diff --git a/.gitattributes b/.gitattributes new file mode 100644 index 00000000..10ad0570 --- /dev/null +++ b/.gitattributes @@ -0,0 +1 @@ +concordantmodes/_version.py export-subst diff --git a/.github/workflows/lint.yaml b/.github/workflows/lint.yaml new file mode 100644 index 00000000..b8991715 --- /dev/null +++ b/.github/workflows/lint.yaml @@ -0,0 +1,34 @@ +name: Lint + +on: + push: + branches: + - master + pull_request: + branches: + - master + +jobs: + build: + runs-on: ubuntu-latest + strategy: + matrix: + python-version: [3.9] + + steps: + - uses: actions/checkout@v2 + + - name: Python Setup + uses: actions/setup-python@v1 + with: + python-version: ${{ matrix.python-version }} + + - name: Create Environment + shell: bash + run: | + python -m pip install --upgrade pip + python -m pip install black==22.10 # pinned because the style changes with version + - name: Lint + shell: bash + run: black concordantmodes --check + diff --git a/.gitignore b/.gitignore new file mode 100644 index 00000000..1b7be129 --- /dev/null +++ b/.gitignore @@ -0,0 +1,4 @@ +concordantmodes.egg-info/ +concordantmodes/__pycache__/ +concordantmodes.*pyc + diff --git a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step1/DispsInit/1/input.dat b/Example/1_H2O/psi4/CMA_0A/manual_submission/Step1/DispsInit/1/input.dat deleted file mode 100644 index 805a39ca..00000000 --- a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step1/DispsInit/1/input.dat +++ /dev/null @@ -1,24 +0,0 @@ -# o-Benzyne preliminary computations - -memory 14 gb - -molecule { - 0 1 - units bohr - H -0.0000000000 -1.4246254000 0.9959240800 - O 0.0000000000 0.0000000000 -0.1255045400 - H -0.0000000000 1.4246254000 0.9959240800 -} - -set { - basis 6-31g* - reference rhf - e_convergence 10 - d_convergence 10 - r_convergence 8 - maxiter 300 - freeze_core True -} - -e, wfn = energy('b3lyp', return_wfn = True) -psi4.print_out('Giraffe The Energy is %.12f \n'%(e)) diff --git a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step1/DispsInit/10/input.dat b/Example/1_H2O/psi4/CMA_0A/manual_submission/Step1/DispsInit/10/input.dat deleted file mode 100644 index f92cfb9e..00000000 --- a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step1/DispsInit/10/input.dat +++ /dev/null @@ -1,24 +0,0 @@ -# o-Benzyne preliminary computations - -memory 14 gb - -molecule { - 0 1 - units bohr - H 0.0000000000 -1.4349429935 0.9968712246 - O 0.0000000000 0.0049637879 -0.1234914625 - H 0.0000000000 1.4299792057 0.9929638579 -} - -set { - basis 6-31g* - reference rhf - e_convergence 10 - d_convergence 10 - r_convergence 8 - maxiter 300 - freeze_core True -} - -e, wfn = energy('b3lyp', return_wfn = True) -psi4.print_out('Giraffe The Energy is %.12f \n'%(e)) diff --git a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step1/DispsInit/11/input.dat b/Example/1_H2O/psi4/CMA_0A/manual_submission/Step1/DispsInit/11/input.dat deleted file mode 100644 index 1a8b5542..00000000 --- a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step1/DispsInit/11/input.dat +++ /dev/null @@ -1,24 +0,0 @@ -# o-Benzyne preliminary computations - -memory 14 gb - -molecule { - 0 1 - units bohr - H -0.0000000000 -1.4143086889 0.9949479985 - O 0.0000000000 -0.0049809420 -0.1274732469 - H 0.0000000000 1.4192896310 0.9988688684 -} - -set { - basis 6-31g* - reference rhf - e_convergence 10 - d_convergence 10 - r_convergence 8 - maxiter 300 - freeze_core True -} - -e, wfn = energy('b3lyp', return_wfn = True) -psi4.print_out('Giraffe The Energy is %.12f \n'%(e)) diff --git a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step1/DispsInit/12/input.dat b/Example/1_H2O/psi4/CMA_0A/manual_submission/Step1/DispsInit/12/input.dat deleted file mode 100644 index b61e4769..00000000 --- a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step1/DispsInit/12/input.dat +++ /dev/null @@ -1,24 +0,0 @@ -# o-Benzyne preliminary computations - -memory 14 gb - -molecule { - 0 1 - units bohr - H 0.0000000000 -1.4324558849 0.9949211836 - O 0.0000000000 -0.0000000000 -0.1234987471 - H 0.0000000000 1.4324558849 0.9949211836 -} - -set { - basis 6-31g* - reference rhf - e_convergence 10 - d_convergence 10 - r_convergence 8 - maxiter 300 - freeze_core True -} - -e, wfn = energy('b3lyp', return_wfn = True) -psi4.print_out('Giraffe The Energy is %.12f \n'%(e)) diff --git a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step1/DispsInit/13/input.dat b/Example/1_H2O/psi4/CMA_0A/manual_submission/Step1/DispsInit/13/input.dat deleted file mode 100644 index 8b302b84..00000000 --- a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step1/DispsInit/13/input.dat +++ /dev/null @@ -1,24 +0,0 @@ -# o-Benzyne preliminary computations - -memory 14 gb - -molecule { - 0 1 - units bohr - H -0.0000000000 -1.4167936339 0.9969121510 - O 0.0000000000 0.0000000000 -0.1274806819 - H 0.0000000000 1.4167936339 0.9969121510 -} - -set { - basis 6-31g* - reference rhf - e_convergence 10 - d_convergence 10 - r_convergence 8 - maxiter 300 - freeze_core True -} - -e, wfn = energy('b3lyp', return_wfn = True) -psi4.print_out('Giraffe The Energy is %.12f \n'%(e)) diff --git a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step1/DispsInit/2/input.dat b/Example/1_H2O/psi4/CMA_0A/manual_submission/Step1/DispsInit/2/input.dat deleted file mode 100644 index 49b19717..00000000 --- a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step1/DispsInit/2/input.dat +++ /dev/null @@ -1,24 +0,0 @@ -# o-Benzyne preliminary computations - -memory 14 gb - -molecule { - 0 1 - units bohr - H 0.0000000000 -1.4236157650 0.9933244979 - O 0.0000000000 -0.0000000000 -0.1203053757 - H 0.0000000000 1.4236157650 0.9933244979 -} - -set { - basis 6-31g* - reference rhf - e_convergence 10 - d_convergence 10 - r_convergence 8 - maxiter 300 - freeze_core True -} - -e, wfn = energy('b3lyp', return_wfn = True) -psi4.print_out('Giraffe The Energy is %.12f \n'%(e)) diff --git a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step1/DispsInit/3/input.dat b/Example/1_H2O/psi4/CMA_0A/manual_submission/Step1/DispsInit/3/input.dat deleted file mode 100644 index 41816798..00000000 --- a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step1/DispsInit/3/input.dat +++ /dev/null @@ -1,24 +0,0 @@ -# o-Benzyne preliminary computations - -memory 14 gb - -molecule { - 0 1 - units bohr - H -0.0000000000 -1.4256007002 0.9985291424 - O 0.0000000000 0.0000000000 -0.1307146648 - H 0.0000000000 1.4256007002 0.9985291424 -} - -set { - basis 6-31g* - reference rhf - e_convergence 10 - d_convergence 10 - r_convergence 8 - maxiter 300 - freeze_core True -} - -e, wfn = energy('b3lyp', return_wfn = True) -psi4.print_out('Giraffe The Energy is %.12f \n'%(e)) diff --git a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step1/DispsInit/4/input.dat b/Example/1_H2O/psi4/CMA_0A/manual_submission/Step1/DispsInit/4/input.dat deleted file mode 100644 index 01d8781d..00000000 --- a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step1/DispsInit/4/input.dat +++ /dev/null @@ -1,24 +0,0 @@ -# o-Benzyne preliminary computations - -memory 14 gb - -molecule { - 0 1 - units bohr - H -0.0000000000 -1.4261040319 0.9952752756 - O 0.0000000000 0.0049657429 -0.1202980255 - H 0.0000000000 1.4211382889 0.9913663699 -} - -set { - basis 6-31g* - reference rhf - e_convergence 10 - d_convergence 10 - r_convergence 8 - maxiter 300 - freeze_core True -} - -e, wfn = energy('b3lyp', return_wfn = True) -psi4.print_out('Giraffe The Energy is %.12f \n'%(e)) diff --git a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step1/DispsInit/5/input.dat b/Example/1_H2O/psi4/CMA_0A/manual_submission/Step1/DispsInit/5/input.dat deleted file mode 100644 index 425df4af..00000000 --- a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step1/DispsInit/5/input.dat +++ /dev/null @@ -1,24 +0,0 @@ -# o-Benzyne preliminary computations - -memory 14 gb - -molecule { - 0 1 - units bohr - H 0.0000000000 -1.4231165867 0.9965658223 - O 0.0000000000 -0.0049789132 -0.1307072976 - H 0.0000000000 1.4280954999 1.0004850952 -} - -set { - basis 6-31g* - reference rhf - e_convergence 10 - d_convergence 10 - r_convergence 8 - maxiter 300 - freeze_core True -} - -e, wfn = energy('b3lyp', return_wfn = True) -psi4.print_out('Giraffe The Energy is %.12f \n'%(e)) diff --git a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step1/DispsInit/6/input.dat b/Example/1_H2O/psi4/CMA_0A/manual_submission/Step1/DispsInit/6/input.dat deleted file mode 100644 index 84b860a1..00000000 --- a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step1/DispsInit/6/input.dat +++ /dev/null @@ -1,24 +0,0 @@ -# o-Benzyne preliminary computations - -memory 14 gb - -molecule { - 0 1 - units bohr - H 0.0000000000 -1.4314233748 0.9923195010 - O 0.0000000000 -0.0000000000 -0.1182953820 - H 0.0000000000 1.4314233748 0.9923195010 -} - -set { - basis 6-31g* - reference rhf - e_convergence 10 - d_convergence 10 - r_convergence 8 - maxiter 300 - freeze_core True -} - -e, wfn = energy('b3lyp', return_wfn = True) -psi4.print_out('Giraffe The Energy is %.12f \n'%(e)) diff --git a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step1/DispsInit/7/input.dat b/Example/1_H2O/psi4/CMA_0A/manual_submission/Step1/DispsInit/7/input.dat deleted file mode 100644 index 16483a96..00000000 --- a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step1/DispsInit/7/input.dat +++ /dev/null @@ -1,24 +0,0 @@ -# o-Benzyne preliminary computations - -memory 14 gb - -molecule { - 0 1 - units bohr - H -0.0000000000 -1.4177461021 0.9995150687 - O 0.0000000000 0.0000000000 -0.1326865174 - H 0.0000000000 1.4177461021 0.9995150687 -} - -set { - basis 6-31g* - reference rhf - e_convergence 10 - d_convergence 10 - r_convergence 8 - maxiter 300 - freeze_core True -} - -e, wfn = energy('b3lyp', return_wfn = True) -psi4.print_out('Giraffe The Energy is %.12f \n'%(e)) diff --git a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step1/DispsInit/8/input.dat b/Example/1_H2O/psi4/CMA_0A/manual_submission/Step1/DispsInit/8/input.dat deleted file mode 100644 index ae97690e..00000000 --- a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step1/DispsInit/8/input.dat +++ /dev/null @@ -1,24 +0,0 @@ -# o-Benzyne preliminary computations - -memory 14 gb - -molecule { - 0 1 - units bohr - H -0.0000000000 -1.4271169322 0.9978774440 - O 0.0000000000 0.0049723254 -0.1254971809 - H 0.0000000000 1.4221446069 0.9939633569 -} - -set { - basis 6-31g* - reference rhf - e_convergence 10 - d_convergence 10 - r_convergence 8 - maxiter 300 - freeze_core True -} - -e, wfn = energy('b3lyp', return_wfn = True) -psi4.print_out('Giraffe The Energy is %.12f \n'%(e)) diff --git a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step1/DispsInit/9/input.dat b/Example/1_H2O/psi4/CMA_0A/manual_submission/Step1/DispsInit/9/input.dat deleted file mode 100644 index 78507bf9..00000000 --- a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step1/DispsInit/9/input.dat +++ /dev/null @@ -1,24 +0,0 @@ -# o-Benzyne preliminary computations - -memory 14 gb - -molecule { - 0 1 - units bohr - H 0.0000000000 -1.4221446069 0.9939633569 - O 0.0000000000 -0.0049723254 -0.1254971809 - H 0.0000000000 1.4271169322 0.9978774440 -} - -set { - basis 6-31g* - reference rhf - e_convergence 10 - d_convergence 10 - r_convergence 8 - maxiter 300 - freeze_core True -} - -e, wfn = energy('b3lyp', return_wfn = True) -psi4.print_out('Giraffe The Energy is %.12f \n'%(e)) diff --git a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step1/main.py b/Example/1_H2O/psi4/CMA_0A/manual_submission/Step1/main.py deleted file mode 100644 index a4e70c10..00000000 --- a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step1/main.py +++ /dev/null @@ -1,23 +0,0 @@ -from concordantmodes.options import Options - -options_kwargs = { - "queue": "gen3.q,gen4.q,gen6.q,debug.q", - "program_init": "psi4@master", - "program": "psi4@master", - "energy_regex": r"Giraffe The Energy is\s+(\-\d+\.\d+)", - "energy_regex_init": r"Giraffe The Energy is\s+(\-\d+\.\d+)", - "cart_insert_init": 7, - "cart_insert": 7, - "gen_disps_init": True, - "calc_init" : False, - "coords": "Redundant", - "success_regex_init": r"beer", - "success_regex": r"beer", -} -options_obj = Options(**options_kwargs) - -# 3. call Concordant Modes Program -from concordantmodes.cma import ConcordantModes - -CMA_obj = ConcordantModes(options_obj) -CMA_obj.run() diff --git a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step1/nohup.out b/Example/1_H2O/psi4/CMA_0A/manual_submission/Step1/nohup.out deleted file mode 100644 index 8468a81d..00000000 --- a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step1/nohup.out +++ /dev/null @@ -1,33 +0,0 @@ -Initial Geometric Internal Coordinate Values: -['1' '2'] R1 = 1.8130525861320914 -['2' '3'] R2 = 1.8130525861320914 -['1' '2' '3'] A1 = 103.58217001794341 -Final Geometric Internal Coordinate Values: -['1' '2'] R1 = 1.8130525861320914 -['2' '3'] R2 = 1.8130525861320914 -['1' '2' '3'] A1 = 103.58217001794341 -Final - Initial Geometric Internal Coordinate Values: -R1 = 0.0 -R2 = 0.0 -A1 = 0.0 -proj singular values: -[1.53208488 1.494938 0.88182498] - frequency #: 1 2 3 --------------------------------------------------- - frequency: 0.0 0.0 0.0 --------------------------------------------------- - H1 O2 STRE: 31.5 50.0 18.5 - O2 H3 STRE: 31.5 50.0 18.5 - H1 O2 H3 BEND: 37.1 0.0 62.9 - -Normal Coordinate Values: -Normal Coordinate #1 : -0.93281 -Normal Coordinate #2 : -0.00000 -Normal Coordinate #3 : 2.99541 -The initial displacements have been generated, now they must be run locally. -Traceback (most recent call last): - File "/home/vulcan/mel64643/packages/concordantmodes/Example/1_H2O/psi4/CMA_0A/manual_submission/Step1/main.py", line 23, in - CMA_obj.run() - File "/home/vulcan/mel64643/packages/concordantmodes/cma.py", line 150, in run - raise RuntimeError -RuntimeError diff --git a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step2/DispsInit/1/input.dat b/Example/1_H2O/psi4/CMA_0A/manual_submission/Step2/DispsInit/1/input.dat deleted file mode 100644 index 805a39ca..00000000 --- a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step2/DispsInit/1/input.dat +++ /dev/null @@ -1,24 +0,0 @@ -# o-Benzyne preliminary computations - -memory 14 gb - -molecule { - 0 1 - units bohr - H -0.0000000000 -1.4246254000 0.9959240800 - O 0.0000000000 0.0000000000 -0.1255045400 - H -0.0000000000 1.4246254000 0.9959240800 -} - -set { - basis 6-31g* - reference rhf - e_convergence 10 - d_convergence 10 - r_convergence 8 - maxiter 300 - freeze_core True -} - -e, wfn = energy('b3lyp', return_wfn = True) -psi4.print_out('Giraffe The Energy is %.12f \n'%(e)) diff --git a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step2/DispsInit/1/output.dat b/Example/1_H2O/psi4/CMA_0A/manual_submission/Step2/DispsInit/1/output.dat deleted file mode 100644 index f725e47d..00000000 --- a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step2/DispsInit/1/output.dat +++ /dev/null @@ -1,326 +0,0 @@ - - ----------------------------------------------------------------------- - Psi4: An Open-Source Ab Initio Electronic Structure Package - Psi4 1.4a2.dev629 - - Git: Rev {master} 2938fc2 dirty - - - D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, - M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, - A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, - R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, - J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, - B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, - K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, - F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, - J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 - - Additional Code Authors - E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, - J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, - P. Verma, and M. H. Lechner - - Previous Authors, Complete List of Code Contributors, - and Citations for Specific Modules - https://github.com/psi4/psi4/blob/master/codemeta.json - https://github.com/psi4/psi4/graphs/contributors - http://psicode.org/psi4manual/master/introduction.html#citing-psifour - - ----------------------------------------------------------------------- - - - Psi4 started on: Saturday, 22 October 2022 01:50AM - - Process ID: 21132 - Host: n091 - PSIDATADIR: /opt/psi/4/master/share/psi4 - Memory: 500.0 MiB - Threads: 4 - - ==> Input File <== - --------------------------------------------------------------------------- -# o-Benzyne preliminary computations - -memory 14 gb - -molecule { - 0 1 - units bohr - H -0.0000000000 -1.4246254000 0.9959240800 - O 0.0000000000 0.0000000000 -0.1255045400 - H -0.0000000000 1.4246254000 0.9959240800 -} - -set { - basis 6-31g* - reference rhf - e_convergence 10 - d_convergence 10 - r_convergence 8 - maxiter 300 - freeze_core True -} - -e, wfn = energy('b3lyp', return_wfn = True) -psi4.print_out('Giraffe The Energy is %.12f \n'%(e)) --------------------------------------------------------------------------- - - Memory set to 13.039 GiB by Python driver. - -Scratch directory: /tmp/794765.1.gen6.q/ - -*** tstart() called on n091 -*** at Sat Oct 22 01:50:46 2022 - - => Loading Basis Set <= - - Name: 6-31G* - Role: ORBITAL - Keyword: BASIS - atoms 1, 3 entry H line 44 file /opt/psi/4/master/share/psi4/basis/6-31gs.gbs - atoms 2 entry O line 145 file /opt/psi/4/master/share/psi4/basis/6-31gs.gbs - - - --------------------------------------------------------- - SCF - by Justin Turney, Rob Parrish, Andy Simmonett - and Daniel G. A. Smith - RKS Reference - 4 Threads, 13351 MiB Core - --------------------------------------------------------- - - ==> Geometry <== - - Molecular point group: c2v - Full point group: C2v - - Geometry (in Bohr), charge = 0, multiplicity = 1: - - Center X Y Z Mass - ------------ ----------------- ----------------- ----------------- ----------------- - H 0.000000000000 -1.424625400000 0.995924078091 1.007825032230 - O 0.000000000000 0.000000000000 -0.125504541909 15.994914619570 - H -0.000000000000 1.424625400000 0.995924078091 1.007825032230 - - Running in c2v symmetry. - - Rotational constants: A = 26.74122 B = 14.71559 C = 9.49212 [cm^-1] - Rotational constants: A = 801681.62459 B = 441162.33894 C = 284566.48700 [MHz] - Nuclear repulsion = 9.175865170715298 - - Charge = 0 - Multiplicity = 1 - Electrons = 10 - Nalpha = 5 - Nbeta = 5 - - ==> Algorithm <== - - SCF Algorithm Type is DF. - DIIS enabled. - MOM disabled. - Fractional occupation disabled. - Guess Type is SAD. - Energy threshold = 1.00e-10 - Density threshold = 1.00e-10 - Integral threshold = 0.00e+00 - - ==> Primary Basis <== - - Basis Set: 6-31G* - Blend: 6-31G* - Number of shells: 10 - Number of basis function: 19 - Number of Cartesian functions: 19 - Spherical Harmonics?: false - Max angular momentum: 2 - - ==> DFT Potential <== - - => Composite Functional: B3LYP <= - - B3LYP Hyb-GGA Exchange-Correlation Functional - - P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) - - Deriv = 1 - GGA = TRUE - Meta = FALSE - - Exchange Hybrid = TRUE - MP2 Hybrid = FALSE - - => Exchange Functionals <= - - 0.0800 Slater exchange - 0.7200 Becke 88 - - => Exact (HF) Exchange <= - - 0.2000 HF - - => Correlation Functionals <= - - 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) - 0.8100 Lee, Yang & Parr - - => Molecular Quadrature <= - - Radial Scheme = TREUTLER - Pruning Scheme = NONE - Nuclear Scheme = TREUTLER - - BS radius alpha = 1 - Pruning alpha = 1 - Radial Points = 75 - Spherical Points = 302 - Total Points = 65910 - Total Blocks = 549 - Max Points = 254 - Max Functions = 19 - Weights Tolerance = 1.00E-15 - - => Loading Basis Set <= - - Name: (6-31G* AUX) - Role: JKFIT - Keyword: DF_BASIS_SCF - atoms 1, 3 entry H line 51 file /opt/psi/4/master/share/psi4/basis/cc-pvdz-jkfit.gbs - atoms 2 entry O line 221 file /opt/psi/4/master/share/psi4/basis/cc-pvdz-jkfit.gbs - - ==> Integral Setup <== - - DFHelper Memory: AOs need 0.001 GiB; user supplied 9.743 GiB. Using in-core AOs. - - ==> MemDFJK: Density-Fitted J/K Matrices <== - - J tasked: Yes - K tasked: Yes - wK tasked: No - OpenMP threads: 4 - Memory [MiB]: 9976 - Algorithm: Core - Schwarz Cutoff: 1E-12 - Mask sparsity (%): 0.0000 - Fitting Condition: 1E-10 - - => Auxiliary Basis Set <= - - Basis Set: (6-31G* AUX) - Blend: CC-PVDZ-JKFIT - Number of shells: 42 - Number of basis function: 131 - Number of Cartesian functions: 131 - Spherical Harmonics?: false - Max angular momentum: 3 - - Cached 100.0% of DFT collocation blocks in 0.036 [GiB]. - - Minimum eigenvalue in the overlap matrix is 2.1569357014E-02. - Reciprocal condition number of the overlap matrix is 5.0493692337E-03. - Using symmetric orthogonalization. - - ==> Pre-Iterations <== - - SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). - - ------------------------- - Irrep Nso Nmo - ------------------------- - A1 10 10 - A2 1 1 - B1 3 3 - B2 5 5 - ------------------------- - Total 19 19 - ------------------------- - - ==> Iterations <== - - Total Energy Delta E RMS |[F,P]| - - @DF-RKS iter SAD: -76.11466033915494 -7.61147e+01 0.00000e+00 - @DF-RKS iter 1: -76.26235612717130 -1.47696e-01 5.44025e-02 DIIS - @DF-RKS iter 2: -76.11239392446508 1.49962e-01 7.69730e-02 DIIS - @DF-RKS iter 3: -76.40874716838179 -2.96353e-01 8.28568e-04 DIIS - @DF-RKS iter 4: -76.40879099479490 -4.38264e-05 2.22937e-04 DIIS - @DF-RKS iter 5: -76.40879326192646 -2.26713e-06 4.13642e-05 DIIS - @DF-RKS iter 6: -76.40879334691736 -8.49909e-08 1.33024e-06 DIIS - @DF-RKS iter 7: -76.40879334702177 -1.04407e-10 6.08378e-08 DIIS - @DF-RKS iter 8: -76.40879334702207 -2.98428e-13 8.16243e-09 DIIS - @DF-RKS iter 9: -76.40879334702207 0.00000e+00 4.57241e-10 DIIS - @DF-RKS iter 10: -76.40879334702205 1.42109e-14 1.09040e-11 DIIS - Energy and wave function converged. - - - ==> Post-Iterations <== - - Orbital Energies [Eh] - --------------------- - - Doubly Occupied: - - 1A1 -19.136601 2A1 -1.002007 1B2 -0.520518 - 3A1 -0.372989 1B1 -0.291892 - - Virtual: - - 4A1 0.065137 2B2 0.151431 3B2 0.776325 - 5A1 0.869867 2B1 0.890685 6A1 0.896813 - 4B2 1.068038 7A1 1.195176 8A1 1.726958 - 1A2 1.744509 3B1 1.778436 9A1 2.291770 - 5B2 2.592962 10A1 3.556519 - - Final Occupation by Irrep: - A1 A2 B1 B2 - DOCC [ 3, 0, 1, 1 ] - - @DF-RKS Final Energy: -76.40879334702205 - - => Energetics <= - - Nuclear Repulsion Energy = 9.1758651707152978 - One-Electron Energy = -123.0925149252534112 - Two-Electron Energy = 45.0700295864612457 - DFT Exchange-Correlation Energy = -7.5621731789451907 - Empirical Dispersion Energy = 0.0000000000000000 - VV10 Nonlocal Energy = 0.0000000000000000 - Total Energy = -76.4087933470220548 - -Computation Completed - - -Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] - -Properties computed using the SCF density matrix - - Nuclear Dipole Moment: [e a0] - X: 0.0000 Y: 0.0000 Z: 0.9878 - - Electronic Dipole Moment: [e a0] - X: 0.0000 Y: 0.0000 Z: -0.1642 - - Dipole Moment: [e a0] - X: 0.0000 Y: 0.0000 Z: 0.8236 Total: 0.8236 - - Dipole Moment: [D] - X: 0.0000 Y: 0.0000 Z: 2.0934 Total: 2.0934 - - -*** tstop() called on n091 at Sat Oct 22 01:50:47 2022 -Module time: - user time = 3.02 seconds = 0.05 minutes - system time = 0.05 seconds = 0.00 minutes - total time = 1 seconds = 0.02 minutes -Total time: - user time = 3.02 seconds = 0.05 minutes - system time = 0.05 seconds = 0.00 minutes - total time = 1 seconds = 0.02 minutes -Giraffe The Energy is -76.408793347022 - - Psi4 stopped on: Saturday, 22 October 2022 01:50AM - Psi4 wall time for execution: 0:00:01.38 - -*** Psi4 exiting successfully. Buy a developer a beer! diff --git a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step2/DispsInit/1/timer.dat b/Example/1_H2O/psi4/CMA_0A/manual_submission/Step2/DispsInit/1/timer.dat deleted file mode 100644 index ca0a453a..00000000 --- a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step2/DispsInit/1/timer.dat +++ /dev/null @@ -1,76 +0,0 @@ - -Host: n091 - -Timers On : Sat Oct 22 01:50:41 2022 -Timers Off: Sat Oct 22 01:50:47 2022 - -Wall Time: 6.55 seconds - - Time (seconds) -Module User System Wall Calls -V: Grid : 0.117u 0.000s 0.017w 1 calls -DFH: sparsity prep : 0.017u 0.000s 0.177w 1 calls -DFH: initialize() : 0.233u 0.033s 0.080w 1 calls -DFH: AO Construction : 0.017u 0.000s 0.001w 1 calls -DFH: AO-Met. Contraction : 0.000u 0.000s 0.000w 1 calls -HF: Form core H : 0.100u 0.000s 0.019w 1 calls -HF: Form S/X : 0.000u 0.000s 0.000w 1 calls -HF: Guess : 1.117u 0.000s 0.170w 1 calls -SAD Guess : 1.050u 0.000s 0.160w 1 calls -HF: Form G : 1.833u 0.017s 0.281w 11 calls -RV: Form V : 1.767u 0.017s 0.270w 11 calls -Properties : 0.098p 6039 calls -Functional : 0.866p 6039 calls -V_xc : 0.106p 6039 calls -JK: D : 0.000u 0.000s 0.000w 11 calls -JK: USO2AO : 0.000u 0.000s 0.000w 11 calls -JK: JK : 0.000u 0.000s 0.001w 11 calls -DFH: compute_JK() : 0.000u 0.000s 0.001w 11 calls -DFH: Grabbing AOs : 0.000u 0.000s 0.000w 11 calls -DFH: compute_J : 0.000u 0.000s 0.000w 11 calls -DFH: compute_K : 0.000u 0.000s 0.000w 11 calls -JK: AO2USO : 0.000u 0.000s 0.000w 11 calls -HF: Form F : 0.000u 0.000s 0.000w 11 calls -HF: Form D : 0.000u 0.000s 0.000w 11 calls -HF: DIIS : 0.033u 0.000s 0.006w 10 calls -DIISManager::add_entry : 0.000u 0.000s 0.001w 10 calls -DIISManager::extrapolate : 0.000u 0.000s 0.001w 10 calls -bMatrix setup : 0.000u 0.000s 0.000w 10 calls -bMatrix pseudoinverse : 0.000u 0.000s 0.000w 10 calls -New vector : 0.000u 0.000s 0.000w 10 calls -HF: Form C : 0.000u 0.000s 0.000w 10 calls - --------------------------------------------------------------------------------------- -V: Grid : 0.117u 0.000s 0.017w 1 calls -DFH: sparsity prep : 0.017u 0.000s 0.177w 1 calls -DFH: initialize() : 0.233u 0.033s 0.080w 1 calls -| DFH: AO Construction : 0.017u 0.000s 0.001w 1 calls -| DFH: AO-Met. Contraction : 0.000u 0.000s 0.000w 1 calls -HF: Form core H : 0.100u 0.000s 0.019w 1 calls -HF: Form S/X : 0.000u 0.000s 0.000w 1 calls -HF: Guess : 1.117u 0.000s 0.170w 1 calls -| SAD Guess : 1.050u 0.000s 0.160w 1 calls -HF: Form G : 1.833u 0.017s 0.281w 11 calls -| RV: Form V : 1.767u 0.017s 0.270w 11 calls -| | Properties : 0.098p 6039 calls -| | Functional : 0.866p 6039 calls -| | V_xc : 0.106p 6039 calls -| JK: D : 0.000u 0.000s 0.000w 11 calls -| JK: USO2AO : 0.000u 0.000s 0.000w 11 calls -| JK: JK : 0.000u 0.000s 0.001w 11 calls -| | DFH: compute_JK() : 0.000u 0.000s 0.001w 11 calls -| | | DFH: Grabbing AOs : 0.000u 0.000s 0.000w 11 calls -| | | DFH: compute_J : 0.000u 0.000s 0.000w 11 calls -| | | DFH: compute_K : 0.000u 0.000s 0.000w 11 calls -| JK: AO2USO : 0.000u 0.000s 0.000w 11 calls -HF: Form F : 0.000u 0.000s 0.000w 11 calls -HF: Form D : 0.000u 0.000s 0.000w 11 calls -HF: DIIS : 0.033u 0.000s 0.006w 10 calls -| DIISManager::add_entry : 0.000u 0.000s 0.001w 10 calls -| DIISManager::extrapolate : 0.000u 0.000s 0.001w 10 calls -| | bMatrix setup : 0.000u 0.000s 0.000w 10 calls -| | bMatrix pseudoinverse : 0.000u 0.000s 0.000w 10 calls -| | New vector : 0.000u 0.000s 0.000w 10 calls -HF: Form C : 0.000u 0.000s 0.000w 10 calls - -************************************************************************************** diff --git a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step2/DispsInit/10/input.dat b/Example/1_H2O/psi4/CMA_0A/manual_submission/Step2/DispsInit/10/input.dat deleted file mode 100644 index f92cfb9e..00000000 --- a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step2/DispsInit/10/input.dat +++ /dev/null @@ -1,24 +0,0 @@ -# o-Benzyne preliminary computations - -memory 14 gb - -molecule { - 0 1 - units bohr - H 0.0000000000 -1.4349429935 0.9968712246 - O 0.0000000000 0.0049637879 -0.1234914625 - H 0.0000000000 1.4299792057 0.9929638579 -} - -set { - basis 6-31g* - reference rhf - e_convergence 10 - d_convergence 10 - r_convergence 8 - maxiter 300 - freeze_core True -} - -e, wfn = energy('b3lyp', return_wfn = True) -psi4.print_out('Giraffe The Energy is %.12f \n'%(e)) diff --git a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step2/DispsInit/10/output.dat b/Example/1_H2O/psi4/CMA_0A/manual_submission/Step2/DispsInit/10/output.dat deleted file mode 100644 index ec4ab8e0..00000000 --- a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step2/DispsInit/10/output.dat +++ /dev/null @@ -1,325 +0,0 @@ - - ----------------------------------------------------------------------- - Psi4: An Open-Source Ab Initio Electronic Structure Package - Psi4 1.4a2.dev629 - - Git: Rev {master} 2938fc2 dirty - - - D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, - M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, - A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, - R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, - J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, - B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, - K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, - F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, - J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 - - Additional Code Authors - E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, - J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, - P. Verma, and M. H. Lechner - - Previous Authors, Complete List of Code Contributors, - and Citations for Specific Modules - https://github.com/psi4/psi4/blob/master/codemeta.json - https://github.com/psi4/psi4/graphs/contributors - http://psicode.org/psi4manual/master/introduction.html#citing-psifour - - ----------------------------------------------------------------------- - - - Psi4 started on: Saturday, 22 October 2022 01:52AM - - Process ID: 27414 - Host: n082 - PSIDATADIR: /opt/psi/4/master/share/psi4 - Memory: 500.0 MiB - Threads: 4 - - ==> Input File <== - --------------------------------------------------------------------------- -# o-Benzyne preliminary computations - -memory 14 gb - -molecule { - 0 1 - units bohr - H 0.0000000000 -1.4349429935 0.9968712246 - O 0.0000000000 0.0049637879 -0.1234914625 - H 0.0000000000 1.4299792057 0.9929638579 -} - -set { - basis 6-31g* - reference rhf - e_convergence 10 - d_convergence 10 - r_convergence 8 - maxiter 300 - freeze_core True -} - -e, wfn = energy('b3lyp', return_wfn = True) -psi4.print_out('Giraffe The Energy is %.12f \n'%(e)) --------------------------------------------------------------------------- - - Memory set to 13.039 GiB by Python driver. - -Scratch directory: /tmp/794765.10.gen6.q/ - -*** tstart() called on n082 -*** at Sat Oct 22 01:52:07 2022 - - => Loading Basis Set <= - - Name: 6-31G* - Role: ORBITAL - Keyword: BASIS - atoms 1, 3 entry H line 44 file /opt/psi/4/master/share/psi4/basis/6-31gs.gbs - atoms 2 entry O line 145 file /opt/psi/4/master/share/psi4/basis/6-31gs.gbs - - - --------------------------------------------------------- - SCF - by Justin Turney, Rob Parrish, Andy Simmonett - and Daniel G. A. Smith - RKS Reference - 4 Threads, 13351 MiB Core - --------------------------------------------------------- - - ==> Geometry <== - - Molecular point group: cs - Full point group: Cs - - Geometry (in Bohr), charge = 0, multiplicity = 1: - - Center X Y Z Mass - ------------ ----------------- ----------------- ----------------- ----------------- - H 1.439073498865 -0.995196085161 0.000000000000 1.007825032230 - O -0.000833282535 0.125166601939 0.000000000000 15.994914619570 - H -1.425848700335 -0.991288718461 0.000000000000 1.007825032230 - - Running in cs symmetry. - - Rotational constants: A = 26.88839 B = 14.55391 C = 9.44280 [cm^-1] - Rotational constants: A = 806093.76746 B = 436315.19446 C = 283087.91202 [MHz] - Nuclear repulsion = 9.153168123508166 - - Charge = 0 - Multiplicity = 1 - Electrons = 10 - Nalpha = 5 - Nbeta = 5 - - ==> Algorithm <== - - SCF Algorithm Type is DF. - DIIS enabled. - MOM disabled. - Fractional occupation disabled. - Guess Type is SAD. - Energy threshold = 1.00e-10 - Density threshold = 1.00e-10 - Integral threshold = 0.00e+00 - - ==> Primary Basis <== - - Basis Set: 6-31G* - Blend: 6-31G* - Number of shells: 10 - Number of basis function: 19 - Number of Cartesian functions: 19 - Spherical Harmonics?: false - Max angular momentum: 2 - - ==> DFT Potential <== - - => Composite Functional: B3LYP <= - - B3LYP Hyb-GGA Exchange-Correlation Functional - - P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) - - Deriv = 1 - GGA = TRUE - Meta = FALSE - - Exchange Hybrid = TRUE - MP2 Hybrid = FALSE - - => Exchange Functionals <= - - 0.0800 Slater exchange - 0.7200 Becke 88 - - => Exact (HF) Exchange <= - - 0.2000 HF - - => Correlation Functionals <= - - 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) - 0.8100 Lee, Yang & Parr - - => Molecular Quadrature <= - - Radial Scheme = TREUTLER - Pruning Scheme = NONE - Nuclear Scheme = TREUTLER - - BS radius alpha = 1 - Pruning alpha = 1 - Radial Points = 75 - Spherical Points = 302 - Total Points = 65918 - Total Blocks = 559 - Max Points = 253 - Max Functions = 19 - Weights Tolerance = 1.00E-15 - - => Loading Basis Set <= - - Name: (6-31G* AUX) - Role: JKFIT - Keyword: DF_BASIS_SCF - atoms 1, 3 entry H line 51 file /opt/psi/4/master/share/psi4/basis/cc-pvdz-jkfit.gbs - atoms 2 entry O line 221 file /opt/psi/4/master/share/psi4/basis/cc-pvdz-jkfit.gbs - - ==> Integral Setup <== - - DFHelper Memory: AOs need 0.001 GiB; user supplied 9.743 GiB. Using in-core AOs. - - ==> MemDFJK: Density-Fitted J/K Matrices <== - - J tasked: Yes - K tasked: Yes - wK tasked: No - OpenMP threads: 4 - Memory [MiB]: 9976 - Algorithm: Core - Schwarz Cutoff: 1E-12 - Mask sparsity (%): 0.0000 - Fitting Condition: 1E-10 - - => Auxiliary Basis Set <= - - Basis Set: (6-31G* AUX) - Blend: CC-PVDZ-JKFIT - Number of shells: 42 - Number of basis function: 131 - Number of Cartesian functions: 131 - Spherical Harmonics?: false - Max angular momentum: 3 - - Cached 100.0% of DFT collocation blocks in 0.036 [GiB]. - - Minimum eigenvalue in the overlap matrix is 2.2446477884E-02. - Reciprocal condition number of the overlap matrix is 4.8092335648E-03. - Using symmetric orthogonalization. - - ==> Pre-Iterations <== - - SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). - - ------------------------- - Irrep Nso Nmo - ------------------------- - A' 15 15 - A" 4 4 - ------------------------- - Total 19 19 - ------------------------- - - ==> Iterations <== - - Total Energy Delta E RMS |[F,P]| - - @DF-RKS iter SAD: -76.11242142729691 -7.61124e+01 0.00000e+00 - @DF-RKS iter 1: -76.26246183868058 -1.50040e-01 4.06885e-02 DIIS - @DF-RKS iter 2: -76.11131988823601 1.51142e-01 5.76830e-02 DIIS - @DF-RKS iter 3: -76.40879088395600 -2.97471e-01 6.28839e-04 DIIS - @DF-RKS iter 4: -76.40883588949110 -4.50055e-05 1.68638e-04 DIIS - @DF-RKS iter 5: -76.40883820817271 -2.31868e-06 3.12201e-05 DIIS - @DF-RKS iter 6: -76.40883829469757 -8.65249e-08 1.00423e-06 DIIS - @DF-RKS iter 7: -76.40883829480413 -1.06553e-10 7.06098e-08 DIIS - @DF-RKS iter 8: -76.40883829480477 -6.39488e-13 2.13543e-08 DIIS - @DF-RKS iter 9: -76.40883829480481 -4.26326e-14 2.40464e-09 DIIS - @DF-RKS iter 10: -76.40883829480474 7.10543e-14 1.10349e-10 DIIS - @DF-RKS iter 11: -76.40883829480480 -5.68434e-14 4.97728e-12 DIIS - Energy and wave function converged. - - - ==> Post-Iterations <== - - Orbital Energies [Eh] - --------------------- - - Doubly Occupied: - - 1Ap -19.136755 2Ap -1.000604 3Ap -0.520435 - 4Ap -0.371897 1App -0.291570 - - Virtual: - - 5Ap 0.064568 6Ap 0.150743 7Ap 0.776952 - 8Ap 0.866852 2App 0.890812 9Ap 0.895675 - 10Ap 1.067891 11Ap 1.193173 12Ap 1.728856 - 3App 1.744661 4App 1.779347 13Ap 2.289032 - 14Ap 2.589878 15Ap 3.556194 - - Final Occupation by Irrep: - Ap App - DOCC [ 4, 1 ] - - @DF-RKS Final Energy: -76.40883829480480 - - => Energetics <= - - Nuclear Repulsion Energy = 9.1531681235081663 - One-Electron Energy = -123.0538746824283436 - Two-Electron Energy = 45.0523398253411358 - DFT Exchange-Correlation Energy = -7.5604715612257491 - Empirical Dispersion Energy = 0.0000000000000000 - VV10 Nonlocal Energy = 0.0000000000000000 - Total Energy = -76.4088382948047951 - -Computation Completed - - -Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] - -Properties computed using the SCF density matrix - - Nuclear Dipole Moment: [e a0] - X: 0.0066 Y: -0.9852 Z: 0.0000 - - Electronic Dipole Moment: [e a0] - X: -0.0039 Y: 0.1640 Z: 0.0000 - - Dipole Moment: [e a0] - X: 0.0026 Y: -0.8212 Z: 0.0000 Total: 0.8212 - - Dipole Moment: [D] - X: 0.0067 Y: -2.0872 Z: 0.0000 Total: 2.0872 - - -*** tstop() called on n082 at Sat Oct 22 01:52:08 2022 -Module time: - user time = 3.32 seconds = 0.06 minutes - system time = 0.04 seconds = 0.00 minutes - total time = 1 seconds = 0.02 minutes -Total time: - user time = 3.32 seconds = 0.06 minutes - system time = 0.04 seconds = 0.00 minutes - total time = 1 seconds = 0.02 minutes -Giraffe The Energy is -76.408838294805 - - Psi4 stopped on: Saturday, 22 October 2022 01:52AM - Psi4 wall time for execution: 0:00:00.89 - -*** Psi4 exiting successfully. Buy a developer a beer! diff --git a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step2/DispsInit/10/timer.dat b/Example/1_H2O/psi4/CMA_0A/manual_submission/Step2/DispsInit/10/timer.dat deleted file mode 100644 index 57f359d0..00000000 --- a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step2/DispsInit/10/timer.dat +++ /dev/null @@ -1,76 +0,0 @@ - -Host: n082 - -Timers On : Sat Oct 22 01:52:06 2022 -Timers Off: Sat Oct 22 01:52:08 2022 - -Wall Time: 1.88 seconds - - Time (seconds) -Module User System Wall Calls -V: Grid : 0.117u 0.000s 0.020w 1 calls -DFH: sparsity prep : 0.100u 0.000s 0.015w 1 calls -DFH: initialize() : 0.400u 0.017s 0.060w 1 calls -DFH: AO Construction : 0.000u 0.000s 0.001w 1 calls -DFH: AO-Met. Contraction : 0.017u 0.000s 0.000w 1 calls -HF: Form core H : 0.033u 0.000s 0.004w 1 calls -HF: Form S/X : 0.000u 0.000s 0.000w 1 calls -HF: Guess : 1.150u 0.000s 0.173w 1 calls -SAD Guess : 1.083u 0.000s 0.164w 1 calls -HF: Form G : 2.400u 0.000s 0.365w 12 calls -RV: Form V : 2.350u 0.000s 0.353w 12 calls -Properties : 0.139p 6708 calls -Functional : 1.115p 6708 calls -V_xc : 0.146p 6708 calls -JK: D : 0.000u 0.000s 0.000w 12 calls -JK: USO2AO : 0.000u 0.000s 0.000w 12 calls -JK: JK : 0.000u 0.000s 0.001w 12 calls -DFH: compute_JK() : 0.000u 0.000s 0.001w 12 calls -DFH: Grabbing AOs : 0.000u 0.000s 0.000w 12 calls -DFH: compute_J : 0.000u 0.000s 0.000w 12 calls -DFH: compute_K : 0.000u 0.000s 0.000w 12 calls -JK: AO2USO : 0.000u 0.000s 0.000w 12 calls -HF: Form F : 0.000u 0.000s 0.000w 12 calls -HF: Form D : 0.000u 0.000s 0.000w 12 calls -HF: DIIS : 0.033u 0.000s 0.007w 11 calls -DIISManager::add_entry : 0.000u 0.000s 0.002w 11 calls -DIISManager::extrapolate : 0.000u 0.000s 0.001w 11 calls -bMatrix setup : 0.000u 0.000s 0.000w 11 calls -bMatrix pseudoinverse : 0.000u 0.000s 0.000w 11 calls -New vector : 0.000u 0.000s 0.000w 11 calls -HF: Form C : 0.000u 0.000s 0.001w 11 calls - --------------------------------------------------------------------------------------- -V: Grid : 0.117u 0.000s 0.020w 1 calls -DFH: sparsity prep : 0.100u 0.000s 0.015w 1 calls -DFH: initialize() : 0.400u 0.017s 0.060w 1 calls -| DFH: AO Construction : 0.000u 0.000s 0.001w 1 calls -| DFH: AO-Met. Contraction : 0.017u 0.000s 0.000w 1 calls -HF: Form core H : 0.033u 0.000s 0.004w 1 calls -HF: Form S/X : 0.000u 0.000s 0.000w 1 calls -HF: Guess : 1.150u 0.000s 0.173w 1 calls -| SAD Guess : 1.083u 0.000s 0.164w 1 calls -HF: Form G : 2.400u 0.000s 0.365w 12 calls -| RV: Form V : 2.350u 0.000s 0.353w 12 calls -| | Properties : 0.139p 6708 calls -| | Functional : 1.115p 6708 calls -| | V_xc : 0.146p 6708 calls -| JK: D : 0.000u 0.000s 0.000w 12 calls -| JK: USO2AO : 0.000u 0.000s 0.000w 12 calls -| JK: JK : 0.000u 0.000s 0.001w 12 calls -| | DFH: compute_JK() : 0.000u 0.000s 0.001w 12 calls -| | | DFH: Grabbing AOs : 0.000u 0.000s 0.000w 12 calls -| | | DFH: compute_J : 0.000u 0.000s 0.000w 12 calls -| | | DFH: compute_K : 0.000u 0.000s 0.000w 12 calls -| JK: AO2USO : 0.000u 0.000s 0.000w 12 calls -HF: Form F : 0.000u 0.000s 0.000w 12 calls -HF: Form D : 0.000u 0.000s 0.000w 12 calls -HF: DIIS : 0.033u 0.000s 0.007w 11 calls -| DIISManager::add_entry : 0.000u 0.000s 0.002w 11 calls -| DIISManager::extrapolate : 0.000u 0.000s 0.001w 11 calls -| | bMatrix setup : 0.000u 0.000s 0.000w 11 calls -| | bMatrix pseudoinverse : 0.000u 0.000s 0.000w 11 calls -| | New vector : 0.000u 0.000s 0.000w 11 calls -HF: Form C : 0.000u 0.000s 0.001w 11 calls - -************************************************************************************** diff --git a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step2/DispsInit/11/input.dat b/Example/1_H2O/psi4/CMA_0A/manual_submission/Step2/DispsInit/11/input.dat deleted file mode 100644 index 1a8b5542..00000000 --- a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step2/DispsInit/11/input.dat +++ /dev/null @@ -1,24 +0,0 @@ -# o-Benzyne preliminary computations - -memory 14 gb - -molecule { - 0 1 - units bohr - H -0.0000000000 -1.4143086889 0.9949479985 - O 0.0000000000 -0.0049809420 -0.1274732469 - H 0.0000000000 1.4192896310 0.9988688684 -} - -set { - basis 6-31g* - reference rhf - e_convergence 10 - d_convergence 10 - r_convergence 8 - maxiter 300 - freeze_core True -} - -e, wfn = energy('b3lyp', return_wfn = True) -psi4.print_out('Giraffe The Energy is %.12f \n'%(e)) diff --git a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step2/DispsInit/11/output.dat b/Example/1_H2O/psi4/CMA_0A/manual_submission/Step2/DispsInit/11/output.dat deleted file mode 100644 index e692864c..00000000 --- a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step2/DispsInit/11/output.dat +++ /dev/null @@ -1,325 +0,0 @@ - - ----------------------------------------------------------------------- - Psi4: An Open-Source Ab Initio Electronic Structure Package - Psi4 1.4a2.dev629 - - Git: Rev {master} 2938fc2 dirty - - - D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, - M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, - A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, - R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, - J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, - B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, - K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, - F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, - J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 - - Additional Code Authors - E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, - J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, - P. Verma, and M. H. Lechner - - Previous Authors, Complete List of Code Contributors, - and Citations for Specific Modules - https://github.com/psi4/psi4/blob/master/codemeta.json - https://github.com/psi4/psi4/graphs/contributors - http://psicode.org/psi4manual/master/introduction.html#citing-psifour - - ----------------------------------------------------------------------- - - - Psi4 started on: Saturday, 22 October 2022 01:52AM - - Process ID: 21498 - Host: n091 - PSIDATADIR: /opt/psi/4/master/share/psi4 - Memory: 500.0 MiB - Threads: 4 - - ==> Input File <== - --------------------------------------------------------------------------- -# o-Benzyne preliminary computations - -memory 14 gb - -molecule { - 0 1 - units bohr - H -0.0000000000 -1.4143086889 0.9949479985 - O 0.0000000000 -0.0049809420 -0.1274732469 - H 0.0000000000 1.4192896310 0.9988688684 -} - -set { - basis 6-31g* - reference rhf - e_convergence 10 - d_convergence 10 - r_convergence 8 - maxiter 300 - freeze_core True -} - -e, wfn = energy('b3lyp', return_wfn = True) -psi4.print_out('Giraffe The Energy is %.12f \n'%(e)) --------------------------------------------------------------------------- - - Memory set to 13.039 GiB by Python driver. - -Scratch directory: /tmp/794765.11.gen6.q/ - -*** tstart() called on n091 -*** at Sat Oct 22 01:52:21 2022 - - => Loading Basis Set <= - - Name: 6-31G* - Role: ORBITAL - Keyword: BASIS - atoms 1, 3 entry H line 44 file /opt/psi/4/master/share/psi4/basis/6-31gs.gbs - atoms 2 entry O line 145 file /opt/psi/4/master/share/psi4/basis/6-31gs.gbs - - - --------------------------------------------------------- - SCF - by Justin Turney, Rob Parrish, Andy Simmonett - and Daniel G. A. Smith - RKS Reference - 4 Threads, 13351 MiB Core - --------------------------------------------------------- - - ==> Geometry <== - - Molecular point group: cs - Full point group: Cs - - Geometry (in Bohr), charge = 0, multiplicity = 1: - - Center X Y Z Mass - ------------ ----------------- ----------------- ----------------- ----------------- - H 1.410163909145 -0.996586212116 0.000000000000 1.007825032230 - O 0.000836162245 0.125835033284 0.000000000000 15.994914619570 - H -1.423434410755 -1.000507082016 0.000000000000 1.007825032230 - - Running in cs symmetry. - - Rotational constants: A = 26.60366 B = 14.87737 C = 9.54153 [cm^-1] - Rotational constants: A = 797557.53326 B = 446012.32376 C = 286047.85387 [MHz] - Nuclear repulsion = 9.198948478547386 - - Charge = 0 - Multiplicity = 1 - Electrons = 10 - Nalpha = 5 - Nbeta = 5 - - ==> Algorithm <== - - SCF Algorithm Type is DF. - DIIS enabled. - MOM disabled. - Fractional occupation disabled. - Guess Type is SAD. - Energy threshold = 1.00e-10 - Density threshold = 1.00e-10 - Integral threshold = 0.00e+00 - - ==> Primary Basis <== - - Basis Set: 6-31G* - Blend: 6-31G* - Number of shells: 10 - Number of basis function: 19 - Number of Cartesian functions: 19 - Spherical Harmonics?: false - Max angular momentum: 2 - - ==> DFT Potential <== - - => Composite Functional: B3LYP <= - - B3LYP Hyb-GGA Exchange-Correlation Functional - - P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) - - Deriv = 1 - GGA = TRUE - Meta = FALSE - - Exchange Hybrid = TRUE - MP2 Hybrid = FALSE - - => Exchange Functionals <= - - 0.0800 Slater exchange - 0.7200 Becke 88 - - => Exact (HF) Exchange <= - - 0.2000 HF - - => Correlation Functionals <= - - 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) - 0.8100 Lee, Yang & Parr - - => Molecular Quadrature <= - - Radial Scheme = TREUTLER - Pruning Scheme = NONE - Nuclear Scheme = TREUTLER - - BS radius alpha = 1 - Pruning alpha = 1 - Radial Points = 75 - Spherical Points = 302 - Total Points = 65910 - Total Blocks = 551 - Max Points = 256 - Max Functions = 19 - Weights Tolerance = 1.00E-15 - - => Loading Basis Set <= - - Name: (6-31G* AUX) - Role: JKFIT - Keyword: DF_BASIS_SCF - atoms 1, 3 entry H line 51 file /opt/psi/4/master/share/psi4/basis/cc-pvdz-jkfit.gbs - atoms 2 entry O line 221 file /opt/psi/4/master/share/psi4/basis/cc-pvdz-jkfit.gbs - - ==> Integral Setup <== - - DFHelper Memory: AOs need 0.001 GiB; user supplied 9.743 GiB. Using in-core AOs. - - ==> MemDFJK: Density-Fitted J/K Matrices <== - - J tasked: Yes - K tasked: Yes - wK tasked: No - OpenMP threads: 4 - Memory [MiB]: 9976 - Algorithm: Core - Schwarz Cutoff: 1E-12 - Mask sparsity (%): 0.0000 - Fitting Condition: 1E-10 - - => Auxiliary Basis Set <= - - Basis Set: (6-31G* AUX) - Blend: CC-PVDZ-JKFIT - Number of shells: 42 - Number of basis function: 131 - Number of Cartesian functions: 131 - Spherical Harmonics?: false - Max angular momentum: 3 - - Cached 100.0% of DFT collocation blocks in 0.036 [GiB]. - - Minimum eigenvalue in the overlap matrix is 2.2272390776E-02. - Reciprocal condition number of the overlap matrix is 4.7577297500E-03. - Using symmetric orthogonalization. - - ==> Pre-Iterations <== - - SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). - - ------------------------- - Irrep Nso Nmo - ------------------------- - A' 15 15 - A" 4 4 - ------------------------- - Total 19 19 - ------------------------- - - ==> Iterations <== - - Total Energy Delta E RMS |[F,P]| - - @DF-RKS iter SAD: -76.11686205109778 -7.61169e+01 0.00000e+00 - @DF-RKS iter 1: -76.26212249215190 -1.45260e-01 4.07502e-02 DIIS - @DF-RKS iter 2: -76.11327156898126 1.48851e-01 5.75451e-02 DIIS - @DF-RKS iter 3: -76.40861177981324 -2.95340e-01 6.11778e-04 DIIS - @DF-RKS iter 4: -76.40865451309303 -4.27333e-05 1.65177e-04 DIIS - @DF-RKS iter 5: -76.40865673292997 -2.21984e-06 3.07068e-05 DIIS - @DF-RKS iter 6: -76.40865681645337 -8.35234e-08 1.00291e-06 DIIS - @DF-RKS iter 7: -76.40865681655798 -1.04606e-10 6.64417e-08 DIIS - @DF-RKS iter 8: -76.40865681655855 -5.68434e-13 1.97205e-08 DIIS - @DF-RKS iter 9: -76.40865681655846 8.52651e-14 2.23734e-09 DIIS - @DF-RKS iter 10: -76.40865681655850 -4.26326e-14 1.05302e-10 DIIS - @DF-RKS iter 11: -76.40865681655849 1.42109e-14 4.65119e-12 DIIS - Energy and wave function converged. - - - ==> Post-Iterations <== - - Orbital Energies [Eh] - --------------------- - - Doubly Occupied: - - 1Ap -19.136439 2Ap -1.003448 3Ap -0.520590 - 4Ap -0.374082 1App -0.292217 - - Virtual: - - 5Ap 0.065652 6Ap 0.152145 7Ap 0.775540 - 8Ap 0.872712 2App 0.890560 9Ap 0.898346 - 10Ap 1.068268 11Ap 1.197200 12Ap 1.725055 - 3App 1.744352 4App 1.777526 13Ap 2.294402 - 14Ap 2.596188 15Ap 3.556852 - - Final Occupation by Irrep: - Ap App - DOCC [ 4, 1 ] - - @DF-RKS Final Energy: -76.40865681655849 - - => Energetics <= - - Nuclear Repulsion Energy = 9.1989484785473863 - One-Electron Energy = -123.1316772598865867 - Two-Electron Energy = 45.0879760556134741 - DFT Exchange-Correlation Energy = -7.5639040908327830 - Empirical Dispersion Energy = 0.0000000000000000 - VV10 Nonlocal Energy = 0.0000000000000000 - Total Energy = -76.4086568165585049 - -Computation Completed - - -Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] - -Properties computed using the SCF density matrix - - Nuclear Dipole Moment: [e a0] - X: -0.0066 Y: -0.9904 Z: 0.0000 - - Electronic Dipole Moment: [e a0] - X: 0.0039 Y: 0.1644 Z: 0.0000 - - Dipole Moment: [e a0] - X: -0.0026 Y: -0.8260 Z: 0.0000 Total: 0.8260 - - Dipole Moment: [D] - X: -0.0067 Y: -2.0996 Z: 0.0000 Total: 2.0996 - - -*** tstop() called on n091 at Sat Oct 22 01:52:22 2022 -Module time: - user time = 3.01 seconds = 0.05 minutes - system time = 0.05 seconds = 0.00 minutes - total time = 1 seconds = 0.02 minutes -Total time: - user time = 3.01 seconds = 0.05 minutes - system time = 0.05 seconds = 0.00 minutes - total time = 1 seconds = 0.02 minutes -Giraffe The Energy is -76.408656816558 - - Psi4 stopped on: Saturday, 22 October 2022 01:52AM - Psi4 wall time for execution: 0:00:00.81 - -*** Psi4 exiting successfully. Buy a developer a beer! diff --git a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step2/DispsInit/11/timer.dat b/Example/1_H2O/psi4/CMA_0A/manual_submission/Step2/DispsInit/11/timer.dat deleted file mode 100644 index 9e7e29d9..00000000 --- a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step2/DispsInit/11/timer.dat +++ /dev/null @@ -1,76 +0,0 @@ - -Host: n091 - -Timers On : Sat Oct 22 01:52:20 2022 -Timers Off: Sat Oct 22 01:52:22 2022 - -Wall Time: 1.58 seconds - - Time (seconds) -Module User System Wall Calls -V: Grid : 0.100u 0.000s 0.017w 1 calls -DFH: sparsity prep : 0.100u 0.000s 0.015w 1 calls -DFH: initialize() : 0.350u 0.033s 0.057w 1 calls -DFH: AO Construction : 0.000u 0.000s 0.001w 1 calls -DFH: AO-Met. Contraction : 0.000u 0.000s 0.000w 1 calls -HF: Form core H : 0.017u 0.000s 0.004w 1 calls -HF: Form S/X : 0.000u 0.000s 0.000w 1 calls -HF: Guess : 1.117u 0.000s 0.169w 1 calls -SAD Guess : 1.050u 0.000s 0.160w 1 calls -HF: Form G : 2.017u 0.000s 0.309w 12 calls -RV: Form V : 1.933u 0.000s 0.298w 12 calls -Properties : 0.107p 6612 calls -Functional : 0.955p 6612 calls -V_xc : 0.116p 6612 calls -JK: D : 0.000u 0.000s 0.000w 12 calls -JK: USO2AO : 0.000u 0.000s 0.000w 12 calls -JK: JK : 0.000u 0.000s 0.001w 12 calls -DFH: compute_JK() : 0.000u 0.000s 0.001w 12 calls -DFH: Grabbing AOs : 0.000u 0.000s 0.000w 12 calls -DFH: compute_J : 0.000u 0.000s 0.000w 12 calls -DFH: compute_K : 0.000u 0.000s 0.000w 12 calls -JK: AO2USO : 0.017u 0.000s 0.000w 12 calls -HF: Form F : 0.000u 0.000s 0.000w 12 calls -HF: Form D : 0.000u 0.000s 0.000w 12 calls -HF: DIIS : 0.067u 0.000s 0.006w 11 calls -DIISManager::add_entry : 0.017u 0.000s 0.002w 11 calls -DIISManager::extrapolate : 0.000u 0.000s 0.001w 11 calls -bMatrix setup : 0.000u 0.000s 0.000w 11 calls -bMatrix pseudoinverse : 0.000u 0.000s 0.000w 11 calls -New vector : 0.000u 0.000s 0.000w 11 calls -HF: Form C : 0.000u 0.000s 0.001w 11 calls - --------------------------------------------------------------------------------------- -V: Grid : 0.100u 0.000s 0.017w 1 calls -DFH: sparsity prep : 0.100u 0.000s 0.015w 1 calls -DFH: initialize() : 0.350u 0.033s 0.057w 1 calls -| DFH: AO Construction : 0.000u 0.000s 0.001w 1 calls -| DFH: AO-Met. Contraction : 0.000u 0.000s 0.000w 1 calls -HF: Form core H : 0.017u 0.000s 0.004w 1 calls -HF: Form S/X : 0.000u 0.000s 0.000w 1 calls -HF: Guess : 1.117u 0.000s 0.169w 1 calls -| SAD Guess : 1.050u 0.000s 0.160w 1 calls -HF: Form G : 2.017u 0.000s 0.309w 12 calls -| RV: Form V : 1.933u 0.000s 0.298w 12 calls -| | Properties : 0.107p 6612 calls -| | Functional : 0.955p 6612 calls -| | V_xc : 0.116p 6612 calls -| JK: D : 0.000u 0.000s 0.000w 12 calls -| JK: USO2AO : 0.000u 0.000s 0.000w 12 calls -| JK: JK : 0.000u 0.000s 0.001w 12 calls -| | DFH: compute_JK() : 0.000u 0.000s 0.001w 12 calls -| | | DFH: Grabbing AOs : 0.000u 0.000s 0.000w 12 calls -| | | DFH: compute_J : 0.000u 0.000s 0.000w 12 calls -| | | DFH: compute_K : 0.000u 0.000s 0.000w 12 calls -| JK: AO2USO : 0.017u 0.000s 0.000w 12 calls -HF: Form F : 0.000u 0.000s 0.000w 12 calls -HF: Form D : 0.000u 0.000s 0.000w 12 calls -HF: DIIS : 0.067u 0.000s 0.006w 11 calls -| DIISManager::add_entry : 0.017u 0.000s 0.002w 11 calls -| DIISManager::extrapolate : 0.000u 0.000s 0.001w 11 calls -| | bMatrix setup : 0.000u 0.000s 0.000w 11 calls -| | bMatrix pseudoinverse : 0.000u 0.000s 0.000w 11 calls -| | New vector : 0.000u 0.000s 0.000w 11 calls -HF: Form C : 0.000u 0.000s 0.001w 11 calls - -************************************************************************************** diff --git a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step2/DispsInit/12/input.dat b/Example/1_H2O/psi4/CMA_0A/manual_submission/Step2/DispsInit/12/input.dat deleted file mode 100644 index b61e4769..00000000 --- a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step2/DispsInit/12/input.dat +++ /dev/null @@ -1,24 +0,0 @@ -# o-Benzyne preliminary computations - -memory 14 gb - -molecule { - 0 1 - units bohr - H 0.0000000000 -1.4324558849 0.9949211836 - O 0.0000000000 -0.0000000000 -0.1234987471 - H 0.0000000000 1.4324558849 0.9949211836 -} - -set { - basis 6-31g* - reference rhf - e_convergence 10 - d_convergence 10 - r_convergence 8 - maxiter 300 - freeze_core True -} - -e, wfn = energy('b3lyp', return_wfn = True) -psi4.print_out('Giraffe The Energy is %.12f \n'%(e)) diff --git a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step2/DispsInit/12/output.dat b/Example/1_H2O/psi4/CMA_0A/manual_submission/Step2/DispsInit/12/output.dat deleted file mode 100644 index c364e6f4..00000000 --- a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step2/DispsInit/12/output.dat +++ /dev/null @@ -1,326 +0,0 @@ - - ----------------------------------------------------------------------- - Psi4: An Open-Source Ab Initio Electronic Structure Package - Psi4 1.4a2.dev629 - - Git: Rev {master} 2938fc2 dirty - - - D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, - M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, - A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, - R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, - J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, - B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, - K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, - F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, - J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 - - Additional Code Authors - E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, - J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, - P. Verma, and M. H. Lechner - - Previous Authors, Complete List of Code Contributors, - and Citations for Specific Modules - https://github.com/psi4/psi4/blob/master/codemeta.json - https://github.com/psi4/psi4/graphs/contributors - http://psicode.org/psi4manual/master/introduction.html#citing-psifour - - ----------------------------------------------------------------------- - - - Psi4 started on: Saturday, 22 October 2022 01:52AM - - Process ID: 27507 - Host: n082 - PSIDATADIR: /opt/psi/4/master/share/psi4 - Memory: 500.0 MiB - Threads: 4 - - ==> Input File <== - --------------------------------------------------------------------------- -# o-Benzyne preliminary computations - -memory 14 gb - -molecule { - 0 1 - units bohr - H 0.0000000000 -1.4324558849 0.9949211836 - O 0.0000000000 -0.0000000000 -0.1234987471 - H 0.0000000000 1.4324558849 0.9949211836 -} - -set { - basis 6-31g* - reference rhf - e_convergence 10 - d_convergence 10 - r_convergence 8 - maxiter 300 - freeze_core True -} - -e, wfn = energy('b3lyp', return_wfn = True) -psi4.print_out('Giraffe The Energy is %.12f \n'%(e)) --------------------------------------------------------------------------- - - Memory set to 13.039 GiB by Python driver. - -Scratch directory: /tmp/794765.12.gen6.q/ - -*** tstart() called on n082 -*** at Sat Oct 22 01:52:22 2022 - - => Loading Basis Set <= - - Name: 6-31G* - Role: ORBITAL - Keyword: BASIS - atoms 1, 3 entry H line 44 file /opt/psi/4/master/share/psi4/basis/6-31gs.gbs - atoms 2 entry O line 145 file /opt/psi/4/master/share/psi4/basis/6-31gs.gbs - - - --------------------------------------------------------- - SCF - by Justin Turney, Rob Parrish, Andy Simmonett - and Daniel G. A. Smith - RKS Reference - 4 Threads, 13351 MiB Core - --------------------------------------------------------- - - ==> Geometry <== - - Molecular point group: c2v - Full point group: C2v - - Geometry (in Bohr), charge = 0, multiplicity = 1: - - Center X Y Z Mass - ------------ ----------------- ----------------- ----------------- ----------------- - H 0.000000000000 -1.432455884900 0.993252105873 1.007825032230 - O 0.000000000000 0.000000000000 -0.125167824827 15.994914619570 - H -0.000000000000 1.432455884900 0.993252105873 1.007825032230 - - Running in c2v symmetry. - - Rotational constants: A = 26.88529 B = 14.55515 C = 9.44293 [cm^-1] - Rotational constants: A = 806000.67357 B = 436352.31574 C = 283092.05469 [MHz] - Nuclear repulsion = 9.153036106710633 - - Charge = 0 - Multiplicity = 1 - Electrons = 10 - Nalpha = 5 - Nbeta = 5 - - ==> Algorithm <== - - SCF Algorithm Type is DF. - DIIS enabled. - MOM disabled. - Fractional occupation disabled. - Guess Type is SAD. - Energy threshold = 1.00e-10 - Density threshold = 1.00e-10 - Integral threshold = 0.00e+00 - - ==> Primary Basis <== - - Basis Set: 6-31G* - Blend: 6-31G* - Number of shells: 10 - Number of basis function: 19 - Number of Cartesian functions: 19 - Spherical Harmonics?: false - Max angular momentum: 2 - - ==> DFT Potential <== - - => Composite Functional: B3LYP <= - - B3LYP Hyb-GGA Exchange-Correlation Functional - - P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) - - Deriv = 1 - GGA = TRUE - Meta = FALSE - - Exchange Hybrid = TRUE - MP2 Hybrid = FALSE - - => Exchange Functionals <= - - 0.0800 Slater exchange - 0.7200 Becke 88 - - => Exact (HF) Exchange <= - - 0.2000 HF - - => Correlation Functionals <= - - 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) - 0.8100 Lee, Yang & Parr - - => Molecular Quadrature <= - - Radial Scheme = TREUTLER - Pruning Scheme = NONE - Nuclear Scheme = TREUTLER - - BS radius alpha = 1 - Pruning alpha = 1 - Radial Points = 75 - Spherical Points = 302 - Total Points = 65914 - Total Blocks = 548 - Max Points = 255 - Max Functions = 19 - Weights Tolerance = 1.00E-15 - - => Loading Basis Set <= - - Name: (6-31G* AUX) - Role: JKFIT - Keyword: DF_BASIS_SCF - atoms 1, 3 entry H line 51 file /opt/psi/4/master/share/psi4/basis/cc-pvdz-jkfit.gbs - atoms 2 entry O line 221 file /opt/psi/4/master/share/psi4/basis/cc-pvdz-jkfit.gbs - - ==> Integral Setup <== - - DFHelper Memory: AOs need 0.001 GiB; user supplied 9.743 GiB. Using in-core AOs. - - ==> MemDFJK: Density-Fitted J/K Matrices <== - - J tasked: Yes - K tasked: Yes - wK tasked: No - OpenMP threads: 4 - Memory [MiB]: 9976 - Algorithm: Core - Schwarz Cutoff: 1E-12 - Mask sparsity (%): 0.0000 - Fitting Condition: 1E-10 - - => Auxiliary Basis Set <= - - Basis Set: (6-31G* AUX) - Blend: CC-PVDZ-JKFIT - Number of shells: 42 - Number of basis function: 131 - Number of Cartesian functions: 131 - Spherical Harmonics?: false - Max angular momentum: 3 - - Cached 100.0% of DFT collocation blocks in 0.036 [GiB]. - - Minimum eigenvalue in the overlap matrix is 2.1660005424E-02. - Reciprocal condition number of the overlap matrix is 5.0740928117E-03. - Using symmetric orthogonalization. - - ==> Pre-Iterations <== - - SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). - - ------------------------- - Irrep Nso Nmo - ------------------------- - A1 10 10 - A2 1 1 - B1 3 3 - B2 5 5 - ------------------------- - Total 19 19 - ------------------------- - - ==> Iterations <== - - Total Energy Delta E RMS |[F,P]| - - @DF-RKS iter SAD: -76.11243664598263 -7.61124e+01 0.00000e+00 - @DF-RKS iter 1: -76.26250362380111 -1.50067e-01 5.43620e-02 DIIS - @DF-RKS iter 2: -76.11138741170038 1.51116e-01 7.70664e-02 DIIS - @DF-RKS iter 3: -76.40881844138102 -2.97431e-01 8.40072e-04 DIIS - @DF-RKS iter 4: -76.40886342300823 -4.49816e-05 2.25250e-04 DIIS - @DF-RKS iter 5: -76.40886573983838 -2.31683e-06 4.17051e-05 DIIS - @DF-RKS iter 6: -76.40886582633068 -8.64923e-08 1.33021e-06 DIIS - @DF-RKS iter 7: -76.40886582643589 -1.05203e-10 6.13141e-08 DIIS - @DF-RKS iter 8: -76.40886582643623 -3.41061e-13 8.45577e-09 DIIS - @DF-RKS iter 9: -76.40886582643627 -4.26326e-14 4.69177e-10 DIIS - @DF-RKS iter 10: -76.40886582643618 8.52651e-14 1.12225e-11 DIIS - Energy and wave function converged. - - - ==> Post-Iterations <== - - Orbital Energies [Eh] - --------------------- - - Doubly Occupied: - - 1A1 -19.136757 2A1 -1.000591 1B2 -0.520436 - 3A1 -0.371897 1B1 -0.291568 - - Virtual: - - 4A1 0.064589 2B2 0.150732 3B2 0.777039 - 5A1 0.866742 2B1 0.890812 6A1 0.895673 - 4B2 1.067867 7A1 1.193164 8A1 1.728858 - 1A2 1.744667 3B1 1.779344 9A1 2.289137 - 5B2 2.589755 10A1 3.556183 - - Final Occupation by Irrep: - A1 A2 B1 B2 - DOCC [ 3, 0, 1, 1 ] - - @DF-RKS Final Energy: -76.40886582643618 - - => Energetics <= - - Nuclear Repulsion Energy = 9.1530361067106334 - One-Electron Energy = -123.0536958799113449 - Two-Electron Energy = 45.0522548933041662 - DFT Exchange-Correlation Energy = -7.5604609465396413 - Empirical Dispersion Energy = 0.0000000000000000 - VV10 Nonlocal Energy = 0.0000000000000000 - Total Energy = -76.4088658264361840 - -Computation Completed - - -Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] - -Properties computed using the SCF density matrix - - Nuclear Dipole Moment: [e a0] - X: 0.0000 Y: 0.0000 Z: 0.9852 - - Electronic Dipole Moment: [e a0] - X: 0.0000 Y: 0.0000 Z: -0.1640 - - Dipole Moment: [e a0] - X: 0.0000 Y: 0.0000 Z: 0.8212 Total: 0.8212 - - Dipole Moment: [D] - X: 0.0000 Y: 0.0000 Z: 2.0872 Total: 2.0872 - - -*** tstop() called on n082 at Sat Oct 22 01:52:23 2022 -Module time: - user time = 2.95 seconds = 0.05 minutes - system time = 0.03 seconds = 0.00 minutes - total time = 1 seconds = 0.02 minutes -Total time: - user time = 2.95 seconds = 0.05 minutes - system time = 0.03 seconds = 0.00 minutes - total time = 1 seconds = 0.02 minutes -Giraffe The Energy is -76.408865826436 - - Psi4 stopped on: Saturday, 22 October 2022 01:52AM - Psi4 wall time for execution: 0:00:00.80 - -*** Psi4 exiting successfully. Buy a developer a beer! diff --git a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step2/DispsInit/12/timer.dat b/Example/1_H2O/psi4/CMA_0A/manual_submission/Step2/DispsInit/12/timer.dat deleted file mode 100644 index d11ff566..00000000 --- a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step2/DispsInit/12/timer.dat +++ /dev/null @@ -1,76 +0,0 @@ - -Host: n082 - -Timers On : Sat Oct 22 01:52:21 2022 -Timers Off: Sat Oct 22 01:52:23 2022 - -Wall Time: 1.83 seconds - - Time (seconds) -Module User System Wall Calls -V: Grid : 0.117u 0.000s 0.017w 1 calls -DFH: sparsity prep : 0.100u 0.000s 0.015w 1 calls -DFH: initialize() : 0.350u 0.017s 0.057w 1 calls -DFH: AO Construction : 0.017u 0.000s 0.001w 1 calls -DFH: AO-Met. Contraction : 0.000u 0.000s 0.000w 1 calls -HF: Form core H : 0.033u 0.000s 0.004w 1 calls -HF: Form S/X : 0.000u 0.000s 0.000w 1 calls -HF: Guess : 1.117u 0.017s 0.169w 1 calls -SAD Guess : 1.067u 0.017s 0.160w 1 calls -HF: Form G : 1.883u 0.000s 0.281w 11 calls -RV: Form V : 1.800u 0.000s 0.270w 11 calls -Properties : 0.099p 6028 calls -Functional : 0.863p 6028 calls -V_xc : 0.107p 6028 calls -JK: D : 0.000u 0.000s 0.000w 11 calls -JK: USO2AO : 0.017u 0.000s 0.000w 11 calls -JK: JK : 0.000u 0.000s 0.001w 11 calls -DFH: compute_JK() : 0.000u 0.000s 0.001w 11 calls -DFH: Grabbing AOs : 0.000u 0.000s 0.000w 11 calls -DFH: compute_J : 0.000u 0.000s 0.000w 11 calls -DFH: compute_K : 0.000u 0.000s 0.000w 11 calls -JK: AO2USO : 0.000u 0.000s 0.000w 11 calls -HF: Form F : 0.000u 0.000s 0.000w 11 calls -HF: Form D : 0.000u 0.000s 0.000w 11 calls -HF: DIIS : 0.033u 0.000s 0.006w 10 calls -DIISManager::add_entry : 0.017u 0.000s 0.001w 10 calls -DIISManager::extrapolate : 0.000u 0.000s 0.001w 10 calls -bMatrix setup : 0.000u 0.000s 0.000w 10 calls -bMatrix pseudoinverse : 0.000u 0.000s 0.000w 10 calls -New vector : 0.000u 0.000s 0.000w 10 calls -HF: Form C : 0.033u 0.000s 0.000w 10 calls - --------------------------------------------------------------------------------------- -V: Grid : 0.117u 0.000s 0.017w 1 calls -DFH: sparsity prep : 0.100u 0.000s 0.015w 1 calls -DFH: initialize() : 0.350u 0.017s 0.057w 1 calls -| DFH: AO Construction : 0.017u 0.000s 0.001w 1 calls -| DFH: AO-Met. Contraction : 0.000u 0.000s 0.000w 1 calls -HF: Form core H : 0.033u 0.000s 0.004w 1 calls -HF: Form S/X : 0.000u 0.000s 0.000w 1 calls -HF: Guess : 1.117u 0.017s 0.169w 1 calls -| SAD Guess : 1.067u 0.017s 0.160w 1 calls -HF: Form G : 1.883u 0.000s 0.281w 11 calls -| RV: Form V : 1.800u 0.000s 0.270w 11 calls -| | Properties : 0.099p 6028 calls -| | Functional : 0.863p 6028 calls -| | V_xc : 0.107p 6028 calls -| JK: D : 0.000u 0.000s 0.000w 11 calls -| JK: USO2AO : 0.017u 0.000s 0.000w 11 calls -| JK: JK : 0.000u 0.000s 0.001w 11 calls -| | DFH: compute_JK() : 0.000u 0.000s 0.001w 11 calls -| | | DFH: Grabbing AOs : 0.000u 0.000s 0.000w 11 calls -| | | DFH: compute_J : 0.000u 0.000s 0.000w 11 calls -| | | DFH: compute_K : 0.000u 0.000s 0.000w 11 calls -| JK: AO2USO : 0.000u 0.000s 0.000w 11 calls -HF: Form F : 0.000u 0.000s 0.000w 11 calls -HF: Form D : 0.000u 0.000s 0.000w 11 calls -HF: DIIS : 0.033u 0.000s 0.006w 10 calls -| DIISManager::add_entry : 0.017u 0.000s 0.001w 10 calls -| DIISManager::extrapolate : 0.000u 0.000s 0.001w 10 calls -| | bMatrix setup : 0.000u 0.000s 0.000w 10 calls -| | bMatrix pseudoinverse : 0.000u 0.000s 0.000w 10 calls -| | New vector : 0.000u 0.000s 0.000w 10 calls -HF: Form C : 0.033u 0.000s 0.000w 10 calls - -************************************************************************************** diff --git a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step2/DispsInit/13/input.dat b/Example/1_H2O/psi4/CMA_0A/manual_submission/Step2/DispsInit/13/input.dat deleted file mode 100644 index 8b302b84..00000000 --- a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step2/DispsInit/13/input.dat +++ /dev/null @@ -1,24 +0,0 @@ -# o-Benzyne preliminary computations - -memory 14 gb - -molecule { - 0 1 - units bohr - H -0.0000000000 -1.4167936339 0.9969121510 - O 0.0000000000 0.0000000000 -0.1274806819 - H 0.0000000000 1.4167936339 0.9969121510 -} - -set { - basis 6-31g* - reference rhf - e_convergence 10 - d_convergence 10 - r_convergence 8 - maxiter 300 - freeze_core True -} - -e, wfn = energy('b3lyp', return_wfn = True) -psi4.print_out('Giraffe The Energy is %.12f \n'%(e)) diff --git a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step2/DispsInit/13/output.dat b/Example/1_H2O/psi4/CMA_0A/manual_submission/Step2/DispsInit/13/output.dat deleted file mode 100644 index 266cb3a1..00000000 --- a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step2/DispsInit/13/output.dat +++ /dev/null @@ -1,326 +0,0 @@ - - ----------------------------------------------------------------------- - Psi4: An Open-Source Ab Initio Electronic Structure Package - Psi4 1.4a2.dev629 - - Git: Rev {master} 2938fc2 dirty - - - D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, - M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, - A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, - R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, - J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, - B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, - K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, - F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, - J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 - - Additional Code Authors - E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, - J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, - P. Verma, and M. H. Lechner - - Previous Authors, Complete List of Code Contributors, - and Citations for Specific Modules - https://github.com/psi4/psi4/blob/master/codemeta.json - https://github.com/psi4/psi4/graphs/contributors - http://psicode.org/psi4manual/master/introduction.html#citing-psifour - - ----------------------------------------------------------------------- - - - Psi4 started on: Saturday, 22 October 2022 01:52AM - - Process ID: 3273 - Host: n089 - PSIDATADIR: /opt/psi/4/master/share/psi4 - Memory: 500.0 MiB - Threads: 4 - - ==> Input File <== - --------------------------------------------------------------------------- -# o-Benzyne preliminary computations - -memory 14 gb - -molecule { - 0 1 - units bohr - H -0.0000000000 -1.4167936339 0.9969121510 - O 0.0000000000 0.0000000000 -0.1274806819 - H 0.0000000000 1.4167936339 0.9969121510 -} - -set { - basis 6-31g* - reference rhf - e_convergence 10 - d_convergence 10 - r_convergence 8 - maxiter 300 - freeze_core True -} - -e, wfn = energy('b3lyp', return_wfn = True) -psi4.print_out('Giraffe The Energy is %.12f \n'%(e)) --------------------------------------------------------------------------- - - Memory set to 13.039 GiB by Python driver. - -Scratch directory: /tmp/794765.13.gen6.q/ - -*** tstart() called on n089 -*** at Sat Oct 22 01:52:37 2022 - - => Loading Basis Set <= - - Name: 6-31G* - Role: ORBITAL - Keyword: BASIS - atoms 1, 3 entry H line 44 file /opt/psi/4/master/share/psi4/basis/6-31gs.gbs - atoms 2 entry O line 145 file /opt/psi/4/master/share/psi4/basis/6-31gs.gbs - - - --------------------------------------------------------- - SCF - by Justin Turney, Rob Parrish, Andy Simmonett - and Daniel G. A. Smith - RKS Reference - 4 Threads, 13351 MiB Core - --------------------------------------------------------- - - ==> Geometry <== - - Molecular point group: c2v - Full point group: C2v - - Geometry (in Bohr), charge = 0, multiplicity = 1: - - Center X Y Z Mass - ------------ ----------------- ----------------- ----------------- ----------------- - H 0.000000000000 -1.416793633900 0.998556551480 1.007825032230 - O 0.000000000000 0.000000000000 -0.125836281420 15.994914619570 - H -0.000000000000 1.416793633900 0.998556551480 1.007825032230 - - Running in c2v symmetry. - - Rotational constants: A = 26.60041 B = 14.87873 C = 9.54167 [cm^-1] - Rotational constants: A = 797460.28383 B = 446053.14263 C = 286052.13113 [MHz] - Nuclear repulsion = 9.198815327269104 - - Charge = 0 - Multiplicity = 1 - Electrons = 10 - Nalpha = 5 - Nbeta = 5 - - ==> Algorithm <== - - SCF Algorithm Type is DF. - DIIS enabled. - MOM disabled. - Fractional occupation disabled. - Guess Type is SAD. - Energy threshold = 1.00e-10 - Density threshold = 1.00e-10 - Integral threshold = 0.00e+00 - - ==> Primary Basis <== - - Basis Set: 6-31G* - Blend: 6-31G* - Number of shells: 10 - Number of basis function: 19 - Number of Cartesian functions: 19 - Spherical Harmonics?: false - Max angular momentum: 2 - - ==> DFT Potential <== - - => Composite Functional: B3LYP <= - - B3LYP Hyb-GGA Exchange-Correlation Functional - - P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) - - Deriv = 1 - GGA = TRUE - Meta = FALSE - - Exchange Hybrid = TRUE - MP2 Hybrid = FALSE - - => Exchange Functionals <= - - 0.0800 Slater exchange - 0.7200 Becke 88 - - => Exact (HF) Exchange <= - - 0.2000 HF - - => Correlation Functionals <= - - 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) - 0.8100 Lee, Yang & Parr - - => Molecular Quadrature <= - - Radial Scheme = TREUTLER - Pruning Scheme = NONE - Nuclear Scheme = TREUTLER - - BS radius alpha = 1 - Pruning alpha = 1 - Radial Points = 75 - Spherical Points = 302 - Total Points = 65914 - Total Blocks = 550 - Max Points = 254 - Max Functions = 19 - Weights Tolerance = 1.00E-15 - - => Loading Basis Set <= - - Name: (6-31G* AUX) - Role: JKFIT - Keyword: DF_BASIS_SCF - atoms 1, 3 entry H line 51 file /opt/psi/4/master/share/psi4/basis/cc-pvdz-jkfit.gbs - atoms 2 entry O line 221 file /opt/psi/4/master/share/psi4/basis/cc-pvdz-jkfit.gbs - - ==> Integral Setup <== - - DFHelper Memory: AOs need 0.001 GiB; user supplied 9.743 GiB. Using in-core AOs. - - ==> MemDFJK: Density-Fitted J/K Matrices <== - - J tasked: Yes - K tasked: Yes - wK tasked: No - OpenMP threads: 4 - Memory [MiB]: 9976 - Algorithm: Core - Schwarz Cutoff: 1E-12 - Mask sparsity (%): 0.0000 - Fitting Condition: 1E-10 - - => Auxiliary Basis Set <= - - Basis Set: (6-31G* AUX) - Blend: CC-PVDZ-JKFIT - Number of shells: 42 - Number of basis function: 131 - Number of Cartesian functions: 131 - Spherical Harmonics?: false - Max angular momentum: 3 - - Cached 100.0% of DFT collocation blocks in 0.036 [GiB]. - - Minimum eigenvalue in the overlap matrix is 2.1479232913E-02. - Reciprocal condition number of the overlap matrix is 5.0248152128E-03. - Using symmetric orthogonalization. - - ==> Pre-Iterations <== - - SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). - - ------------------------- - Irrep Nso Nmo - ------------------------- - A1 10 10 - A2 1 1 - B1 3 3 - B2 5 5 - ------------------------- - Total 19 19 - ------------------------- - - ==> Iterations <== - - Total Energy Delta E RMS |[F,P]| - - @DF-RKS iter SAD: -76.11687824934009 -7.61169e+01 0.00000e+00 - @DF-RKS iter 1: -76.26216523815678 -1.45287e-01 5.44444e-02 DIIS - @DF-RKS iter 2: -76.11333981101698 1.48825e-01 7.68822e-02 DIIS - @DF-RKS iter 3: -76.40864018821661 -2.95300e-01 8.17281e-04 DIIS - @DF-RKS iter 4: -76.40868289888124 -4.27107e-05 2.20628e-04 DIIS - @DF-RKS iter 5: -76.40868511699807 -2.21812e-06 4.10200e-05 DIIS - @DF-RKS iter 6: -76.40868520049243 -8.34944e-08 1.33014e-06 DIIS - @DF-RKS iter 7: -76.40868520059591 -1.03483e-10 6.03974e-08 DIIS - @DF-RKS iter 8: -76.40868520059628 -3.69482e-13 7.88181e-09 DIIS - @DF-RKS iter 9: -76.40868520059622 5.68434e-14 4.45504e-10 DIIS - @DF-RKS iter 10: -76.40868520059618 4.26326e-14 1.05900e-11 DIIS - Energy and wave function converged. - - - ==> Post-Iterations <== - - Orbital Energies [Eh] - --------------------- - - Doubly Occupied: - - 1A1 -19.136441 2A1 -1.003435 1B2 -0.520591 - 3A1 -0.374082 1B1 -0.292216 - - Virtual: - - 4A1 0.065672 2B2 0.152134 3B2 0.775620 - 5A1 0.872621 2B1 0.890560 6A1 0.898335 - 4B2 1.068241 7A1 1.197191 8A1 1.725057 - 1A2 1.744357 3B1 1.777523 9A1 2.294507 - 5B2 2.596064 10A1 3.556842 - - Final Occupation by Irrep: - A1 A2 B1 B2 - DOCC [ 3, 0, 1, 1 ] - - @DF-RKS Final Energy: -76.40868520059618 - - => Energetics <= - - Nuclear Repulsion Energy = 9.1988153272691040 - One-Electron Energy = -123.1314979977233008 - Two-Electron Energy = 45.0878908895092820 - DFT Exchange-Correlation Energy = -7.5638934196512668 - Empirical Dispersion Energy = 0.0000000000000000 - VV10 Nonlocal Energy = 0.0000000000000000 - Total Energy = -76.4086852005961816 - -Computation Completed - - -Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] - -Properties computed using the SCF density matrix - - Nuclear Dipole Moment: [e a0] - X: 0.0000 Y: 0.0000 Z: 0.9904 - - Electronic Dipole Moment: [e a0] - X: 0.0000 Y: 0.0000 Z: -0.1644 - - Dipole Moment: [e a0] - X: 0.0000 Y: 0.0000 Z: 0.8260 Total: 0.8260 - - Dipole Moment: [D] - X: 0.0000 Y: 0.0000 Z: 2.0996 Total: 2.0996 - - -*** tstop() called on n089 at Sat Oct 22 01:52:38 2022 -Module time: - user time = 2.97 seconds = 0.05 minutes - system time = 0.04 seconds = 0.00 minutes - total time = 1 seconds = 0.02 minutes -Total time: - user time = 2.97 seconds = 0.05 minutes - system time = 0.04 seconds = 0.00 minutes - total time = 1 seconds = 0.02 minutes -Giraffe The Energy is -76.408685200596 - - Psi4 stopped on: Saturday, 22 October 2022 01:52AM - Psi4 wall time for execution: 0:00:00.80 - -*** Psi4 exiting successfully. Buy a developer a beer! diff --git a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step2/DispsInit/13/timer.dat b/Example/1_H2O/psi4/CMA_0A/manual_submission/Step2/DispsInit/13/timer.dat deleted file mode 100644 index da09e2ec..00000000 --- a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step2/DispsInit/13/timer.dat +++ /dev/null @@ -1,76 +0,0 @@ - -Host: n089 - -Timers On : Sat Oct 22 01:52:36 2022 -Timers Off: Sat Oct 22 01:52:38 2022 - -Wall Time: 1.93 seconds - - Time (seconds) -Module User System Wall Calls -V: Grid : 0.117u 0.000s 0.018w 1 calls -DFH: sparsity prep : 0.100u 0.000s 0.015w 1 calls -DFH: initialize() : 0.350u 0.017s 0.057w 1 calls -DFH: AO Construction : 0.000u 0.000s 0.001w 1 calls -DFH: AO-Met. Contraction : 0.000u 0.000s 0.000w 1 calls -HF: Form core H : 0.017u 0.000s 0.004w 1 calls -HF: Form S/X : 0.000u 0.000s 0.000w 1 calls -HF: Guess : 1.133u 0.000s 0.169w 1 calls -SAD Guess : 1.067u 0.000s 0.160w 1 calls -HF: Form G : 1.900u 0.000s 0.284w 11 calls -RV: Form V : 1.800u 0.000s 0.272w 11 calls -Properties : 0.098p 6050 calls -Functional : 0.875p 6050 calls -V_xc : 0.106p 6050 calls -JK: D : 0.000u 0.000s 0.000w 11 calls -JK: USO2AO : 0.017u 0.000s 0.000w 11 calls -JK: JK : 0.000u 0.000s 0.001w 11 calls -DFH: compute_JK() : 0.000u 0.000s 0.001w 11 calls -DFH: Grabbing AOs : 0.000u 0.000s 0.000w 11 calls -DFH: compute_J : 0.000u 0.000s 0.000w 11 calls -DFH: compute_K : 0.000u 0.000s 0.000w 11 calls -JK: AO2USO : 0.000u 0.000s 0.000w 11 calls -HF: Form F : 0.000u 0.000s 0.000w 11 calls -HF: Form D : 0.000u 0.000s 0.000w 11 calls -HF: DIIS : 0.000u 0.000s 0.006w 10 calls -DIISManager::add_entry : 0.000u 0.000s 0.002w 10 calls -DIISManager::extrapolate : 0.000u 0.000s 0.001w 10 calls -bMatrix setup : 0.000u 0.000s 0.000w 10 calls -bMatrix pseudoinverse : 0.000u 0.000s 0.000w 10 calls -New vector : 0.000u 0.000s 0.000w 10 calls -HF: Form C : 0.017u 0.000s 0.000w 10 calls - --------------------------------------------------------------------------------------- -V: Grid : 0.117u 0.000s 0.018w 1 calls -DFH: sparsity prep : 0.100u 0.000s 0.015w 1 calls -DFH: initialize() : 0.350u 0.017s 0.057w 1 calls -| DFH: AO Construction : 0.000u 0.000s 0.001w 1 calls -| DFH: AO-Met. Contraction : 0.000u 0.000s 0.000w 1 calls -HF: Form core H : 0.017u 0.000s 0.004w 1 calls -HF: Form S/X : 0.000u 0.000s 0.000w 1 calls -HF: Guess : 1.133u 0.000s 0.169w 1 calls -| SAD Guess : 1.067u 0.000s 0.160w 1 calls -HF: Form G : 1.900u 0.000s 0.284w 11 calls -| RV: Form V : 1.800u 0.000s 0.272w 11 calls -| | Properties : 0.098p 6050 calls -| | Functional : 0.875p 6050 calls -| | V_xc : 0.106p 6050 calls -| JK: D : 0.000u 0.000s 0.000w 11 calls -| JK: USO2AO : 0.017u 0.000s 0.000w 11 calls -| JK: JK : 0.000u 0.000s 0.001w 11 calls -| | DFH: compute_JK() : 0.000u 0.000s 0.001w 11 calls -| | | DFH: Grabbing AOs : 0.000u 0.000s 0.000w 11 calls -| | | DFH: compute_J : 0.000u 0.000s 0.000w 11 calls -| | | DFH: compute_K : 0.000u 0.000s 0.000w 11 calls -| JK: AO2USO : 0.000u 0.000s 0.000w 11 calls -HF: Form F : 0.000u 0.000s 0.000w 11 calls -HF: Form D : 0.000u 0.000s 0.000w 11 calls -HF: DIIS : 0.000u 0.000s 0.006w 10 calls -| DIISManager::add_entry : 0.000u 0.000s 0.002w 10 calls -| DIISManager::extrapolate : 0.000u 0.000s 0.001w 10 calls -| | bMatrix setup : 0.000u 0.000s 0.000w 10 calls -| | bMatrix pseudoinverse : 0.000u 0.000s 0.000w 10 calls -| | New vector : 0.000u 0.000s 0.000w 10 calls -HF: Form C : 0.017u 0.000s 0.000w 10 calls - -************************************************************************************** diff --git a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step2/DispsInit/2/input.dat b/Example/1_H2O/psi4/CMA_0A/manual_submission/Step2/DispsInit/2/input.dat deleted file mode 100644 index 49b19717..00000000 --- a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step2/DispsInit/2/input.dat +++ /dev/null @@ -1,24 +0,0 @@ -# o-Benzyne preliminary computations - -memory 14 gb - -molecule { - 0 1 - units bohr - H 0.0000000000 -1.4236157650 0.9933244979 - O 0.0000000000 -0.0000000000 -0.1203053757 - H 0.0000000000 1.4236157650 0.9933244979 -} - -set { - basis 6-31g* - reference rhf - e_convergence 10 - d_convergence 10 - r_convergence 8 - maxiter 300 - freeze_core True -} - -e, wfn = energy('b3lyp', return_wfn = True) -psi4.print_out('Giraffe The Energy is %.12f \n'%(e)) diff --git a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step2/DispsInit/2/output.dat b/Example/1_H2O/psi4/CMA_0A/manual_submission/Step2/DispsInit/2/output.dat deleted file mode 100644 index 5ea04665..00000000 --- a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step2/DispsInit/2/output.dat +++ /dev/null @@ -1,326 +0,0 @@ - - ----------------------------------------------------------------------- - Psi4: An Open-Source Ab Initio Electronic Structure Package - Psi4 1.4a2.dev629 - - Git: Rev {master} 2938fc2 dirty - - - D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, - M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, - A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, - R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, - J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, - B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, - K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, - F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, - J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 - - Additional Code Authors - E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, - J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, - P. Verma, and M. H. Lechner - - Previous Authors, Complete List of Code Contributors, - and Citations for Specific Modules - https://github.com/psi4/psi4/blob/master/codemeta.json - https://github.com/psi4/psi4/graphs/contributors - http://psicode.org/psi4manual/master/introduction.html#citing-psifour - - ----------------------------------------------------------------------- - - - Psi4 started on: Saturday, 22 October 2022 01:50AM - - Process ID: 3084 - Host: n089 - PSIDATADIR: /opt/psi/4/master/share/psi4 - Memory: 500.0 MiB - Threads: 4 - - ==> Input File <== - --------------------------------------------------------------------------- -# o-Benzyne preliminary computations - -memory 14 gb - -molecule { - 0 1 - units bohr - H 0.0000000000 -1.4236157650 0.9933244979 - O 0.0000000000 -0.0000000000 -0.1203053757 - H 0.0000000000 1.4236157650 0.9933244979 -} - -set { - basis 6-31g* - reference rhf - e_convergence 10 - d_convergence 10 - r_convergence 8 - maxiter 300 - freeze_core True -} - -e, wfn = energy('b3lyp', return_wfn = True) -psi4.print_out('Giraffe The Energy is %.12f \n'%(e)) --------------------------------------------------------------------------- - - Memory set to 13.039 GiB by Python driver. - -Scratch directory: /tmp/794765.2.gen6.q/ - -*** tstart() called on n089 -*** at Sat Oct 22 01:50:55 2022 - - => Loading Basis Set <= - - Name: 6-31G* - Role: ORBITAL - Keyword: BASIS - atoms 1, 3 entry H line 44 file /opt/psi/4/master/share/psi4/basis/6-31gs.gbs - atoms 2 entry O line 145 file /opt/psi/4/master/share/psi4/basis/6-31gs.gbs - - - --------------------------------------------------------- - SCF - by Justin Turney, Rob Parrish, Andy Simmonett - and Daniel G. A. Smith - RKS Reference - 4 Threads, 13351 MiB Core - --------------------------------------------------------- - - ==> Geometry <== - - Molecular point group: c2v - Full point group: C2v - - Geometry (in Bohr), charge = 0, multiplicity = 1: - - Center X Y Z Mass - ------------ ----------------- ----------------- ----------------- ----------------- - H 0.000000000000 -1.423615765000 0.988998127406 1.007825032230 - O 0.000000000000 0.000000000000 -0.124631746194 15.994914619570 - H -0.000000000000 1.423615765000 0.988998127406 1.007825032230 - - Running in c2v symmetry. - - Rotational constants: A = 27.11707 B = 14.73647 C = 9.54782 [cm^-1] - Rotational constants: A = 812949.28827 B = 441788.30965 C = 286236.33538 [MHz] - Nuclear repulsion = 9.203498796733534 - - Charge = 0 - Multiplicity = 1 - Electrons = 10 - Nalpha = 5 - Nbeta = 5 - - ==> Algorithm <== - - SCF Algorithm Type is DF. - DIIS enabled. - MOM disabled. - Fractional occupation disabled. - Guess Type is SAD. - Energy threshold = 1.00e-10 - Density threshold = 1.00e-10 - Integral threshold = 0.00e+00 - - ==> Primary Basis <== - - Basis Set: 6-31G* - Blend: 6-31G* - Number of shells: 10 - Number of basis function: 19 - Number of Cartesian functions: 19 - Spherical Harmonics?: false - Max angular momentum: 2 - - ==> DFT Potential <== - - => Composite Functional: B3LYP <= - - B3LYP Hyb-GGA Exchange-Correlation Functional - - P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) - - Deriv = 1 - GGA = TRUE - Meta = FALSE - - Exchange Hybrid = TRUE - MP2 Hybrid = FALSE - - => Exchange Functionals <= - - 0.0800 Slater exchange - 0.7200 Becke 88 - - => Exact (HF) Exchange <= - - 0.2000 HF - - => Correlation Functionals <= - - 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) - 0.8100 Lee, Yang & Parr - - => Molecular Quadrature <= - - Radial Scheme = TREUTLER - Pruning Scheme = NONE - Nuclear Scheme = TREUTLER - - BS radius alpha = 1 - Pruning alpha = 1 - Radial Points = 75 - Spherical Points = 302 - Total Points = 65910 - Total Blocks = 548 - Max Points = 255 - Max Functions = 19 - Weights Tolerance = 1.00E-15 - - => Loading Basis Set <= - - Name: (6-31G* AUX) - Role: JKFIT - Keyword: DF_BASIS_SCF - atoms 1, 3 entry H line 51 file /opt/psi/4/master/share/psi4/basis/cc-pvdz-jkfit.gbs - atoms 2 entry O line 221 file /opt/psi/4/master/share/psi4/basis/cc-pvdz-jkfit.gbs - - ==> Integral Setup <== - - DFHelper Memory: AOs need 0.001 GiB; user supplied 9.743 GiB. Using in-core AOs. - - ==> MemDFJK: Density-Fitted J/K Matrices <== - - J tasked: Yes - K tasked: Yes - wK tasked: No - OpenMP threads: 4 - Memory [MiB]: 9976 - Algorithm: Core - Schwarz Cutoff: 1E-12 - Mask sparsity (%): 0.0000 - Fitting Condition: 1E-10 - - => Auxiliary Basis Set <= - - Basis Set: (6-31G* AUX) - Blend: CC-PVDZ-JKFIT - Number of shells: 42 - Number of basis function: 131 - Number of Cartesian functions: 131 - Spherical Harmonics?: false - Max angular momentum: 3 - - Cached 100.0% of DFT collocation blocks in 0.036 [GiB]. - - Minimum eigenvalue in the overlap matrix is 2.1461102083E-02. - Reciprocal condition number of the overlap matrix is 5.0186153941E-03. - Using symmetric orthogonalization. - - ==> Pre-Iterations <== - - SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). - - ------------------------- - Irrep Nso Nmo - ------------------------- - A1 10 10 - A2 1 1 - B1 3 3 - B2 5 5 - ------------------------- - Total 19 19 - ------------------------- - - ==> Iterations <== - - Total Energy Delta E RMS |[F,P]| - - @DF-RKS iter SAD: -76.11696848080190 -7.61170e+01 0.00000e+00 - @DF-RKS iter 1: -76.26211669683099 -1.45148e-01 5.44756e-02 DIIS - @DF-RKS iter 2: -76.11427207491442 1.47845e-01 7.67995e-02 DIIS - @DF-RKS iter 3: -76.40863413590355 -2.94362e-01 8.19845e-04 DIIS - @DF-RKS iter 4: -76.40867682780876 -4.26919e-05 2.21162e-04 DIIS - @DF-RKS iter 5: -76.40867905965227 -2.23184e-06 4.08235e-05 DIIS - @DF-RKS iter 6: -76.40867914217736 -8.25251e-08 1.29465e-06 DIIS - @DF-RKS iter 7: -76.40867914227630 -9.89360e-11 5.84971e-08 DIIS - @DF-RKS iter 8: -76.40867914227661 -3.12639e-13 7.79551e-09 DIIS - @DF-RKS iter 9: -76.40867914227658 2.84217e-14 4.42742e-10 DIIS - @DF-RKS iter 10: -76.40867914227660 -1.42109e-14 1.04101e-11 DIIS - Energy and wave function converged. - - - ==> Post-Iterations <== - - Orbital Energies [Eh] - --------------------- - - Doubly Occupied: - - 1A1 -19.135904 2A1 -1.003005 1B2 -0.522253 - 3A1 -0.372474 1B1 -0.291995 - - Virtual: - - 4A1 0.066003 2B2 0.152563 3B2 0.779007 - 5A1 0.871728 2B1 0.890750 6A1 0.897003 - 4B2 1.069102 7A1 1.194401 8A1 1.727329 - 1A2 1.743570 3B1 1.778390 9A1 2.295423 - 5B2 2.598699 10A1 3.558685 - - Final Occupation by Irrep: - A1 A2 B1 B2 - DOCC [ 3, 0, 1, 1 ] - - @DF-RKS Final Energy: -76.40867914227660 - - => Energetics <= - - Nuclear Repulsion Energy = 9.2034987967335340 - One-Electron Energy = -123.1427532519711576 - Two-Electron Energy = 45.0950101145540430 - DFT Exchange-Correlation Energy = -7.5644348015930296 - Empirical Dispersion Energy = 0.0000000000000000 - VV10 Nonlocal Energy = 0.0000000000000000 - Total Energy = -76.4086791422766112 - -Computation Completed - - -Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] - -Properties computed using the SCF density matrix - - Nuclear Dipole Moment: [e a0] - X: 0.0000 Y: 0.0000 Z: 0.9809 - - Electronic Dipole Moment: [e a0] - X: 0.0000 Y: 0.0000 Z: -0.1598 - - Dipole Moment: [e a0] - X: 0.0000 Y: 0.0000 Z: 0.8211 Total: 0.8211 - - Dipole Moment: [D] - X: 0.0000 Y: 0.0000 Z: 2.0870 Total: 2.0870 - - -*** tstop() called on n089 at Sat Oct 22 01:50:56 2022 -Module time: - user time = 3.30 seconds = 0.06 minutes - system time = 0.04 seconds = 0.00 minutes - total time = 1 seconds = 0.02 minutes -Total time: - user time = 3.30 seconds = 0.06 minutes - system time = 0.04 seconds = 0.00 minutes - total time = 1 seconds = 0.02 minutes -Giraffe The Energy is -76.408679142277 - - Psi4 stopped on: Saturday, 22 October 2022 01:50AM - Psi4 wall time for execution: 0:00:01.26 - -*** Psi4 exiting successfully. Buy a developer a beer! diff --git a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step2/DispsInit/2/timer.dat b/Example/1_H2O/psi4/CMA_0A/manual_submission/Step2/DispsInit/2/timer.dat deleted file mode 100644 index 039c6ba4..00000000 --- a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step2/DispsInit/2/timer.dat +++ /dev/null @@ -1,76 +0,0 @@ - -Host: n089 - -Timers On : Sat Oct 22 01:50:53 2022 -Timers Off: Sat Oct 22 01:50:56 2022 - -Wall Time: 3.07 seconds - - Time (seconds) -Module User System Wall Calls -V: Grid : 0.117u 0.000s 0.019w 1 calls -DFH: sparsity prep : 0.367u 0.017s 0.164w 1 calls -DFH: initialize() : 0.250u 0.017s 0.084w 1 calls -DFH: AO Construction : 0.000u 0.000s 0.001w 1 calls -DFH: AO-Met. Contraction : 0.000u 0.000s 0.000w 1 calls -HF: Form core H : 0.050u 0.000s 0.010w 1 calls -HF: Form S/X : 0.000u 0.000s 0.000w 1 calls -HF: Guess : 1.150u 0.000s 0.174w 1 calls -SAD Guess : 1.083u 0.000s 0.164w 1 calls -HF: Form G : 2.217u 0.017s 0.334w 11 calls -RV: Form V : 2.150u 0.017s 0.323w 11 calls -Properties : 0.128p 6028 calls -Functional : 1.018p 6028 calls -V_xc : 0.133p 6028 calls -JK: D : 0.000u 0.000s 0.000w 11 calls -JK: USO2AO : 0.000u 0.000s 0.000w 11 calls -JK: JK : 0.000u 0.000s 0.001w 11 calls -DFH: compute_JK() : 0.000u 0.000s 0.001w 11 calls -DFH: Grabbing AOs : 0.000u 0.000s 0.000w 11 calls -DFH: compute_J : 0.000u 0.000s 0.000w 11 calls -DFH: compute_K : 0.000u 0.000s 0.000w 11 calls -JK: AO2USO : 0.000u 0.000s 0.000w 11 calls -HF: Form F : 0.000u 0.000s 0.000w 11 calls -HF: Form D : 0.000u 0.000s 0.000w 11 calls -HF: DIIS : 0.000u 0.000s 0.006w 10 calls -DIISManager::add_entry : 0.000u 0.000s 0.001w 10 calls -DIISManager::extrapolate : 0.000u 0.000s 0.001w 10 calls -bMatrix setup : 0.000u 0.000s 0.000w 10 calls -bMatrix pseudoinverse : 0.000u 0.000s 0.000w 10 calls -New vector : 0.000u 0.000s 0.000w 10 calls -HF: Form C : 0.000u 0.000s 0.000w 10 calls - --------------------------------------------------------------------------------------- -V: Grid : 0.117u 0.000s 0.019w 1 calls -DFH: sparsity prep : 0.367u 0.017s 0.164w 1 calls -DFH: initialize() : 0.250u 0.017s 0.084w 1 calls -| DFH: AO Construction : 0.000u 0.000s 0.001w 1 calls -| DFH: AO-Met. Contraction : 0.000u 0.000s 0.000w 1 calls -HF: Form core H : 0.050u 0.000s 0.010w 1 calls -HF: Form S/X : 0.000u 0.000s 0.000w 1 calls -HF: Guess : 1.150u 0.000s 0.174w 1 calls -| SAD Guess : 1.083u 0.000s 0.164w 1 calls -HF: Form G : 2.217u 0.017s 0.334w 11 calls -| RV: Form V : 2.150u 0.017s 0.323w 11 calls -| | Properties : 0.128p 6028 calls -| | Functional : 1.018p 6028 calls -| | V_xc : 0.133p 6028 calls -| JK: D : 0.000u 0.000s 0.000w 11 calls -| JK: USO2AO : 0.000u 0.000s 0.000w 11 calls -| JK: JK : 0.000u 0.000s 0.001w 11 calls -| | DFH: compute_JK() : 0.000u 0.000s 0.001w 11 calls -| | | DFH: Grabbing AOs : 0.000u 0.000s 0.000w 11 calls -| | | DFH: compute_J : 0.000u 0.000s 0.000w 11 calls -| | | DFH: compute_K : 0.000u 0.000s 0.000w 11 calls -| JK: AO2USO : 0.000u 0.000s 0.000w 11 calls -HF: Form F : 0.000u 0.000s 0.000w 11 calls -HF: Form D : 0.000u 0.000s 0.000w 11 calls -HF: DIIS : 0.000u 0.000s 0.006w 10 calls -| DIISManager::add_entry : 0.000u 0.000s 0.001w 10 calls -| DIISManager::extrapolate : 0.000u 0.000s 0.001w 10 calls -| | bMatrix setup : 0.000u 0.000s 0.000w 10 calls -| | bMatrix pseudoinverse : 0.000u 0.000s 0.000w 10 calls -| | New vector : 0.000u 0.000s 0.000w 10 calls -HF: Form C : 0.000u 0.000s 0.000w 10 calls - -************************************************************************************** diff --git a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step2/DispsInit/3/input.dat b/Example/1_H2O/psi4/CMA_0A/manual_submission/Step2/DispsInit/3/input.dat deleted file mode 100644 index 41816798..00000000 --- a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step2/DispsInit/3/input.dat +++ /dev/null @@ -1,24 +0,0 @@ -# o-Benzyne preliminary computations - -memory 14 gb - -molecule { - 0 1 - units bohr - H -0.0000000000 -1.4256007002 0.9985291424 - O 0.0000000000 0.0000000000 -0.1307146648 - H 0.0000000000 1.4256007002 0.9985291424 -} - -set { - basis 6-31g* - reference rhf - e_convergence 10 - d_convergence 10 - r_convergence 8 - maxiter 300 - freeze_core True -} - -e, wfn = energy('b3lyp', return_wfn = True) -psi4.print_out('Giraffe The Energy is %.12f \n'%(e)) diff --git a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step2/DispsInit/3/output.dat b/Example/1_H2O/psi4/CMA_0A/manual_submission/Step2/DispsInit/3/output.dat deleted file mode 100644 index 7b2ee09e..00000000 --- a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step2/DispsInit/3/output.dat +++ /dev/null @@ -1,326 +0,0 @@ - - ----------------------------------------------------------------------- - Psi4: An Open-Source Ab Initio Electronic Structure Package - Psi4 1.4a2.dev629 - - Git: Rev {master} 2938fc2 dirty - - - D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, - M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, - A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, - R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, - J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, - B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, - K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, - F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, - J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 - - Additional Code Authors - E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, - J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, - P. Verma, and M. H. Lechner - - Previous Authors, Complete List of Code Contributors, - and Citations for Specific Modules - https://github.com/psi4/psi4/blob/master/codemeta.json - https://github.com/psi4/psi4/graphs/contributors - http://psicode.org/psi4manual/master/introduction.html#citing-psifour - - ----------------------------------------------------------------------- - - - Psi4 started on: Saturday, 22 October 2022 01:51AM - - Process ID: 27132 - Host: n082 - PSIDATADIR: /opt/psi/4/master/share/psi4 - Memory: 500.0 MiB - Threads: 4 - - ==> Input File <== - --------------------------------------------------------------------------- -# o-Benzyne preliminary computations - -memory 14 gb - -molecule { - 0 1 - units bohr - H -0.0000000000 -1.4256007002 0.9985291424 - O 0.0000000000 0.0000000000 -0.1307146648 - H 0.0000000000 1.4256007002 0.9985291424 -} - -set { - basis 6-31g* - reference rhf - e_convergence 10 - d_convergence 10 - r_convergence 8 - maxiter 300 - freeze_core True -} - -e, wfn = energy('b3lyp', return_wfn = True) -psi4.print_out('Giraffe The Energy is %.12f \n'%(e)) --------------------------------------------------------------------------- - - Memory set to 13.039 GiB by Python driver. - -Scratch directory: /tmp/794765.3.gen6.q/ - -*** tstart() called on n082 -*** at Sat Oct 22 01:51:10 2022 - - => Loading Basis Set <= - - Name: 6-31G* - Role: ORBITAL - Keyword: BASIS - atoms 1, 3 entry H line 44 file /opt/psi/4/master/share/psi4/basis/6-31gs.gbs - atoms 2 entry O line 145 file /opt/psi/4/master/share/psi4/basis/6-31gs.gbs - - - --------------------------------------------------------- - SCF - by Justin Turney, Rob Parrish, Andy Simmonett - and Daniel G. A. Smith - RKS Reference - 4 Threads, 13351 MiB Core - --------------------------------------------------------- - - ==> Geometry <== - - Molecular point group: c2v - Full point group: C2v - - Geometry (in Bohr), charge = 0, multiplicity = 1: - - Center X Y Z Mass - ------------ ----------------- ----------------- ----------------- ----------------- - H 0.000000000000 -1.425600700200 1.002864629606 1.007825032230 - O 0.000000000000 0.000000000000 -0.126379177594 15.994914619570 - H -0.000000000000 1.425600700200 1.002864629606 1.007825032230 - - Running in c2v symmetry. - - Rotational constants: A = 26.37236 B = 14.69546 C = 9.43693 [cm^-1] - Rotational constants: A = 790623.58425 B = 440558.91817 C = 282911.97306 [MHz] - Nuclear repulsion = 9.148409253809625 - - Charge = 0 - Multiplicity = 1 - Electrons = 10 - Nalpha = 5 - Nbeta = 5 - - ==> Algorithm <== - - SCF Algorithm Type is DF. - DIIS enabled. - MOM disabled. - Fractional occupation disabled. - Guess Type is SAD. - Energy threshold = 1.00e-10 - Density threshold = 1.00e-10 - Integral threshold = 0.00e+00 - - ==> Primary Basis <== - - Basis Set: 6-31G* - Blend: 6-31G* - Number of shells: 10 - Number of basis function: 19 - Number of Cartesian functions: 19 - Spherical Harmonics?: false - Max angular momentum: 2 - - ==> DFT Potential <== - - => Composite Functional: B3LYP <= - - B3LYP Hyb-GGA Exchange-Correlation Functional - - P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) - - Deriv = 1 - GGA = TRUE - Meta = FALSE - - Exchange Hybrid = TRUE - MP2 Hybrid = FALSE - - => Exchange Functionals <= - - 0.0800 Slater exchange - 0.7200 Becke 88 - - => Exact (HF) Exchange <= - - 0.2000 HF - - => Correlation Functionals <= - - 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) - 0.8100 Lee, Yang & Parr - - => Molecular Quadrature <= - - Radial Scheme = TREUTLER - Pruning Scheme = NONE - Nuclear Scheme = TREUTLER - - BS radius alpha = 1 - Pruning alpha = 1 - Radial Points = 75 - Spherical Points = 302 - Total Points = 65918 - Total Blocks = 549 - Max Points = 254 - Max Functions = 19 - Weights Tolerance = 1.00E-15 - - => Loading Basis Set <= - - Name: (6-31G* AUX) - Role: JKFIT - Keyword: DF_BASIS_SCF - atoms 1, 3 entry H line 51 file /opt/psi/4/master/share/psi4/basis/cc-pvdz-jkfit.gbs - atoms 2 entry O line 221 file /opt/psi/4/master/share/psi4/basis/cc-pvdz-jkfit.gbs - - ==> Integral Setup <== - - DFHelper Memory: AOs need 0.001 GiB; user supplied 9.743 GiB. Using in-core AOs. - - ==> MemDFJK: Density-Fitted J/K Matrices <== - - J tasked: Yes - K tasked: Yes - wK tasked: No - OpenMP threads: 4 - Memory [MiB]: 9976 - Algorithm: Core - Schwarz Cutoff: 1E-12 - Mask sparsity (%): 0.0000 - Fitting Condition: 1E-10 - - => Auxiliary Basis Set <= - - Basis Set: (6-31G* AUX) - Blend: CC-PVDZ-JKFIT - Number of shells: 42 - Number of basis function: 131 - Number of Cartesian functions: 131 - Spherical Harmonics?: false - Max angular momentum: 3 - - Cached 100.0% of DFT collocation blocks in 0.036 [GiB]. - - Minimum eigenvalue in the overlap matrix is 2.1678111370E-02. - Reciprocal condition number of the overlap matrix is 5.0803052541E-03. - Using symmetric orthogonalization. - - ==> Pre-Iterations <== - - SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). - - ------------------------- - Irrep Nso Nmo - ------------------------- - A1 10 10 - A2 1 1 - B1 3 3 - B2 5 5 - ------------------------- - Total 19 19 - ------------------------- - - ==> Iterations <== - - Total Energy Delta E RMS |[F,P]| - - @DF-RKS iter SAD: -76.11233503332438 -7.61123e+01 0.00000e+00 - @DF-RKS iter 1: -76.26254769572841 -1.50213e-01 5.43313e-02 DIIS - @DF-RKS iter 2: -76.11042940487593 1.52118e-01 7.71508e-02 DIIS - @DF-RKS iter 3: -76.40882375697214 -2.98394e-01 8.37465e-04 DIIS - @DF-RKS iter 4: -76.40886875773761 -4.50008e-05 2.24742e-04 DIIS - @DF-RKS iter 5: -76.40887106108869 -2.30335e-06 4.19075e-05 DIIS - @DF-RKS iter 6: -76.40887114860243 -8.75137e-08 1.36729e-06 DIIS - @DF-RKS iter 7: -76.40887114871265 -1.10219e-10 6.32699e-08 DIIS - @DF-RKS iter 8: -76.40887114871300 -3.55271e-13 8.53946e-09 DIIS - @DF-RKS iter 9: -76.40887114871305 -4.26326e-14 4.71941e-10 DIIS - @DF-RKS iter 10: -76.40887114871298 7.10543e-14 1.14137e-11 DIIS - Energy and wave function converged. - - - ==> Post-Iterations <== - - Orbital Energies [Eh] - --------------------- - - Doubly Occupied: - - 1A1 -19.137298 2A1 -1.001017 1B2 -0.518792 - 3A1 -0.373506 1B1 -0.291792 - - Virtual: - - 4A1 0.064269 2B2 0.150290 3B2 0.773686 - 5A1 0.867964 2B1 0.890619 6A1 0.896642 - 4B2 1.066985 7A1 1.195986 8A1 1.726599 - 1A2 1.745441 3B1 1.778481 9A1 2.288172 - 5B2 2.587185 10A1 3.554361 - - Final Occupation by Irrep: - A1 A2 B1 B2 - DOCC [ 3, 0, 1, 1 ] - - @DF-RKS Final Energy: -76.40887114871298 - - => Energetics <= - - Nuclear Repulsion Energy = 9.1484092538096249 - One-Electron Energy = -123.0425049088758271 - Two-Electron Energy = 45.0451477471102919 - DFT Exchange-Correlation Energy = -7.5599232407570751 - Empirical Dispersion Energy = 0.0000000000000000 - VV10 Nonlocal Energy = 0.0000000000000000 - Total Energy = -76.4088711487129757 - -Computation Completed - - -Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] - -Properties computed using the SCF density matrix - - Nuclear Dipole Moment: [e a0] - X: 0.0000 Y: 0.0000 Z: 0.9947 - - Electronic Dipole Moment: [e a0] - X: 0.0000 Y: 0.0000 Z: -0.1686 - - Dipole Moment: [e a0] - X: 0.0000 Y: 0.0000 Z: 0.8261 Total: 0.8261 - - Dipole Moment: [D] - X: 0.0000 Y: 0.0000 Z: 2.0998 Total: 2.0998 - - -*** tstop() called on n082 at Sat Oct 22 01:51:11 2022 -Module time: - user time = 3.09 seconds = 0.05 minutes - system time = 0.05 seconds = 0.00 minutes - total time = 1 seconds = 0.02 minutes -Total time: - user time = 3.09 seconds = 0.05 minutes - system time = 0.05 seconds = 0.00 minutes - total time = 1 seconds = 0.02 minutes -Giraffe The Energy is -76.408871148713 - - Psi4 stopped on: Saturday, 22 October 2022 01:51AM - Psi4 wall time for execution: 0:00:01.24 - -*** Psi4 exiting successfully. Buy a developer a beer! diff --git a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step2/DispsInit/3/timer.dat b/Example/1_H2O/psi4/CMA_0A/manual_submission/Step2/DispsInit/3/timer.dat deleted file mode 100644 index 6ce23057..00000000 --- a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step2/DispsInit/3/timer.dat +++ /dev/null @@ -1,76 +0,0 @@ - -Host: n082 - -Timers On : Sat Oct 22 01:51:08 2022 -Timers Off: Sat Oct 22 01:51:11 2022 - -Wall Time: 3.22 seconds - - Time (seconds) -Module User System Wall Calls -V: Grid : 0.117u 0.000s 0.017w 1 calls -DFH: sparsity prep : 0.367u 0.000s 0.163w 1 calls -DFH: initialize() : 0.233u 0.033s 0.092w 1 calls -DFH: AO Construction : 0.017u 0.000s 0.001w 1 calls -DFH: AO-Met. Contraction : 0.000u 0.000s 0.000w 1 calls -HF: Form core H : 0.133u 0.000s 0.025w 1 calls -HF: Form S/X : 0.000u 0.000s 0.000w 1 calls -HF: Guess : 1.117u 0.000s 0.170w 1 calls -SAD Guess : 1.067u 0.000s 0.160w 1 calls -HF: Form G : 1.883u 0.017s 0.282w 11 calls -RV: Form V : 1.817u 0.017s 0.271w 11 calls -Properties : 0.099p 6039 calls -Functional : 0.867p 6039 calls -V_xc : 0.107p 6039 calls -JK: D : 0.000u 0.000s 0.000w 11 calls -JK: USO2AO : 0.000u 0.000s 0.000w 11 calls -JK: JK : 0.000u 0.000s 0.001w 11 calls -DFH: compute_JK() : 0.000u 0.000s 0.001w 11 calls -DFH: Grabbing AOs : 0.000u 0.000s 0.000w 11 calls -DFH: compute_J : 0.000u 0.000s 0.000w 11 calls -DFH: compute_K : 0.000u 0.000s 0.000w 11 calls -JK: AO2USO : 0.000u 0.000s 0.000w 11 calls -HF: Form F : 0.000u 0.000s 0.000w 11 calls -HF: Form D : 0.000u 0.000s 0.000w 11 calls -HF: DIIS : 0.033u 0.000s 0.006w 10 calls -DIISManager::add_entry : 0.000u 0.000s 0.001w 10 calls -DIISManager::extrapolate : 0.000u 0.000s 0.001w 10 calls -bMatrix setup : 0.000u 0.000s 0.000w 10 calls -bMatrix pseudoinverse : 0.000u 0.000s 0.000w 10 calls -New vector : 0.000u 0.000s 0.000w 10 calls -HF: Form C : 0.000u 0.000s 0.000w 10 calls - --------------------------------------------------------------------------------------- -V: Grid : 0.117u 0.000s 0.017w 1 calls -DFH: sparsity prep : 0.367u 0.000s 0.163w 1 calls -DFH: initialize() : 0.233u 0.033s 0.092w 1 calls -| DFH: AO Construction : 0.017u 0.000s 0.001w 1 calls -| DFH: AO-Met. Contraction : 0.000u 0.000s 0.000w 1 calls -HF: Form core H : 0.133u 0.000s 0.025w 1 calls -HF: Form S/X : 0.000u 0.000s 0.000w 1 calls -HF: Guess : 1.117u 0.000s 0.170w 1 calls -| SAD Guess : 1.067u 0.000s 0.160w 1 calls -HF: Form G : 1.883u 0.017s 0.282w 11 calls -| RV: Form V : 1.817u 0.017s 0.271w 11 calls -| | Properties : 0.099p 6039 calls -| | Functional : 0.867p 6039 calls -| | V_xc : 0.107p 6039 calls -| JK: D : 0.000u 0.000s 0.000w 11 calls -| JK: USO2AO : 0.000u 0.000s 0.000w 11 calls -| JK: JK : 0.000u 0.000s 0.001w 11 calls -| | DFH: compute_JK() : 0.000u 0.000s 0.001w 11 calls -| | | DFH: Grabbing AOs : 0.000u 0.000s 0.000w 11 calls -| | | DFH: compute_J : 0.000u 0.000s 0.000w 11 calls -| | | DFH: compute_K : 0.000u 0.000s 0.000w 11 calls -| JK: AO2USO : 0.000u 0.000s 0.000w 11 calls -HF: Form F : 0.000u 0.000s 0.000w 11 calls -HF: Form D : 0.000u 0.000s 0.000w 11 calls -HF: DIIS : 0.033u 0.000s 0.006w 10 calls -| DIISManager::add_entry : 0.000u 0.000s 0.001w 10 calls -| DIISManager::extrapolate : 0.000u 0.000s 0.001w 10 calls -| | bMatrix setup : 0.000u 0.000s 0.000w 10 calls -| | bMatrix pseudoinverse : 0.000u 0.000s 0.000w 10 calls -| | New vector : 0.000u 0.000s 0.000w 10 calls -HF: Form C : 0.000u 0.000s 0.000w 10 calls - -************************************************************************************** diff --git a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step2/DispsInit/4/input.dat b/Example/1_H2O/psi4/CMA_0A/manual_submission/Step2/DispsInit/4/input.dat deleted file mode 100644 index 01d8781d..00000000 --- a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step2/DispsInit/4/input.dat +++ /dev/null @@ -1,24 +0,0 @@ -# o-Benzyne preliminary computations - -memory 14 gb - -molecule { - 0 1 - units bohr - H -0.0000000000 -1.4261040319 0.9952752756 - O 0.0000000000 0.0049657429 -0.1202980255 - H 0.0000000000 1.4211382889 0.9913663699 -} - -set { - basis 6-31g* - reference rhf - e_convergence 10 - d_convergence 10 - r_convergence 8 - maxiter 300 - freeze_core True -} - -e, wfn = energy('b3lyp', return_wfn = True) -psi4.print_out('Giraffe The Energy is %.12f \n'%(e)) diff --git a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step2/DispsInit/4/output.dat b/Example/1_H2O/psi4/CMA_0A/manual_submission/Step2/DispsInit/4/output.dat deleted file mode 100644 index ac200237..00000000 --- a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step2/DispsInit/4/output.dat +++ /dev/null @@ -1,325 +0,0 @@ - - ----------------------------------------------------------------------- - Psi4: An Open-Source Ab Initio Electronic Structure Package - Psi4 1.4a2.dev629 - - Git: Rev {master} 2938fc2 dirty - - - D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, - M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, - A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, - R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, - J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, - B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, - K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, - F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, - J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 - - Additional Code Authors - E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, - J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, - P. Verma, and M. H. Lechner - - Previous Authors, Complete List of Code Contributors, - and Citations for Specific Modules - https://github.com/psi4/psi4/blob/master/codemeta.json - https://github.com/psi4/psi4/graphs/contributors - http://psicode.org/psi4manual/master/introduction.html#citing-psifour - - ----------------------------------------------------------------------- - - - Psi4 started on: Saturday, 22 October 2022 01:51AM - - Process ID: 3180 - Host: n089 - PSIDATADIR: /opt/psi/4/master/share/psi4 - Memory: 500.0 MiB - Threads: 4 - - ==> Input File <== - --------------------------------------------------------------------------- -# o-Benzyne preliminary computations - -memory 14 gb - -molecule { - 0 1 - units bohr - H -0.0000000000 -1.4261040319 0.9952752756 - O 0.0000000000 0.0049657429 -0.1202980255 - H 0.0000000000 1.4211382889 0.9913663699 -} - -set { - basis 6-31g* - reference rhf - e_convergence 10 - d_convergence 10 - r_convergence 8 - maxiter 300 - freeze_core True -} - -e, wfn = energy('b3lyp', return_wfn = True) -psi4.print_out('Giraffe The Energy is %.12f \n'%(e)) --------------------------------------------------------------------------- - - Memory set to 13.039 GiB by Python driver. - -Scratch directory: /tmp/794765.4.gen6.q/ - -*** tstart() called on n089 -*** at Sat Oct 22 01:51:22 2022 - - => Loading Basis Set <= - - Name: 6-31G* - Role: ORBITAL - Keyword: BASIS - atoms 1, 3 entry H line 44 file /opt/psi/4/master/share/psi4/basis/6-31gs.gbs - atoms 2 entry O line 145 file /opt/psi/4/master/share/psi4/basis/6-31gs.gbs - - - --------------------------------------------------------- - SCF - by Justin Turney, Rob Parrish, Andy Simmonett - and Daniel G. A. Smith - RKS Reference - 4 Threads, 13351 MiB Core - --------------------------------------------------------- - - ==> Geometry <== - - Molecular point group: cs - Full point group: Cs - - Geometry (in Bohr), charge = 0, multiplicity = 1: - - Center X Y Z Mass - ------------ ----------------- ----------------- ----------------- ----------------- - H 1.430236164063 -0.990942788807 0.000000000000 1.007825032230 - O -0.000833610737 0.124630512293 0.000000000000 15.994914619570 - H -1.417006156737 -0.987033883107 0.000000000000 1.007825032230 - - Running in cs symmetry. - - Rotational constants: A = 27.12025 B = 14.73519 C = 9.54767 [cm^-1] - Rotational constants: A = 813044.72497 B = 441749.96307 C = 286232.06701 [MHz] - Nuclear repulsion = 9.203632476188968 - - Charge = 0 - Multiplicity = 1 - Electrons = 10 - Nalpha = 5 - Nbeta = 5 - - ==> Algorithm <== - - SCF Algorithm Type is DF. - DIIS enabled. - MOM disabled. - Fractional occupation disabled. - Guess Type is SAD. - Energy threshold = 1.00e-10 - Density threshold = 1.00e-10 - Integral threshold = 0.00e+00 - - ==> Primary Basis <== - - Basis Set: 6-31G* - Blend: 6-31G* - Number of shells: 10 - Number of basis function: 19 - Number of Cartesian functions: 19 - Spherical Harmonics?: false - Max angular momentum: 2 - - ==> DFT Potential <== - - => Composite Functional: B3LYP <= - - B3LYP Hyb-GGA Exchange-Correlation Functional - - P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) - - Deriv = 1 - GGA = TRUE - Meta = FALSE - - Exchange Hybrid = TRUE - MP2 Hybrid = FALSE - - => Exchange Functionals <= - - 0.0800 Slater exchange - 0.7200 Becke 88 - - => Exact (HF) Exchange <= - - 0.2000 HF - - => Correlation Functionals <= - - 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) - 0.8100 Lee, Yang & Parr - - => Molecular Quadrature <= - - Radial Scheme = TREUTLER - Pruning Scheme = NONE - Nuclear Scheme = TREUTLER - - BS radius alpha = 1 - Pruning alpha = 1 - Radial Points = 75 - Spherical Points = 302 - Total Points = 65914 - Total Blocks = 554 - Max Points = 256 - Max Functions = 19 - Weights Tolerance = 1.00E-15 - - => Loading Basis Set <= - - Name: (6-31G* AUX) - Role: JKFIT - Keyword: DF_BASIS_SCF - atoms 1, 3 entry H line 51 file /opt/psi/4/master/share/psi4/basis/cc-pvdz-jkfit.gbs - atoms 2 entry O line 221 file /opt/psi/4/master/share/psi4/basis/cc-pvdz-jkfit.gbs - - ==> Integral Setup <== - - DFHelper Memory: AOs need 0.001 GiB; user supplied 9.743 GiB. Using in-core AOs. - - ==> MemDFJK: Density-Fitted J/K Matrices <== - - J tasked: Yes - K tasked: Yes - wK tasked: No - OpenMP threads: 4 - Memory [MiB]: 9976 - Algorithm: Core - Schwarz Cutoff: 1E-12 - Mask sparsity (%): 0.0000 - Fitting Condition: 1E-10 - - => Auxiliary Basis Set <= - - Basis Set: (6-31G* AUX) - Blend: CC-PVDZ-JKFIT - Number of shells: 42 - Number of basis function: 131 - Number of Cartesian functions: 131 - Spherical Harmonics?: false - Max angular momentum: 3 - - Cached 100.0% of DFT collocation blocks in 0.036 [GiB]. - - Minimum eigenvalue in the overlap matrix is 2.2251854684E-02. - Reciprocal condition number of the overlap matrix is 4.7547262528E-03. - Using symmetric orthogonalization. - - ==> Pre-Iterations <== - - SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). - - ------------------------- - Irrep Nso Nmo - ------------------------- - A' 15 15 - A" 4 4 - ------------------------- - Total 19 19 - ------------------------- - - ==> Iterations <== - - Total Energy Delta E RMS |[F,P]| - - @DF-RKS iter SAD: -76.11695217269794 -7.61170e+01 0.00000e+00 - @DF-RKS iter 1: -76.26207376957753 -1.45122e-01 4.07735e-02 DIIS - @DF-RKS iter 2: -76.11420371470273 1.47870e-01 5.74832e-02 DIIS - @DF-RKS iter 3: -76.40860556987319 -2.94402e-01 6.13696e-04 DIIS - @DF-RKS iter 4: -76.40864828410857 -4.27142e-05 1.65575e-04 DIIS - @DF-RKS iter 5: -76.40865051763188 -2.23352e-06 3.05598e-05 DIIS - @DF-RKS iter 6: -76.40865060018641 -8.25545e-08 9.76429e-07 DIIS - @DF-RKS iter 7: -76.40865060028636 -9.99592e-11 6.55143e-08 DIIS - @DF-RKS iter 8: -76.40865060028693 -5.68434e-13 1.96436e-08 DIIS - @DF-RKS iter 9: -76.40865060028696 -2.84217e-14 2.21063e-09 DIIS - @DF-RKS iter 10: -76.40865060028690 5.68434e-14 1.04528e-10 DIIS - @DF-RKS iter 11: -76.40865060028700 -9.94760e-14 4.60498e-12 DIIS - Energy and wave function converged. - - - ==> Post-Iterations <== - - Orbital Energies [Eh] - --------------------- - - Doubly Occupied: - - 1Ap -19.135902 2Ap -1.003018 3Ap -0.522252 - 4Ap -0.372474 1App -0.291997 - - Virtual: - - 5Ap 0.065983 6Ap 0.152574 7Ap 0.778921 - 8Ap 0.871829 2App 0.890750 9Ap 0.897011 - 10Ap 1.069128 11Ap 1.194410 12Ap 1.727327 - 3App 1.743565 4App 1.778393 13Ap 2.295318 - 14Ap 2.598823 15Ap 3.558695 - - Final Occupation by Irrep: - Ap App - DOCC [ 4, 1 ] - - @DF-RKS Final Energy: -76.40865060028700 - - => Energetics <= - - Nuclear Repulsion Energy = 9.2036324761889681 - One-Electron Energy = -123.1429332108567820 - Two-Electron Energy = 45.0950956364937880 - DFT Exchange-Correlation Energy = -7.5644455021129744 - Empirical Dispersion Energy = 0.0000000000000000 - VV10 Nonlocal Energy = 0.0000000000000000 - Total Energy = -76.4086506002870038 - -Computation Completed - - -Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] - -Properties computed using the SCF density matrix - - Nuclear Dipole Moment: [e a0] - X: 0.0066 Y: -0.9809 Z: 0.0000 - - Electronic Dipole Moment: [e a0] - X: -0.0039 Y: 0.1598 Z: 0.0000 - - Dipole Moment: [e a0] - X: 0.0027 Y: -0.8211 Z: 0.0000 Total: 0.8211 - - Dipole Moment: [D] - X: 0.0068 Y: -2.0870 Z: 0.0000 Total: 2.0870 - - -*** tstop() called on n089 at Sat Oct 22 01:51:23 2022 -Module time: - user time = 3.03 seconds = 0.05 minutes - system time = 0.04 seconds = 0.00 minutes - total time = 1 seconds = 0.02 minutes -Total time: - user time = 3.03 seconds = 0.05 minutes - system time = 0.04 seconds = 0.00 minutes - total time = 1 seconds = 0.02 minutes -Giraffe The Energy is -76.408650600287 - - Psi4 stopped on: Saturday, 22 October 2022 01:51AM - Psi4 wall time for execution: 0:00:00.82 - -*** Psi4 exiting successfully. Buy a developer a beer! diff --git a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step2/DispsInit/4/timer.dat b/Example/1_H2O/psi4/CMA_0A/manual_submission/Step2/DispsInit/4/timer.dat deleted file mode 100644 index 2cc23f89..00000000 --- a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step2/DispsInit/4/timer.dat +++ /dev/null @@ -1,76 +0,0 @@ - -Host: n089 - -Timers On : Sat Oct 22 01:51:21 2022 -Timers Off: Sat Oct 22 01:51:23 2022 - -Wall Time: 1.90 seconds - - Time (seconds) -Module User System Wall Calls -V: Grid : 0.117u 0.017s 0.017w 1 calls -DFH: sparsity prep : 0.100u 0.000s 0.015w 1 calls -DFH: initialize() : 0.367u 0.017s 0.056w 1 calls -DFH: AO Construction : 0.017u 0.000s 0.001w 1 calls -DFH: AO-Met. Contraction : 0.000u 0.000s 0.000w 1 calls -HF: Form core H : 0.017u 0.000s 0.004w 1 calls -HF: Form S/X : 0.000u 0.000s 0.000w 1 calls -HF: Guess : 1.133u 0.017s 0.169w 1 calls -SAD Guess : 1.067u 0.017s 0.160w 1 calls -HF: Form G : 2.050u 0.000s 0.311w 12 calls -RV: Form V : 2.000u 0.000s 0.300w 12 calls -Properties : 0.107p 6648 calls -Functional : 0.964p 6648 calls -V_xc : 0.116p 6648 calls -JK: D : 0.000u 0.000s 0.000w 12 calls -JK: USO2AO : 0.000u 0.000s 0.000w 12 calls -JK: JK : 0.000u 0.000s 0.001w 12 calls -DFH: compute_JK() : 0.000u 0.000s 0.001w 12 calls -DFH: Grabbing AOs : 0.000u 0.000s 0.000w 12 calls -DFH: compute_J : 0.000u 0.000s 0.000w 12 calls -DFH: compute_K : 0.000u 0.000s 0.000w 12 calls -JK: AO2USO : 0.000u 0.000s 0.000w 12 calls -HF: Form F : 0.000u 0.000s 0.000w 12 calls -HF: Form D : 0.000u 0.000s 0.000w 12 calls -HF: DIIS : 0.050u 0.000s 0.006w 11 calls -DIISManager::add_entry : 0.000u 0.000s 0.001w 11 calls -DIISManager::extrapolate : 0.000u 0.000s 0.001w 11 calls -bMatrix setup : 0.000u 0.000s 0.000w 11 calls -bMatrix pseudoinverse : 0.000u 0.000s 0.000w 11 calls -New vector : 0.000u 0.000s 0.000w 11 calls -HF: Form C : 0.017u 0.000s 0.001w 11 calls - --------------------------------------------------------------------------------------- -V: Grid : 0.117u 0.017s 0.017w 1 calls -DFH: sparsity prep : 0.100u 0.000s 0.015w 1 calls -DFH: initialize() : 0.367u 0.017s 0.056w 1 calls -| DFH: AO Construction : 0.017u 0.000s 0.001w 1 calls -| DFH: AO-Met. Contraction : 0.000u 0.000s 0.000w 1 calls -HF: Form core H : 0.017u 0.000s 0.004w 1 calls -HF: Form S/X : 0.000u 0.000s 0.000w 1 calls -HF: Guess : 1.133u 0.017s 0.169w 1 calls -| SAD Guess : 1.067u 0.017s 0.160w 1 calls -HF: Form G : 2.050u 0.000s 0.311w 12 calls -| RV: Form V : 2.000u 0.000s 0.300w 12 calls -| | Properties : 0.107p 6648 calls -| | Functional : 0.964p 6648 calls -| | V_xc : 0.116p 6648 calls -| JK: D : 0.000u 0.000s 0.000w 12 calls -| JK: USO2AO : 0.000u 0.000s 0.000w 12 calls -| JK: JK : 0.000u 0.000s 0.001w 12 calls -| | DFH: compute_JK() : 0.000u 0.000s 0.001w 12 calls -| | | DFH: Grabbing AOs : 0.000u 0.000s 0.000w 12 calls -| | | DFH: compute_J : 0.000u 0.000s 0.000w 12 calls -| | | DFH: compute_K : 0.000u 0.000s 0.000w 12 calls -| JK: AO2USO : 0.000u 0.000s 0.000w 12 calls -HF: Form F : 0.000u 0.000s 0.000w 12 calls -HF: Form D : 0.000u 0.000s 0.000w 12 calls -HF: DIIS : 0.050u 0.000s 0.006w 11 calls -| DIISManager::add_entry : 0.000u 0.000s 0.001w 11 calls -| DIISManager::extrapolate : 0.000u 0.000s 0.001w 11 calls -| | bMatrix setup : 0.000u 0.000s 0.000w 11 calls -| | bMatrix pseudoinverse : 0.000u 0.000s 0.000w 11 calls -| | New vector : 0.000u 0.000s 0.000w 11 calls -HF: Form C : 0.017u 0.000s 0.001w 11 calls - -************************************************************************************** diff --git a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step2/DispsInit/5/input.dat b/Example/1_H2O/psi4/CMA_0A/manual_submission/Step2/DispsInit/5/input.dat deleted file mode 100644 index 425df4af..00000000 --- a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step2/DispsInit/5/input.dat +++ /dev/null @@ -1,24 +0,0 @@ -# o-Benzyne preliminary computations - -memory 14 gb - -molecule { - 0 1 - units bohr - H 0.0000000000 -1.4231165867 0.9965658223 - O 0.0000000000 -0.0049789132 -0.1307072976 - H 0.0000000000 1.4280954999 1.0004850952 -} - -set { - basis 6-31g* - reference rhf - e_convergence 10 - d_convergence 10 - r_convergence 8 - maxiter 300 - freeze_core True -} - -e, wfn = energy('b3lyp', return_wfn = True) -psi4.print_out('Giraffe The Energy is %.12f \n'%(e)) diff --git a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step2/DispsInit/5/output.dat b/Example/1_H2O/psi4/CMA_0A/manual_submission/Step2/DispsInit/5/output.dat deleted file mode 100644 index f3adcd3c..00000000 --- a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step2/DispsInit/5/output.dat +++ /dev/null @@ -1,325 +0,0 @@ - - ----------------------------------------------------------------------- - Psi4: An Open-Source Ab Initio Electronic Structure Package - Psi4 1.4a2.dev629 - - Git: Rev {master} 2938fc2 dirty - - - D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, - M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, - A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, - R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, - J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, - B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, - K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, - F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, - J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 - - Additional Code Authors - E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, - J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, - P. Verma, and M. H. Lechner - - Previous Authors, Complete List of Code Contributors, - and Citations for Specific Modules - https://github.com/psi4/psi4/blob/master/codemeta.json - https://github.com/psi4/psi4/graphs/contributors - http://psicode.org/psi4manual/master/introduction.html#citing-psifour - - ----------------------------------------------------------------------- - - - Psi4 started on: Saturday, 22 October 2022 01:51AM - - Process ID: 27228 - Host: n082 - PSIDATADIR: /opt/psi/4/master/share/psi4 - Memory: 500.0 MiB - Threads: 4 - - ==> Input File <== - --------------------------------------------------------------------------- -# o-Benzyne preliminary computations - -memory 14 gb - -molecule { - 0 1 - units bohr - H 0.0000000000 -1.4231165867 0.9965658223 - O 0.0000000000 -0.0049789132 -0.1307072976 - H 0.0000000000 1.4280954999 1.0004850952 -} - -set { - basis 6-31g* - reference rhf - e_convergence 10 - d_convergence 10 - r_convergence 8 - maxiter 300 - freeze_core True -} - -e, wfn = energy('b3lyp', return_wfn = True) -psi4.print_out('Giraffe The Energy is %.12f \n'%(e)) --------------------------------------------------------------------------- - - Memory set to 13.039 GiB by Python driver. - -Scratch directory: /tmp/794765.5.gen6.q/ - -*** tstart() called on n082 -*** at Sat Oct 22 01:51:37 2022 - - => Loading Basis Set <= - - Name: 6-31G* - Role: ORBITAL - Keyword: BASIS - atoms 1, 3 entry H line 44 file /opt/psi/4/master/share/psi4/basis/6-31gs.gbs - atoms 2 entry O line 145 file /opt/psi/4/master/share/psi4/basis/6-31gs.gbs - - - --------------------------------------------------------- - SCF - by Justin Turney, Rob Parrish, Andy Simmonett - and Daniel G. A. Smith - RKS Reference - 4 Threads, 13351 MiB Core - --------------------------------------------------------- - - ==> Geometry <== - - Molecular point group: cs - Full point group: Cs - - Geometry (in Bohr), charge = 0, multiplicity = 1: - - Center X Y Z Mass - ------------ ----------------- ----------------- ----------------- ----------------- - H 1.418973495160 -1.000895179060 0.000000000000 1.007825032230 - O 0.000835821660 0.126377940840 0.000000000000 15.994914619570 - H -1.432238591440 -1.004814451960 0.000000000000 1.007825032230 - - Running in cs symmetry. - - Rotational constants: A = 26.37553 B = 14.69415 C = 9.43679 [cm^-1] - Rotational constants: A = 790718.41235 B = 440519.41280 C = 282907.82137 [MHz] - Nuclear repulsion = 9.148540745930601 - - Charge = 0 - Multiplicity = 1 - Electrons = 10 - Nalpha = 5 - Nbeta = 5 - - ==> Algorithm <== - - SCF Algorithm Type is DF. - DIIS enabled. - MOM disabled. - Fractional occupation disabled. - Guess Type is SAD. - Energy threshold = 1.00e-10 - Density threshold = 1.00e-10 - Integral threshold = 0.00e+00 - - ==> Primary Basis <== - - Basis Set: 6-31G* - Blend: 6-31G* - Number of shells: 10 - Number of basis function: 19 - Number of Cartesian functions: 19 - Spherical Harmonics?: false - Max angular momentum: 2 - - ==> DFT Potential <== - - => Composite Functional: B3LYP <= - - B3LYP Hyb-GGA Exchange-Correlation Functional - - P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) - - Deriv = 1 - GGA = TRUE - Meta = FALSE - - Exchange Hybrid = TRUE - MP2 Hybrid = FALSE - - => Exchange Functionals <= - - 0.0800 Slater exchange - 0.7200 Becke 88 - - => Exact (HF) Exchange <= - - 0.2000 HF - - => Correlation Functionals <= - - 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) - 0.8100 Lee, Yang & Parr - - => Molecular Quadrature <= - - Radial Scheme = TREUTLER - Pruning Scheme = NONE - Nuclear Scheme = TREUTLER - - BS radius alpha = 1 - Pruning alpha = 1 - Radial Points = 75 - Spherical Points = 302 - Total Points = 65917 - Total Blocks = 554 - Max Points = 254 - Max Functions = 19 - Weights Tolerance = 1.00E-15 - - => Loading Basis Set <= - - Name: (6-31G* AUX) - Role: JKFIT - Keyword: DF_BASIS_SCF - atoms 1, 3 entry H line 51 file /opt/psi/4/master/share/psi4/basis/cc-pvdz-jkfit.gbs - atoms 2 entry O line 221 file /opt/psi/4/master/share/psi4/basis/cc-pvdz-jkfit.gbs - - ==> Integral Setup <== - - DFHelper Memory: AOs need 0.001 GiB; user supplied 9.743 GiB. Using in-core AOs. - - ==> MemDFJK: Density-Fitted J/K Matrices <== - - J tasked: Yes - K tasked: Yes - wK tasked: No - OpenMP threads: 4 - Memory [MiB]: 9976 - Algorithm: Core - Schwarz Cutoff: 1E-12 - Mask sparsity (%): 0.0000 - Fitting Condition: 1E-10 - - => Auxiliary Basis Set <= - - Basis Set: (6-31G* AUX) - Blend: CC-PVDZ-JKFIT - Number of shells: 42 - Number of basis function: 131 - Number of Cartesian functions: 131 - Spherical Harmonics?: false - Max angular momentum: 3 - - Cached 100.0% of DFT collocation blocks in 0.036 [GiB]. - - Minimum eigenvalue in the overlap matrix is 2.2467000923E-02. - Reciprocal condition number of the overlap matrix is 4.8122374229E-03. - Using symmetric orthogonalization. - - ==> Pre-Iterations <== - - SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). - - ------------------------- - Irrep Nso Nmo - ------------------------- - A' 15 15 - A" 4 4 - ------------------------- - Total 19 19 - ------------------------- - - ==> Iterations <== - - Total Energy Delta E RMS |[F,P]| - - @DF-RKS iter SAD: -76.11231991925276 -7.61123e+01 0.00000e+00 - @DF-RKS iter 1: -76.26250608622706 -1.50186e-01 4.06655e-02 DIIS - @DF-RKS iter 2: -76.11036199661760 1.52144e-01 5.77461e-02 DIIS - @DF-RKS iter 3: -76.40879635173771 -2.98434e-01 6.26890e-04 DIIS - @DF-RKS iter 4: -76.40884137669319 -4.50250e-05 1.68259e-04 DIIS - @DF-RKS iter 5: -76.40884368193821 -2.30525e-06 3.13716e-05 DIIS - @DF-RKS iter 6: -76.40884376948451 -8.75463e-08 1.03186e-06 DIIS - @DF-RKS iter 7: -76.40884376959602 -1.11513e-10 7.14625e-08 DIIS - @DF-RKS iter 8: -76.40884376959656 -5.40012e-13 2.14184e-08 DIIS - @DF-RKS iter 9: -76.40884376959661 -5.68434e-14 2.43086e-09 DIIS - @DF-RKS iter 10: -76.40884376959664 -2.84217e-14 1.11152e-10 DIIS - @DF-RKS iter 11: -76.40884376959661 2.84217e-14 5.02505e-12 DIIS - Energy and wave function converged. - - - ==> Post-Iterations <== - - Orbital Energies [Eh] - --------------------- - - Doubly Occupied: - - 1Ap -19.137296 2Ap -1.001029 3Ap -0.518791 - 4Ap -0.373506 1App -0.291794 - - Virtual: - - 5Ap 0.064249 6Ap 0.150301 7Ap 0.773605 - 8Ap 0.868065 2App 0.890619 9Ap 0.896646 - 10Ap 1.067010 11Ap 1.195994 12Ap 1.726597 - 3App 1.745436 4App 1.778484 13Ap 2.288067 - 14Ap 2.587309 15Ap 3.554371 - - Final Occupation by Irrep: - Ap App - DOCC [ 4, 1 ] - - @DF-RKS Final Energy: -76.40884376959661 - - => Energetics <= - - Nuclear Repulsion Energy = 9.1485407459306014 - One-Electron Energy = -123.0426830122389958 - Two-Electron Energy = 45.0452323226047753 - DFT Exchange-Correlation Energy = -7.5599338258930109 - Empirical Dispersion Energy = 0.0000000000000000 - VV10 Nonlocal Energy = 0.0000000000000000 - Total Energy = -76.4088437695966292 - -Computation Completed - - -Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] - -Properties computed using the SCF density matrix - - Nuclear Dipole Moment: [e a0] - X: -0.0066 Y: -0.9947 Z: 0.0000 - - Electronic Dipole Moment: [e a0] - X: 0.0040 Y: 0.1686 Z: 0.0000 - - Dipole Moment: [e a0] - X: -0.0026 Y: -0.8261 Z: 0.0000 Total: 0.8261 - - Dipole Moment: [D] - X: -0.0066 Y: -2.0997 Z: 0.0000 Total: 2.0998 - - -*** tstop() called on n082 at Sat Oct 22 01:51:38 2022 -Module time: - user time = 3.01 seconds = 0.05 minutes - system time = 0.05 seconds = 0.00 minutes - total time = 1 seconds = 0.02 minutes -Total time: - user time = 3.01 seconds = 0.05 minutes - system time = 0.05 seconds = 0.00 minutes - total time = 1 seconds = 0.02 minutes -Giraffe The Energy is -76.408843769597 - - Psi4 stopped on: Saturday, 22 October 2022 01:51AM - Psi4 wall time for execution: 0:00:00.81 - -*** Psi4 exiting successfully. Buy a developer a beer! diff --git a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step2/DispsInit/5/timer.dat b/Example/1_H2O/psi4/CMA_0A/manual_submission/Step2/DispsInit/5/timer.dat deleted file mode 100644 index 57702dbc..00000000 --- a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step2/DispsInit/5/timer.dat +++ /dev/null @@ -1,76 +0,0 @@ - -Host: n082 - -Timers On : Sat Oct 22 01:51:36 2022 -Timers Off: Sat Oct 22 01:51:38 2022 - -Wall Time: 1.83 seconds - - Time (seconds) -Module User System Wall Calls -V: Grid : 0.100u 0.017s 0.017w 1 calls -DFH: sparsity prep : 0.100u 0.000s 0.015w 1 calls -DFH: initialize() : 0.350u 0.017s 0.056w 1 calls -DFH: AO Construction : 0.000u 0.000s 0.001w 1 calls -DFH: AO-Met. Contraction : 0.000u 0.000s 0.000w 1 calls -HF: Form core H : 0.033u 0.000s 0.004w 1 calls -HF: Form S/X : 0.000u 0.000s 0.000w 1 calls -HF: Guess : 1.117u 0.017s 0.170w 1 calls -SAD Guess : 1.067u 0.000s 0.160w 1 calls -HF: Form G : 2.067u 0.017s 0.306w 12 calls -RV: Form V : 1.983u 0.017s 0.295w 12 calls -Properties : 0.107p 6648 calls -Functional : 0.946p 6648 calls -V_xc : 0.116p 6648 calls -JK: D : 0.000u 0.000s 0.000w 12 calls -JK: USO2AO : 0.017u 0.000s 0.000w 12 calls -JK: JK : 0.017u 0.000s 0.001w 12 calls -DFH: compute_JK() : 0.017u 0.000s 0.001w 12 calls -DFH: Grabbing AOs : 0.000u 0.000s 0.000w 12 calls -DFH: compute_J : 0.000u 0.000s 0.000w 12 calls -DFH: compute_K : 0.017u 0.000s 0.000w 12 calls -JK: AO2USO : 0.000u 0.000s 0.000w 12 calls -HF: Form F : 0.000u 0.000s 0.000w 12 calls -HF: Form D : 0.000u 0.000s 0.000w 12 calls -HF: DIIS : 0.033u 0.000s 0.006w 11 calls -DIISManager::add_entry : 0.017u 0.000s 0.001w 11 calls -DIISManager::extrapolate : 0.000u 0.000s 0.001w 11 calls -bMatrix setup : 0.000u 0.000s 0.000w 11 calls -bMatrix pseudoinverse : 0.000u 0.000s 0.000w 11 calls -New vector : 0.000u 0.000s 0.000w 11 calls -HF: Form C : 0.000u 0.000s 0.001w 11 calls - --------------------------------------------------------------------------------------- -V: Grid : 0.100u 0.017s 0.017w 1 calls -DFH: sparsity prep : 0.100u 0.000s 0.015w 1 calls -DFH: initialize() : 0.350u 0.017s 0.056w 1 calls -| DFH: AO Construction : 0.000u 0.000s 0.001w 1 calls -| DFH: AO-Met. Contraction : 0.000u 0.000s 0.000w 1 calls -HF: Form core H : 0.033u 0.000s 0.004w 1 calls -HF: Form S/X : 0.000u 0.000s 0.000w 1 calls -HF: Guess : 1.117u 0.017s 0.170w 1 calls -| SAD Guess : 1.067u 0.000s 0.160w 1 calls -HF: Form G : 2.067u 0.017s 0.306w 12 calls -| RV: Form V : 1.983u 0.017s 0.295w 12 calls -| | Properties : 0.107p 6648 calls -| | Functional : 0.946p 6648 calls -| | V_xc : 0.116p 6648 calls -| JK: D : 0.000u 0.000s 0.000w 12 calls -| JK: USO2AO : 0.017u 0.000s 0.000w 12 calls -| JK: JK : 0.017u 0.000s 0.001w 12 calls -| | DFH: compute_JK() : 0.017u 0.000s 0.001w 12 calls -| | | DFH: Grabbing AOs : 0.000u 0.000s 0.000w 12 calls -| | | DFH: compute_J : 0.000u 0.000s 0.000w 12 calls -| | | DFH: compute_K : 0.017u 0.000s 0.000w 12 calls -| JK: AO2USO : 0.000u 0.000s 0.000w 12 calls -HF: Form F : 0.000u 0.000s 0.000w 12 calls -HF: Form D : 0.000u 0.000s 0.000w 12 calls -HF: DIIS : 0.033u 0.000s 0.006w 11 calls -| DIISManager::add_entry : 0.017u 0.000s 0.001w 11 calls -| DIISManager::extrapolate : 0.000u 0.000s 0.001w 11 calls -| | bMatrix setup : 0.000u 0.000s 0.000w 11 calls -| | bMatrix pseudoinverse : 0.000u 0.000s 0.000w 11 calls -| | New vector : 0.000u 0.000s 0.000w 11 calls -HF: Form C : 0.000u 0.000s 0.001w 11 calls - -************************************************************************************** diff --git a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step2/DispsInit/6/input.dat b/Example/1_H2O/psi4/CMA_0A/manual_submission/Step2/DispsInit/6/input.dat deleted file mode 100644 index 84b860a1..00000000 --- a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step2/DispsInit/6/input.dat +++ /dev/null @@ -1,24 +0,0 @@ -# o-Benzyne preliminary computations - -memory 14 gb - -molecule { - 0 1 - units bohr - H 0.0000000000 -1.4314233748 0.9923195010 - O 0.0000000000 -0.0000000000 -0.1182953820 - H 0.0000000000 1.4314233748 0.9923195010 -} - -set { - basis 6-31g* - reference rhf - e_convergence 10 - d_convergence 10 - r_convergence 8 - maxiter 300 - freeze_core True -} - -e, wfn = energy('b3lyp', return_wfn = True) -psi4.print_out('Giraffe The Energy is %.12f \n'%(e)) diff --git a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step2/DispsInit/6/output.dat b/Example/1_H2O/psi4/CMA_0A/manual_submission/Step2/DispsInit/6/output.dat deleted file mode 100644 index fc47c0c1..00000000 --- a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step2/DispsInit/6/output.dat +++ /dev/null @@ -1,326 +0,0 @@ - - ----------------------------------------------------------------------- - Psi4: An Open-Source Ab Initio Electronic Structure Package - Psi4 1.4a2.dev629 - - Git: Rev {master} 2938fc2 dirty - - - D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, - M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, - A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, - R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, - J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, - B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, - K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, - F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, - J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 - - Additional Code Authors - E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, - J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, - P. Verma, and M. H. Lechner - - Previous Authors, Complete List of Code Contributors, - and Citations for Specific Modules - https://github.com/psi4/psi4/blob/master/codemeta.json - https://github.com/psi4/psi4/graphs/contributors - http://psicode.org/psi4manual/master/introduction.html#citing-psifour - - ----------------------------------------------------------------------- - - - Psi4 started on: Saturday, 22 October 2022 01:51AM - - Process ID: 21224 - Host: n091 - PSIDATADIR: /opt/psi/4/master/share/psi4 - Memory: 500.0 MiB - Threads: 4 - - ==> Input File <== - --------------------------------------------------------------------------- -# o-Benzyne preliminary computations - -memory 14 gb - -molecule { - 0 1 - units bohr - H 0.0000000000 -1.4314233748 0.9923195010 - O 0.0000000000 -0.0000000000 -0.1182953820 - H 0.0000000000 1.4314233748 0.9923195010 -} - -set { - basis 6-31g* - reference rhf - e_convergence 10 - d_convergence 10 - r_convergence 8 - maxiter 300 - freeze_core True -} - -e, wfn = energy('b3lyp', return_wfn = True) -psi4.print_out('Giraffe The Energy is %.12f \n'%(e)) --------------------------------------------------------------------------- - - Memory set to 13.039 GiB by Python driver. - -Scratch directory: /tmp/794765.6.gen6.q/ - -*** tstart() called on n091 -*** at Sat Oct 22 01:51:36 2022 - - => Loading Basis Set <= - - Name: 6-31G* - Role: ORBITAL - Keyword: BASIS - atoms 1, 3 entry H line 44 file /opt/psi/4/master/share/psi4/basis/6-31gs.gbs - atoms 2 entry O line 145 file /opt/psi/4/master/share/psi4/basis/6-31gs.gbs - - - --------------------------------------------------------- - SCF - by Justin Turney, Rob Parrish, Andy Simmonett - and Daniel G. A. Smith - RKS Reference - 4 Threads, 13351 MiB Core - --------------------------------------------------------- - - ==> Geometry <== - - Molecular point group: c2v - Full point group: C2v - - Geometry (in Bohr), charge = 0, multiplicity = 1: - - Center X Y Z Mass - ------------ ----------------- ----------------- ----------------- ----------------- - H 0.000000000000 -1.431423374800 0.986320559097 1.007825032230 - O 0.000000000000 0.000000000000 -0.124294323903 15.994914619570 - H -0.000000000000 1.431423374800 0.986320559097 1.007825032230 - - Running in c2v symmetry. - - Rotational constants: A = 27.26450 B = 14.57615 C = 9.49821 [cm^-1] - Rotational constants: A = 817369.11267 B = 436982.03951 C = 284749.30745 [MHz] - Nuclear repulsion = 9.180542864156005 - - Charge = 0 - Multiplicity = 1 - Electrons = 10 - Nalpha = 5 - Nbeta = 5 - - ==> Algorithm <== - - SCF Algorithm Type is DF. - DIIS enabled. - MOM disabled. - Fractional occupation disabled. - Guess Type is SAD. - Energy threshold = 1.00e-10 - Density threshold = 1.00e-10 - Integral threshold = 0.00e+00 - - ==> Primary Basis <== - - Basis Set: 6-31G* - Blend: 6-31G* - Number of shells: 10 - Number of basis function: 19 - Number of Cartesian functions: 19 - Spherical Harmonics?: false - Max angular momentum: 2 - - ==> DFT Potential <== - - => Composite Functional: B3LYP <= - - B3LYP Hyb-GGA Exchange-Correlation Functional - - P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) - - Deriv = 1 - GGA = TRUE - Meta = FALSE - - Exchange Hybrid = TRUE - MP2 Hybrid = FALSE - - => Exchange Functionals <= - - 0.0800 Slater exchange - 0.7200 Becke 88 - - => Exact (HF) Exchange <= - - 0.2000 HF - - => Correlation Functionals <= - - 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) - 0.8100 Lee, Yang & Parr - - => Molecular Quadrature <= - - Radial Scheme = TREUTLER - Pruning Scheme = NONE - Nuclear Scheme = TREUTLER - - BS radius alpha = 1 - Pruning alpha = 1 - Radial Points = 75 - Spherical Points = 302 - Total Points = 65914 - Total Blocks = 548 - Max Points = 253 - Max Functions = 19 - Weights Tolerance = 1.00E-15 - - => Loading Basis Set <= - - Name: (6-31G* AUX) - Role: JKFIT - Keyword: DF_BASIS_SCF - atoms 1, 3 entry H line 51 file /opt/psi/4/master/share/psi4/basis/cc-pvdz-jkfit.gbs - atoms 2 entry O line 221 file /opt/psi/4/master/share/psi4/basis/cc-pvdz-jkfit.gbs - - ==> Integral Setup <== - - DFHelper Memory: AOs need 0.001 GiB; user supplied 9.743 GiB. Using in-core AOs. - - ==> MemDFJK: Density-Fitted J/K Matrices <== - - J tasked: Yes - K tasked: Yes - wK tasked: No - OpenMP threads: 4 - Memory [MiB]: 9976 - Algorithm: Core - Schwarz Cutoff: 1E-12 - Mask sparsity (%): 0.0000 - Fitting Condition: 1E-10 - - => Auxiliary Basis Set <= - - Basis Set: (6-31G* AUX) - Blend: CC-PVDZ-JKFIT - Number of shells: 42 - Number of basis function: 131 - Number of Cartesian functions: 131 - Spherical Harmonics?: false - Max angular momentum: 3 - - Cached 100.0% of DFT collocation blocks in 0.036 [GiB]. - - Minimum eigenvalue in the overlap matrix is 2.1551764331E-02. - Reciprocal condition number of the overlap matrix is 5.0432981088E-03. - Using symmetric orthogonalization. - - ==> Pre-Iterations <== - - SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). - - ------------------------- - Irrep Nso Nmo - ------------------------- - A1 10 10 - A2 1 1 - B1 3 3 - B2 5 5 - ------------------------- - Total 19 19 - ------------------------- - - ==> Iterations <== - - Total Energy Delta E RMS |[F,P]| - - @DF-RKS iter SAD: -76.11476080476172 -7.61148e+01 0.00000e+00 - @DF-RKS iter 1: -76.26228878452667 -1.47528e-01 5.44341e-02 DIIS - @DF-RKS iter 2: -76.11330547588206 1.48983e-01 7.68912e-02 DIIS - @DF-RKS iter 3: -76.40872421770035 -2.95419e-01 8.31296e-04 DIIS - @DF-RKS iter 4: -76.40876804112590 -4.38234e-05 2.23470e-04 DIIS - @DF-RKS iter 5: -76.40877032216407 -2.28104e-06 4.11564e-05 DIIS - @DF-RKS iter 6: -76.40877040613229 -8.39682e-08 1.29439e-06 DIIS - @DF-RKS iter 7: -76.40877040623199 -9.97034e-11 5.89891e-08 DIIS - @DF-RKS iter 8: -76.40877040623236 -3.69482e-13 8.07773e-09 DIIS - @DF-RKS iter 9: -76.40877040623235 1.42109e-14 4.54419e-10 DIIS - @DF-RKS iter 10: -76.40877040623232 2.84217e-14 1.07224e-11 DIIS - Energy and wave function converged. - - - ==> Post-Iterations <== - - Orbital Energies [Eh] - --------------------- - - Doubly Occupied: - - 1A1 -19.136060 2A1 -1.001581 1B2 -0.522164 - 3A1 -0.371382 1B1 -0.291669 - - Virtual: - - 4A1 0.065455 2B2 0.151866 3B2 0.779737 - 5A1 0.868669 2B1 0.890877 6A1 0.895734 - 4B2 1.068917 7A1 1.192411 8A1 1.729239 - 1A2 1.743729 3B1 1.779301 9A1 2.292844 - 5B2 2.595413 10A1 3.558343 - - Final Occupation by Irrep: - A1 A2 B1 B2 - DOCC [ 3, 0, 1, 1 ] - - @DF-RKS Final Energy: -76.40877040623232 - - => Energetics <= - - Nuclear Repulsion Energy = 9.1805428641560045 - One-Electron Energy = -123.1037593790868812 - Two-Electron Energy = 45.0771579810627969 - DFT Exchange-Correlation Energy = -7.5627118723642486 - Empirical Dispersion Energy = 0.0000000000000000 - VV10 Nonlocal Energy = 0.0000000000000000 - Total Energy = -76.4087704062323212 - -Computation Completed - - -Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] - -Properties computed using the SCF density matrix - - Nuclear Dipole Moment: [e a0] - X: 0.0000 Y: 0.0000 Z: 0.9783 - - Electronic Dipole Moment: [e a0] - X: 0.0000 Y: 0.0000 Z: -0.1596 - - Dipole Moment: [e a0] - X: 0.0000 Y: 0.0000 Z: 0.8187 Total: 0.8187 - - Dipole Moment: [D] - X: 0.0000 Y: 0.0000 Z: 2.0808 Total: 2.0808 - - -*** tstop() called on n091 at Sat Oct 22 01:51:37 2022 -Module time: - user time = 3.29 seconds = 0.05 minutes - system time = 0.03 seconds = 0.00 minutes - total time = 1 seconds = 0.02 minutes -Total time: - user time = 3.29 seconds = 0.05 minutes - system time = 0.03 seconds = 0.00 minutes - total time = 1 seconds = 0.02 minutes -Giraffe The Energy is -76.408770406232 - - Psi4 stopped on: Saturday, 22 October 2022 01:51AM - Psi4 wall time for execution: 0:00:00.91 - -*** Psi4 exiting successfully. Buy a developer a beer! diff --git a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step2/DispsInit/6/timer.dat b/Example/1_H2O/psi4/CMA_0A/manual_submission/Step2/DispsInit/6/timer.dat deleted file mode 100644 index 69777dda..00000000 --- a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step2/DispsInit/6/timer.dat +++ /dev/null @@ -1,76 +0,0 @@ - -Host: n091 - -Timers On : Sat Oct 22 01:51:36 2022 -Timers Off: Sat Oct 22 01:51:37 2022 - -Wall Time: 1.75 seconds - - Time (seconds) -Module User System Wall Calls -V: Grid : 0.133u 0.000s 0.021w 1 calls -DFH: sparsity prep : 0.117u 0.000s 0.017w 1 calls -DFH: initialize() : 0.300u 0.000s 0.063w 1 calls -DFH: AO Construction : 0.000u 0.000s 0.001w 1 calls -DFH: AO-Met. Contraction : 0.000u 0.000s 0.000w 1 calls -HF: Form core H : 0.033u 0.000s 0.004w 1 calls -HF: Form S/X : 0.000u 0.000s 0.000w 1 calls -HF: Guess : 1.150u 0.017s 0.174w 1 calls -SAD Guess : 1.083u 0.017s 0.164w 1 calls -HF: Form G : 2.217u 0.000s 0.333w 11 calls -RV: Form V : 2.150u 0.000s 0.322w 11 calls -Properties : 0.127p 6028 calls -Functional : 1.014p 6028 calls -V_xc : 0.132p 6028 calls -JK: D : 0.000u 0.000s 0.000w 11 calls -JK: USO2AO : 0.000u 0.000s 0.000w 11 calls -JK: JK : 0.000u 0.000s 0.001w 11 calls -DFH: compute_JK() : 0.000u 0.000s 0.001w 11 calls -DFH: Grabbing AOs : 0.000u 0.000s 0.000w 11 calls -DFH: compute_J : 0.000u 0.000s 0.000w 11 calls -DFH: compute_K : 0.000u 0.000s 0.000w 11 calls -JK: AO2USO : 0.000u 0.000s 0.000w 11 calls -HF: Form F : 0.000u 0.000s 0.000w 11 calls -HF: Form D : 0.000u 0.000s 0.000w 11 calls -HF: DIIS : 0.033u 0.000s 0.006w 10 calls -DIISManager::add_entry : 0.017u 0.000s 0.001w 10 calls -DIISManager::extrapolate : 0.000u 0.000s 0.001w 10 calls -bMatrix setup : 0.000u 0.000s 0.000w 10 calls -bMatrix pseudoinverse : 0.000u 0.000s 0.000w 10 calls -New vector : 0.000u 0.000s 0.000w 10 calls -HF: Form C : 0.000u 0.000s 0.000w 10 calls - --------------------------------------------------------------------------------------- -V: Grid : 0.133u 0.000s 0.021w 1 calls -DFH: sparsity prep : 0.117u 0.000s 0.017w 1 calls -DFH: initialize() : 0.300u 0.000s 0.063w 1 calls -| DFH: AO Construction : 0.000u 0.000s 0.001w 1 calls -| DFH: AO-Met. Contraction : 0.000u 0.000s 0.000w 1 calls -HF: Form core H : 0.033u 0.000s 0.004w 1 calls -HF: Form S/X : 0.000u 0.000s 0.000w 1 calls -HF: Guess : 1.150u 0.017s 0.174w 1 calls -| SAD Guess : 1.083u 0.017s 0.164w 1 calls -HF: Form G : 2.217u 0.000s 0.333w 11 calls -| RV: Form V : 2.150u 0.000s 0.322w 11 calls -| | Properties : 0.127p 6028 calls -| | Functional : 1.014p 6028 calls -| | V_xc : 0.132p 6028 calls -| JK: D : 0.000u 0.000s 0.000w 11 calls -| JK: USO2AO : 0.000u 0.000s 0.000w 11 calls -| JK: JK : 0.000u 0.000s 0.001w 11 calls -| | DFH: compute_JK() : 0.000u 0.000s 0.001w 11 calls -| | | DFH: Grabbing AOs : 0.000u 0.000s 0.000w 11 calls -| | | DFH: compute_J : 0.000u 0.000s 0.000w 11 calls -| | | DFH: compute_K : 0.000u 0.000s 0.000w 11 calls -| JK: AO2USO : 0.000u 0.000s 0.000w 11 calls -HF: Form F : 0.000u 0.000s 0.000w 11 calls -HF: Form D : 0.000u 0.000s 0.000w 11 calls -HF: DIIS : 0.033u 0.000s 0.006w 10 calls -| DIISManager::add_entry : 0.017u 0.000s 0.001w 10 calls -| DIISManager::extrapolate : 0.000u 0.000s 0.001w 10 calls -| | bMatrix setup : 0.000u 0.000s 0.000w 10 calls -| | bMatrix pseudoinverse : 0.000u 0.000s 0.000w 10 calls -| | New vector : 0.000u 0.000s 0.000w 10 calls -HF: Form C : 0.000u 0.000s 0.000w 10 calls - -************************************************************************************** diff --git a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step2/DispsInit/7/input.dat b/Example/1_H2O/psi4/CMA_0A/manual_submission/Step2/DispsInit/7/input.dat deleted file mode 100644 index 16483a96..00000000 --- a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step2/DispsInit/7/input.dat +++ /dev/null @@ -1,24 +0,0 @@ -# o-Benzyne preliminary computations - -memory 14 gb - -molecule { - 0 1 - units bohr - H -0.0000000000 -1.4177461021 0.9995150687 - O 0.0000000000 0.0000000000 -0.1326865174 - H 0.0000000000 1.4177461021 0.9995150687 -} - -set { - basis 6-31g* - reference rhf - e_convergence 10 - d_convergence 10 - r_convergence 8 - maxiter 300 - freeze_core True -} - -e, wfn = energy('b3lyp', return_wfn = True) -psi4.print_out('Giraffe The Energy is %.12f \n'%(e)) diff --git a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step2/DispsInit/7/output.dat b/Example/1_H2O/psi4/CMA_0A/manual_submission/Step2/DispsInit/7/output.dat deleted file mode 100644 index 1125dc7d..00000000 --- a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step2/DispsInit/7/output.dat +++ /dev/null @@ -1,326 +0,0 @@ - - ----------------------------------------------------------------------- - Psi4: An Open-Source Ab Initio Electronic Structure Package - Psi4 1.4a2.dev629 - - Git: Rev {master} 2938fc2 dirty - - - D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, - M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, - A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, - R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, - J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, - B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, - K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, - F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, - J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 - - Additional Code Authors - E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, - J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, - P. Verma, and M. H. Lechner - - Previous Authors, Complete List of Code Contributors, - and Citations for Specific Modules - https://github.com/psi4/psi4/blob/master/codemeta.json - https://github.com/psi4/psi4/graphs/contributors - http://psicode.org/psi4manual/master/introduction.html#citing-psifour - - ----------------------------------------------------------------------- - - - Psi4 started on: Saturday, 22 October 2022 01:51AM - - Process ID: 27321 - Host: n082 - PSIDATADIR: /opt/psi/4/master/share/psi4 - Memory: 500.0 MiB - Threads: 4 - - ==> Input File <== - --------------------------------------------------------------------------- -# o-Benzyne preliminary computations - -memory 14 gb - -molecule { - 0 1 - units bohr - H -0.0000000000 -1.4177461021 0.9995150687 - O 0.0000000000 0.0000000000 -0.1326865174 - H 0.0000000000 1.4177461021 0.9995150687 -} - -set { - basis 6-31g* - reference rhf - e_convergence 10 - d_convergence 10 - r_convergence 8 - maxiter 300 - freeze_core True -} - -e, wfn = energy('b3lyp', return_wfn = True) -psi4.print_out('Giraffe The Energy is %.12f \n'%(e)) --------------------------------------------------------------------------- - - Memory set to 13.039 GiB by Python driver. - -Scratch directory: /tmp/794765.7.gen6.q/ - -*** tstart() called on n082 -*** at Sat Oct 22 01:51:52 2022 - - => Loading Basis Set <= - - Name: 6-31G* - Role: ORBITAL - Keyword: BASIS - atoms 1, 3 entry H line 44 file /opt/psi/4/master/share/psi4/basis/6-31gs.gbs - atoms 2 entry O line 145 file /opt/psi/4/master/share/psi4/basis/6-31gs.gbs - - - --------------------------------------------------------- - SCF - by Justin Turney, Rob Parrish, Andy Simmonett - and Daniel G. A. Smith - RKS Reference - 4 Threads, 13351 MiB Core - --------------------------------------------------------- - - ==> Geometry <== - - Molecular point group: c2v - Full point group: C2v - - Geometry (in Bohr), charge = 0, multiplicity = 1: - - Center X Y Z Mass - ------------ ----------------- ----------------- ----------------- ----------------- - H 0.000000000000 -1.417746102100 1.005491389055 1.007825032230 - O 0.000000000000 0.000000000000 -0.126710197045 15.994914619570 - H -0.000000000000 1.417746102100 1.005491389055 1.007825032230 - - Running in c2v symmetry. - - Rotational constants: A = 26.23475 B = 14.85875 C = 9.48606 [cm^-1] - Rotational constants: A = 786498.10830 B = 445454.01035 C = 284385.02696 [MHz] - Nuclear repulsion = 9.171232819072490 - - Charge = 0 - Multiplicity = 1 - Electrons = 10 - Nalpha = 5 - Nbeta = 5 - - ==> Algorithm <== - - SCF Algorithm Type is DF. - DIIS enabled. - MOM disabled. - Fractional occupation disabled. - Guess Type is SAD. - Energy threshold = 1.00e-10 - Density threshold = 1.00e-10 - Integral threshold = 0.00e+00 - - ==> Primary Basis <== - - Basis Set: 6-31G* - Blend: 6-31G* - Number of shells: 10 - Number of basis function: 19 - Number of Cartesian functions: 19 - Spherical Harmonics?: false - Max angular momentum: 2 - - ==> DFT Potential <== - - => Composite Functional: B3LYP <= - - B3LYP Hyb-GGA Exchange-Correlation Functional - - P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) - - Deriv = 1 - GGA = TRUE - Meta = FALSE - - Exchange Hybrid = TRUE - MP2 Hybrid = FALSE - - => Exchange Functionals <= - - 0.0800 Slater exchange - 0.7200 Becke 88 - - => Exact (HF) Exchange <= - - 0.2000 HF - - => Correlation Functionals <= - - 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) - 0.8100 Lee, Yang & Parr - - => Molecular Quadrature <= - - Radial Scheme = TREUTLER - Pruning Scheme = NONE - Nuclear Scheme = TREUTLER - - BS radius alpha = 1 - Pruning alpha = 1 - Radial Points = 75 - Spherical Points = 302 - Total Points = 65914 - Total Blocks = 550 - Max Points = 254 - Max Functions = 19 - Weights Tolerance = 1.00E-15 - - => Loading Basis Set <= - - Name: (6-31G* AUX) - Role: JKFIT - Keyword: DF_BASIS_SCF - atoms 1, 3 entry H line 51 file /opt/psi/4/master/share/psi4/basis/cc-pvdz-jkfit.gbs - atoms 2 entry O line 221 file /opt/psi/4/master/share/psi4/basis/cc-pvdz-jkfit.gbs - - ==> Integral Setup <== - - DFHelper Memory: AOs need 0.001 GiB; user supplied 9.743 GiB. Using in-core AOs. - - ==> MemDFJK: Density-Fitted J/K Matrices <== - - J tasked: Yes - K tasked: Yes - wK tasked: No - OpenMP threads: 4 - Memory [MiB]: 9976 - Algorithm: Core - Schwarz Cutoff: 1E-12 - Mask sparsity (%): 0.0000 - Fitting Condition: 1E-10 - - => Auxiliary Basis Set <= - - Basis Set: (6-31G* AUX) - Blend: CC-PVDZ-JKFIT - Number of shells: 42 - Number of basis function: 131 - Number of Cartesian functions: 131 - Spherical Harmonics?: false - Max angular momentum: 3 - - Cached 100.0% of DFT collocation blocks in 0.036 [GiB]. - - Minimum eigenvalue in the overlap matrix is 2.1588011263E-02. - Reciprocal condition number of the overlap matrix is 5.0557129724E-03. - Using symmetric orthogonalization. - - ==> Pre-Iterations <== - - SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). - - ------------------------- - Irrep Nso Nmo - ------------------------- - A1 10 10 - A2 1 1 - B1 3 3 - B2 5 5 - ------------------------- - Total 19 19 - ------------------------- - - ==> Iterations <== - - Total Energy Delta E RMS |[F,P]| - - @DF-RKS iter SAD: -76.11456888051327 -7.61146e+01 0.00000e+00 - @DF-RKS iter 1: -76.26238113246367 -1.47812e-01 5.43722e-02 DIIS - @DF-RKS iter 2: -76.11141480373776 1.50966e-01 7.70583e-02 DIIS - @DF-RKS iter 3: -76.40873537467242 -2.97321e-01 8.26128e-04 DIIS - @DF-RKS iter 4: -76.40877923626768 -4.38616e-05 2.22428e-04 DIIS - @DF-RKS iter 5: -76.40878149009906 -2.25383e-06 4.15550e-05 DIIS - @DF-RKS iter 6: -76.40878157605582 -8.59568e-08 1.36694e-06 DIIS - @DF-RKS iter 7: -76.40878157616510 -1.09281e-10 6.28466e-08 DIIS - @DF-RKS iter 8: -76.40878157616547 -3.69482e-13 8.24785e-09 DIIS - @DF-RKS iter 9: -76.40878157616547 0.00000e+00 4.59942e-10 DIIS - @DF-RKS iter 10: -76.40878157616547 0.00000e+00 1.10924e-11 DIIS - Energy and wave function converged. - - - ==> Post-Iterations <== - - Orbital Energies [Eh] - --------------------- - - Doubly Occupied: - - 1A1 -19.137138 2A1 -1.002437 1B2 -0.518858 - 3A1 -0.374599 1B1 -0.292114 - - Virtual: - - 4A1 0.064804 2B2 0.150995 3B2 0.772997 - 5A1 0.870814 2B1 0.890494 6A1 0.898006 - 4B2 1.067174 7A1 1.198021 8A1 1.724710 - 1A2 1.745291 3B1 1.777571 9A1 2.290964 - 5B2 2.590211 10A1 3.554677 - - Final Occupation by Irrep: - A1 A2 B1 B2 - DOCC [ 3, 0, 1, 1 ] - - @DF-RKS Final Energy: -76.40878157616547 - - => Energetics <= - - Nuclear Repulsion Energy = 9.1712328190724897 - One-Electron Energy = -123.0813130954868768 - Two-Electron Energy = 45.0629315021896204 - DFT Exchange-Correlation Energy = -7.5616328019406867 - Empirical Dispersion Energy = 0.0000000000000000 - VV10 Nonlocal Energy = 0.0000000000000000 - Total Energy = -76.4087815761654525 - -Computation Completed - - -Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] - -Properties computed using the SCF density matrix - - Nuclear Dipole Moment: [e a0] - X: 0.0000 Y: 0.0000 Z: 0.9973 - - Electronic Dipole Moment: [e a0] - X: 0.0000 Y: 0.0000 Z: -0.1688 - - Dipole Moment: [e a0] - X: 0.0000 Y: 0.0000 Z: 0.8285 Total: 0.8285 - - Dipole Moment: [D] - X: 0.0000 Y: 0.0000 Z: 2.1059 Total: 2.1059 - - -*** tstop() called on n082 at Sat Oct 22 01:51:53 2022 -Module time: - user time = 2.96 seconds = 0.05 minutes - system time = 0.04 seconds = 0.00 minutes - total time = 1 seconds = 0.02 minutes -Total time: - user time = 2.96 seconds = 0.05 minutes - system time = 0.04 seconds = 0.00 minutes - total time = 1 seconds = 0.02 minutes -Giraffe The Energy is -76.408781576165 - - Psi4 stopped on: Saturday, 22 October 2022 01:51AM - Psi4 wall time for execution: 0:00:00.85 - -*** Psi4 exiting successfully. Buy a developer a beer! diff --git a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step2/DispsInit/7/timer.dat b/Example/1_H2O/psi4/CMA_0A/manual_submission/Step2/DispsInit/7/timer.dat deleted file mode 100644 index e0604bea..00000000 --- a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step2/DispsInit/7/timer.dat +++ /dev/null @@ -1,76 +0,0 @@ - -Host: n082 - -Timers On : Sat Oct 22 01:51:51 2022 -Timers Off: Sat Oct 22 01:51:53 2022 - -Wall Time: 1.82 seconds - - Time (seconds) -Module User System Wall Calls -V: Grid : 0.117u 0.017s 0.017w 1 calls -DFH: sparsity prep : 0.100u 0.000s 0.015w 1 calls -DFH: initialize() : 0.350u 0.017s 0.056w 1 calls -DFH: AO Construction : 0.000u 0.000s 0.001w 1 calls -DFH: AO-Met. Contraction : 0.000u 0.000s 0.000w 1 calls -HF: Form core H : 0.017u 0.000s 0.004w 1 calls -HF: Form S/X : 0.000u 0.000s 0.000w 1 calls -HF: Guess : 1.117u 0.017s 0.170w 1 calls -SAD Guess : 1.050u 0.017s 0.160w 1 calls -HF: Form G : 1.883u 0.000s 0.281w 11 calls -RV: Form V : 1.783u 0.000s 0.270w 11 calls -Properties : 0.098p 6050 calls -Functional : 0.864p 6050 calls -V_xc : 0.107p 6050 calls -JK: D : 0.000u 0.000s 0.000w 11 calls -JK: USO2AO : 0.000u 0.000s 0.000w 11 calls -JK: JK : 0.000u 0.000s 0.001w 11 calls -DFH: compute_JK() : 0.000u 0.000s 0.001w 11 calls -DFH: Grabbing AOs : 0.000u 0.000s 0.000w 11 calls -DFH: compute_J : 0.000u 0.000s 0.000w 11 calls -DFH: compute_K : 0.000u 0.000s 0.000w 11 calls -JK: AO2USO : 0.000u 0.000s 0.000w 11 calls -HF: Form F : 0.000u 0.000s 0.000w 11 calls -HF: Form D : 0.000u 0.000s 0.000w 11 calls -HF: DIIS : 0.050u 0.000s 0.006w 10 calls -DIISManager::add_entry : 0.017u 0.000s 0.002w 10 calls -DIISManager::extrapolate : 0.000u 0.000s 0.001w 10 calls -bMatrix setup : 0.000u 0.000s 0.000w 10 calls -bMatrix pseudoinverse : 0.000u 0.000s 0.000w 10 calls -New vector : 0.000u 0.000s 0.000w 10 calls -HF: Form C : 0.000u 0.000s 0.000w 10 calls - --------------------------------------------------------------------------------------- -V: Grid : 0.117u 0.017s 0.017w 1 calls -DFH: sparsity prep : 0.100u 0.000s 0.015w 1 calls -DFH: initialize() : 0.350u 0.017s 0.056w 1 calls -| DFH: AO Construction : 0.000u 0.000s 0.001w 1 calls -| DFH: AO-Met. Contraction : 0.000u 0.000s 0.000w 1 calls -HF: Form core H : 0.017u 0.000s 0.004w 1 calls -HF: Form S/X : 0.000u 0.000s 0.000w 1 calls -HF: Guess : 1.117u 0.017s 0.170w 1 calls -| SAD Guess : 1.050u 0.017s 0.160w 1 calls -HF: Form G : 1.883u 0.000s 0.281w 11 calls -| RV: Form V : 1.783u 0.000s 0.270w 11 calls -| | Properties : 0.098p 6050 calls -| | Functional : 0.864p 6050 calls -| | V_xc : 0.107p 6050 calls -| JK: D : 0.000u 0.000s 0.000w 11 calls -| JK: USO2AO : 0.000u 0.000s 0.000w 11 calls -| JK: JK : 0.000u 0.000s 0.001w 11 calls -| | DFH: compute_JK() : 0.000u 0.000s 0.001w 11 calls -| | | DFH: Grabbing AOs : 0.000u 0.000s 0.000w 11 calls -| | | DFH: compute_J : 0.000u 0.000s 0.000w 11 calls -| | | DFH: compute_K : 0.000u 0.000s 0.000w 11 calls -| JK: AO2USO : 0.000u 0.000s 0.000w 11 calls -HF: Form F : 0.000u 0.000s 0.000w 11 calls -HF: Form D : 0.000u 0.000s 0.000w 11 calls -HF: DIIS : 0.050u 0.000s 0.006w 10 calls -| DIISManager::add_entry : 0.017u 0.000s 0.002w 10 calls -| DIISManager::extrapolate : 0.000u 0.000s 0.001w 10 calls -| | bMatrix setup : 0.000u 0.000s 0.000w 10 calls -| | bMatrix pseudoinverse : 0.000u 0.000s 0.000w 10 calls -| | New vector : 0.000u 0.000s 0.000w 10 calls -HF: Form C : 0.000u 0.000s 0.000w 10 calls - -************************************************************************************** diff --git a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step2/DispsInit/8/input.dat b/Example/1_H2O/psi4/CMA_0A/manual_submission/Step2/DispsInit/8/input.dat deleted file mode 100644 index ae97690e..00000000 --- a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step2/DispsInit/8/input.dat +++ /dev/null @@ -1,24 +0,0 @@ -# o-Benzyne preliminary computations - -memory 14 gb - -molecule { - 0 1 - units bohr - H -0.0000000000 -1.4271169322 0.9978774440 - O 0.0000000000 0.0049723254 -0.1254971809 - H 0.0000000000 1.4221446069 0.9939633569 -} - -set { - basis 6-31g* - reference rhf - e_convergence 10 - d_convergence 10 - r_convergence 8 - maxiter 300 - freeze_core True -} - -e, wfn = energy('b3lyp', return_wfn = True) -psi4.print_out('Giraffe The Energy is %.12f \n'%(e)) diff --git a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step2/DispsInit/8/output.dat b/Example/1_H2O/psi4/CMA_0A/manual_submission/Step2/DispsInit/8/output.dat deleted file mode 100644 index f72891c8..00000000 --- a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step2/DispsInit/8/output.dat +++ /dev/null @@ -1,325 +0,0 @@ - - ----------------------------------------------------------------------- - Psi4: An Open-Source Ab Initio Electronic Structure Package - Psi4 1.4a2.dev629 - - Git: Rev {master} 2938fc2 dirty - - - D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, - M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, - A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, - R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, - J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, - B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, - K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, - F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, - J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 - - Additional Code Authors - E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, - J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, - P. Verma, and M. H. Lechner - - Previous Authors, Complete List of Code Contributors, - and Citations for Specific Modules - https://github.com/psi4/psi4/blob/master/codemeta.json - https://github.com/psi4/psi4/graphs/contributors - http://psicode.org/psi4manual/master/introduction.html#citing-psifour - - ----------------------------------------------------------------------- - - - Psi4 started on: Saturday, 22 October 2022 01:51AM - - Process ID: 21315 - Host: n091 - PSIDATADIR: /opt/psi/4/master/share/psi4 - Memory: 500.0 MiB - Threads: 4 - - ==> Input File <== - --------------------------------------------------------------------------- -# o-Benzyne preliminary computations - -memory 14 gb - -molecule { - 0 1 - units bohr - H -0.0000000000 -1.4271169322 0.9978774440 - O 0.0000000000 0.0049723254 -0.1254971809 - H 0.0000000000 1.4221446069 0.9939633569 -} - -set { - basis 6-31g* - reference rhf - e_convergence 10 - d_convergence 10 - r_convergence 8 - maxiter 300 - freeze_core True -} - -e, wfn = energy('b3lyp', return_wfn = True) -psi4.print_out('Giraffe The Energy is %.12f \n'%(e)) --------------------------------------------------------------------------- - - Memory set to 13.039 GiB by Python driver. - -Scratch directory: /tmp/794765.8.gen6.q/ - -*** tstart() called on n091 -*** at Sat Oct 22 01:51:51 2022 - - => Loading Basis Set <= - - Name: 6-31G* - Role: ORBITAL - Keyword: BASIS - atoms 1, 3 entry H line 44 file /opt/psi/4/master/share/psi4/basis/6-31gs.gbs - atoms 2 entry O line 145 file /opt/psi/4/master/share/psi4/basis/6-31gs.gbs - - - --------------------------------------------------------- - SCF - by Justin Turney, Rob Parrish, Andy Simmonett - and Daniel G. A. Smith - RKS Reference - 4 Threads, 13351 MiB Core - --------------------------------------------------------- - - ==> Geometry <== - - Molecular point group: cs - Full point group: Cs - - Geometry (in Bohr), charge = 0, multiplicity = 1: - - Center X Y Z Mass - ------------ ----------------- ----------------- ----------------- ----------------- - H 1.431254541855 -0.997871318380 0.000000000000 1.007825032230 - O -0.000834715745 0.125503306520 0.000000000000 15.994914619570 - H -1.418006997245 -0.993957231280 0.000000000000 1.007825032230 - - Running in cs symmetry. - - Rotational constants: A = 26.74439 B = 14.71429 C = 9.49198 [cm^-1] - Rotational constants: A = 801776.73276 B = 441123.42706 C = 284562.27743 [MHz] - Nuclear repulsion = 9.175997752373910 - - Charge = 0 - Multiplicity = 1 - Electrons = 10 - Nalpha = 5 - Nbeta = 5 - - ==> Algorithm <== - - SCF Algorithm Type is DF. - DIIS enabled. - MOM disabled. - Fractional occupation disabled. - Guess Type is SAD. - Energy threshold = 1.00e-10 - Density threshold = 1.00e-10 - Integral threshold = 0.00e+00 - - ==> Primary Basis <== - - Basis Set: 6-31G* - Blend: 6-31G* - Number of shells: 10 - Number of basis function: 19 - Number of Cartesian functions: 19 - Spherical Harmonics?: false - Max angular momentum: 2 - - ==> DFT Potential <== - - => Composite Functional: B3LYP <= - - B3LYP Hyb-GGA Exchange-Correlation Functional - - P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) - - Deriv = 1 - GGA = TRUE - Meta = FALSE - - Exchange Hybrid = TRUE - MP2 Hybrid = FALSE - - => Exchange Functionals <= - - 0.0800 Slater exchange - 0.7200 Becke 88 - - => Exact (HF) Exchange <= - - 0.2000 HF - - => Correlation Functionals <= - - 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) - 0.8100 Lee, Yang & Parr - - => Molecular Quadrature <= - - Radial Scheme = TREUTLER - Pruning Scheme = NONE - Nuclear Scheme = TREUTLER - - BS radius alpha = 1 - Pruning alpha = 1 - Radial Points = 75 - Spherical Points = 302 - Total Points = 65911 - Total Blocks = 559 - Max Points = 256 - Max Functions = 19 - Weights Tolerance = 1.00E-15 - - => Loading Basis Set <= - - Name: (6-31G* AUX) - Role: JKFIT - Keyword: DF_BASIS_SCF - atoms 1, 3 entry H line 51 file /opt/psi/4/master/share/psi4/basis/cc-pvdz-jkfit.gbs - atoms 2 entry O line 221 file /opt/psi/4/master/share/psi4/basis/cc-pvdz-jkfit.gbs - - ==> Integral Setup <== - - DFHelper Memory: AOs need 0.001 GiB; user supplied 9.743 GiB. Using in-core AOs. - - ==> MemDFJK: Density-Fitted J/K Matrices <== - - J tasked: Yes - K tasked: Yes - wK tasked: No - OpenMP threads: 4 - Memory [MiB]: 9976 - Algorithm: Core - Schwarz Cutoff: 1E-12 - Mask sparsity (%): 0.0000 - Fitting Condition: 1E-10 - - => Auxiliary Basis Set <= - - Basis Set: (6-31G* AUX) - Blend: CC-PVDZ-JKFIT - Number of shells: 42 - Number of basis function: 131 - Number of Cartesian functions: 131 - Spherical Harmonics?: false - Max angular momentum: 3 - - Cached 100.0% of DFT collocation blocks in 0.036 [GiB]. - - Minimum eigenvalue in the overlap matrix is 2.2359181513E-02. - Reciprocal condition number of the overlap matrix is 4.7834025840E-03. - Using symmetric orthogonalization. - - ==> Pre-Iterations <== - - SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). - - ------------------------- - Irrep Nso Nmo - ------------------------- - A' 15 15 - A" 4 4 - ------------------------- - Total 19 19 - ------------------------- - - ==> Iterations <== - - Total Energy Delta E RMS |[F,P]| - - @DF-RKS iter SAD: -76.11464463418602 -7.61146e+01 0.00000e+00 - @DF-RKS iter 1: -76.26231386414143 -1.47669e-01 4.07188e-02 DIIS - @DF-RKS iter 2: -76.11232604534570 1.49988e-01 5.76131e-02 DIIS - @DF-RKS iter 3: -76.40871918786942 -2.96393e-01 6.20227e-04 DIIS - @DF-RKS iter 4: -76.40876303752812 -4.38497e-05 1.66906e-04 DIIS - @DF-RKS iter 5: -76.40876530644380 -2.26892e-06 3.09647e-05 DIIS - @DF-RKS iter 6: -76.40876539146572 -8.50219e-08 1.00359e-06 DIIS - @DF-RKS iter 7: -76.40876539157136 -1.05643e-10 6.84599e-08 DIIS - @DF-RKS iter 8: -76.40876539157173 -3.69482e-13 2.05271e-08 DIIS - @DF-RKS iter 9: -76.40876539157176 -2.84217e-14 2.31907e-09 DIIS - @DF-RKS iter 10: -76.40876539157183 -7.10543e-14 1.07811e-10 DIIS - @DF-RKS iter 11: -76.40876539157185 -1.42109e-14 4.81183e-12 DIIS - Energy and wave function converged. - - - ==> Post-Iterations <== - - Orbital Energies [Eh] - --------------------- - - Doubly Occupied: - - 1Ap -19.136599 2Ap -1.002020 3Ap -0.520517 - 4Ap -0.372989 1App -0.291893 - - Virtual: - - 5Ap 0.065117 6Ap 0.151442 7Ap 0.776242 - 8Ap 0.869968 2App 0.890685 9Ap 0.896819 - 10Ap 1.068063 11Ap 1.195185 12Ap 1.726956 - 3App 1.744504 4App 1.778439 13Ap 2.291665 - 14Ap 2.593085 15Ap 3.556529 - - Final Occupation by Irrep: - Ap App - DOCC [ 4, 1 ] - - @DF-RKS Final Energy: -76.40876539157185 - - => Energetics <= - - Nuclear Repulsion Energy = 9.1759977523739096 - One-Electron Energy = -123.0926939570827727 - Two-Electron Energy = 45.0701146349170401 - DFT Exchange-Correlation Energy = -7.5621838217800219 - Empirical Dispersion Energy = 0.0000000000000000 - VV10 Nonlocal Energy = 0.0000000000000000 - Total Energy = -76.4087653915718477 - -Computation Completed - - -Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] - -Properties computed using the SCF density matrix - - Nuclear Dipole Moment: [e a0] - X: 0.0066 Y: -0.9878 Z: 0.0000 - - Electronic Dipole Moment: [e a0] - X: -0.0039 Y: 0.1642 Z: 0.0000 - - Dipole Moment: [e a0] - X: 0.0026 Y: -0.8236 Z: 0.0000 Total: 0.8236 - - Dipole Moment: [D] - X: 0.0067 Y: -2.0934 Z: 0.0000 Total: 2.0934 - - -*** tstop() called on n091 at Sat Oct 22 01:51:52 2022 -Module time: - user time = 3.03 seconds = 0.05 minutes - system time = 0.03 seconds = 0.00 minutes - total time = 1 seconds = 0.02 minutes -Total time: - user time = 3.03 seconds = 0.05 minutes - system time = 0.03 seconds = 0.00 minutes - total time = 1 seconds = 0.02 minutes -Giraffe The Energy is -76.408765391572 - - Psi4 stopped on: Saturday, 22 October 2022 01:51AM - Psi4 wall time for execution: 0:00:00.81 - -*** Psi4 exiting successfully. Buy a developer a beer! diff --git a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step2/DispsInit/8/timer.dat b/Example/1_H2O/psi4/CMA_0A/manual_submission/Step2/DispsInit/8/timer.dat deleted file mode 100644 index 38f2f4fe..00000000 --- a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step2/DispsInit/8/timer.dat +++ /dev/null @@ -1,76 +0,0 @@ - -Host: n091 - -Timers On : Sat Oct 22 01:51:51 2022 -Timers Off: Sat Oct 22 01:51:52 2022 - -Wall Time: 1.64 seconds - - Time (seconds) -Module User System Wall Calls -V: Grid : 0.117u 0.000s 0.017w 1 calls -DFH: sparsity prep : 0.100u 0.000s 0.015w 1 calls -DFH: initialize() : 0.350u 0.017s 0.057w 1 calls -DFH: AO Construction : 0.000u 0.000s 0.001w 1 calls -DFH: AO-Met. Contraction : 0.000u 0.000s 0.000w 1 calls -HF: Form core H : 0.017u 0.000s 0.004w 1 calls -HF: Form S/X : 0.000u 0.000s 0.000w 1 calls -HF: Guess : 1.117u 0.017s 0.170w 1 calls -SAD Guess : 1.050u 0.017s 0.160w 1 calls -HF: Form G : 2.067u 0.000s 0.311w 12 calls -RV: Form V : 1.983u 0.000s 0.300w 12 calls -Properties : 0.107p 6708 calls -Functional : 0.961p 6708 calls -V_xc : 0.118p 6708 calls -JK: D : 0.000u 0.000s 0.000w 12 calls -JK: USO2AO : 0.017u 0.000s 0.000w 12 calls -JK: JK : 0.000u 0.000s 0.001w 12 calls -DFH: compute_JK() : 0.000u 0.000s 0.001w 12 calls -DFH: Grabbing AOs : 0.000u 0.000s 0.000w 12 calls -DFH: compute_J : 0.000u 0.000s 0.000w 12 calls -DFH: compute_K : 0.000u 0.000s 0.000w 12 calls -JK: AO2USO : 0.000u 0.000s 0.000w 12 calls -HF: Form F : 0.000u 0.000s 0.000w 12 calls -HF: Form D : 0.000u 0.000s 0.000w 12 calls -HF: DIIS : 0.050u 0.000s 0.006w 11 calls -DIISManager::add_entry : 0.000u 0.000s 0.001w 11 calls -DIISManager::extrapolate : 0.000u 0.000s 0.001w 11 calls -bMatrix setup : 0.000u 0.000s 0.000w 11 calls -bMatrix pseudoinverse : 0.000u 0.000s 0.000w 11 calls -New vector : 0.000u 0.000s 0.000w 11 calls -HF: Form C : 0.000u 0.000s 0.001w 11 calls - --------------------------------------------------------------------------------------- -V: Grid : 0.117u 0.000s 0.017w 1 calls -DFH: sparsity prep : 0.100u 0.000s 0.015w 1 calls -DFH: initialize() : 0.350u 0.017s 0.057w 1 calls -| DFH: AO Construction : 0.000u 0.000s 0.001w 1 calls -| DFH: AO-Met. Contraction : 0.000u 0.000s 0.000w 1 calls -HF: Form core H : 0.017u 0.000s 0.004w 1 calls -HF: Form S/X : 0.000u 0.000s 0.000w 1 calls -HF: Guess : 1.117u 0.017s 0.170w 1 calls -| SAD Guess : 1.050u 0.017s 0.160w 1 calls -HF: Form G : 2.067u 0.000s 0.311w 12 calls -| RV: Form V : 1.983u 0.000s 0.300w 12 calls -| | Properties : 0.107p 6708 calls -| | Functional : 0.961p 6708 calls -| | V_xc : 0.118p 6708 calls -| JK: D : 0.000u 0.000s 0.000w 12 calls -| JK: USO2AO : 0.017u 0.000s 0.000w 12 calls -| JK: JK : 0.000u 0.000s 0.001w 12 calls -| | DFH: compute_JK() : 0.000u 0.000s 0.001w 12 calls -| | | DFH: Grabbing AOs : 0.000u 0.000s 0.000w 12 calls -| | | DFH: compute_J : 0.000u 0.000s 0.000w 12 calls -| | | DFH: compute_K : 0.000u 0.000s 0.000w 12 calls -| JK: AO2USO : 0.000u 0.000s 0.000w 12 calls -HF: Form F : 0.000u 0.000s 0.000w 12 calls -HF: Form D : 0.000u 0.000s 0.000w 12 calls -HF: DIIS : 0.050u 0.000s 0.006w 11 calls -| DIISManager::add_entry : 0.000u 0.000s 0.001w 11 calls -| DIISManager::extrapolate : 0.000u 0.000s 0.001w 11 calls -| | bMatrix setup : 0.000u 0.000s 0.000w 11 calls -| | bMatrix pseudoinverse : 0.000u 0.000s 0.000w 11 calls -| | New vector : 0.000u 0.000s 0.000w 11 calls -HF: Form C : 0.000u 0.000s 0.001w 11 calls - -************************************************************************************** diff --git a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step2/DispsInit/9/input.dat b/Example/1_H2O/psi4/CMA_0A/manual_submission/Step2/DispsInit/9/input.dat deleted file mode 100644 index 78507bf9..00000000 --- a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step2/DispsInit/9/input.dat +++ /dev/null @@ -1,24 +0,0 @@ -# o-Benzyne preliminary computations - -memory 14 gb - -molecule { - 0 1 - units bohr - H 0.0000000000 -1.4221446069 0.9939633569 - O 0.0000000000 -0.0049723254 -0.1254971809 - H 0.0000000000 1.4271169322 0.9978774440 -} - -set { - basis 6-31g* - reference rhf - e_convergence 10 - d_convergence 10 - r_convergence 8 - maxiter 300 - freeze_core True -} - -e, wfn = energy('b3lyp', return_wfn = True) -psi4.print_out('Giraffe The Energy is %.12f \n'%(e)) diff --git a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step2/DispsInit/9/output.dat b/Example/1_H2O/psi4/CMA_0A/manual_submission/Step2/DispsInit/9/output.dat deleted file mode 100644 index e41241a4..00000000 --- a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step2/DispsInit/9/output.dat +++ /dev/null @@ -1,325 +0,0 @@ - - ----------------------------------------------------------------------- - Psi4: An Open-Source Ab Initio Electronic Structure Package - Psi4 1.4a2.dev629 - - Git: Rev {master} 2938fc2 dirty - - - D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, - M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, - A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, - R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, - J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, - B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, - K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, - F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, - J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 - - Additional Code Authors - E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, - J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, - P. Verma, and M. H. Lechner - - Previous Authors, Complete List of Code Contributors, - and Citations for Specific Modules - https://github.com/psi4/psi4/blob/master/codemeta.json - https://github.com/psi4/psi4/graphs/contributors - http://psicode.org/psi4manual/master/introduction.html#citing-psifour - - ----------------------------------------------------------------------- - - - Psi4 started on: Saturday, 22 October 2022 01:52AM - - Process ID: 21406 - Host: n091 - PSIDATADIR: /opt/psi/4/master/share/psi4 - Memory: 500.0 MiB - Threads: 4 - - ==> Input File <== - --------------------------------------------------------------------------- -# o-Benzyne preliminary computations - -memory 14 gb - -molecule { - 0 1 - units bohr - H 0.0000000000 -1.4221446069 0.9939633569 - O 0.0000000000 -0.0049723254 -0.1254971809 - H 0.0000000000 1.4271169322 0.9978774440 -} - -set { - basis 6-31g* - reference rhf - e_convergence 10 - d_convergence 10 - r_convergence 8 - maxiter 300 - freeze_core True -} - -e, wfn = energy('b3lyp', return_wfn = True) -psi4.print_out('Giraffe The Energy is %.12f \n'%(e)) --------------------------------------------------------------------------- - - Memory set to 13.039 GiB by Python driver. - -Scratch directory: /tmp/794765.9.gen6.q/ - -*** tstart() called on n091 -*** at Sat Oct 22 01:52:06 2022 - - => Loading Basis Set <= - - Name: 6-31G* - Role: ORBITAL - Keyword: BASIS - atoms 1, 3 entry H line 44 file /opt/psi/4/master/share/psi4/basis/6-31gs.gbs - atoms 2 entry O line 145 file /opt/psi/4/master/share/psi4/basis/6-31gs.gbs - - - --------------------------------------------------------- - SCF - by Justin Turney, Rob Parrish, Andy Simmonett - and Daniel G. A. Smith - RKS Reference - 4 Threads, 13351 MiB Core - --------------------------------------------------------- - - ==> Geometry <== - - Molecular point group: cs - Full point group: Cs - - Geometry (in Bohr), charge = 0, multiplicity = 1: - - Center X Y Z Mass - ------------ ----------------- ----------------- ----------------- ----------------- - H 1.418006997245 -0.993957231280 0.000000000000 1.007825032230 - O 0.000834715745 0.125503306520 0.000000000000 15.994914619570 - H -1.431254541855 -0.997871318380 0.000000000000 1.007825032230 - - Running in cs symmetry. - - Rotational constants: A = 26.74439 B = 14.71429 C = 9.49198 [cm^-1] - Rotational constants: A = 801776.73276 B = 441123.42706 C = 284562.27743 [MHz] - Nuclear repulsion = 9.175997752373910 - - Charge = 0 - Multiplicity = 1 - Electrons = 10 - Nalpha = 5 - Nbeta = 5 - - ==> Algorithm <== - - SCF Algorithm Type is DF. - DIIS enabled. - MOM disabled. - Fractional occupation disabled. - Guess Type is SAD. - Energy threshold = 1.00e-10 - Density threshold = 1.00e-10 - Integral threshold = 0.00e+00 - - ==> Primary Basis <== - - Basis Set: 6-31G* - Blend: 6-31G* - Number of shells: 10 - Number of basis function: 19 - Number of Cartesian functions: 19 - Spherical Harmonics?: false - Max angular momentum: 2 - - ==> DFT Potential <== - - => Composite Functional: B3LYP <= - - B3LYP Hyb-GGA Exchange-Correlation Functional - - P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) - - Deriv = 1 - GGA = TRUE - Meta = FALSE - - Exchange Hybrid = TRUE - MP2 Hybrid = FALSE - - => Exchange Functionals <= - - 0.0800 Slater exchange - 0.7200 Becke 88 - - => Exact (HF) Exchange <= - - 0.2000 HF - - => Correlation Functionals <= - - 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) - 0.8100 Lee, Yang & Parr - - => Molecular Quadrature <= - - Radial Scheme = TREUTLER - Pruning Scheme = NONE - Nuclear Scheme = TREUTLER - - BS radius alpha = 1 - Pruning alpha = 1 - Radial Points = 75 - Spherical Points = 302 - Total Points = 65911 - Total Blocks = 559 - Max Points = 256 - Max Functions = 19 - Weights Tolerance = 1.00E-15 - - => Loading Basis Set <= - - Name: (6-31G* AUX) - Role: JKFIT - Keyword: DF_BASIS_SCF - atoms 1, 3 entry H line 51 file /opt/psi/4/master/share/psi4/basis/cc-pvdz-jkfit.gbs - atoms 2 entry O line 221 file /opt/psi/4/master/share/psi4/basis/cc-pvdz-jkfit.gbs - - ==> Integral Setup <== - - DFHelper Memory: AOs need 0.001 GiB; user supplied 9.743 GiB. Using in-core AOs. - - ==> MemDFJK: Density-Fitted J/K Matrices <== - - J tasked: Yes - K tasked: Yes - wK tasked: No - OpenMP threads: 4 - Memory [MiB]: 9976 - Algorithm: Core - Schwarz Cutoff: 1E-12 - Mask sparsity (%): 0.0000 - Fitting Condition: 1E-10 - - => Auxiliary Basis Set <= - - Basis Set: (6-31G* AUX) - Blend: CC-PVDZ-JKFIT - Number of shells: 42 - Number of basis function: 131 - Number of Cartesian functions: 131 - Spherical Harmonics?: false - Max angular momentum: 3 - - Cached 100.0% of DFT collocation blocks in 0.036 [GiB]. - - Minimum eigenvalue in the overlap matrix is 2.2359181513E-02. - Reciprocal condition number of the overlap matrix is 4.7834025840E-03. - Using symmetric orthogonalization. - - ==> Pre-Iterations <== - - SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). - - ------------------------- - Irrep Nso Nmo - ------------------------- - A' 15 15 - A" 4 4 - ------------------------- - Total 19 19 - ------------------------- - - ==> Iterations <== - - Total Energy Delta E RMS |[F,P]| - - @DF-RKS iter SAD: -76.11464463419675 -7.61146e+01 0.00000e+00 - @DF-RKS iter 1: -76.26231386415193 -1.47669e-01 4.07188e-02 DIIS - @DF-RKS iter 2: -76.11232604535461 1.49988e-01 5.76131e-02 DIIS - @DF-RKS iter 3: -76.40871918788072 -2.96393e-01 6.20227e-04 DIIS - @DF-RKS iter 4: -76.40876303753942 -4.38497e-05 1.66906e-04 DIIS - @DF-RKS iter 5: -76.40876530645515 -2.26892e-06 3.09647e-05 DIIS - @DF-RKS iter 6: -76.40876539147695 -8.50218e-08 1.00359e-06 DIIS - @DF-RKS iter 7: -76.40876539158259 -1.05643e-10 6.84599e-08 DIIS - @DF-RKS iter 8: -76.40876539158306 -4.68958e-13 2.05271e-08 DIIS - @DF-RKS iter 9: -76.40876539158322 -1.56319e-13 2.31907e-09 DIIS - @DF-RKS iter 10: -76.40876539158310 1.13687e-13 1.07810e-10 DIIS - @DF-RKS iter 11: -76.40876539158315 -4.26326e-14 4.81181e-12 DIIS - Energy and wave function converged. - - - ==> Post-Iterations <== - - Orbital Energies [Eh] - --------------------- - - Doubly Occupied: - - 1Ap -19.136599 2Ap -1.002020 3Ap -0.520517 - 4Ap -0.372989 1App -0.291893 - - Virtual: - - 5Ap 0.065117 6Ap 0.151442 7Ap 0.776242 - 8Ap 0.869968 2App 0.890685 9Ap 0.896819 - 10Ap 1.068063 11Ap 1.195185 12Ap 1.726956 - 3App 1.744504 4App 1.778439 13Ap 2.291665 - 14Ap 2.593085 15Ap 3.556529 - - Final Occupation by Irrep: - Ap App - DOCC [ 4, 1 ] - - @DF-RKS Final Energy: -76.40876539158315 - - => Energetics <= - - Nuclear Repulsion Energy = 9.1759977523739096 - One-Electron Energy = -123.0926939570890397 - Two-Electron Energy = 45.0701146349126773 - DFT Exchange-Correlation Energy = -7.5621838217806907 - Empirical Dispersion Energy = 0.0000000000000000 - VV10 Nonlocal Energy = 0.0000000000000000 - Total Energy = -76.4087653915831453 - -Computation Completed - - -Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] - -Properties computed using the SCF density matrix - - Nuclear Dipole Moment: [e a0] - X: -0.0066 Y: -0.9878 Z: 0.0000 - - Electronic Dipole Moment: [e a0] - X: 0.0039 Y: 0.1642 Z: 0.0000 - - Dipole Moment: [e a0] - X: -0.0026 Y: -0.8236 Z: 0.0000 Total: 0.8236 - - Dipole Moment: [D] - X: -0.0067 Y: -2.0934 Z: 0.0000 Total: 2.0934 - - -*** tstop() called on n091 at Sat Oct 22 01:52:07 2022 -Module time: - user time = 3.03 seconds = 0.05 minutes - system time = 0.03 seconds = 0.00 minutes - total time = 1 seconds = 0.02 minutes -Total time: - user time = 3.03 seconds = 0.05 minutes - system time = 0.03 seconds = 0.00 minutes - total time = 1 seconds = 0.02 minutes -Giraffe The Energy is -76.408765391583 - - Psi4 stopped on: Saturday, 22 October 2022 01:52AM - Psi4 wall time for execution: 0:00:00.81 - -*** Psi4 exiting successfully. Buy a developer a beer! diff --git a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step2/DispsInit/9/timer.dat b/Example/1_H2O/psi4/CMA_0A/manual_submission/Step2/DispsInit/9/timer.dat deleted file mode 100644 index 14f32cfd..00000000 --- a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step2/DispsInit/9/timer.dat +++ /dev/null @@ -1,76 +0,0 @@ - -Host: n091 - -Timers On : Sat Oct 22 01:52:05 2022 -Timers Off: Sat Oct 22 01:52:07 2022 - -Wall Time: 1.65 seconds - - Time (seconds) -Module User System Wall Calls -V: Grid : 0.117u 0.000s 0.017w 1 calls -DFH: sparsity prep : 0.100u 0.000s 0.015w 1 calls -DFH: initialize() : 0.367u 0.017s 0.056w 1 calls -DFH: AO Construction : 0.017u 0.000s 0.001w 1 calls -DFH: AO-Met. Contraction : 0.000u 0.000s 0.000w 1 calls -HF: Form core H : 0.017u 0.000s 0.004w 1 calls -HF: Form S/X : 0.000u 0.000s 0.000w 1 calls -HF: Guess : 1.133u 0.000s 0.170w 1 calls -SAD Guess : 1.067u 0.000s 0.160w 1 calls -HF: Form G : 2.067u 0.000s 0.310w 12 calls -RV: Form V : 2.017u 0.000s 0.299w 12 calls -Properties : 0.107p 6708 calls -Functional : 0.960p 6708 calls -V_xc : 0.117p 6708 calls -JK: D : 0.000u 0.000s 0.000w 12 calls -JK: USO2AO : 0.000u 0.000s 0.000w 12 calls -JK: JK : 0.000u 0.000s 0.001w 12 calls -DFH: compute_JK() : 0.000u 0.000s 0.001w 12 calls -DFH: Grabbing AOs : 0.000u 0.000s 0.000w 12 calls -DFH: compute_J : 0.000u 0.000s 0.000w 12 calls -DFH: compute_K : 0.000u 0.000s 0.000w 12 calls -JK: AO2USO : 0.000u 0.000s 0.000w 12 calls -HF: Form F : 0.000u 0.000s 0.000w 12 calls -HF: Form D : 0.000u 0.000s 0.000w 12 calls -HF: DIIS : 0.033u 0.000s 0.006w 11 calls -DIISManager::add_entry : 0.017u 0.000s 0.001w 11 calls -DIISManager::extrapolate : 0.000u 0.000s 0.001w 11 calls -bMatrix setup : 0.000u 0.000s 0.000w 11 calls -bMatrix pseudoinverse : 0.000u 0.000s 0.000w 11 calls -New vector : 0.000u 0.000s 0.000w 11 calls -HF: Form C : 0.000u 0.000s 0.001w 11 calls - --------------------------------------------------------------------------------------- -V: Grid : 0.117u 0.000s 0.017w 1 calls -DFH: sparsity prep : 0.100u 0.000s 0.015w 1 calls -DFH: initialize() : 0.367u 0.017s 0.056w 1 calls -| DFH: AO Construction : 0.017u 0.000s 0.001w 1 calls -| DFH: AO-Met. Contraction : 0.000u 0.000s 0.000w 1 calls -HF: Form core H : 0.017u 0.000s 0.004w 1 calls -HF: Form S/X : 0.000u 0.000s 0.000w 1 calls -HF: Guess : 1.133u 0.000s 0.170w 1 calls -| SAD Guess : 1.067u 0.000s 0.160w 1 calls -HF: Form G : 2.067u 0.000s 0.310w 12 calls -| RV: Form V : 2.017u 0.000s 0.299w 12 calls -| | Properties : 0.107p 6708 calls -| | Functional : 0.960p 6708 calls -| | V_xc : 0.117p 6708 calls -| JK: D : 0.000u 0.000s 0.000w 12 calls -| JK: USO2AO : 0.000u 0.000s 0.000w 12 calls -| JK: JK : 0.000u 0.000s 0.001w 12 calls -| | DFH: compute_JK() : 0.000u 0.000s 0.001w 12 calls -| | | DFH: Grabbing AOs : 0.000u 0.000s 0.000w 12 calls -| | | DFH: compute_J : 0.000u 0.000s 0.000w 12 calls -| | | DFH: compute_K : 0.000u 0.000s 0.000w 12 calls -| JK: AO2USO : 0.000u 0.000s 0.000w 12 calls -HF: Form F : 0.000u 0.000s 0.000w 12 calls -HF: Form D : 0.000u 0.000s 0.000w 12 calls -HF: DIIS : 0.033u 0.000s 0.006w 11 calls -| DIISManager::add_entry : 0.017u 0.000s 0.001w 11 calls -| DIISManager::extrapolate : 0.000u 0.000s 0.001w 11 calls -| | bMatrix setup : 0.000u 0.000s 0.000w 11 calls -| | bMatrix pseudoinverse : 0.000u 0.000s 0.000w 11 calls -| | New vector : 0.000u 0.000s 0.000w 11 calls -HF: Form C : 0.000u 0.000s 0.001w 11 calls - -************************************************************************************** diff --git a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step2/main.py b/Example/1_H2O/psi4/CMA_0A/manual_submission/Step2/main.py deleted file mode 100644 index a4e70c10..00000000 --- a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step2/main.py +++ /dev/null @@ -1,23 +0,0 @@ -from concordantmodes.options import Options - -options_kwargs = { - "queue": "gen3.q,gen4.q,gen6.q,debug.q", - "program_init": "psi4@master", - "program": "psi4@master", - "energy_regex": r"Giraffe The Energy is\s+(\-\d+\.\d+)", - "energy_regex_init": r"Giraffe The Energy is\s+(\-\d+\.\d+)", - "cart_insert_init": 7, - "cart_insert": 7, - "gen_disps_init": True, - "calc_init" : False, - "coords": "Redundant", - "success_regex_init": r"beer", - "success_regex": r"beer", -} -options_obj = Options(**options_kwargs) - -# 3. call Concordant Modes Program -from concordantmodes.cma import ConcordantModes - -CMA_obj = ConcordantModes(options_obj) -CMA_obj.run() diff --git a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step2/nohup.out b/Example/1_H2O/psi4/CMA_0A/manual_submission/Step2/nohup.out deleted file mode 100644 index 8468a81d..00000000 --- a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step2/nohup.out +++ /dev/null @@ -1,33 +0,0 @@ -Initial Geometric Internal Coordinate Values: -['1' '2'] R1 = 1.8130525861320914 -['2' '3'] R2 = 1.8130525861320914 -['1' '2' '3'] A1 = 103.58217001794341 -Final Geometric Internal Coordinate Values: -['1' '2'] R1 = 1.8130525861320914 -['2' '3'] R2 = 1.8130525861320914 -['1' '2' '3'] A1 = 103.58217001794341 -Final - Initial Geometric Internal Coordinate Values: -R1 = 0.0 -R2 = 0.0 -A1 = 0.0 -proj singular values: -[1.53208488 1.494938 0.88182498] - frequency #: 1 2 3 --------------------------------------------------- - frequency: 0.0 0.0 0.0 --------------------------------------------------- - H1 O2 STRE: 31.5 50.0 18.5 - O2 H3 STRE: 31.5 50.0 18.5 - H1 O2 H3 BEND: 37.1 0.0 62.9 - -Normal Coordinate Values: -Normal Coordinate #1 : -0.93281 -Normal Coordinate #2 : -0.00000 -Normal Coordinate #3 : 2.99541 -The initial displacements have been generated, now they must be run locally. -Traceback (most recent call last): - File "/home/vulcan/mel64643/packages/concordantmodes/Example/1_H2O/psi4/CMA_0A/manual_submission/Step1/main.py", line 23, in - CMA_obj.run() - File "/home/vulcan/mel64643/packages/concordantmodes/cma.py", line 150, in run - raise RuntimeError -RuntimeError diff --git a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step3/Disps/2/input.dat b/Example/1_H2O/psi4/CMA_0A/manual_submission/Step3/Disps/2/input.dat deleted file mode 100644 index 21f13eaf..00000000 --- a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step3/Disps/2/input.dat +++ /dev/null @@ -1,24 +0,0 @@ -# o-Benzyne preliminary computations - -memory 14 gb - -molecule { - 0 1 - units bohr - H -0.0000000000 -1.4194737794 0.9984168683 - O 0.0000000000 0.0000000000 -0.1304901165 - H 0.0000000000 1.4194737794 0.9984168683 -} - -set { - basis cc-pvtz - reference rhf - e_convergence 10 - d_convergence 10 - r_convergence 8 - maxiter 300 - freeze_core True -} - -e, wfn = energy('ccsd(t)', return_wfn = True) -psi4.print_out('Giraffe The Energy is %.12f \n'%(e)) diff --git a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step3/Disps/3/input.dat b/Example/1_H2O/psi4/CMA_0A/manual_submission/Step3/Disps/3/input.dat deleted file mode 100644 index 7e4cd3c9..00000000 --- a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step3/Disps/3/input.dat +++ /dev/null @@ -1,24 +0,0 @@ -# o-Benzyne preliminary computations - -memory 14 gb - -molecule { - 0 1 - units bohr - H 0.0000000000 -1.4297377372 0.9934235292 - O 0.0000000000 -0.0000000000 -0.1205034384 - H 0.0000000000 1.4297377372 0.9934235292 -} - -set { - basis cc-pvtz - reference rhf - e_convergence 10 - d_convergence 10 - r_convergence 8 - maxiter 300 - freeze_core True -} - -e, wfn = energy('ccsd(t)', return_wfn = True) -psi4.print_out('Giraffe The Energy is %.12f \n'%(e)) diff --git a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step3/Disps/4/input.dat b/Example/1_H2O/psi4/CMA_0A/manual_submission/Step3/Disps/4/input.dat deleted file mode 100644 index dd054647..00000000 --- a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step3/Disps/4/input.dat +++ /dev/null @@ -1,24 +0,0 @@ -# o-Benzyne preliminary computations - -memory 14 gb - -molecule { - 0 1 - units bohr - H -0.0000000000 -1.4190102621 0.9944799011 - O 0.0000000000 -0.0000000000 -0.1226161821 - H 0.0000000000 1.4190102621 0.9944799011 -} - -set { - basis cc-pvtz - reference rhf - e_convergence 10 - d_convergence 10 - r_convergence 8 - maxiter 300 - freeze_core True -} - -e, wfn = energy('ccsd(t)', return_wfn = True) -psi4.print_out('Giraffe The Energy is %.12f \n'%(e)) diff --git a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step3/Disps/5/input.dat b/Example/1_H2O/psi4/CMA_0A/manual_submission/Step3/Disps/5/input.dat deleted file mode 100644 index 9b54a951..00000000 --- a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step3/Disps/5/input.dat +++ /dev/null @@ -1,24 +0,0 @@ -# o-Benzyne preliminary computations - -memory 14 gb - -molecule { - 0 1 - units bohr - H 0.0000000000 -1.4302408701 0.9973681169 - O 0.0000000000 0.0000000000 -0.1283926137 - H 0.0000000000 1.4302408701 0.9973681169 -} - -set { - basis cc-pvtz - reference rhf - e_convergence 10 - d_convergence 10 - r_convergence 8 - maxiter 300 - freeze_core True -} - -e, wfn = energy('ccsd(t)', return_wfn = True) -psi4.print_out('Giraffe The Energy is %.12f \n'%(e)) diff --git a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step3/Disps/6/input.dat b/Example/1_H2O/psi4/CMA_0A/manual_submission/Step3/Disps/6/input.dat deleted file mode 100644 index 0f8e2cc6..00000000 --- a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step3/Disps/6/input.dat +++ /dev/null @@ -1,24 +0,0 @@ -# o-Benzyne preliminary computations - -memory 14 gb - -molecule { - 0 1 - units bohr - H -0.0000000000 -1.4271169329 0.9978774446 - O 0.0000000000 0.0049723268 -0.1254971809 - H 0.0000000000 1.4221446061 0.9939633563 -} - -set { - basis cc-pvtz - reference rhf - e_convergence 10 - d_convergence 10 - r_convergence 8 - maxiter 300 - freeze_core True -} - -e, wfn = energy('ccsd(t)', return_wfn = True) -psi4.print_out('Giraffe The Energy is %.12f \n'%(e)) diff --git a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step3/Disps/7/input.dat b/Example/1_H2O/psi4/CMA_0A/manual_submission/Step3/Disps/7/input.dat deleted file mode 100644 index e357d7d7..00000000 --- a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step3/Disps/7/input.dat +++ /dev/null @@ -1,24 +0,0 @@ -# o-Benzyne preliminary computations - -memory 14 gb - -molecule { - 0 1 - units bohr - H 0.0000000000 -1.4221446061 0.9939633563 - O 0.0000000000 -0.0049723268 -0.1254971809 - H 0.0000000000 1.4271169329 0.9978774446 -} - -set { - basis cc-pvtz - reference rhf - e_convergence 10 - d_convergence 10 - r_convergence 8 - maxiter 300 - freeze_core True -} - -e, wfn = energy('ccsd(t)', return_wfn = True) -psi4.print_out('Giraffe The Energy is %.12f \n'%(e)) diff --git a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step3/DispsInit/1/input.dat b/Example/1_H2O/psi4/CMA_0A/manual_submission/Step3/DispsInit/1/input.dat deleted file mode 100644 index 805a39ca..00000000 --- a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step3/DispsInit/1/input.dat +++ /dev/null @@ -1,24 +0,0 @@ -# o-Benzyne preliminary computations - -memory 14 gb - -molecule { - 0 1 - units bohr - H -0.0000000000 -1.4246254000 0.9959240800 - O 0.0000000000 0.0000000000 -0.1255045400 - H -0.0000000000 1.4246254000 0.9959240800 -} - -set { - basis 6-31g* - reference rhf - e_convergence 10 - d_convergence 10 - r_convergence 8 - maxiter 300 - freeze_core True -} - -e, wfn = energy('b3lyp', return_wfn = True) -psi4.print_out('Giraffe The Energy is %.12f \n'%(e)) diff --git a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step3/DispsInit/1/output.dat b/Example/1_H2O/psi4/CMA_0A/manual_submission/Step3/DispsInit/1/output.dat deleted file mode 100644 index f725e47d..00000000 --- a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step3/DispsInit/1/output.dat +++ /dev/null @@ -1,326 +0,0 @@ - - ----------------------------------------------------------------------- - Psi4: An Open-Source Ab Initio Electronic Structure Package - Psi4 1.4a2.dev629 - - Git: Rev {master} 2938fc2 dirty - - - D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, - M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, - A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, - R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, - J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, - B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, - K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, - F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, - J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 - - Additional Code Authors - E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, - J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, - P. Verma, and M. H. Lechner - - Previous Authors, Complete List of Code Contributors, - and Citations for Specific Modules - https://github.com/psi4/psi4/blob/master/codemeta.json - https://github.com/psi4/psi4/graphs/contributors - http://psicode.org/psi4manual/master/introduction.html#citing-psifour - - ----------------------------------------------------------------------- - - - Psi4 started on: Saturday, 22 October 2022 01:50AM - - Process ID: 21132 - Host: n091 - PSIDATADIR: /opt/psi/4/master/share/psi4 - Memory: 500.0 MiB - Threads: 4 - - ==> Input File <== - --------------------------------------------------------------------------- -# o-Benzyne preliminary computations - -memory 14 gb - -molecule { - 0 1 - units bohr - H -0.0000000000 -1.4246254000 0.9959240800 - O 0.0000000000 0.0000000000 -0.1255045400 - H -0.0000000000 1.4246254000 0.9959240800 -} - -set { - basis 6-31g* - reference rhf - e_convergence 10 - d_convergence 10 - r_convergence 8 - maxiter 300 - freeze_core True -} - -e, wfn = energy('b3lyp', return_wfn = True) -psi4.print_out('Giraffe The Energy is %.12f \n'%(e)) --------------------------------------------------------------------------- - - Memory set to 13.039 GiB by Python driver. - -Scratch directory: /tmp/794765.1.gen6.q/ - -*** tstart() called on n091 -*** at Sat Oct 22 01:50:46 2022 - - => Loading Basis Set <= - - Name: 6-31G* - Role: ORBITAL - Keyword: BASIS - atoms 1, 3 entry H line 44 file /opt/psi/4/master/share/psi4/basis/6-31gs.gbs - atoms 2 entry O line 145 file /opt/psi/4/master/share/psi4/basis/6-31gs.gbs - - - --------------------------------------------------------- - SCF - by Justin Turney, Rob Parrish, Andy Simmonett - and Daniel G. A. Smith - RKS Reference - 4 Threads, 13351 MiB Core - --------------------------------------------------------- - - ==> Geometry <== - - Molecular point group: c2v - Full point group: C2v - - Geometry (in Bohr), charge = 0, multiplicity = 1: - - Center X Y Z Mass - ------------ ----------------- ----------------- ----------------- ----------------- - H 0.000000000000 -1.424625400000 0.995924078091 1.007825032230 - O 0.000000000000 0.000000000000 -0.125504541909 15.994914619570 - H -0.000000000000 1.424625400000 0.995924078091 1.007825032230 - - Running in c2v symmetry. - - Rotational constants: A = 26.74122 B = 14.71559 C = 9.49212 [cm^-1] - Rotational constants: A = 801681.62459 B = 441162.33894 C = 284566.48700 [MHz] - Nuclear repulsion = 9.175865170715298 - - Charge = 0 - Multiplicity = 1 - Electrons = 10 - Nalpha = 5 - Nbeta = 5 - - ==> Algorithm <== - - SCF Algorithm Type is DF. - DIIS enabled. - MOM disabled. - Fractional occupation disabled. - Guess Type is SAD. - Energy threshold = 1.00e-10 - Density threshold = 1.00e-10 - Integral threshold = 0.00e+00 - - ==> Primary Basis <== - - Basis Set: 6-31G* - Blend: 6-31G* - Number of shells: 10 - Number of basis function: 19 - Number of Cartesian functions: 19 - Spherical Harmonics?: false - Max angular momentum: 2 - - ==> DFT Potential <== - - => Composite Functional: B3LYP <= - - B3LYP Hyb-GGA Exchange-Correlation Functional - - P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) - - Deriv = 1 - GGA = TRUE - Meta = FALSE - - Exchange Hybrid = TRUE - MP2 Hybrid = FALSE - - => Exchange Functionals <= - - 0.0800 Slater exchange - 0.7200 Becke 88 - - => Exact (HF) Exchange <= - - 0.2000 HF - - => Correlation Functionals <= - - 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) - 0.8100 Lee, Yang & Parr - - => Molecular Quadrature <= - - Radial Scheme = TREUTLER - Pruning Scheme = NONE - Nuclear Scheme = TREUTLER - - BS radius alpha = 1 - Pruning alpha = 1 - Radial Points = 75 - Spherical Points = 302 - Total Points = 65910 - Total Blocks = 549 - Max Points = 254 - Max Functions = 19 - Weights Tolerance = 1.00E-15 - - => Loading Basis Set <= - - Name: (6-31G* AUX) - Role: JKFIT - Keyword: DF_BASIS_SCF - atoms 1, 3 entry H line 51 file /opt/psi/4/master/share/psi4/basis/cc-pvdz-jkfit.gbs - atoms 2 entry O line 221 file /opt/psi/4/master/share/psi4/basis/cc-pvdz-jkfit.gbs - - ==> Integral Setup <== - - DFHelper Memory: AOs need 0.001 GiB; user supplied 9.743 GiB. Using in-core AOs. - - ==> MemDFJK: Density-Fitted J/K Matrices <== - - J tasked: Yes - K tasked: Yes - wK tasked: No - OpenMP threads: 4 - Memory [MiB]: 9976 - Algorithm: Core - Schwarz Cutoff: 1E-12 - Mask sparsity (%): 0.0000 - Fitting Condition: 1E-10 - - => Auxiliary Basis Set <= - - Basis Set: (6-31G* AUX) - Blend: CC-PVDZ-JKFIT - Number of shells: 42 - Number of basis function: 131 - Number of Cartesian functions: 131 - Spherical Harmonics?: false - Max angular momentum: 3 - - Cached 100.0% of DFT collocation blocks in 0.036 [GiB]. - - Minimum eigenvalue in the overlap matrix is 2.1569357014E-02. - Reciprocal condition number of the overlap matrix is 5.0493692337E-03. - Using symmetric orthogonalization. - - ==> Pre-Iterations <== - - SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). - - ------------------------- - Irrep Nso Nmo - ------------------------- - A1 10 10 - A2 1 1 - B1 3 3 - B2 5 5 - ------------------------- - Total 19 19 - ------------------------- - - ==> Iterations <== - - Total Energy Delta E RMS |[F,P]| - - @DF-RKS iter SAD: -76.11466033915494 -7.61147e+01 0.00000e+00 - @DF-RKS iter 1: -76.26235612717130 -1.47696e-01 5.44025e-02 DIIS - @DF-RKS iter 2: -76.11239392446508 1.49962e-01 7.69730e-02 DIIS - @DF-RKS iter 3: -76.40874716838179 -2.96353e-01 8.28568e-04 DIIS - @DF-RKS iter 4: -76.40879099479490 -4.38264e-05 2.22937e-04 DIIS - @DF-RKS iter 5: -76.40879326192646 -2.26713e-06 4.13642e-05 DIIS - @DF-RKS iter 6: -76.40879334691736 -8.49909e-08 1.33024e-06 DIIS - @DF-RKS iter 7: -76.40879334702177 -1.04407e-10 6.08378e-08 DIIS - @DF-RKS iter 8: -76.40879334702207 -2.98428e-13 8.16243e-09 DIIS - @DF-RKS iter 9: -76.40879334702207 0.00000e+00 4.57241e-10 DIIS - @DF-RKS iter 10: -76.40879334702205 1.42109e-14 1.09040e-11 DIIS - Energy and wave function converged. - - - ==> Post-Iterations <== - - Orbital Energies [Eh] - --------------------- - - Doubly Occupied: - - 1A1 -19.136601 2A1 -1.002007 1B2 -0.520518 - 3A1 -0.372989 1B1 -0.291892 - - Virtual: - - 4A1 0.065137 2B2 0.151431 3B2 0.776325 - 5A1 0.869867 2B1 0.890685 6A1 0.896813 - 4B2 1.068038 7A1 1.195176 8A1 1.726958 - 1A2 1.744509 3B1 1.778436 9A1 2.291770 - 5B2 2.592962 10A1 3.556519 - - Final Occupation by Irrep: - A1 A2 B1 B2 - DOCC [ 3, 0, 1, 1 ] - - @DF-RKS Final Energy: -76.40879334702205 - - => Energetics <= - - Nuclear Repulsion Energy = 9.1758651707152978 - One-Electron Energy = -123.0925149252534112 - Two-Electron Energy = 45.0700295864612457 - DFT Exchange-Correlation Energy = -7.5621731789451907 - Empirical Dispersion Energy = 0.0000000000000000 - VV10 Nonlocal Energy = 0.0000000000000000 - Total Energy = -76.4087933470220548 - -Computation Completed - - -Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] - -Properties computed using the SCF density matrix - - Nuclear Dipole Moment: [e a0] - X: 0.0000 Y: 0.0000 Z: 0.9878 - - Electronic Dipole Moment: [e a0] - X: 0.0000 Y: 0.0000 Z: -0.1642 - - Dipole Moment: [e a0] - X: 0.0000 Y: 0.0000 Z: 0.8236 Total: 0.8236 - - Dipole Moment: [D] - X: 0.0000 Y: 0.0000 Z: 2.0934 Total: 2.0934 - - -*** tstop() called on n091 at Sat Oct 22 01:50:47 2022 -Module time: - user time = 3.02 seconds = 0.05 minutes - system time = 0.05 seconds = 0.00 minutes - total time = 1 seconds = 0.02 minutes -Total time: - user time = 3.02 seconds = 0.05 minutes - system time = 0.05 seconds = 0.00 minutes - total time = 1 seconds = 0.02 minutes -Giraffe The Energy is -76.408793347022 - - Psi4 stopped on: Saturday, 22 October 2022 01:50AM - Psi4 wall time for execution: 0:00:01.38 - -*** Psi4 exiting successfully. Buy a developer a beer! diff --git a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step3/DispsInit/1/timer.dat b/Example/1_H2O/psi4/CMA_0A/manual_submission/Step3/DispsInit/1/timer.dat deleted file mode 100644 index ca0a453a..00000000 --- a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step3/DispsInit/1/timer.dat +++ /dev/null @@ -1,76 +0,0 @@ - -Host: n091 - -Timers On : Sat Oct 22 01:50:41 2022 -Timers Off: Sat Oct 22 01:50:47 2022 - -Wall Time: 6.55 seconds - - Time (seconds) -Module User System Wall Calls -V: Grid : 0.117u 0.000s 0.017w 1 calls -DFH: sparsity prep : 0.017u 0.000s 0.177w 1 calls -DFH: initialize() : 0.233u 0.033s 0.080w 1 calls -DFH: AO Construction : 0.017u 0.000s 0.001w 1 calls -DFH: AO-Met. Contraction : 0.000u 0.000s 0.000w 1 calls -HF: Form core H : 0.100u 0.000s 0.019w 1 calls -HF: Form S/X : 0.000u 0.000s 0.000w 1 calls -HF: Guess : 1.117u 0.000s 0.170w 1 calls -SAD Guess : 1.050u 0.000s 0.160w 1 calls -HF: Form G : 1.833u 0.017s 0.281w 11 calls -RV: Form V : 1.767u 0.017s 0.270w 11 calls -Properties : 0.098p 6039 calls -Functional : 0.866p 6039 calls -V_xc : 0.106p 6039 calls -JK: D : 0.000u 0.000s 0.000w 11 calls -JK: USO2AO : 0.000u 0.000s 0.000w 11 calls -JK: JK : 0.000u 0.000s 0.001w 11 calls -DFH: compute_JK() : 0.000u 0.000s 0.001w 11 calls -DFH: Grabbing AOs : 0.000u 0.000s 0.000w 11 calls -DFH: compute_J : 0.000u 0.000s 0.000w 11 calls -DFH: compute_K : 0.000u 0.000s 0.000w 11 calls -JK: AO2USO : 0.000u 0.000s 0.000w 11 calls -HF: Form F : 0.000u 0.000s 0.000w 11 calls -HF: Form D : 0.000u 0.000s 0.000w 11 calls -HF: DIIS : 0.033u 0.000s 0.006w 10 calls -DIISManager::add_entry : 0.000u 0.000s 0.001w 10 calls -DIISManager::extrapolate : 0.000u 0.000s 0.001w 10 calls -bMatrix setup : 0.000u 0.000s 0.000w 10 calls -bMatrix pseudoinverse : 0.000u 0.000s 0.000w 10 calls -New vector : 0.000u 0.000s 0.000w 10 calls -HF: Form C : 0.000u 0.000s 0.000w 10 calls - --------------------------------------------------------------------------------------- -V: Grid : 0.117u 0.000s 0.017w 1 calls -DFH: sparsity prep : 0.017u 0.000s 0.177w 1 calls -DFH: initialize() : 0.233u 0.033s 0.080w 1 calls -| DFH: AO Construction : 0.017u 0.000s 0.001w 1 calls -| DFH: AO-Met. Contraction : 0.000u 0.000s 0.000w 1 calls -HF: Form core H : 0.100u 0.000s 0.019w 1 calls -HF: Form S/X : 0.000u 0.000s 0.000w 1 calls -HF: Guess : 1.117u 0.000s 0.170w 1 calls -| SAD Guess : 1.050u 0.000s 0.160w 1 calls -HF: Form G : 1.833u 0.017s 0.281w 11 calls -| RV: Form V : 1.767u 0.017s 0.270w 11 calls -| | Properties : 0.098p 6039 calls -| | Functional : 0.866p 6039 calls -| | V_xc : 0.106p 6039 calls -| JK: D : 0.000u 0.000s 0.000w 11 calls -| JK: USO2AO : 0.000u 0.000s 0.000w 11 calls -| JK: JK : 0.000u 0.000s 0.001w 11 calls -| | DFH: compute_JK() : 0.000u 0.000s 0.001w 11 calls -| | | DFH: Grabbing AOs : 0.000u 0.000s 0.000w 11 calls -| | | DFH: compute_J : 0.000u 0.000s 0.000w 11 calls -| | | DFH: compute_K : 0.000u 0.000s 0.000w 11 calls -| JK: AO2USO : 0.000u 0.000s 0.000w 11 calls -HF: Form F : 0.000u 0.000s 0.000w 11 calls -HF: Form D : 0.000u 0.000s 0.000w 11 calls -HF: DIIS : 0.033u 0.000s 0.006w 10 calls -| DIISManager::add_entry : 0.000u 0.000s 0.001w 10 calls -| DIISManager::extrapolate : 0.000u 0.000s 0.001w 10 calls -| | bMatrix setup : 0.000u 0.000s 0.000w 10 calls -| | bMatrix pseudoinverse : 0.000u 0.000s 0.000w 10 calls -| | New vector : 0.000u 0.000s 0.000w 10 calls -HF: Form C : 0.000u 0.000s 0.000w 10 calls - -************************************************************************************** diff --git a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step3/DispsInit/10/input.dat b/Example/1_H2O/psi4/CMA_0A/manual_submission/Step3/DispsInit/10/input.dat deleted file mode 100644 index f92cfb9e..00000000 --- a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step3/DispsInit/10/input.dat +++ /dev/null @@ -1,24 +0,0 @@ -# o-Benzyne preliminary computations - -memory 14 gb - -molecule { - 0 1 - units bohr - H 0.0000000000 -1.4349429935 0.9968712246 - O 0.0000000000 0.0049637879 -0.1234914625 - H 0.0000000000 1.4299792057 0.9929638579 -} - -set { - basis 6-31g* - reference rhf - e_convergence 10 - d_convergence 10 - r_convergence 8 - maxiter 300 - freeze_core True -} - -e, wfn = energy('b3lyp', return_wfn = True) -psi4.print_out('Giraffe The Energy is %.12f \n'%(e)) diff --git a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step3/DispsInit/10/output.dat b/Example/1_H2O/psi4/CMA_0A/manual_submission/Step3/DispsInit/10/output.dat deleted file mode 100644 index ec4ab8e0..00000000 --- a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step3/DispsInit/10/output.dat +++ /dev/null @@ -1,325 +0,0 @@ - - ----------------------------------------------------------------------- - Psi4: An Open-Source Ab Initio Electronic Structure Package - Psi4 1.4a2.dev629 - - Git: Rev {master} 2938fc2 dirty - - - D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, - M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, - A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, - R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, - J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, - B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, - K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, - F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, - J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 - - Additional Code Authors - E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, - J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, - P. Verma, and M. H. Lechner - - Previous Authors, Complete List of Code Contributors, - and Citations for Specific Modules - https://github.com/psi4/psi4/blob/master/codemeta.json - https://github.com/psi4/psi4/graphs/contributors - http://psicode.org/psi4manual/master/introduction.html#citing-psifour - - ----------------------------------------------------------------------- - - - Psi4 started on: Saturday, 22 October 2022 01:52AM - - Process ID: 27414 - Host: n082 - PSIDATADIR: /opt/psi/4/master/share/psi4 - Memory: 500.0 MiB - Threads: 4 - - ==> Input File <== - --------------------------------------------------------------------------- -# o-Benzyne preliminary computations - -memory 14 gb - -molecule { - 0 1 - units bohr - H 0.0000000000 -1.4349429935 0.9968712246 - O 0.0000000000 0.0049637879 -0.1234914625 - H 0.0000000000 1.4299792057 0.9929638579 -} - -set { - basis 6-31g* - reference rhf - e_convergence 10 - d_convergence 10 - r_convergence 8 - maxiter 300 - freeze_core True -} - -e, wfn = energy('b3lyp', return_wfn = True) -psi4.print_out('Giraffe The Energy is %.12f \n'%(e)) --------------------------------------------------------------------------- - - Memory set to 13.039 GiB by Python driver. - -Scratch directory: /tmp/794765.10.gen6.q/ - -*** tstart() called on n082 -*** at Sat Oct 22 01:52:07 2022 - - => Loading Basis Set <= - - Name: 6-31G* - Role: ORBITAL - Keyword: BASIS - atoms 1, 3 entry H line 44 file /opt/psi/4/master/share/psi4/basis/6-31gs.gbs - atoms 2 entry O line 145 file /opt/psi/4/master/share/psi4/basis/6-31gs.gbs - - - --------------------------------------------------------- - SCF - by Justin Turney, Rob Parrish, Andy Simmonett - and Daniel G. A. Smith - RKS Reference - 4 Threads, 13351 MiB Core - --------------------------------------------------------- - - ==> Geometry <== - - Molecular point group: cs - Full point group: Cs - - Geometry (in Bohr), charge = 0, multiplicity = 1: - - Center X Y Z Mass - ------------ ----------------- ----------------- ----------------- ----------------- - H 1.439073498865 -0.995196085161 0.000000000000 1.007825032230 - O -0.000833282535 0.125166601939 0.000000000000 15.994914619570 - H -1.425848700335 -0.991288718461 0.000000000000 1.007825032230 - - Running in cs symmetry. - - Rotational constants: A = 26.88839 B = 14.55391 C = 9.44280 [cm^-1] - Rotational constants: A = 806093.76746 B = 436315.19446 C = 283087.91202 [MHz] - Nuclear repulsion = 9.153168123508166 - - Charge = 0 - Multiplicity = 1 - Electrons = 10 - Nalpha = 5 - Nbeta = 5 - - ==> Algorithm <== - - SCF Algorithm Type is DF. - DIIS enabled. - MOM disabled. - Fractional occupation disabled. - Guess Type is SAD. - Energy threshold = 1.00e-10 - Density threshold = 1.00e-10 - Integral threshold = 0.00e+00 - - ==> Primary Basis <== - - Basis Set: 6-31G* - Blend: 6-31G* - Number of shells: 10 - Number of basis function: 19 - Number of Cartesian functions: 19 - Spherical Harmonics?: false - Max angular momentum: 2 - - ==> DFT Potential <== - - => Composite Functional: B3LYP <= - - B3LYP Hyb-GGA Exchange-Correlation Functional - - P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) - - Deriv = 1 - GGA = TRUE - Meta = FALSE - - Exchange Hybrid = TRUE - MP2 Hybrid = FALSE - - => Exchange Functionals <= - - 0.0800 Slater exchange - 0.7200 Becke 88 - - => Exact (HF) Exchange <= - - 0.2000 HF - - => Correlation Functionals <= - - 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) - 0.8100 Lee, Yang & Parr - - => Molecular Quadrature <= - - Radial Scheme = TREUTLER - Pruning Scheme = NONE - Nuclear Scheme = TREUTLER - - BS radius alpha = 1 - Pruning alpha = 1 - Radial Points = 75 - Spherical Points = 302 - Total Points = 65918 - Total Blocks = 559 - Max Points = 253 - Max Functions = 19 - Weights Tolerance = 1.00E-15 - - => Loading Basis Set <= - - Name: (6-31G* AUX) - Role: JKFIT - Keyword: DF_BASIS_SCF - atoms 1, 3 entry H line 51 file /opt/psi/4/master/share/psi4/basis/cc-pvdz-jkfit.gbs - atoms 2 entry O line 221 file /opt/psi/4/master/share/psi4/basis/cc-pvdz-jkfit.gbs - - ==> Integral Setup <== - - DFHelper Memory: AOs need 0.001 GiB; user supplied 9.743 GiB. Using in-core AOs. - - ==> MemDFJK: Density-Fitted J/K Matrices <== - - J tasked: Yes - K tasked: Yes - wK tasked: No - OpenMP threads: 4 - Memory [MiB]: 9976 - Algorithm: Core - Schwarz Cutoff: 1E-12 - Mask sparsity (%): 0.0000 - Fitting Condition: 1E-10 - - => Auxiliary Basis Set <= - - Basis Set: (6-31G* AUX) - Blend: CC-PVDZ-JKFIT - Number of shells: 42 - Number of basis function: 131 - Number of Cartesian functions: 131 - Spherical Harmonics?: false - Max angular momentum: 3 - - Cached 100.0% of DFT collocation blocks in 0.036 [GiB]. - - Minimum eigenvalue in the overlap matrix is 2.2446477884E-02. - Reciprocal condition number of the overlap matrix is 4.8092335648E-03. - Using symmetric orthogonalization. - - ==> Pre-Iterations <== - - SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). - - ------------------------- - Irrep Nso Nmo - ------------------------- - A' 15 15 - A" 4 4 - ------------------------- - Total 19 19 - ------------------------- - - ==> Iterations <== - - Total Energy Delta E RMS |[F,P]| - - @DF-RKS iter SAD: -76.11242142729691 -7.61124e+01 0.00000e+00 - @DF-RKS iter 1: -76.26246183868058 -1.50040e-01 4.06885e-02 DIIS - @DF-RKS iter 2: -76.11131988823601 1.51142e-01 5.76830e-02 DIIS - @DF-RKS iter 3: -76.40879088395600 -2.97471e-01 6.28839e-04 DIIS - @DF-RKS iter 4: -76.40883588949110 -4.50055e-05 1.68638e-04 DIIS - @DF-RKS iter 5: -76.40883820817271 -2.31868e-06 3.12201e-05 DIIS - @DF-RKS iter 6: -76.40883829469757 -8.65249e-08 1.00423e-06 DIIS - @DF-RKS iter 7: -76.40883829480413 -1.06553e-10 7.06098e-08 DIIS - @DF-RKS iter 8: -76.40883829480477 -6.39488e-13 2.13543e-08 DIIS - @DF-RKS iter 9: -76.40883829480481 -4.26326e-14 2.40464e-09 DIIS - @DF-RKS iter 10: -76.40883829480474 7.10543e-14 1.10349e-10 DIIS - @DF-RKS iter 11: -76.40883829480480 -5.68434e-14 4.97728e-12 DIIS - Energy and wave function converged. - - - ==> Post-Iterations <== - - Orbital Energies [Eh] - --------------------- - - Doubly Occupied: - - 1Ap -19.136755 2Ap -1.000604 3Ap -0.520435 - 4Ap -0.371897 1App -0.291570 - - Virtual: - - 5Ap 0.064568 6Ap 0.150743 7Ap 0.776952 - 8Ap 0.866852 2App 0.890812 9Ap 0.895675 - 10Ap 1.067891 11Ap 1.193173 12Ap 1.728856 - 3App 1.744661 4App 1.779347 13Ap 2.289032 - 14Ap 2.589878 15Ap 3.556194 - - Final Occupation by Irrep: - Ap App - DOCC [ 4, 1 ] - - @DF-RKS Final Energy: -76.40883829480480 - - => Energetics <= - - Nuclear Repulsion Energy = 9.1531681235081663 - One-Electron Energy = -123.0538746824283436 - Two-Electron Energy = 45.0523398253411358 - DFT Exchange-Correlation Energy = -7.5604715612257491 - Empirical Dispersion Energy = 0.0000000000000000 - VV10 Nonlocal Energy = 0.0000000000000000 - Total Energy = -76.4088382948047951 - -Computation Completed - - -Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] - -Properties computed using the SCF density matrix - - Nuclear Dipole Moment: [e a0] - X: 0.0066 Y: -0.9852 Z: 0.0000 - - Electronic Dipole Moment: [e a0] - X: -0.0039 Y: 0.1640 Z: 0.0000 - - Dipole Moment: [e a0] - X: 0.0026 Y: -0.8212 Z: 0.0000 Total: 0.8212 - - Dipole Moment: [D] - X: 0.0067 Y: -2.0872 Z: 0.0000 Total: 2.0872 - - -*** tstop() called on n082 at Sat Oct 22 01:52:08 2022 -Module time: - user time = 3.32 seconds = 0.06 minutes - system time = 0.04 seconds = 0.00 minutes - total time = 1 seconds = 0.02 minutes -Total time: - user time = 3.32 seconds = 0.06 minutes - system time = 0.04 seconds = 0.00 minutes - total time = 1 seconds = 0.02 minutes -Giraffe The Energy is -76.408838294805 - - Psi4 stopped on: Saturday, 22 October 2022 01:52AM - Psi4 wall time for execution: 0:00:00.89 - -*** Psi4 exiting successfully. Buy a developer a beer! diff --git a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step3/DispsInit/10/timer.dat b/Example/1_H2O/psi4/CMA_0A/manual_submission/Step3/DispsInit/10/timer.dat deleted file mode 100644 index 57f359d0..00000000 --- a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step3/DispsInit/10/timer.dat +++ /dev/null @@ -1,76 +0,0 @@ - -Host: n082 - -Timers On : Sat Oct 22 01:52:06 2022 -Timers Off: Sat Oct 22 01:52:08 2022 - -Wall Time: 1.88 seconds - - Time (seconds) -Module User System Wall Calls -V: Grid : 0.117u 0.000s 0.020w 1 calls -DFH: sparsity prep : 0.100u 0.000s 0.015w 1 calls -DFH: initialize() : 0.400u 0.017s 0.060w 1 calls -DFH: AO Construction : 0.000u 0.000s 0.001w 1 calls -DFH: AO-Met. Contraction : 0.017u 0.000s 0.000w 1 calls -HF: Form core H : 0.033u 0.000s 0.004w 1 calls -HF: Form S/X : 0.000u 0.000s 0.000w 1 calls -HF: Guess : 1.150u 0.000s 0.173w 1 calls -SAD Guess : 1.083u 0.000s 0.164w 1 calls -HF: Form G : 2.400u 0.000s 0.365w 12 calls -RV: Form V : 2.350u 0.000s 0.353w 12 calls -Properties : 0.139p 6708 calls -Functional : 1.115p 6708 calls -V_xc : 0.146p 6708 calls -JK: D : 0.000u 0.000s 0.000w 12 calls -JK: USO2AO : 0.000u 0.000s 0.000w 12 calls -JK: JK : 0.000u 0.000s 0.001w 12 calls -DFH: compute_JK() : 0.000u 0.000s 0.001w 12 calls -DFH: Grabbing AOs : 0.000u 0.000s 0.000w 12 calls -DFH: compute_J : 0.000u 0.000s 0.000w 12 calls -DFH: compute_K : 0.000u 0.000s 0.000w 12 calls -JK: AO2USO : 0.000u 0.000s 0.000w 12 calls -HF: Form F : 0.000u 0.000s 0.000w 12 calls -HF: Form D : 0.000u 0.000s 0.000w 12 calls -HF: DIIS : 0.033u 0.000s 0.007w 11 calls -DIISManager::add_entry : 0.000u 0.000s 0.002w 11 calls -DIISManager::extrapolate : 0.000u 0.000s 0.001w 11 calls -bMatrix setup : 0.000u 0.000s 0.000w 11 calls -bMatrix pseudoinverse : 0.000u 0.000s 0.000w 11 calls -New vector : 0.000u 0.000s 0.000w 11 calls -HF: Form C : 0.000u 0.000s 0.001w 11 calls - --------------------------------------------------------------------------------------- -V: Grid : 0.117u 0.000s 0.020w 1 calls -DFH: sparsity prep : 0.100u 0.000s 0.015w 1 calls -DFH: initialize() : 0.400u 0.017s 0.060w 1 calls -| DFH: AO Construction : 0.000u 0.000s 0.001w 1 calls -| DFH: AO-Met. Contraction : 0.017u 0.000s 0.000w 1 calls -HF: Form core H : 0.033u 0.000s 0.004w 1 calls -HF: Form S/X : 0.000u 0.000s 0.000w 1 calls -HF: Guess : 1.150u 0.000s 0.173w 1 calls -| SAD Guess : 1.083u 0.000s 0.164w 1 calls -HF: Form G : 2.400u 0.000s 0.365w 12 calls -| RV: Form V : 2.350u 0.000s 0.353w 12 calls -| | Properties : 0.139p 6708 calls -| | Functional : 1.115p 6708 calls -| | V_xc : 0.146p 6708 calls -| JK: D : 0.000u 0.000s 0.000w 12 calls -| JK: USO2AO : 0.000u 0.000s 0.000w 12 calls -| JK: JK : 0.000u 0.000s 0.001w 12 calls -| | DFH: compute_JK() : 0.000u 0.000s 0.001w 12 calls -| | | DFH: Grabbing AOs : 0.000u 0.000s 0.000w 12 calls -| | | DFH: compute_J : 0.000u 0.000s 0.000w 12 calls -| | | DFH: compute_K : 0.000u 0.000s 0.000w 12 calls -| JK: AO2USO : 0.000u 0.000s 0.000w 12 calls -HF: Form F : 0.000u 0.000s 0.000w 12 calls -HF: Form D : 0.000u 0.000s 0.000w 12 calls -HF: DIIS : 0.033u 0.000s 0.007w 11 calls -| DIISManager::add_entry : 0.000u 0.000s 0.002w 11 calls -| DIISManager::extrapolate : 0.000u 0.000s 0.001w 11 calls -| | bMatrix setup : 0.000u 0.000s 0.000w 11 calls -| | bMatrix pseudoinverse : 0.000u 0.000s 0.000w 11 calls -| | New vector : 0.000u 0.000s 0.000w 11 calls -HF: Form C : 0.000u 0.000s 0.001w 11 calls - -************************************************************************************** diff --git a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step3/DispsInit/11/input.dat b/Example/1_H2O/psi4/CMA_0A/manual_submission/Step3/DispsInit/11/input.dat deleted file mode 100644 index 1a8b5542..00000000 --- a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step3/DispsInit/11/input.dat +++ /dev/null @@ -1,24 +0,0 @@ -# o-Benzyne preliminary computations - -memory 14 gb - -molecule { - 0 1 - units bohr - H -0.0000000000 -1.4143086889 0.9949479985 - O 0.0000000000 -0.0049809420 -0.1274732469 - H 0.0000000000 1.4192896310 0.9988688684 -} - -set { - basis 6-31g* - reference rhf - e_convergence 10 - d_convergence 10 - r_convergence 8 - maxiter 300 - freeze_core True -} - -e, wfn = energy('b3lyp', return_wfn = True) -psi4.print_out('Giraffe The Energy is %.12f \n'%(e)) diff --git a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step3/DispsInit/11/output.dat b/Example/1_H2O/psi4/CMA_0A/manual_submission/Step3/DispsInit/11/output.dat deleted file mode 100644 index e692864c..00000000 --- a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step3/DispsInit/11/output.dat +++ /dev/null @@ -1,325 +0,0 @@ - - ----------------------------------------------------------------------- - Psi4: An Open-Source Ab Initio Electronic Structure Package - Psi4 1.4a2.dev629 - - Git: Rev {master} 2938fc2 dirty - - - D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, - M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, - A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, - R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, - J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, - B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, - K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, - F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, - J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 - - Additional Code Authors - E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, - J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, - P. Verma, and M. H. Lechner - - Previous Authors, Complete List of Code Contributors, - and Citations for Specific Modules - https://github.com/psi4/psi4/blob/master/codemeta.json - https://github.com/psi4/psi4/graphs/contributors - http://psicode.org/psi4manual/master/introduction.html#citing-psifour - - ----------------------------------------------------------------------- - - - Psi4 started on: Saturday, 22 October 2022 01:52AM - - Process ID: 21498 - Host: n091 - PSIDATADIR: /opt/psi/4/master/share/psi4 - Memory: 500.0 MiB - Threads: 4 - - ==> Input File <== - --------------------------------------------------------------------------- -# o-Benzyne preliminary computations - -memory 14 gb - -molecule { - 0 1 - units bohr - H -0.0000000000 -1.4143086889 0.9949479985 - O 0.0000000000 -0.0049809420 -0.1274732469 - H 0.0000000000 1.4192896310 0.9988688684 -} - -set { - basis 6-31g* - reference rhf - e_convergence 10 - d_convergence 10 - r_convergence 8 - maxiter 300 - freeze_core True -} - -e, wfn = energy('b3lyp', return_wfn = True) -psi4.print_out('Giraffe The Energy is %.12f \n'%(e)) --------------------------------------------------------------------------- - - Memory set to 13.039 GiB by Python driver. - -Scratch directory: /tmp/794765.11.gen6.q/ - -*** tstart() called on n091 -*** at Sat Oct 22 01:52:21 2022 - - => Loading Basis Set <= - - Name: 6-31G* - Role: ORBITAL - Keyword: BASIS - atoms 1, 3 entry H line 44 file /opt/psi/4/master/share/psi4/basis/6-31gs.gbs - atoms 2 entry O line 145 file /opt/psi/4/master/share/psi4/basis/6-31gs.gbs - - - --------------------------------------------------------- - SCF - by Justin Turney, Rob Parrish, Andy Simmonett - and Daniel G. A. Smith - RKS Reference - 4 Threads, 13351 MiB Core - --------------------------------------------------------- - - ==> Geometry <== - - Molecular point group: cs - Full point group: Cs - - Geometry (in Bohr), charge = 0, multiplicity = 1: - - Center X Y Z Mass - ------------ ----------------- ----------------- ----------------- ----------------- - H 1.410163909145 -0.996586212116 0.000000000000 1.007825032230 - O 0.000836162245 0.125835033284 0.000000000000 15.994914619570 - H -1.423434410755 -1.000507082016 0.000000000000 1.007825032230 - - Running in cs symmetry. - - Rotational constants: A = 26.60366 B = 14.87737 C = 9.54153 [cm^-1] - Rotational constants: A = 797557.53326 B = 446012.32376 C = 286047.85387 [MHz] - Nuclear repulsion = 9.198948478547386 - - Charge = 0 - Multiplicity = 1 - Electrons = 10 - Nalpha = 5 - Nbeta = 5 - - ==> Algorithm <== - - SCF Algorithm Type is DF. - DIIS enabled. - MOM disabled. - Fractional occupation disabled. - Guess Type is SAD. - Energy threshold = 1.00e-10 - Density threshold = 1.00e-10 - Integral threshold = 0.00e+00 - - ==> Primary Basis <== - - Basis Set: 6-31G* - Blend: 6-31G* - Number of shells: 10 - Number of basis function: 19 - Number of Cartesian functions: 19 - Spherical Harmonics?: false - Max angular momentum: 2 - - ==> DFT Potential <== - - => Composite Functional: B3LYP <= - - B3LYP Hyb-GGA Exchange-Correlation Functional - - P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) - - Deriv = 1 - GGA = TRUE - Meta = FALSE - - Exchange Hybrid = TRUE - MP2 Hybrid = FALSE - - => Exchange Functionals <= - - 0.0800 Slater exchange - 0.7200 Becke 88 - - => Exact (HF) Exchange <= - - 0.2000 HF - - => Correlation Functionals <= - - 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) - 0.8100 Lee, Yang & Parr - - => Molecular Quadrature <= - - Radial Scheme = TREUTLER - Pruning Scheme = NONE - Nuclear Scheme = TREUTLER - - BS radius alpha = 1 - Pruning alpha = 1 - Radial Points = 75 - Spherical Points = 302 - Total Points = 65910 - Total Blocks = 551 - Max Points = 256 - Max Functions = 19 - Weights Tolerance = 1.00E-15 - - => Loading Basis Set <= - - Name: (6-31G* AUX) - Role: JKFIT - Keyword: DF_BASIS_SCF - atoms 1, 3 entry H line 51 file /opt/psi/4/master/share/psi4/basis/cc-pvdz-jkfit.gbs - atoms 2 entry O line 221 file /opt/psi/4/master/share/psi4/basis/cc-pvdz-jkfit.gbs - - ==> Integral Setup <== - - DFHelper Memory: AOs need 0.001 GiB; user supplied 9.743 GiB. Using in-core AOs. - - ==> MemDFJK: Density-Fitted J/K Matrices <== - - J tasked: Yes - K tasked: Yes - wK tasked: No - OpenMP threads: 4 - Memory [MiB]: 9976 - Algorithm: Core - Schwarz Cutoff: 1E-12 - Mask sparsity (%): 0.0000 - Fitting Condition: 1E-10 - - => Auxiliary Basis Set <= - - Basis Set: (6-31G* AUX) - Blend: CC-PVDZ-JKFIT - Number of shells: 42 - Number of basis function: 131 - Number of Cartesian functions: 131 - Spherical Harmonics?: false - Max angular momentum: 3 - - Cached 100.0% of DFT collocation blocks in 0.036 [GiB]. - - Minimum eigenvalue in the overlap matrix is 2.2272390776E-02. - Reciprocal condition number of the overlap matrix is 4.7577297500E-03. - Using symmetric orthogonalization. - - ==> Pre-Iterations <== - - SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). - - ------------------------- - Irrep Nso Nmo - ------------------------- - A' 15 15 - A" 4 4 - ------------------------- - Total 19 19 - ------------------------- - - ==> Iterations <== - - Total Energy Delta E RMS |[F,P]| - - @DF-RKS iter SAD: -76.11686205109778 -7.61169e+01 0.00000e+00 - @DF-RKS iter 1: -76.26212249215190 -1.45260e-01 4.07502e-02 DIIS - @DF-RKS iter 2: -76.11327156898126 1.48851e-01 5.75451e-02 DIIS - @DF-RKS iter 3: -76.40861177981324 -2.95340e-01 6.11778e-04 DIIS - @DF-RKS iter 4: -76.40865451309303 -4.27333e-05 1.65177e-04 DIIS - @DF-RKS iter 5: -76.40865673292997 -2.21984e-06 3.07068e-05 DIIS - @DF-RKS iter 6: -76.40865681645337 -8.35234e-08 1.00291e-06 DIIS - @DF-RKS iter 7: -76.40865681655798 -1.04606e-10 6.64417e-08 DIIS - @DF-RKS iter 8: -76.40865681655855 -5.68434e-13 1.97205e-08 DIIS - @DF-RKS iter 9: -76.40865681655846 8.52651e-14 2.23734e-09 DIIS - @DF-RKS iter 10: -76.40865681655850 -4.26326e-14 1.05302e-10 DIIS - @DF-RKS iter 11: -76.40865681655849 1.42109e-14 4.65119e-12 DIIS - Energy and wave function converged. - - - ==> Post-Iterations <== - - Orbital Energies [Eh] - --------------------- - - Doubly Occupied: - - 1Ap -19.136439 2Ap -1.003448 3Ap -0.520590 - 4Ap -0.374082 1App -0.292217 - - Virtual: - - 5Ap 0.065652 6Ap 0.152145 7Ap 0.775540 - 8Ap 0.872712 2App 0.890560 9Ap 0.898346 - 10Ap 1.068268 11Ap 1.197200 12Ap 1.725055 - 3App 1.744352 4App 1.777526 13Ap 2.294402 - 14Ap 2.596188 15Ap 3.556852 - - Final Occupation by Irrep: - Ap App - DOCC [ 4, 1 ] - - @DF-RKS Final Energy: -76.40865681655849 - - => Energetics <= - - Nuclear Repulsion Energy = 9.1989484785473863 - One-Electron Energy = -123.1316772598865867 - Two-Electron Energy = 45.0879760556134741 - DFT Exchange-Correlation Energy = -7.5639040908327830 - Empirical Dispersion Energy = 0.0000000000000000 - VV10 Nonlocal Energy = 0.0000000000000000 - Total Energy = -76.4086568165585049 - -Computation Completed - - -Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] - -Properties computed using the SCF density matrix - - Nuclear Dipole Moment: [e a0] - X: -0.0066 Y: -0.9904 Z: 0.0000 - - Electronic Dipole Moment: [e a0] - X: 0.0039 Y: 0.1644 Z: 0.0000 - - Dipole Moment: [e a0] - X: -0.0026 Y: -0.8260 Z: 0.0000 Total: 0.8260 - - Dipole Moment: [D] - X: -0.0067 Y: -2.0996 Z: 0.0000 Total: 2.0996 - - -*** tstop() called on n091 at Sat Oct 22 01:52:22 2022 -Module time: - user time = 3.01 seconds = 0.05 minutes - system time = 0.05 seconds = 0.00 minutes - total time = 1 seconds = 0.02 minutes -Total time: - user time = 3.01 seconds = 0.05 minutes - system time = 0.05 seconds = 0.00 minutes - total time = 1 seconds = 0.02 minutes -Giraffe The Energy is -76.408656816558 - - Psi4 stopped on: Saturday, 22 October 2022 01:52AM - Psi4 wall time for execution: 0:00:00.81 - -*** Psi4 exiting successfully. Buy a developer a beer! diff --git a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step3/DispsInit/11/timer.dat b/Example/1_H2O/psi4/CMA_0A/manual_submission/Step3/DispsInit/11/timer.dat deleted file mode 100644 index 9e7e29d9..00000000 --- a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step3/DispsInit/11/timer.dat +++ /dev/null @@ -1,76 +0,0 @@ - -Host: n091 - -Timers On : Sat Oct 22 01:52:20 2022 -Timers Off: Sat Oct 22 01:52:22 2022 - -Wall Time: 1.58 seconds - - Time (seconds) -Module User System Wall Calls -V: Grid : 0.100u 0.000s 0.017w 1 calls -DFH: sparsity prep : 0.100u 0.000s 0.015w 1 calls -DFH: initialize() : 0.350u 0.033s 0.057w 1 calls -DFH: AO Construction : 0.000u 0.000s 0.001w 1 calls -DFH: AO-Met. Contraction : 0.000u 0.000s 0.000w 1 calls -HF: Form core H : 0.017u 0.000s 0.004w 1 calls -HF: Form S/X : 0.000u 0.000s 0.000w 1 calls -HF: Guess : 1.117u 0.000s 0.169w 1 calls -SAD Guess : 1.050u 0.000s 0.160w 1 calls -HF: Form G : 2.017u 0.000s 0.309w 12 calls -RV: Form V : 1.933u 0.000s 0.298w 12 calls -Properties : 0.107p 6612 calls -Functional : 0.955p 6612 calls -V_xc : 0.116p 6612 calls -JK: D : 0.000u 0.000s 0.000w 12 calls -JK: USO2AO : 0.000u 0.000s 0.000w 12 calls -JK: JK : 0.000u 0.000s 0.001w 12 calls -DFH: compute_JK() : 0.000u 0.000s 0.001w 12 calls -DFH: Grabbing AOs : 0.000u 0.000s 0.000w 12 calls -DFH: compute_J : 0.000u 0.000s 0.000w 12 calls -DFH: compute_K : 0.000u 0.000s 0.000w 12 calls -JK: AO2USO : 0.017u 0.000s 0.000w 12 calls -HF: Form F : 0.000u 0.000s 0.000w 12 calls -HF: Form D : 0.000u 0.000s 0.000w 12 calls -HF: DIIS : 0.067u 0.000s 0.006w 11 calls -DIISManager::add_entry : 0.017u 0.000s 0.002w 11 calls -DIISManager::extrapolate : 0.000u 0.000s 0.001w 11 calls -bMatrix setup : 0.000u 0.000s 0.000w 11 calls -bMatrix pseudoinverse : 0.000u 0.000s 0.000w 11 calls -New vector : 0.000u 0.000s 0.000w 11 calls -HF: Form C : 0.000u 0.000s 0.001w 11 calls - --------------------------------------------------------------------------------------- -V: Grid : 0.100u 0.000s 0.017w 1 calls -DFH: sparsity prep : 0.100u 0.000s 0.015w 1 calls -DFH: initialize() : 0.350u 0.033s 0.057w 1 calls -| DFH: AO Construction : 0.000u 0.000s 0.001w 1 calls -| DFH: AO-Met. Contraction : 0.000u 0.000s 0.000w 1 calls -HF: Form core H : 0.017u 0.000s 0.004w 1 calls -HF: Form S/X : 0.000u 0.000s 0.000w 1 calls -HF: Guess : 1.117u 0.000s 0.169w 1 calls -| SAD Guess : 1.050u 0.000s 0.160w 1 calls -HF: Form G : 2.017u 0.000s 0.309w 12 calls -| RV: Form V : 1.933u 0.000s 0.298w 12 calls -| | Properties : 0.107p 6612 calls -| | Functional : 0.955p 6612 calls -| | V_xc : 0.116p 6612 calls -| JK: D : 0.000u 0.000s 0.000w 12 calls -| JK: USO2AO : 0.000u 0.000s 0.000w 12 calls -| JK: JK : 0.000u 0.000s 0.001w 12 calls -| | DFH: compute_JK() : 0.000u 0.000s 0.001w 12 calls -| | | DFH: Grabbing AOs : 0.000u 0.000s 0.000w 12 calls -| | | DFH: compute_J : 0.000u 0.000s 0.000w 12 calls -| | | DFH: compute_K : 0.000u 0.000s 0.000w 12 calls -| JK: AO2USO : 0.017u 0.000s 0.000w 12 calls -HF: Form F : 0.000u 0.000s 0.000w 12 calls -HF: Form D : 0.000u 0.000s 0.000w 12 calls -HF: DIIS : 0.067u 0.000s 0.006w 11 calls -| DIISManager::add_entry : 0.017u 0.000s 0.002w 11 calls -| DIISManager::extrapolate : 0.000u 0.000s 0.001w 11 calls -| | bMatrix setup : 0.000u 0.000s 0.000w 11 calls -| | bMatrix pseudoinverse : 0.000u 0.000s 0.000w 11 calls -| | New vector : 0.000u 0.000s 0.000w 11 calls -HF: Form C : 0.000u 0.000s 0.001w 11 calls - -************************************************************************************** diff --git a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step3/DispsInit/12/input.dat b/Example/1_H2O/psi4/CMA_0A/manual_submission/Step3/DispsInit/12/input.dat deleted file mode 100644 index b61e4769..00000000 --- a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step3/DispsInit/12/input.dat +++ /dev/null @@ -1,24 +0,0 @@ -# o-Benzyne preliminary computations - -memory 14 gb - -molecule { - 0 1 - units bohr - H 0.0000000000 -1.4324558849 0.9949211836 - O 0.0000000000 -0.0000000000 -0.1234987471 - H 0.0000000000 1.4324558849 0.9949211836 -} - -set { - basis 6-31g* - reference rhf - e_convergence 10 - d_convergence 10 - r_convergence 8 - maxiter 300 - freeze_core True -} - -e, wfn = energy('b3lyp', return_wfn = True) -psi4.print_out('Giraffe The Energy is %.12f \n'%(e)) diff --git a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step3/DispsInit/12/output.dat b/Example/1_H2O/psi4/CMA_0A/manual_submission/Step3/DispsInit/12/output.dat deleted file mode 100644 index c364e6f4..00000000 --- a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step3/DispsInit/12/output.dat +++ /dev/null @@ -1,326 +0,0 @@ - - ----------------------------------------------------------------------- - Psi4: An Open-Source Ab Initio Electronic Structure Package - Psi4 1.4a2.dev629 - - Git: Rev {master} 2938fc2 dirty - - - D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, - M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, - A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, - R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, - J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, - B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, - K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, - F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, - J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 - - Additional Code Authors - E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, - J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, - P. Verma, and M. H. Lechner - - Previous Authors, Complete List of Code Contributors, - and Citations for Specific Modules - https://github.com/psi4/psi4/blob/master/codemeta.json - https://github.com/psi4/psi4/graphs/contributors - http://psicode.org/psi4manual/master/introduction.html#citing-psifour - - ----------------------------------------------------------------------- - - - Psi4 started on: Saturday, 22 October 2022 01:52AM - - Process ID: 27507 - Host: n082 - PSIDATADIR: /opt/psi/4/master/share/psi4 - Memory: 500.0 MiB - Threads: 4 - - ==> Input File <== - --------------------------------------------------------------------------- -# o-Benzyne preliminary computations - -memory 14 gb - -molecule { - 0 1 - units bohr - H 0.0000000000 -1.4324558849 0.9949211836 - O 0.0000000000 -0.0000000000 -0.1234987471 - H 0.0000000000 1.4324558849 0.9949211836 -} - -set { - basis 6-31g* - reference rhf - e_convergence 10 - d_convergence 10 - r_convergence 8 - maxiter 300 - freeze_core True -} - -e, wfn = energy('b3lyp', return_wfn = True) -psi4.print_out('Giraffe The Energy is %.12f \n'%(e)) --------------------------------------------------------------------------- - - Memory set to 13.039 GiB by Python driver. - -Scratch directory: /tmp/794765.12.gen6.q/ - -*** tstart() called on n082 -*** at Sat Oct 22 01:52:22 2022 - - => Loading Basis Set <= - - Name: 6-31G* - Role: ORBITAL - Keyword: BASIS - atoms 1, 3 entry H line 44 file /opt/psi/4/master/share/psi4/basis/6-31gs.gbs - atoms 2 entry O line 145 file /opt/psi/4/master/share/psi4/basis/6-31gs.gbs - - - --------------------------------------------------------- - SCF - by Justin Turney, Rob Parrish, Andy Simmonett - and Daniel G. A. Smith - RKS Reference - 4 Threads, 13351 MiB Core - --------------------------------------------------------- - - ==> Geometry <== - - Molecular point group: c2v - Full point group: C2v - - Geometry (in Bohr), charge = 0, multiplicity = 1: - - Center X Y Z Mass - ------------ ----------------- ----------------- ----------------- ----------------- - H 0.000000000000 -1.432455884900 0.993252105873 1.007825032230 - O 0.000000000000 0.000000000000 -0.125167824827 15.994914619570 - H -0.000000000000 1.432455884900 0.993252105873 1.007825032230 - - Running in c2v symmetry. - - Rotational constants: A = 26.88529 B = 14.55515 C = 9.44293 [cm^-1] - Rotational constants: A = 806000.67357 B = 436352.31574 C = 283092.05469 [MHz] - Nuclear repulsion = 9.153036106710633 - - Charge = 0 - Multiplicity = 1 - Electrons = 10 - Nalpha = 5 - Nbeta = 5 - - ==> Algorithm <== - - SCF Algorithm Type is DF. - DIIS enabled. - MOM disabled. - Fractional occupation disabled. - Guess Type is SAD. - Energy threshold = 1.00e-10 - Density threshold = 1.00e-10 - Integral threshold = 0.00e+00 - - ==> Primary Basis <== - - Basis Set: 6-31G* - Blend: 6-31G* - Number of shells: 10 - Number of basis function: 19 - Number of Cartesian functions: 19 - Spherical Harmonics?: false - Max angular momentum: 2 - - ==> DFT Potential <== - - => Composite Functional: B3LYP <= - - B3LYP Hyb-GGA Exchange-Correlation Functional - - P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) - - Deriv = 1 - GGA = TRUE - Meta = FALSE - - Exchange Hybrid = TRUE - MP2 Hybrid = FALSE - - => Exchange Functionals <= - - 0.0800 Slater exchange - 0.7200 Becke 88 - - => Exact (HF) Exchange <= - - 0.2000 HF - - => Correlation Functionals <= - - 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) - 0.8100 Lee, Yang & Parr - - => Molecular Quadrature <= - - Radial Scheme = TREUTLER - Pruning Scheme = NONE - Nuclear Scheme = TREUTLER - - BS radius alpha = 1 - Pruning alpha = 1 - Radial Points = 75 - Spherical Points = 302 - Total Points = 65914 - Total Blocks = 548 - Max Points = 255 - Max Functions = 19 - Weights Tolerance = 1.00E-15 - - => Loading Basis Set <= - - Name: (6-31G* AUX) - Role: JKFIT - Keyword: DF_BASIS_SCF - atoms 1, 3 entry H line 51 file /opt/psi/4/master/share/psi4/basis/cc-pvdz-jkfit.gbs - atoms 2 entry O line 221 file /opt/psi/4/master/share/psi4/basis/cc-pvdz-jkfit.gbs - - ==> Integral Setup <== - - DFHelper Memory: AOs need 0.001 GiB; user supplied 9.743 GiB. Using in-core AOs. - - ==> MemDFJK: Density-Fitted J/K Matrices <== - - J tasked: Yes - K tasked: Yes - wK tasked: No - OpenMP threads: 4 - Memory [MiB]: 9976 - Algorithm: Core - Schwarz Cutoff: 1E-12 - Mask sparsity (%): 0.0000 - Fitting Condition: 1E-10 - - => Auxiliary Basis Set <= - - Basis Set: (6-31G* AUX) - Blend: CC-PVDZ-JKFIT - Number of shells: 42 - Number of basis function: 131 - Number of Cartesian functions: 131 - Spherical Harmonics?: false - Max angular momentum: 3 - - Cached 100.0% of DFT collocation blocks in 0.036 [GiB]. - - Minimum eigenvalue in the overlap matrix is 2.1660005424E-02. - Reciprocal condition number of the overlap matrix is 5.0740928117E-03. - Using symmetric orthogonalization. - - ==> Pre-Iterations <== - - SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). - - ------------------------- - Irrep Nso Nmo - ------------------------- - A1 10 10 - A2 1 1 - B1 3 3 - B2 5 5 - ------------------------- - Total 19 19 - ------------------------- - - ==> Iterations <== - - Total Energy Delta E RMS |[F,P]| - - @DF-RKS iter SAD: -76.11243664598263 -7.61124e+01 0.00000e+00 - @DF-RKS iter 1: -76.26250362380111 -1.50067e-01 5.43620e-02 DIIS - @DF-RKS iter 2: -76.11138741170038 1.51116e-01 7.70664e-02 DIIS - @DF-RKS iter 3: -76.40881844138102 -2.97431e-01 8.40072e-04 DIIS - @DF-RKS iter 4: -76.40886342300823 -4.49816e-05 2.25250e-04 DIIS - @DF-RKS iter 5: -76.40886573983838 -2.31683e-06 4.17051e-05 DIIS - @DF-RKS iter 6: -76.40886582633068 -8.64923e-08 1.33021e-06 DIIS - @DF-RKS iter 7: -76.40886582643589 -1.05203e-10 6.13141e-08 DIIS - @DF-RKS iter 8: -76.40886582643623 -3.41061e-13 8.45577e-09 DIIS - @DF-RKS iter 9: -76.40886582643627 -4.26326e-14 4.69177e-10 DIIS - @DF-RKS iter 10: -76.40886582643618 8.52651e-14 1.12225e-11 DIIS - Energy and wave function converged. - - - ==> Post-Iterations <== - - Orbital Energies [Eh] - --------------------- - - Doubly Occupied: - - 1A1 -19.136757 2A1 -1.000591 1B2 -0.520436 - 3A1 -0.371897 1B1 -0.291568 - - Virtual: - - 4A1 0.064589 2B2 0.150732 3B2 0.777039 - 5A1 0.866742 2B1 0.890812 6A1 0.895673 - 4B2 1.067867 7A1 1.193164 8A1 1.728858 - 1A2 1.744667 3B1 1.779344 9A1 2.289137 - 5B2 2.589755 10A1 3.556183 - - Final Occupation by Irrep: - A1 A2 B1 B2 - DOCC [ 3, 0, 1, 1 ] - - @DF-RKS Final Energy: -76.40886582643618 - - => Energetics <= - - Nuclear Repulsion Energy = 9.1530361067106334 - One-Electron Energy = -123.0536958799113449 - Two-Electron Energy = 45.0522548933041662 - DFT Exchange-Correlation Energy = -7.5604609465396413 - Empirical Dispersion Energy = 0.0000000000000000 - VV10 Nonlocal Energy = 0.0000000000000000 - Total Energy = -76.4088658264361840 - -Computation Completed - - -Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] - -Properties computed using the SCF density matrix - - Nuclear Dipole Moment: [e a0] - X: 0.0000 Y: 0.0000 Z: 0.9852 - - Electronic Dipole Moment: [e a0] - X: 0.0000 Y: 0.0000 Z: -0.1640 - - Dipole Moment: [e a0] - X: 0.0000 Y: 0.0000 Z: 0.8212 Total: 0.8212 - - Dipole Moment: [D] - X: 0.0000 Y: 0.0000 Z: 2.0872 Total: 2.0872 - - -*** tstop() called on n082 at Sat Oct 22 01:52:23 2022 -Module time: - user time = 2.95 seconds = 0.05 minutes - system time = 0.03 seconds = 0.00 minutes - total time = 1 seconds = 0.02 minutes -Total time: - user time = 2.95 seconds = 0.05 minutes - system time = 0.03 seconds = 0.00 minutes - total time = 1 seconds = 0.02 minutes -Giraffe The Energy is -76.408865826436 - - Psi4 stopped on: Saturday, 22 October 2022 01:52AM - Psi4 wall time for execution: 0:00:00.80 - -*** Psi4 exiting successfully. Buy a developer a beer! diff --git a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step3/DispsInit/12/timer.dat b/Example/1_H2O/psi4/CMA_0A/manual_submission/Step3/DispsInit/12/timer.dat deleted file mode 100644 index d11ff566..00000000 --- a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step3/DispsInit/12/timer.dat +++ /dev/null @@ -1,76 +0,0 @@ - -Host: n082 - -Timers On : Sat Oct 22 01:52:21 2022 -Timers Off: Sat Oct 22 01:52:23 2022 - -Wall Time: 1.83 seconds - - Time (seconds) -Module User System Wall Calls -V: Grid : 0.117u 0.000s 0.017w 1 calls -DFH: sparsity prep : 0.100u 0.000s 0.015w 1 calls -DFH: initialize() : 0.350u 0.017s 0.057w 1 calls -DFH: AO Construction : 0.017u 0.000s 0.001w 1 calls -DFH: AO-Met. Contraction : 0.000u 0.000s 0.000w 1 calls -HF: Form core H : 0.033u 0.000s 0.004w 1 calls -HF: Form S/X : 0.000u 0.000s 0.000w 1 calls -HF: Guess : 1.117u 0.017s 0.169w 1 calls -SAD Guess : 1.067u 0.017s 0.160w 1 calls -HF: Form G : 1.883u 0.000s 0.281w 11 calls -RV: Form V : 1.800u 0.000s 0.270w 11 calls -Properties : 0.099p 6028 calls -Functional : 0.863p 6028 calls -V_xc : 0.107p 6028 calls -JK: D : 0.000u 0.000s 0.000w 11 calls -JK: USO2AO : 0.017u 0.000s 0.000w 11 calls -JK: JK : 0.000u 0.000s 0.001w 11 calls -DFH: compute_JK() : 0.000u 0.000s 0.001w 11 calls -DFH: Grabbing AOs : 0.000u 0.000s 0.000w 11 calls -DFH: compute_J : 0.000u 0.000s 0.000w 11 calls -DFH: compute_K : 0.000u 0.000s 0.000w 11 calls -JK: AO2USO : 0.000u 0.000s 0.000w 11 calls -HF: Form F : 0.000u 0.000s 0.000w 11 calls -HF: Form D : 0.000u 0.000s 0.000w 11 calls -HF: DIIS : 0.033u 0.000s 0.006w 10 calls -DIISManager::add_entry : 0.017u 0.000s 0.001w 10 calls -DIISManager::extrapolate : 0.000u 0.000s 0.001w 10 calls -bMatrix setup : 0.000u 0.000s 0.000w 10 calls -bMatrix pseudoinverse : 0.000u 0.000s 0.000w 10 calls -New vector : 0.000u 0.000s 0.000w 10 calls -HF: Form C : 0.033u 0.000s 0.000w 10 calls - --------------------------------------------------------------------------------------- -V: Grid : 0.117u 0.000s 0.017w 1 calls -DFH: sparsity prep : 0.100u 0.000s 0.015w 1 calls -DFH: initialize() : 0.350u 0.017s 0.057w 1 calls -| DFH: AO Construction : 0.017u 0.000s 0.001w 1 calls -| DFH: AO-Met. Contraction : 0.000u 0.000s 0.000w 1 calls -HF: Form core H : 0.033u 0.000s 0.004w 1 calls -HF: Form S/X : 0.000u 0.000s 0.000w 1 calls -HF: Guess : 1.117u 0.017s 0.169w 1 calls -| SAD Guess : 1.067u 0.017s 0.160w 1 calls -HF: Form G : 1.883u 0.000s 0.281w 11 calls -| RV: Form V : 1.800u 0.000s 0.270w 11 calls -| | Properties : 0.099p 6028 calls -| | Functional : 0.863p 6028 calls -| | V_xc : 0.107p 6028 calls -| JK: D : 0.000u 0.000s 0.000w 11 calls -| JK: USO2AO : 0.017u 0.000s 0.000w 11 calls -| JK: JK : 0.000u 0.000s 0.001w 11 calls -| | DFH: compute_JK() : 0.000u 0.000s 0.001w 11 calls -| | | DFH: Grabbing AOs : 0.000u 0.000s 0.000w 11 calls -| | | DFH: compute_J : 0.000u 0.000s 0.000w 11 calls -| | | DFH: compute_K : 0.000u 0.000s 0.000w 11 calls -| JK: AO2USO : 0.000u 0.000s 0.000w 11 calls -HF: Form F : 0.000u 0.000s 0.000w 11 calls -HF: Form D : 0.000u 0.000s 0.000w 11 calls -HF: DIIS : 0.033u 0.000s 0.006w 10 calls -| DIISManager::add_entry : 0.017u 0.000s 0.001w 10 calls -| DIISManager::extrapolate : 0.000u 0.000s 0.001w 10 calls -| | bMatrix setup : 0.000u 0.000s 0.000w 10 calls -| | bMatrix pseudoinverse : 0.000u 0.000s 0.000w 10 calls -| | New vector : 0.000u 0.000s 0.000w 10 calls -HF: Form C : 0.033u 0.000s 0.000w 10 calls - -************************************************************************************** diff --git a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step3/DispsInit/13/input.dat b/Example/1_H2O/psi4/CMA_0A/manual_submission/Step3/DispsInit/13/input.dat deleted file mode 100644 index 8b302b84..00000000 --- a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step3/DispsInit/13/input.dat +++ /dev/null @@ -1,24 +0,0 @@ -# o-Benzyne preliminary computations - -memory 14 gb - -molecule { - 0 1 - units bohr - H -0.0000000000 -1.4167936339 0.9969121510 - O 0.0000000000 0.0000000000 -0.1274806819 - H 0.0000000000 1.4167936339 0.9969121510 -} - -set { - basis 6-31g* - reference rhf - e_convergence 10 - d_convergence 10 - r_convergence 8 - maxiter 300 - freeze_core True -} - -e, wfn = energy('b3lyp', return_wfn = True) -psi4.print_out('Giraffe The Energy is %.12f \n'%(e)) diff --git a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step3/DispsInit/13/output.dat b/Example/1_H2O/psi4/CMA_0A/manual_submission/Step3/DispsInit/13/output.dat deleted file mode 100644 index 266cb3a1..00000000 --- a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step3/DispsInit/13/output.dat +++ /dev/null @@ -1,326 +0,0 @@ - - ----------------------------------------------------------------------- - Psi4: An Open-Source Ab Initio Electronic Structure Package - Psi4 1.4a2.dev629 - - Git: Rev {master} 2938fc2 dirty - - - D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, - M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, - A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, - R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, - J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, - B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, - K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, - F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, - J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 - - Additional Code Authors - E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, - J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, - P. Verma, and M. H. Lechner - - Previous Authors, Complete List of Code Contributors, - and Citations for Specific Modules - https://github.com/psi4/psi4/blob/master/codemeta.json - https://github.com/psi4/psi4/graphs/contributors - http://psicode.org/psi4manual/master/introduction.html#citing-psifour - - ----------------------------------------------------------------------- - - - Psi4 started on: Saturday, 22 October 2022 01:52AM - - Process ID: 3273 - Host: n089 - PSIDATADIR: /opt/psi/4/master/share/psi4 - Memory: 500.0 MiB - Threads: 4 - - ==> Input File <== - --------------------------------------------------------------------------- -# o-Benzyne preliminary computations - -memory 14 gb - -molecule { - 0 1 - units bohr - H -0.0000000000 -1.4167936339 0.9969121510 - O 0.0000000000 0.0000000000 -0.1274806819 - H 0.0000000000 1.4167936339 0.9969121510 -} - -set { - basis 6-31g* - reference rhf - e_convergence 10 - d_convergence 10 - r_convergence 8 - maxiter 300 - freeze_core True -} - -e, wfn = energy('b3lyp', return_wfn = True) -psi4.print_out('Giraffe The Energy is %.12f \n'%(e)) --------------------------------------------------------------------------- - - Memory set to 13.039 GiB by Python driver. - -Scratch directory: /tmp/794765.13.gen6.q/ - -*** tstart() called on n089 -*** at Sat Oct 22 01:52:37 2022 - - => Loading Basis Set <= - - Name: 6-31G* - Role: ORBITAL - Keyword: BASIS - atoms 1, 3 entry H line 44 file /opt/psi/4/master/share/psi4/basis/6-31gs.gbs - atoms 2 entry O line 145 file /opt/psi/4/master/share/psi4/basis/6-31gs.gbs - - - --------------------------------------------------------- - SCF - by Justin Turney, Rob Parrish, Andy Simmonett - and Daniel G. A. Smith - RKS Reference - 4 Threads, 13351 MiB Core - --------------------------------------------------------- - - ==> Geometry <== - - Molecular point group: c2v - Full point group: C2v - - Geometry (in Bohr), charge = 0, multiplicity = 1: - - Center X Y Z Mass - ------------ ----------------- ----------------- ----------------- ----------------- - H 0.000000000000 -1.416793633900 0.998556551480 1.007825032230 - O 0.000000000000 0.000000000000 -0.125836281420 15.994914619570 - H -0.000000000000 1.416793633900 0.998556551480 1.007825032230 - - Running in c2v symmetry. - - Rotational constants: A = 26.60041 B = 14.87873 C = 9.54167 [cm^-1] - Rotational constants: A = 797460.28383 B = 446053.14263 C = 286052.13113 [MHz] - Nuclear repulsion = 9.198815327269104 - - Charge = 0 - Multiplicity = 1 - Electrons = 10 - Nalpha = 5 - Nbeta = 5 - - ==> Algorithm <== - - SCF Algorithm Type is DF. - DIIS enabled. - MOM disabled. - Fractional occupation disabled. - Guess Type is SAD. - Energy threshold = 1.00e-10 - Density threshold = 1.00e-10 - Integral threshold = 0.00e+00 - - ==> Primary Basis <== - - Basis Set: 6-31G* - Blend: 6-31G* - Number of shells: 10 - Number of basis function: 19 - Number of Cartesian functions: 19 - Spherical Harmonics?: false - Max angular momentum: 2 - - ==> DFT Potential <== - - => Composite Functional: B3LYP <= - - B3LYP Hyb-GGA Exchange-Correlation Functional - - P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) - - Deriv = 1 - GGA = TRUE - Meta = FALSE - - Exchange Hybrid = TRUE - MP2 Hybrid = FALSE - - => Exchange Functionals <= - - 0.0800 Slater exchange - 0.7200 Becke 88 - - => Exact (HF) Exchange <= - - 0.2000 HF - - => Correlation Functionals <= - - 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) - 0.8100 Lee, Yang & Parr - - => Molecular Quadrature <= - - Radial Scheme = TREUTLER - Pruning Scheme = NONE - Nuclear Scheme = TREUTLER - - BS radius alpha = 1 - Pruning alpha = 1 - Radial Points = 75 - Spherical Points = 302 - Total Points = 65914 - Total Blocks = 550 - Max Points = 254 - Max Functions = 19 - Weights Tolerance = 1.00E-15 - - => Loading Basis Set <= - - Name: (6-31G* AUX) - Role: JKFIT - Keyword: DF_BASIS_SCF - atoms 1, 3 entry H line 51 file /opt/psi/4/master/share/psi4/basis/cc-pvdz-jkfit.gbs - atoms 2 entry O line 221 file /opt/psi/4/master/share/psi4/basis/cc-pvdz-jkfit.gbs - - ==> Integral Setup <== - - DFHelper Memory: AOs need 0.001 GiB; user supplied 9.743 GiB. Using in-core AOs. - - ==> MemDFJK: Density-Fitted J/K Matrices <== - - J tasked: Yes - K tasked: Yes - wK tasked: No - OpenMP threads: 4 - Memory [MiB]: 9976 - Algorithm: Core - Schwarz Cutoff: 1E-12 - Mask sparsity (%): 0.0000 - Fitting Condition: 1E-10 - - => Auxiliary Basis Set <= - - Basis Set: (6-31G* AUX) - Blend: CC-PVDZ-JKFIT - Number of shells: 42 - Number of basis function: 131 - Number of Cartesian functions: 131 - Spherical Harmonics?: false - Max angular momentum: 3 - - Cached 100.0% of DFT collocation blocks in 0.036 [GiB]. - - Minimum eigenvalue in the overlap matrix is 2.1479232913E-02. - Reciprocal condition number of the overlap matrix is 5.0248152128E-03. - Using symmetric orthogonalization. - - ==> Pre-Iterations <== - - SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). - - ------------------------- - Irrep Nso Nmo - ------------------------- - A1 10 10 - A2 1 1 - B1 3 3 - B2 5 5 - ------------------------- - Total 19 19 - ------------------------- - - ==> Iterations <== - - Total Energy Delta E RMS |[F,P]| - - @DF-RKS iter SAD: -76.11687824934009 -7.61169e+01 0.00000e+00 - @DF-RKS iter 1: -76.26216523815678 -1.45287e-01 5.44444e-02 DIIS - @DF-RKS iter 2: -76.11333981101698 1.48825e-01 7.68822e-02 DIIS - @DF-RKS iter 3: -76.40864018821661 -2.95300e-01 8.17281e-04 DIIS - @DF-RKS iter 4: -76.40868289888124 -4.27107e-05 2.20628e-04 DIIS - @DF-RKS iter 5: -76.40868511699807 -2.21812e-06 4.10200e-05 DIIS - @DF-RKS iter 6: -76.40868520049243 -8.34944e-08 1.33014e-06 DIIS - @DF-RKS iter 7: -76.40868520059591 -1.03483e-10 6.03974e-08 DIIS - @DF-RKS iter 8: -76.40868520059628 -3.69482e-13 7.88181e-09 DIIS - @DF-RKS iter 9: -76.40868520059622 5.68434e-14 4.45504e-10 DIIS - @DF-RKS iter 10: -76.40868520059618 4.26326e-14 1.05900e-11 DIIS - Energy and wave function converged. - - - ==> Post-Iterations <== - - Orbital Energies [Eh] - --------------------- - - Doubly Occupied: - - 1A1 -19.136441 2A1 -1.003435 1B2 -0.520591 - 3A1 -0.374082 1B1 -0.292216 - - Virtual: - - 4A1 0.065672 2B2 0.152134 3B2 0.775620 - 5A1 0.872621 2B1 0.890560 6A1 0.898335 - 4B2 1.068241 7A1 1.197191 8A1 1.725057 - 1A2 1.744357 3B1 1.777523 9A1 2.294507 - 5B2 2.596064 10A1 3.556842 - - Final Occupation by Irrep: - A1 A2 B1 B2 - DOCC [ 3, 0, 1, 1 ] - - @DF-RKS Final Energy: -76.40868520059618 - - => Energetics <= - - Nuclear Repulsion Energy = 9.1988153272691040 - One-Electron Energy = -123.1314979977233008 - Two-Electron Energy = 45.0878908895092820 - DFT Exchange-Correlation Energy = -7.5638934196512668 - Empirical Dispersion Energy = 0.0000000000000000 - VV10 Nonlocal Energy = 0.0000000000000000 - Total Energy = -76.4086852005961816 - -Computation Completed - - -Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] - -Properties computed using the SCF density matrix - - Nuclear Dipole Moment: [e a0] - X: 0.0000 Y: 0.0000 Z: 0.9904 - - Electronic Dipole Moment: [e a0] - X: 0.0000 Y: 0.0000 Z: -0.1644 - - Dipole Moment: [e a0] - X: 0.0000 Y: 0.0000 Z: 0.8260 Total: 0.8260 - - Dipole Moment: [D] - X: 0.0000 Y: 0.0000 Z: 2.0996 Total: 2.0996 - - -*** tstop() called on n089 at Sat Oct 22 01:52:38 2022 -Module time: - user time = 2.97 seconds = 0.05 minutes - system time = 0.04 seconds = 0.00 minutes - total time = 1 seconds = 0.02 minutes -Total time: - user time = 2.97 seconds = 0.05 minutes - system time = 0.04 seconds = 0.00 minutes - total time = 1 seconds = 0.02 minutes -Giraffe The Energy is -76.408685200596 - - Psi4 stopped on: Saturday, 22 October 2022 01:52AM - Psi4 wall time for execution: 0:00:00.80 - -*** Psi4 exiting successfully. Buy a developer a beer! diff --git a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step3/DispsInit/13/timer.dat b/Example/1_H2O/psi4/CMA_0A/manual_submission/Step3/DispsInit/13/timer.dat deleted file mode 100644 index da09e2ec..00000000 --- a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step3/DispsInit/13/timer.dat +++ /dev/null @@ -1,76 +0,0 @@ - -Host: n089 - -Timers On : Sat Oct 22 01:52:36 2022 -Timers Off: Sat Oct 22 01:52:38 2022 - -Wall Time: 1.93 seconds - - Time (seconds) -Module User System Wall Calls -V: Grid : 0.117u 0.000s 0.018w 1 calls -DFH: sparsity prep : 0.100u 0.000s 0.015w 1 calls -DFH: initialize() : 0.350u 0.017s 0.057w 1 calls -DFH: AO Construction : 0.000u 0.000s 0.001w 1 calls -DFH: AO-Met. Contraction : 0.000u 0.000s 0.000w 1 calls -HF: Form core H : 0.017u 0.000s 0.004w 1 calls -HF: Form S/X : 0.000u 0.000s 0.000w 1 calls -HF: Guess : 1.133u 0.000s 0.169w 1 calls -SAD Guess : 1.067u 0.000s 0.160w 1 calls -HF: Form G : 1.900u 0.000s 0.284w 11 calls -RV: Form V : 1.800u 0.000s 0.272w 11 calls -Properties : 0.098p 6050 calls -Functional : 0.875p 6050 calls -V_xc : 0.106p 6050 calls -JK: D : 0.000u 0.000s 0.000w 11 calls -JK: USO2AO : 0.017u 0.000s 0.000w 11 calls -JK: JK : 0.000u 0.000s 0.001w 11 calls -DFH: compute_JK() : 0.000u 0.000s 0.001w 11 calls -DFH: Grabbing AOs : 0.000u 0.000s 0.000w 11 calls -DFH: compute_J : 0.000u 0.000s 0.000w 11 calls -DFH: compute_K : 0.000u 0.000s 0.000w 11 calls -JK: AO2USO : 0.000u 0.000s 0.000w 11 calls -HF: Form F : 0.000u 0.000s 0.000w 11 calls -HF: Form D : 0.000u 0.000s 0.000w 11 calls -HF: DIIS : 0.000u 0.000s 0.006w 10 calls -DIISManager::add_entry : 0.000u 0.000s 0.002w 10 calls -DIISManager::extrapolate : 0.000u 0.000s 0.001w 10 calls -bMatrix setup : 0.000u 0.000s 0.000w 10 calls -bMatrix pseudoinverse : 0.000u 0.000s 0.000w 10 calls -New vector : 0.000u 0.000s 0.000w 10 calls -HF: Form C : 0.017u 0.000s 0.000w 10 calls - --------------------------------------------------------------------------------------- -V: Grid : 0.117u 0.000s 0.018w 1 calls -DFH: sparsity prep : 0.100u 0.000s 0.015w 1 calls -DFH: initialize() : 0.350u 0.017s 0.057w 1 calls -| DFH: AO Construction : 0.000u 0.000s 0.001w 1 calls -| DFH: AO-Met. Contraction : 0.000u 0.000s 0.000w 1 calls -HF: Form core H : 0.017u 0.000s 0.004w 1 calls -HF: Form S/X : 0.000u 0.000s 0.000w 1 calls -HF: Guess : 1.133u 0.000s 0.169w 1 calls -| SAD Guess : 1.067u 0.000s 0.160w 1 calls -HF: Form G : 1.900u 0.000s 0.284w 11 calls -| RV: Form V : 1.800u 0.000s 0.272w 11 calls -| | Properties : 0.098p 6050 calls -| | Functional : 0.875p 6050 calls -| | V_xc : 0.106p 6050 calls -| JK: D : 0.000u 0.000s 0.000w 11 calls -| JK: USO2AO : 0.017u 0.000s 0.000w 11 calls -| JK: JK : 0.000u 0.000s 0.001w 11 calls -| | DFH: compute_JK() : 0.000u 0.000s 0.001w 11 calls -| | | DFH: Grabbing AOs : 0.000u 0.000s 0.000w 11 calls -| | | DFH: compute_J : 0.000u 0.000s 0.000w 11 calls -| | | DFH: compute_K : 0.000u 0.000s 0.000w 11 calls -| JK: AO2USO : 0.000u 0.000s 0.000w 11 calls -HF: Form F : 0.000u 0.000s 0.000w 11 calls -HF: Form D : 0.000u 0.000s 0.000w 11 calls -HF: DIIS : 0.000u 0.000s 0.006w 10 calls -| DIISManager::add_entry : 0.000u 0.000s 0.002w 10 calls -| DIISManager::extrapolate : 0.000u 0.000s 0.001w 10 calls -| | bMatrix setup : 0.000u 0.000s 0.000w 10 calls -| | bMatrix pseudoinverse : 0.000u 0.000s 0.000w 10 calls -| | New vector : 0.000u 0.000s 0.000w 10 calls -HF: Form C : 0.017u 0.000s 0.000w 10 calls - -************************************************************************************** diff --git a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step3/DispsInit/2/input.dat b/Example/1_H2O/psi4/CMA_0A/manual_submission/Step3/DispsInit/2/input.dat deleted file mode 100644 index 49b19717..00000000 --- a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step3/DispsInit/2/input.dat +++ /dev/null @@ -1,24 +0,0 @@ -# o-Benzyne preliminary computations - -memory 14 gb - -molecule { - 0 1 - units bohr - H 0.0000000000 -1.4236157650 0.9933244979 - O 0.0000000000 -0.0000000000 -0.1203053757 - H 0.0000000000 1.4236157650 0.9933244979 -} - -set { - basis 6-31g* - reference rhf - e_convergence 10 - d_convergence 10 - r_convergence 8 - maxiter 300 - freeze_core True -} - -e, wfn = energy('b3lyp', return_wfn = True) -psi4.print_out('Giraffe The Energy is %.12f \n'%(e)) diff --git a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step3/DispsInit/2/output.dat b/Example/1_H2O/psi4/CMA_0A/manual_submission/Step3/DispsInit/2/output.dat deleted file mode 100644 index 5ea04665..00000000 --- a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step3/DispsInit/2/output.dat +++ /dev/null @@ -1,326 +0,0 @@ - - ----------------------------------------------------------------------- - Psi4: An Open-Source Ab Initio Electronic Structure Package - Psi4 1.4a2.dev629 - - Git: Rev {master} 2938fc2 dirty - - - D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, - M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, - A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, - R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, - J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, - B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, - K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, - F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, - J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 - - Additional Code Authors - E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, - J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, - P. Verma, and M. H. Lechner - - Previous Authors, Complete List of Code Contributors, - and Citations for Specific Modules - https://github.com/psi4/psi4/blob/master/codemeta.json - https://github.com/psi4/psi4/graphs/contributors - http://psicode.org/psi4manual/master/introduction.html#citing-psifour - - ----------------------------------------------------------------------- - - - Psi4 started on: Saturday, 22 October 2022 01:50AM - - Process ID: 3084 - Host: n089 - PSIDATADIR: /opt/psi/4/master/share/psi4 - Memory: 500.0 MiB - Threads: 4 - - ==> Input File <== - --------------------------------------------------------------------------- -# o-Benzyne preliminary computations - -memory 14 gb - -molecule { - 0 1 - units bohr - H 0.0000000000 -1.4236157650 0.9933244979 - O 0.0000000000 -0.0000000000 -0.1203053757 - H 0.0000000000 1.4236157650 0.9933244979 -} - -set { - basis 6-31g* - reference rhf - e_convergence 10 - d_convergence 10 - r_convergence 8 - maxiter 300 - freeze_core True -} - -e, wfn = energy('b3lyp', return_wfn = True) -psi4.print_out('Giraffe The Energy is %.12f \n'%(e)) --------------------------------------------------------------------------- - - Memory set to 13.039 GiB by Python driver. - -Scratch directory: /tmp/794765.2.gen6.q/ - -*** tstart() called on n089 -*** at Sat Oct 22 01:50:55 2022 - - => Loading Basis Set <= - - Name: 6-31G* - Role: ORBITAL - Keyword: BASIS - atoms 1, 3 entry H line 44 file /opt/psi/4/master/share/psi4/basis/6-31gs.gbs - atoms 2 entry O line 145 file /opt/psi/4/master/share/psi4/basis/6-31gs.gbs - - - --------------------------------------------------------- - SCF - by Justin Turney, Rob Parrish, Andy Simmonett - and Daniel G. A. Smith - RKS Reference - 4 Threads, 13351 MiB Core - --------------------------------------------------------- - - ==> Geometry <== - - Molecular point group: c2v - Full point group: C2v - - Geometry (in Bohr), charge = 0, multiplicity = 1: - - Center X Y Z Mass - ------------ ----------------- ----------------- ----------------- ----------------- - H 0.000000000000 -1.423615765000 0.988998127406 1.007825032230 - O 0.000000000000 0.000000000000 -0.124631746194 15.994914619570 - H -0.000000000000 1.423615765000 0.988998127406 1.007825032230 - - Running in c2v symmetry. - - Rotational constants: A = 27.11707 B = 14.73647 C = 9.54782 [cm^-1] - Rotational constants: A = 812949.28827 B = 441788.30965 C = 286236.33538 [MHz] - Nuclear repulsion = 9.203498796733534 - - Charge = 0 - Multiplicity = 1 - Electrons = 10 - Nalpha = 5 - Nbeta = 5 - - ==> Algorithm <== - - SCF Algorithm Type is DF. - DIIS enabled. - MOM disabled. - Fractional occupation disabled. - Guess Type is SAD. - Energy threshold = 1.00e-10 - Density threshold = 1.00e-10 - Integral threshold = 0.00e+00 - - ==> Primary Basis <== - - Basis Set: 6-31G* - Blend: 6-31G* - Number of shells: 10 - Number of basis function: 19 - Number of Cartesian functions: 19 - Spherical Harmonics?: false - Max angular momentum: 2 - - ==> DFT Potential <== - - => Composite Functional: B3LYP <= - - B3LYP Hyb-GGA Exchange-Correlation Functional - - P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) - - Deriv = 1 - GGA = TRUE - Meta = FALSE - - Exchange Hybrid = TRUE - MP2 Hybrid = FALSE - - => Exchange Functionals <= - - 0.0800 Slater exchange - 0.7200 Becke 88 - - => Exact (HF) Exchange <= - - 0.2000 HF - - => Correlation Functionals <= - - 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) - 0.8100 Lee, Yang & Parr - - => Molecular Quadrature <= - - Radial Scheme = TREUTLER - Pruning Scheme = NONE - Nuclear Scheme = TREUTLER - - BS radius alpha = 1 - Pruning alpha = 1 - Radial Points = 75 - Spherical Points = 302 - Total Points = 65910 - Total Blocks = 548 - Max Points = 255 - Max Functions = 19 - Weights Tolerance = 1.00E-15 - - => Loading Basis Set <= - - Name: (6-31G* AUX) - Role: JKFIT - Keyword: DF_BASIS_SCF - atoms 1, 3 entry H line 51 file /opt/psi/4/master/share/psi4/basis/cc-pvdz-jkfit.gbs - atoms 2 entry O line 221 file /opt/psi/4/master/share/psi4/basis/cc-pvdz-jkfit.gbs - - ==> Integral Setup <== - - DFHelper Memory: AOs need 0.001 GiB; user supplied 9.743 GiB. Using in-core AOs. - - ==> MemDFJK: Density-Fitted J/K Matrices <== - - J tasked: Yes - K tasked: Yes - wK tasked: No - OpenMP threads: 4 - Memory [MiB]: 9976 - Algorithm: Core - Schwarz Cutoff: 1E-12 - Mask sparsity (%): 0.0000 - Fitting Condition: 1E-10 - - => Auxiliary Basis Set <= - - Basis Set: (6-31G* AUX) - Blend: CC-PVDZ-JKFIT - Number of shells: 42 - Number of basis function: 131 - Number of Cartesian functions: 131 - Spherical Harmonics?: false - Max angular momentum: 3 - - Cached 100.0% of DFT collocation blocks in 0.036 [GiB]. - - Minimum eigenvalue in the overlap matrix is 2.1461102083E-02. - Reciprocal condition number of the overlap matrix is 5.0186153941E-03. - Using symmetric orthogonalization. - - ==> Pre-Iterations <== - - SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). - - ------------------------- - Irrep Nso Nmo - ------------------------- - A1 10 10 - A2 1 1 - B1 3 3 - B2 5 5 - ------------------------- - Total 19 19 - ------------------------- - - ==> Iterations <== - - Total Energy Delta E RMS |[F,P]| - - @DF-RKS iter SAD: -76.11696848080190 -7.61170e+01 0.00000e+00 - @DF-RKS iter 1: -76.26211669683099 -1.45148e-01 5.44756e-02 DIIS - @DF-RKS iter 2: -76.11427207491442 1.47845e-01 7.67995e-02 DIIS - @DF-RKS iter 3: -76.40863413590355 -2.94362e-01 8.19845e-04 DIIS - @DF-RKS iter 4: -76.40867682780876 -4.26919e-05 2.21162e-04 DIIS - @DF-RKS iter 5: -76.40867905965227 -2.23184e-06 4.08235e-05 DIIS - @DF-RKS iter 6: -76.40867914217736 -8.25251e-08 1.29465e-06 DIIS - @DF-RKS iter 7: -76.40867914227630 -9.89360e-11 5.84971e-08 DIIS - @DF-RKS iter 8: -76.40867914227661 -3.12639e-13 7.79551e-09 DIIS - @DF-RKS iter 9: -76.40867914227658 2.84217e-14 4.42742e-10 DIIS - @DF-RKS iter 10: -76.40867914227660 -1.42109e-14 1.04101e-11 DIIS - Energy and wave function converged. - - - ==> Post-Iterations <== - - Orbital Energies [Eh] - --------------------- - - Doubly Occupied: - - 1A1 -19.135904 2A1 -1.003005 1B2 -0.522253 - 3A1 -0.372474 1B1 -0.291995 - - Virtual: - - 4A1 0.066003 2B2 0.152563 3B2 0.779007 - 5A1 0.871728 2B1 0.890750 6A1 0.897003 - 4B2 1.069102 7A1 1.194401 8A1 1.727329 - 1A2 1.743570 3B1 1.778390 9A1 2.295423 - 5B2 2.598699 10A1 3.558685 - - Final Occupation by Irrep: - A1 A2 B1 B2 - DOCC [ 3, 0, 1, 1 ] - - @DF-RKS Final Energy: -76.40867914227660 - - => Energetics <= - - Nuclear Repulsion Energy = 9.2034987967335340 - One-Electron Energy = -123.1427532519711576 - Two-Electron Energy = 45.0950101145540430 - DFT Exchange-Correlation Energy = -7.5644348015930296 - Empirical Dispersion Energy = 0.0000000000000000 - VV10 Nonlocal Energy = 0.0000000000000000 - Total Energy = -76.4086791422766112 - -Computation Completed - - -Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] - -Properties computed using the SCF density matrix - - Nuclear Dipole Moment: [e a0] - X: 0.0000 Y: 0.0000 Z: 0.9809 - - Electronic Dipole Moment: [e a0] - X: 0.0000 Y: 0.0000 Z: -0.1598 - - Dipole Moment: [e a0] - X: 0.0000 Y: 0.0000 Z: 0.8211 Total: 0.8211 - - Dipole Moment: [D] - X: 0.0000 Y: 0.0000 Z: 2.0870 Total: 2.0870 - - -*** tstop() called on n089 at Sat Oct 22 01:50:56 2022 -Module time: - user time = 3.30 seconds = 0.06 minutes - system time = 0.04 seconds = 0.00 minutes - total time = 1 seconds = 0.02 minutes -Total time: - user time = 3.30 seconds = 0.06 minutes - system time = 0.04 seconds = 0.00 minutes - total time = 1 seconds = 0.02 minutes -Giraffe The Energy is -76.408679142277 - - Psi4 stopped on: Saturday, 22 October 2022 01:50AM - Psi4 wall time for execution: 0:00:01.26 - -*** Psi4 exiting successfully. Buy a developer a beer! diff --git a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step3/DispsInit/2/timer.dat b/Example/1_H2O/psi4/CMA_0A/manual_submission/Step3/DispsInit/2/timer.dat deleted file mode 100644 index 039c6ba4..00000000 --- a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step3/DispsInit/2/timer.dat +++ /dev/null @@ -1,76 +0,0 @@ - -Host: n089 - -Timers On : Sat Oct 22 01:50:53 2022 -Timers Off: Sat Oct 22 01:50:56 2022 - -Wall Time: 3.07 seconds - - Time (seconds) -Module User System Wall Calls -V: Grid : 0.117u 0.000s 0.019w 1 calls -DFH: sparsity prep : 0.367u 0.017s 0.164w 1 calls -DFH: initialize() : 0.250u 0.017s 0.084w 1 calls -DFH: AO Construction : 0.000u 0.000s 0.001w 1 calls -DFH: AO-Met. Contraction : 0.000u 0.000s 0.000w 1 calls -HF: Form core H : 0.050u 0.000s 0.010w 1 calls -HF: Form S/X : 0.000u 0.000s 0.000w 1 calls -HF: Guess : 1.150u 0.000s 0.174w 1 calls -SAD Guess : 1.083u 0.000s 0.164w 1 calls -HF: Form G : 2.217u 0.017s 0.334w 11 calls -RV: Form V : 2.150u 0.017s 0.323w 11 calls -Properties : 0.128p 6028 calls -Functional : 1.018p 6028 calls -V_xc : 0.133p 6028 calls -JK: D : 0.000u 0.000s 0.000w 11 calls -JK: USO2AO : 0.000u 0.000s 0.000w 11 calls -JK: JK : 0.000u 0.000s 0.001w 11 calls -DFH: compute_JK() : 0.000u 0.000s 0.001w 11 calls -DFH: Grabbing AOs : 0.000u 0.000s 0.000w 11 calls -DFH: compute_J : 0.000u 0.000s 0.000w 11 calls -DFH: compute_K : 0.000u 0.000s 0.000w 11 calls -JK: AO2USO : 0.000u 0.000s 0.000w 11 calls -HF: Form F : 0.000u 0.000s 0.000w 11 calls -HF: Form D : 0.000u 0.000s 0.000w 11 calls -HF: DIIS : 0.000u 0.000s 0.006w 10 calls -DIISManager::add_entry : 0.000u 0.000s 0.001w 10 calls -DIISManager::extrapolate : 0.000u 0.000s 0.001w 10 calls -bMatrix setup : 0.000u 0.000s 0.000w 10 calls -bMatrix pseudoinverse : 0.000u 0.000s 0.000w 10 calls -New vector : 0.000u 0.000s 0.000w 10 calls -HF: Form C : 0.000u 0.000s 0.000w 10 calls - --------------------------------------------------------------------------------------- -V: Grid : 0.117u 0.000s 0.019w 1 calls -DFH: sparsity prep : 0.367u 0.017s 0.164w 1 calls -DFH: initialize() : 0.250u 0.017s 0.084w 1 calls -| DFH: AO Construction : 0.000u 0.000s 0.001w 1 calls -| DFH: AO-Met. Contraction : 0.000u 0.000s 0.000w 1 calls -HF: Form core H : 0.050u 0.000s 0.010w 1 calls -HF: Form S/X : 0.000u 0.000s 0.000w 1 calls -HF: Guess : 1.150u 0.000s 0.174w 1 calls -| SAD Guess : 1.083u 0.000s 0.164w 1 calls -HF: Form G : 2.217u 0.017s 0.334w 11 calls -| RV: Form V : 2.150u 0.017s 0.323w 11 calls -| | Properties : 0.128p 6028 calls -| | Functional : 1.018p 6028 calls -| | V_xc : 0.133p 6028 calls -| JK: D : 0.000u 0.000s 0.000w 11 calls -| JK: USO2AO : 0.000u 0.000s 0.000w 11 calls -| JK: JK : 0.000u 0.000s 0.001w 11 calls -| | DFH: compute_JK() : 0.000u 0.000s 0.001w 11 calls -| | | DFH: Grabbing AOs : 0.000u 0.000s 0.000w 11 calls -| | | DFH: compute_J : 0.000u 0.000s 0.000w 11 calls -| | | DFH: compute_K : 0.000u 0.000s 0.000w 11 calls -| JK: AO2USO : 0.000u 0.000s 0.000w 11 calls -HF: Form F : 0.000u 0.000s 0.000w 11 calls -HF: Form D : 0.000u 0.000s 0.000w 11 calls -HF: DIIS : 0.000u 0.000s 0.006w 10 calls -| DIISManager::add_entry : 0.000u 0.000s 0.001w 10 calls -| DIISManager::extrapolate : 0.000u 0.000s 0.001w 10 calls -| | bMatrix setup : 0.000u 0.000s 0.000w 10 calls -| | bMatrix pseudoinverse : 0.000u 0.000s 0.000w 10 calls -| | New vector : 0.000u 0.000s 0.000w 10 calls -HF: Form C : 0.000u 0.000s 0.000w 10 calls - -************************************************************************************** diff --git a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step3/DispsInit/3/input.dat b/Example/1_H2O/psi4/CMA_0A/manual_submission/Step3/DispsInit/3/input.dat deleted file mode 100644 index 41816798..00000000 --- a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step3/DispsInit/3/input.dat +++ /dev/null @@ -1,24 +0,0 @@ -# o-Benzyne preliminary computations - -memory 14 gb - -molecule { - 0 1 - units bohr - H -0.0000000000 -1.4256007002 0.9985291424 - O 0.0000000000 0.0000000000 -0.1307146648 - H 0.0000000000 1.4256007002 0.9985291424 -} - -set { - basis 6-31g* - reference rhf - e_convergence 10 - d_convergence 10 - r_convergence 8 - maxiter 300 - freeze_core True -} - -e, wfn = energy('b3lyp', return_wfn = True) -psi4.print_out('Giraffe The Energy is %.12f \n'%(e)) diff --git a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step3/DispsInit/3/output.dat b/Example/1_H2O/psi4/CMA_0A/manual_submission/Step3/DispsInit/3/output.dat deleted file mode 100644 index 7b2ee09e..00000000 --- a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step3/DispsInit/3/output.dat +++ /dev/null @@ -1,326 +0,0 @@ - - ----------------------------------------------------------------------- - Psi4: An Open-Source Ab Initio Electronic Structure Package - Psi4 1.4a2.dev629 - - Git: Rev {master} 2938fc2 dirty - - - D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, - M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, - A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, - R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, - J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, - B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, - K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, - F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, - J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 - - Additional Code Authors - E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, - J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, - P. Verma, and M. H. Lechner - - Previous Authors, Complete List of Code Contributors, - and Citations for Specific Modules - https://github.com/psi4/psi4/blob/master/codemeta.json - https://github.com/psi4/psi4/graphs/contributors - http://psicode.org/psi4manual/master/introduction.html#citing-psifour - - ----------------------------------------------------------------------- - - - Psi4 started on: Saturday, 22 October 2022 01:51AM - - Process ID: 27132 - Host: n082 - PSIDATADIR: /opt/psi/4/master/share/psi4 - Memory: 500.0 MiB - Threads: 4 - - ==> Input File <== - --------------------------------------------------------------------------- -# o-Benzyne preliminary computations - -memory 14 gb - -molecule { - 0 1 - units bohr - H -0.0000000000 -1.4256007002 0.9985291424 - O 0.0000000000 0.0000000000 -0.1307146648 - H 0.0000000000 1.4256007002 0.9985291424 -} - -set { - basis 6-31g* - reference rhf - e_convergence 10 - d_convergence 10 - r_convergence 8 - maxiter 300 - freeze_core True -} - -e, wfn = energy('b3lyp', return_wfn = True) -psi4.print_out('Giraffe The Energy is %.12f \n'%(e)) --------------------------------------------------------------------------- - - Memory set to 13.039 GiB by Python driver. - -Scratch directory: /tmp/794765.3.gen6.q/ - -*** tstart() called on n082 -*** at Sat Oct 22 01:51:10 2022 - - => Loading Basis Set <= - - Name: 6-31G* - Role: ORBITAL - Keyword: BASIS - atoms 1, 3 entry H line 44 file /opt/psi/4/master/share/psi4/basis/6-31gs.gbs - atoms 2 entry O line 145 file /opt/psi/4/master/share/psi4/basis/6-31gs.gbs - - - --------------------------------------------------------- - SCF - by Justin Turney, Rob Parrish, Andy Simmonett - and Daniel G. A. Smith - RKS Reference - 4 Threads, 13351 MiB Core - --------------------------------------------------------- - - ==> Geometry <== - - Molecular point group: c2v - Full point group: C2v - - Geometry (in Bohr), charge = 0, multiplicity = 1: - - Center X Y Z Mass - ------------ ----------------- ----------------- ----------------- ----------------- - H 0.000000000000 -1.425600700200 1.002864629606 1.007825032230 - O 0.000000000000 0.000000000000 -0.126379177594 15.994914619570 - H -0.000000000000 1.425600700200 1.002864629606 1.007825032230 - - Running in c2v symmetry. - - Rotational constants: A = 26.37236 B = 14.69546 C = 9.43693 [cm^-1] - Rotational constants: A = 790623.58425 B = 440558.91817 C = 282911.97306 [MHz] - Nuclear repulsion = 9.148409253809625 - - Charge = 0 - Multiplicity = 1 - Electrons = 10 - Nalpha = 5 - Nbeta = 5 - - ==> Algorithm <== - - SCF Algorithm Type is DF. - DIIS enabled. - MOM disabled. - Fractional occupation disabled. - Guess Type is SAD. - Energy threshold = 1.00e-10 - Density threshold = 1.00e-10 - Integral threshold = 0.00e+00 - - ==> Primary Basis <== - - Basis Set: 6-31G* - Blend: 6-31G* - Number of shells: 10 - Number of basis function: 19 - Number of Cartesian functions: 19 - Spherical Harmonics?: false - Max angular momentum: 2 - - ==> DFT Potential <== - - => Composite Functional: B3LYP <= - - B3LYP Hyb-GGA Exchange-Correlation Functional - - P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) - - Deriv = 1 - GGA = TRUE - Meta = FALSE - - Exchange Hybrid = TRUE - MP2 Hybrid = FALSE - - => Exchange Functionals <= - - 0.0800 Slater exchange - 0.7200 Becke 88 - - => Exact (HF) Exchange <= - - 0.2000 HF - - => Correlation Functionals <= - - 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) - 0.8100 Lee, Yang & Parr - - => Molecular Quadrature <= - - Radial Scheme = TREUTLER - Pruning Scheme = NONE - Nuclear Scheme = TREUTLER - - BS radius alpha = 1 - Pruning alpha = 1 - Radial Points = 75 - Spherical Points = 302 - Total Points = 65918 - Total Blocks = 549 - Max Points = 254 - Max Functions = 19 - Weights Tolerance = 1.00E-15 - - => Loading Basis Set <= - - Name: (6-31G* AUX) - Role: JKFIT - Keyword: DF_BASIS_SCF - atoms 1, 3 entry H line 51 file /opt/psi/4/master/share/psi4/basis/cc-pvdz-jkfit.gbs - atoms 2 entry O line 221 file /opt/psi/4/master/share/psi4/basis/cc-pvdz-jkfit.gbs - - ==> Integral Setup <== - - DFHelper Memory: AOs need 0.001 GiB; user supplied 9.743 GiB. Using in-core AOs. - - ==> MemDFJK: Density-Fitted J/K Matrices <== - - J tasked: Yes - K tasked: Yes - wK tasked: No - OpenMP threads: 4 - Memory [MiB]: 9976 - Algorithm: Core - Schwarz Cutoff: 1E-12 - Mask sparsity (%): 0.0000 - Fitting Condition: 1E-10 - - => Auxiliary Basis Set <= - - Basis Set: (6-31G* AUX) - Blend: CC-PVDZ-JKFIT - Number of shells: 42 - Number of basis function: 131 - Number of Cartesian functions: 131 - Spherical Harmonics?: false - Max angular momentum: 3 - - Cached 100.0% of DFT collocation blocks in 0.036 [GiB]. - - Minimum eigenvalue in the overlap matrix is 2.1678111370E-02. - Reciprocal condition number of the overlap matrix is 5.0803052541E-03. - Using symmetric orthogonalization. - - ==> Pre-Iterations <== - - SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). - - ------------------------- - Irrep Nso Nmo - ------------------------- - A1 10 10 - A2 1 1 - B1 3 3 - B2 5 5 - ------------------------- - Total 19 19 - ------------------------- - - ==> Iterations <== - - Total Energy Delta E RMS |[F,P]| - - @DF-RKS iter SAD: -76.11233503332438 -7.61123e+01 0.00000e+00 - @DF-RKS iter 1: -76.26254769572841 -1.50213e-01 5.43313e-02 DIIS - @DF-RKS iter 2: -76.11042940487593 1.52118e-01 7.71508e-02 DIIS - @DF-RKS iter 3: -76.40882375697214 -2.98394e-01 8.37465e-04 DIIS - @DF-RKS iter 4: -76.40886875773761 -4.50008e-05 2.24742e-04 DIIS - @DF-RKS iter 5: -76.40887106108869 -2.30335e-06 4.19075e-05 DIIS - @DF-RKS iter 6: -76.40887114860243 -8.75137e-08 1.36729e-06 DIIS - @DF-RKS iter 7: -76.40887114871265 -1.10219e-10 6.32699e-08 DIIS - @DF-RKS iter 8: -76.40887114871300 -3.55271e-13 8.53946e-09 DIIS - @DF-RKS iter 9: -76.40887114871305 -4.26326e-14 4.71941e-10 DIIS - @DF-RKS iter 10: -76.40887114871298 7.10543e-14 1.14137e-11 DIIS - Energy and wave function converged. - - - ==> Post-Iterations <== - - Orbital Energies [Eh] - --------------------- - - Doubly Occupied: - - 1A1 -19.137298 2A1 -1.001017 1B2 -0.518792 - 3A1 -0.373506 1B1 -0.291792 - - Virtual: - - 4A1 0.064269 2B2 0.150290 3B2 0.773686 - 5A1 0.867964 2B1 0.890619 6A1 0.896642 - 4B2 1.066985 7A1 1.195986 8A1 1.726599 - 1A2 1.745441 3B1 1.778481 9A1 2.288172 - 5B2 2.587185 10A1 3.554361 - - Final Occupation by Irrep: - A1 A2 B1 B2 - DOCC [ 3, 0, 1, 1 ] - - @DF-RKS Final Energy: -76.40887114871298 - - => Energetics <= - - Nuclear Repulsion Energy = 9.1484092538096249 - One-Electron Energy = -123.0425049088758271 - Two-Electron Energy = 45.0451477471102919 - DFT Exchange-Correlation Energy = -7.5599232407570751 - Empirical Dispersion Energy = 0.0000000000000000 - VV10 Nonlocal Energy = 0.0000000000000000 - Total Energy = -76.4088711487129757 - -Computation Completed - - -Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] - -Properties computed using the SCF density matrix - - Nuclear Dipole Moment: [e a0] - X: 0.0000 Y: 0.0000 Z: 0.9947 - - Electronic Dipole Moment: [e a0] - X: 0.0000 Y: 0.0000 Z: -0.1686 - - Dipole Moment: [e a0] - X: 0.0000 Y: 0.0000 Z: 0.8261 Total: 0.8261 - - Dipole Moment: [D] - X: 0.0000 Y: 0.0000 Z: 2.0998 Total: 2.0998 - - -*** tstop() called on n082 at Sat Oct 22 01:51:11 2022 -Module time: - user time = 3.09 seconds = 0.05 minutes - system time = 0.05 seconds = 0.00 minutes - total time = 1 seconds = 0.02 minutes -Total time: - user time = 3.09 seconds = 0.05 minutes - system time = 0.05 seconds = 0.00 minutes - total time = 1 seconds = 0.02 minutes -Giraffe The Energy is -76.408871148713 - - Psi4 stopped on: Saturday, 22 October 2022 01:51AM - Psi4 wall time for execution: 0:00:01.24 - -*** Psi4 exiting successfully. Buy a developer a beer! diff --git a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step3/DispsInit/3/timer.dat b/Example/1_H2O/psi4/CMA_0A/manual_submission/Step3/DispsInit/3/timer.dat deleted file mode 100644 index 6ce23057..00000000 --- a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step3/DispsInit/3/timer.dat +++ /dev/null @@ -1,76 +0,0 @@ - -Host: n082 - -Timers On : Sat Oct 22 01:51:08 2022 -Timers Off: Sat Oct 22 01:51:11 2022 - -Wall Time: 3.22 seconds - - Time (seconds) -Module User System Wall Calls -V: Grid : 0.117u 0.000s 0.017w 1 calls -DFH: sparsity prep : 0.367u 0.000s 0.163w 1 calls -DFH: initialize() : 0.233u 0.033s 0.092w 1 calls -DFH: AO Construction : 0.017u 0.000s 0.001w 1 calls -DFH: AO-Met. Contraction : 0.000u 0.000s 0.000w 1 calls -HF: Form core H : 0.133u 0.000s 0.025w 1 calls -HF: Form S/X : 0.000u 0.000s 0.000w 1 calls -HF: Guess : 1.117u 0.000s 0.170w 1 calls -SAD Guess : 1.067u 0.000s 0.160w 1 calls -HF: Form G : 1.883u 0.017s 0.282w 11 calls -RV: Form V : 1.817u 0.017s 0.271w 11 calls -Properties : 0.099p 6039 calls -Functional : 0.867p 6039 calls -V_xc : 0.107p 6039 calls -JK: D : 0.000u 0.000s 0.000w 11 calls -JK: USO2AO : 0.000u 0.000s 0.000w 11 calls -JK: JK : 0.000u 0.000s 0.001w 11 calls -DFH: compute_JK() : 0.000u 0.000s 0.001w 11 calls -DFH: Grabbing AOs : 0.000u 0.000s 0.000w 11 calls -DFH: compute_J : 0.000u 0.000s 0.000w 11 calls -DFH: compute_K : 0.000u 0.000s 0.000w 11 calls -JK: AO2USO : 0.000u 0.000s 0.000w 11 calls -HF: Form F : 0.000u 0.000s 0.000w 11 calls -HF: Form D : 0.000u 0.000s 0.000w 11 calls -HF: DIIS : 0.033u 0.000s 0.006w 10 calls -DIISManager::add_entry : 0.000u 0.000s 0.001w 10 calls -DIISManager::extrapolate : 0.000u 0.000s 0.001w 10 calls -bMatrix setup : 0.000u 0.000s 0.000w 10 calls -bMatrix pseudoinverse : 0.000u 0.000s 0.000w 10 calls -New vector : 0.000u 0.000s 0.000w 10 calls -HF: Form C : 0.000u 0.000s 0.000w 10 calls - --------------------------------------------------------------------------------------- -V: Grid : 0.117u 0.000s 0.017w 1 calls -DFH: sparsity prep : 0.367u 0.000s 0.163w 1 calls -DFH: initialize() : 0.233u 0.033s 0.092w 1 calls -| DFH: AO Construction : 0.017u 0.000s 0.001w 1 calls -| DFH: AO-Met. Contraction : 0.000u 0.000s 0.000w 1 calls -HF: Form core H : 0.133u 0.000s 0.025w 1 calls -HF: Form S/X : 0.000u 0.000s 0.000w 1 calls -HF: Guess : 1.117u 0.000s 0.170w 1 calls -| SAD Guess : 1.067u 0.000s 0.160w 1 calls -HF: Form G : 1.883u 0.017s 0.282w 11 calls -| RV: Form V : 1.817u 0.017s 0.271w 11 calls -| | Properties : 0.099p 6039 calls -| | Functional : 0.867p 6039 calls -| | V_xc : 0.107p 6039 calls -| JK: D : 0.000u 0.000s 0.000w 11 calls -| JK: USO2AO : 0.000u 0.000s 0.000w 11 calls -| JK: JK : 0.000u 0.000s 0.001w 11 calls -| | DFH: compute_JK() : 0.000u 0.000s 0.001w 11 calls -| | | DFH: Grabbing AOs : 0.000u 0.000s 0.000w 11 calls -| | | DFH: compute_J : 0.000u 0.000s 0.000w 11 calls -| | | DFH: compute_K : 0.000u 0.000s 0.000w 11 calls -| JK: AO2USO : 0.000u 0.000s 0.000w 11 calls -HF: Form F : 0.000u 0.000s 0.000w 11 calls -HF: Form D : 0.000u 0.000s 0.000w 11 calls -HF: DIIS : 0.033u 0.000s 0.006w 10 calls -| DIISManager::add_entry : 0.000u 0.000s 0.001w 10 calls -| DIISManager::extrapolate : 0.000u 0.000s 0.001w 10 calls -| | bMatrix setup : 0.000u 0.000s 0.000w 10 calls -| | bMatrix pseudoinverse : 0.000u 0.000s 0.000w 10 calls -| | New vector : 0.000u 0.000s 0.000w 10 calls -HF: Form C : 0.000u 0.000s 0.000w 10 calls - -************************************************************************************** diff --git a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step3/DispsInit/4/input.dat b/Example/1_H2O/psi4/CMA_0A/manual_submission/Step3/DispsInit/4/input.dat deleted file mode 100644 index 01d8781d..00000000 --- a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step3/DispsInit/4/input.dat +++ /dev/null @@ -1,24 +0,0 @@ -# o-Benzyne preliminary computations - -memory 14 gb - -molecule { - 0 1 - units bohr - H -0.0000000000 -1.4261040319 0.9952752756 - O 0.0000000000 0.0049657429 -0.1202980255 - H 0.0000000000 1.4211382889 0.9913663699 -} - -set { - basis 6-31g* - reference rhf - e_convergence 10 - d_convergence 10 - r_convergence 8 - maxiter 300 - freeze_core True -} - -e, wfn = energy('b3lyp', return_wfn = True) -psi4.print_out('Giraffe The Energy is %.12f \n'%(e)) diff --git a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step3/DispsInit/4/output.dat b/Example/1_H2O/psi4/CMA_0A/manual_submission/Step3/DispsInit/4/output.dat deleted file mode 100644 index ac200237..00000000 --- a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step3/DispsInit/4/output.dat +++ /dev/null @@ -1,325 +0,0 @@ - - ----------------------------------------------------------------------- - Psi4: An Open-Source Ab Initio Electronic Structure Package - Psi4 1.4a2.dev629 - - Git: Rev {master} 2938fc2 dirty - - - D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, - M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, - A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, - R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, - J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, - B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, - K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, - F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, - J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 - - Additional Code Authors - E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, - J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, - P. Verma, and M. H. Lechner - - Previous Authors, Complete List of Code Contributors, - and Citations for Specific Modules - https://github.com/psi4/psi4/blob/master/codemeta.json - https://github.com/psi4/psi4/graphs/contributors - http://psicode.org/psi4manual/master/introduction.html#citing-psifour - - ----------------------------------------------------------------------- - - - Psi4 started on: Saturday, 22 October 2022 01:51AM - - Process ID: 3180 - Host: n089 - PSIDATADIR: /opt/psi/4/master/share/psi4 - Memory: 500.0 MiB - Threads: 4 - - ==> Input File <== - --------------------------------------------------------------------------- -# o-Benzyne preliminary computations - -memory 14 gb - -molecule { - 0 1 - units bohr - H -0.0000000000 -1.4261040319 0.9952752756 - O 0.0000000000 0.0049657429 -0.1202980255 - H 0.0000000000 1.4211382889 0.9913663699 -} - -set { - basis 6-31g* - reference rhf - e_convergence 10 - d_convergence 10 - r_convergence 8 - maxiter 300 - freeze_core True -} - -e, wfn = energy('b3lyp', return_wfn = True) -psi4.print_out('Giraffe The Energy is %.12f \n'%(e)) --------------------------------------------------------------------------- - - Memory set to 13.039 GiB by Python driver. - -Scratch directory: /tmp/794765.4.gen6.q/ - -*** tstart() called on n089 -*** at Sat Oct 22 01:51:22 2022 - - => Loading Basis Set <= - - Name: 6-31G* - Role: ORBITAL - Keyword: BASIS - atoms 1, 3 entry H line 44 file /opt/psi/4/master/share/psi4/basis/6-31gs.gbs - atoms 2 entry O line 145 file /opt/psi/4/master/share/psi4/basis/6-31gs.gbs - - - --------------------------------------------------------- - SCF - by Justin Turney, Rob Parrish, Andy Simmonett - and Daniel G. A. Smith - RKS Reference - 4 Threads, 13351 MiB Core - --------------------------------------------------------- - - ==> Geometry <== - - Molecular point group: cs - Full point group: Cs - - Geometry (in Bohr), charge = 0, multiplicity = 1: - - Center X Y Z Mass - ------------ ----------------- ----------------- ----------------- ----------------- - H 1.430236164063 -0.990942788807 0.000000000000 1.007825032230 - O -0.000833610737 0.124630512293 0.000000000000 15.994914619570 - H -1.417006156737 -0.987033883107 0.000000000000 1.007825032230 - - Running in cs symmetry. - - Rotational constants: A = 27.12025 B = 14.73519 C = 9.54767 [cm^-1] - Rotational constants: A = 813044.72497 B = 441749.96307 C = 286232.06701 [MHz] - Nuclear repulsion = 9.203632476188968 - - Charge = 0 - Multiplicity = 1 - Electrons = 10 - Nalpha = 5 - Nbeta = 5 - - ==> Algorithm <== - - SCF Algorithm Type is DF. - DIIS enabled. - MOM disabled. - Fractional occupation disabled. - Guess Type is SAD. - Energy threshold = 1.00e-10 - Density threshold = 1.00e-10 - Integral threshold = 0.00e+00 - - ==> Primary Basis <== - - Basis Set: 6-31G* - Blend: 6-31G* - Number of shells: 10 - Number of basis function: 19 - Number of Cartesian functions: 19 - Spherical Harmonics?: false - Max angular momentum: 2 - - ==> DFT Potential <== - - => Composite Functional: B3LYP <= - - B3LYP Hyb-GGA Exchange-Correlation Functional - - P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) - - Deriv = 1 - GGA = TRUE - Meta = FALSE - - Exchange Hybrid = TRUE - MP2 Hybrid = FALSE - - => Exchange Functionals <= - - 0.0800 Slater exchange - 0.7200 Becke 88 - - => Exact (HF) Exchange <= - - 0.2000 HF - - => Correlation Functionals <= - - 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) - 0.8100 Lee, Yang & Parr - - => Molecular Quadrature <= - - Radial Scheme = TREUTLER - Pruning Scheme = NONE - Nuclear Scheme = TREUTLER - - BS radius alpha = 1 - Pruning alpha = 1 - Radial Points = 75 - Spherical Points = 302 - Total Points = 65914 - Total Blocks = 554 - Max Points = 256 - Max Functions = 19 - Weights Tolerance = 1.00E-15 - - => Loading Basis Set <= - - Name: (6-31G* AUX) - Role: JKFIT - Keyword: DF_BASIS_SCF - atoms 1, 3 entry H line 51 file /opt/psi/4/master/share/psi4/basis/cc-pvdz-jkfit.gbs - atoms 2 entry O line 221 file /opt/psi/4/master/share/psi4/basis/cc-pvdz-jkfit.gbs - - ==> Integral Setup <== - - DFHelper Memory: AOs need 0.001 GiB; user supplied 9.743 GiB. Using in-core AOs. - - ==> MemDFJK: Density-Fitted J/K Matrices <== - - J tasked: Yes - K tasked: Yes - wK tasked: No - OpenMP threads: 4 - Memory [MiB]: 9976 - Algorithm: Core - Schwarz Cutoff: 1E-12 - Mask sparsity (%): 0.0000 - Fitting Condition: 1E-10 - - => Auxiliary Basis Set <= - - Basis Set: (6-31G* AUX) - Blend: CC-PVDZ-JKFIT - Number of shells: 42 - Number of basis function: 131 - Number of Cartesian functions: 131 - Spherical Harmonics?: false - Max angular momentum: 3 - - Cached 100.0% of DFT collocation blocks in 0.036 [GiB]. - - Minimum eigenvalue in the overlap matrix is 2.2251854684E-02. - Reciprocal condition number of the overlap matrix is 4.7547262528E-03. - Using symmetric orthogonalization. - - ==> Pre-Iterations <== - - SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). - - ------------------------- - Irrep Nso Nmo - ------------------------- - A' 15 15 - A" 4 4 - ------------------------- - Total 19 19 - ------------------------- - - ==> Iterations <== - - Total Energy Delta E RMS |[F,P]| - - @DF-RKS iter SAD: -76.11695217269794 -7.61170e+01 0.00000e+00 - @DF-RKS iter 1: -76.26207376957753 -1.45122e-01 4.07735e-02 DIIS - @DF-RKS iter 2: -76.11420371470273 1.47870e-01 5.74832e-02 DIIS - @DF-RKS iter 3: -76.40860556987319 -2.94402e-01 6.13696e-04 DIIS - @DF-RKS iter 4: -76.40864828410857 -4.27142e-05 1.65575e-04 DIIS - @DF-RKS iter 5: -76.40865051763188 -2.23352e-06 3.05598e-05 DIIS - @DF-RKS iter 6: -76.40865060018641 -8.25545e-08 9.76429e-07 DIIS - @DF-RKS iter 7: -76.40865060028636 -9.99592e-11 6.55143e-08 DIIS - @DF-RKS iter 8: -76.40865060028693 -5.68434e-13 1.96436e-08 DIIS - @DF-RKS iter 9: -76.40865060028696 -2.84217e-14 2.21063e-09 DIIS - @DF-RKS iter 10: -76.40865060028690 5.68434e-14 1.04528e-10 DIIS - @DF-RKS iter 11: -76.40865060028700 -9.94760e-14 4.60498e-12 DIIS - Energy and wave function converged. - - - ==> Post-Iterations <== - - Orbital Energies [Eh] - --------------------- - - Doubly Occupied: - - 1Ap -19.135902 2Ap -1.003018 3Ap -0.522252 - 4Ap -0.372474 1App -0.291997 - - Virtual: - - 5Ap 0.065983 6Ap 0.152574 7Ap 0.778921 - 8Ap 0.871829 2App 0.890750 9Ap 0.897011 - 10Ap 1.069128 11Ap 1.194410 12Ap 1.727327 - 3App 1.743565 4App 1.778393 13Ap 2.295318 - 14Ap 2.598823 15Ap 3.558695 - - Final Occupation by Irrep: - Ap App - DOCC [ 4, 1 ] - - @DF-RKS Final Energy: -76.40865060028700 - - => Energetics <= - - Nuclear Repulsion Energy = 9.2036324761889681 - One-Electron Energy = -123.1429332108567820 - Two-Electron Energy = 45.0950956364937880 - DFT Exchange-Correlation Energy = -7.5644455021129744 - Empirical Dispersion Energy = 0.0000000000000000 - VV10 Nonlocal Energy = 0.0000000000000000 - Total Energy = -76.4086506002870038 - -Computation Completed - - -Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] - -Properties computed using the SCF density matrix - - Nuclear Dipole Moment: [e a0] - X: 0.0066 Y: -0.9809 Z: 0.0000 - - Electronic Dipole Moment: [e a0] - X: -0.0039 Y: 0.1598 Z: 0.0000 - - Dipole Moment: [e a0] - X: 0.0027 Y: -0.8211 Z: 0.0000 Total: 0.8211 - - Dipole Moment: [D] - X: 0.0068 Y: -2.0870 Z: 0.0000 Total: 2.0870 - - -*** tstop() called on n089 at Sat Oct 22 01:51:23 2022 -Module time: - user time = 3.03 seconds = 0.05 minutes - system time = 0.04 seconds = 0.00 minutes - total time = 1 seconds = 0.02 minutes -Total time: - user time = 3.03 seconds = 0.05 minutes - system time = 0.04 seconds = 0.00 minutes - total time = 1 seconds = 0.02 minutes -Giraffe The Energy is -76.408650600287 - - Psi4 stopped on: Saturday, 22 October 2022 01:51AM - Psi4 wall time for execution: 0:00:00.82 - -*** Psi4 exiting successfully. Buy a developer a beer! diff --git a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step3/DispsInit/4/timer.dat b/Example/1_H2O/psi4/CMA_0A/manual_submission/Step3/DispsInit/4/timer.dat deleted file mode 100644 index 2cc23f89..00000000 --- a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step3/DispsInit/4/timer.dat +++ /dev/null @@ -1,76 +0,0 @@ - -Host: n089 - -Timers On : Sat Oct 22 01:51:21 2022 -Timers Off: Sat Oct 22 01:51:23 2022 - -Wall Time: 1.90 seconds - - Time (seconds) -Module User System Wall Calls -V: Grid : 0.117u 0.017s 0.017w 1 calls -DFH: sparsity prep : 0.100u 0.000s 0.015w 1 calls -DFH: initialize() : 0.367u 0.017s 0.056w 1 calls -DFH: AO Construction : 0.017u 0.000s 0.001w 1 calls -DFH: AO-Met. Contraction : 0.000u 0.000s 0.000w 1 calls -HF: Form core H : 0.017u 0.000s 0.004w 1 calls -HF: Form S/X : 0.000u 0.000s 0.000w 1 calls -HF: Guess : 1.133u 0.017s 0.169w 1 calls -SAD Guess : 1.067u 0.017s 0.160w 1 calls -HF: Form G : 2.050u 0.000s 0.311w 12 calls -RV: Form V : 2.000u 0.000s 0.300w 12 calls -Properties : 0.107p 6648 calls -Functional : 0.964p 6648 calls -V_xc : 0.116p 6648 calls -JK: D : 0.000u 0.000s 0.000w 12 calls -JK: USO2AO : 0.000u 0.000s 0.000w 12 calls -JK: JK : 0.000u 0.000s 0.001w 12 calls -DFH: compute_JK() : 0.000u 0.000s 0.001w 12 calls -DFH: Grabbing AOs : 0.000u 0.000s 0.000w 12 calls -DFH: compute_J : 0.000u 0.000s 0.000w 12 calls -DFH: compute_K : 0.000u 0.000s 0.000w 12 calls -JK: AO2USO : 0.000u 0.000s 0.000w 12 calls -HF: Form F : 0.000u 0.000s 0.000w 12 calls -HF: Form D : 0.000u 0.000s 0.000w 12 calls -HF: DIIS : 0.050u 0.000s 0.006w 11 calls -DIISManager::add_entry : 0.000u 0.000s 0.001w 11 calls -DIISManager::extrapolate : 0.000u 0.000s 0.001w 11 calls -bMatrix setup : 0.000u 0.000s 0.000w 11 calls -bMatrix pseudoinverse : 0.000u 0.000s 0.000w 11 calls -New vector : 0.000u 0.000s 0.000w 11 calls -HF: Form C : 0.017u 0.000s 0.001w 11 calls - --------------------------------------------------------------------------------------- -V: Grid : 0.117u 0.017s 0.017w 1 calls -DFH: sparsity prep : 0.100u 0.000s 0.015w 1 calls -DFH: initialize() : 0.367u 0.017s 0.056w 1 calls -| DFH: AO Construction : 0.017u 0.000s 0.001w 1 calls -| DFH: AO-Met. Contraction : 0.000u 0.000s 0.000w 1 calls -HF: Form core H : 0.017u 0.000s 0.004w 1 calls -HF: Form S/X : 0.000u 0.000s 0.000w 1 calls -HF: Guess : 1.133u 0.017s 0.169w 1 calls -| SAD Guess : 1.067u 0.017s 0.160w 1 calls -HF: Form G : 2.050u 0.000s 0.311w 12 calls -| RV: Form V : 2.000u 0.000s 0.300w 12 calls -| | Properties : 0.107p 6648 calls -| | Functional : 0.964p 6648 calls -| | V_xc : 0.116p 6648 calls -| JK: D : 0.000u 0.000s 0.000w 12 calls -| JK: USO2AO : 0.000u 0.000s 0.000w 12 calls -| JK: JK : 0.000u 0.000s 0.001w 12 calls -| | DFH: compute_JK() : 0.000u 0.000s 0.001w 12 calls -| | | DFH: Grabbing AOs : 0.000u 0.000s 0.000w 12 calls -| | | DFH: compute_J : 0.000u 0.000s 0.000w 12 calls -| | | DFH: compute_K : 0.000u 0.000s 0.000w 12 calls -| JK: AO2USO : 0.000u 0.000s 0.000w 12 calls -HF: Form F : 0.000u 0.000s 0.000w 12 calls -HF: Form D : 0.000u 0.000s 0.000w 12 calls -HF: DIIS : 0.050u 0.000s 0.006w 11 calls -| DIISManager::add_entry : 0.000u 0.000s 0.001w 11 calls -| DIISManager::extrapolate : 0.000u 0.000s 0.001w 11 calls -| | bMatrix setup : 0.000u 0.000s 0.000w 11 calls -| | bMatrix pseudoinverse : 0.000u 0.000s 0.000w 11 calls -| | New vector : 0.000u 0.000s 0.000w 11 calls -HF: Form C : 0.017u 0.000s 0.001w 11 calls - -************************************************************************************** diff --git a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step3/DispsInit/5/input.dat b/Example/1_H2O/psi4/CMA_0A/manual_submission/Step3/DispsInit/5/input.dat deleted file mode 100644 index 425df4af..00000000 --- a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step3/DispsInit/5/input.dat +++ /dev/null @@ -1,24 +0,0 @@ -# o-Benzyne preliminary computations - -memory 14 gb - -molecule { - 0 1 - units bohr - H 0.0000000000 -1.4231165867 0.9965658223 - O 0.0000000000 -0.0049789132 -0.1307072976 - H 0.0000000000 1.4280954999 1.0004850952 -} - -set { - basis 6-31g* - reference rhf - e_convergence 10 - d_convergence 10 - r_convergence 8 - maxiter 300 - freeze_core True -} - -e, wfn = energy('b3lyp', return_wfn = True) -psi4.print_out('Giraffe The Energy is %.12f \n'%(e)) diff --git a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step3/DispsInit/5/output.dat b/Example/1_H2O/psi4/CMA_0A/manual_submission/Step3/DispsInit/5/output.dat deleted file mode 100644 index f3adcd3c..00000000 --- a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step3/DispsInit/5/output.dat +++ /dev/null @@ -1,325 +0,0 @@ - - ----------------------------------------------------------------------- - Psi4: An Open-Source Ab Initio Electronic Structure Package - Psi4 1.4a2.dev629 - - Git: Rev {master} 2938fc2 dirty - - - D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, - M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, - A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, - R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, - J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, - B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, - K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, - F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, - J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 - - Additional Code Authors - E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, - J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, - P. Verma, and M. H. Lechner - - Previous Authors, Complete List of Code Contributors, - and Citations for Specific Modules - https://github.com/psi4/psi4/blob/master/codemeta.json - https://github.com/psi4/psi4/graphs/contributors - http://psicode.org/psi4manual/master/introduction.html#citing-psifour - - ----------------------------------------------------------------------- - - - Psi4 started on: Saturday, 22 October 2022 01:51AM - - Process ID: 27228 - Host: n082 - PSIDATADIR: /opt/psi/4/master/share/psi4 - Memory: 500.0 MiB - Threads: 4 - - ==> Input File <== - --------------------------------------------------------------------------- -# o-Benzyne preliminary computations - -memory 14 gb - -molecule { - 0 1 - units bohr - H 0.0000000000 -1.4231165867 0.9965658223 - O 0.0000000000 -0.0049789132 -0.1307072976 - H 0.0000000000 1.4280954999 1.0004850952 -} - -set { - basis 6-31g* - reference rhf - e_convergence 10 - d_convergence 10 - r_convergence 8 - maxiter 300 - freeze_core True -} - -e, wfn = energy('b3lyp', return_wfn = True) -psi4.print_out('Giraffe The Energy is %.12f \n'%(e)) --------------------------------------------------------------------------- - - Memory set to 13.039 GiB by Python driver. - -Scratch directory: /tmp/794765.5.gen6.q/ - -*** tstart() called on n082 -*** at Sat Oct 22 01:51:37 2022 - - => Loading Basis Set <= - - Name: 6-31G* - Role: ORBITAL - Keyword: BASIS - atoms 1, 3 entry H line 44 file /opt/psi/4/master/share/psi4/basis/6-31gs.gbs - atoms 2 entry O line 145 file /opt/psi/4/master/share/psi4/basis/6-31gs.gbs - - - --------------------------------------------------------- - SCF - by Justin Turney, Rob Parrish, Andy Simmonett - and Daniel G. A. Smith - RKS Reference - 4 Threads, 13351 MiB Core - --------------------------------------------------------- - - ==> Geometry <== - - Molecular point group: cs - Full point group: Cs - - Geometry (in Bohr), charge = 0, multiplicity = 1: - - Center X Y Z Mass - ------------ ----------------- ----------------- ----------------- ----------------- - H 1.418973495160 -1.000895179060 0.000000000000 1.007825032230 - O 0.000835821660 0.126377940840 0.000000000000 15.994914619570 - H -1.432238591440 -1.004814451960 0.000000000000 1.007825032230 - - Running in cs symmetry. - - Rotational constants: A = 26.37553 B = 14.69415 C = 9.43679 [cm^-1] - Rotational constants: A = 790718.41235 B = 440519.41280 C = 282907.82137 [MHz] - Nuclear repulsion = 9.148540745930601 - - Charge = 0 - Multiplicity = 1 - Electrons = 10 - Nalpha = 5 - Nbeta = 5 - - ==> Algorithm <== - - SCF Algorithm Type is DF. - DIIS enabled. - MOM disabled. - Fractional occupation disabled. - Guess Type is SAD. - Energy threshold = 1.00e-10 - Density threshold = 1.00e-10 - Integral threshold = 0.00e+00 - - ==> Primary Basis <== - - Basis Set: 6-31G* - Blend: 6-31G* - Number of shells: 10 - Number of basis function: 19 - Number of Cartesian functions: 19 - Spherical Harmonics?: false - Max angular momentum: 2 - - ==> DFT Potential <== - - => Composite Functional: B3LYP <= - - B3LYP Hyb-GGA Exchange-Correlation Functional - - P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) - - Deriv = 1 - GGA = TRUE - Meta = FALSE - - Exchange Hybrid = TRUE - MP2 Hybrid = FALSE - - => Exchange Functionals <= - - 0.0800 Slater exchange - 0.7200 Becke 88 - - => Exact (HF) Exchange <= - - 0.2000 HF - - => Correlation Functionals <= - - 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) - 0.8100 Lee, Yang & Parr - - => Molecular Quadrature <= - - Radial Scheme = TREUTLER - Pruning Scheme = NONE - Nuclear Scheme = TREUTLER - - BS radius alpha = 1 - Pruning alpha = 1 - Radial Points = 75 - Spherical Points = 302 - Total Points = 65917 - Total Blocks = 554 - Max Points = 254 - Max Functions = 19 - Weights Tolerance = 1.00E-15 - - => Loading Basis Set <= - - Name: (6-31G* AUX) - Role: JKFIT - Keyword: DF_BASIS_SCF - atoms 1, 3 entry H line 51 file /opt/psi/4/master/share/psi4/basis/cc-pvdz-jkfit.gbs - atoms 2 entry O line 221 file /opt/psi/4/master/share/psi4/basis/cc-pvdz-jkfit.gbs - - ==> Integral Setup <== - - DFHelper Memory: AOs need 0.001 GiB; user supplied 9.743 GiB. Using in-core AOs. - - ==> MemDFJK: Density-Fitted J/K Matrices <== - - J tasked: Yes - K tasked: Yes - wK tasked: No - OpenMP threads: 4 - Memory [MiB]: 9976 - Algorithm: Core - Schwarz Cutoff: 1E-12 - Mask sparsity (%): 0.0000 - Fitting Condition: 1E-10 - - => Auxiliary Basis Set <= - - Basis Set: (6-31G* AUX) - Blend: CC-PVDZ-JKFIT - Number of shells: 42 - Number of basis function: 131 - Number of Cartesian functions: 131 - Spherical Harmonics?: false - Max angular momentum: 3 - - Cached 100.0% of DFT collocation blocks in 0.036 [GiB]. - - Minimum eigenvalue in the overlap matrix is 2.2467000923E-02. - Reciprocal condition number of the overlap matrix is 4.8122374229E-03. - Using symmetric orthogonalization. - - ==> Pre-Iterations <== - - SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). - - ------------------------- - Irrep Nso Nmo - ------------------------- - A' 15 15 - A" 4 4 - ------------------------- - Total 19 19 - ------------------------- - - ==> Iterations <== - - Total Energy Delta E RMS |[F,P]| - - @DF-RKS iter SAD: -76.11231991925276 -7.61123e+01 0.00000e+00 - @DF-RKS iter 1: -76.26250608622706 -1.50186e-01 4.06655e-02 DIIS - @DF-RKS iter 2: -76.11036199661760 1.52144e-01 5.77461e-02 DIIS - @DF-RKS iter 3: -76.40879635173771 -2.98434e-01 6.26890e-04 DIIS - @DF-RKS iter 4: -76.40884137669319 -4.50250e-05 1.68259e-04 DIIS - @DF-RKS iter 5: -76.40884368193821 -2.30525e-06 3.13716e-05 DIIS - @DF-RKS iter 6: -76.40884376948451 -8.75463e-08 1.03186e-06 DIIS - @DF-RKS iter 7: -76.40884376959602 -1.11513e-10 7.14625e-08 DIIS - @DF-RKS iter 8: -76.40884376959656 -5.40012e-13 2.14184e-08 DIIS - @DF-RKS iter 9: -76.40884376959661 -5.68434e-14 2.43086e-09 DIIS - @DF-RKS iter 10: -76.40884376959664 -2.84217e-14 1.11152e-10 DIIS - @DF-RKS iter 11: -76.40884376959661 2.84217e-14 5.02505e-12 DIIS - Energy and wave function converged. - - - ==> Post-Iterations <== - - Orbital Energies [Eh] - --------------------- - - Doubly Occupied: - - 1Ap -19.137296 2Ap -1.001029 3Ap -0.518791 - 4Ap -0.373506 1App -0.291794 - - Virtual: - - 5Ap 0.064249 6Ap 0.150301 7Ap 0.773605 - 8Ap 0.868065 2App 0.890619 9Ap 0.896646 - 10Ap 1.067010 11Ap 1.195994 12Ap 1.726597 - 3App 1.745436 4App 1.778484 13Ap 2.288067 - 14Ap 2.587309 15Ap 3.554371 - - Final Occupation by Irrep: - Ap App - DOCC [ 4, 1 ] - - @DF-RKS Final Energy: -76.40884376959661 - - => Energetics <= - - Nuclear Repulsion Energy = 9.1485407459306014 - One-Electron Energy = -123.0426830122389958 - Two-Electron Energy = 45.0452323226047753 - DFT Exchange-Correlation Energy = -7.5599338258930109 - Empirical Dispersion Energy = 0.0000000000000000 - VV10 Nonlocal Energy = 0.0000000000000000 - Total Energy = -76.4088437695966292 - -Computation Completed - - -Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] - -Properties computed using the SCF density matrix - - Nuclear Dipole Moment: [e a0] - X: -0.0066 Y: -0.9947 Z: 0.0000 - - Electronic Dipole Moment: [e a0] - X: 0.0040 Y: 0.1686 Z: 0.0000 - - Dipole Moment: [e a0] - X: -0.0026 Y: -0.8261 Z: 0.0000 Total: 0.8261 - - Dipole Moment: [D] - X: -0.0066 Y: -2.0997 Z: 0.0000 Total: 2.0998 - - -*** tstop() called on n082 at Sat Oct 22 01:51:38 2022 -Module time: - user time = 3.01 seconds = 0.05 minutes - system time = 0.05 seconds = 0.00 minutes - total time = 1 seconds = 0.02 minutes -Total time: - user time = 3.01 seconds = 0.05 minutes - system time = 0.05 seconds = 0.00 minutes - total time = 1 seconds = 0.02 minutes -Giraffe The Energy is -76.408843769597 - - Psi4 stopped on: Saturday, 22 October 2022 01:51AM - Psi4 wall time for execution: 0:00:00.81 - -*** Psi4 exiting successfully. Buy a developer a beer! diff --git a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step3/DispsInit/5/timer.dat b/Example/1_H2O/psi4/CMA_0A/manual_submission/Step3/DispsInit/5/timer.dat deleted file mode 100644 index 57702dbc..00000000 --- a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step3/DispsInit/5/timer.dat +++ /dev/null @@ -1,76 +0,0 @@ - -Host: n082 - -Timers On : Sat Oct 22 01:51:36 2022 -Timers Off: Sat Oct 22 01:51:38 2022 - -Wall Time: 1.83 seconds - - Time (seconds) -Module User System Wall Calls -V: Grid : 0.100u 0.017s 0.017w 1 calls -DFH: sparsity prep : 0.100u 0.000s 0.015w 1 calls -DFH: initialize() : 0.350u 0.017s 0.056w 1 calls -DFH: AO Construction : 0.000u 0.000s 0.001w 1 calls -DFH: AO-Met. Contraction : 0.000u 0.000s 0.000w 1 calls -HF: Form core H : 0.033u 0.000s 0.004w 1 calls -HF: Form S/X : 0.000u 0.000s 0.000w 1 calls -HF: Guess : 1.117u 0.017s 0.170w 1 calls -SAD Guess : 1.067u 0.000s 0.160w 1 calls -HF: Form G : 2.067u 0.017s 0.306w 12 calls -RV: Form V : 1.983u 0.017s 0.295w 12 calls -Properties : 0.107p 6648 calls -Functional : 0.946p 6648 calls -V_xc : 0.116p 6648 calls -JK: D : 0.000u 0.000s 0.000w 12 calls -JK: USO2AO : 0.017u 0.000s 0.000w 12 calls -JK: JK : 0.017u 0.000s 0.001w 12 calls -DFH: compute_JK() : 0.017u 0.000s 0.001w 12 calls -DFH: Grabbing AOs : 0.000u 0.000s 0.000w 12 calls -DFH: compute_J : 0.000u 0.000s 0.000w 12 calls -DFH: compute_K : 0.017u 0.000s 0.000w 12 calls -JK: AO2USO : 0.000u 0.000s 0.000w 12 calls -HF: Form F : 0.000u 0.000s 0.000w 12 calls -HF: Form D : 0.000u 0.000s 0.000w 12 calls -HF: DIIS : 0.033u 0.000s 0.006w 11 calls -DIISManager::add_entry : 0.017u 0.000s 0.001w 11 calls -DIISManager::extrapolate : 0.000u 0.000s 0.001w 11 calls -bMatrix setup : 0.000u 0.000s 0.000w 11 calls -bMatrix pseudoinverse : 0.000u 0.000s 0.000w 11 calls -New vector : 0.000u 0.000s 0.000w 11 calls -HF: Form C : 0.000u 0.000s 0.001w 11 calls - --------------------------------------------------------------------------------------- -V: Grid : 0.100u 0.017s 0.017w 1 calls -DFH: sparsity prep : 0.100u 0.000s 0.015w 1 calls -DFH: initialize() : 0.350u 0.017s 0.056w 1 calls -| DFH: AO Construction : 0.000u 0.000s 0.001w 1 calls -| DFH: AO-Met. Contraction : 0.000u 0.000s 0.000w 1 calls -HF: Form core H : 0.033u 0.000s 0.004w 1 calls -HF: Form S/X : 0.000u 0.000s 0.000w 1 calls -HF: Guess : 1.117u 0.017s 0.170w 1 calls -| SAD Guess : 1.067u 0.000s 0.160w 1 calls -HF: Form G : 2.067u 0.017s 0.306w 12 calls -| RV: Form V : 1.983u 0.017s 0.295w 12 calls -| | Properties : 0.107p 6648 calls -| | Functional : 0.946p 6648 calls -| | V_xc : 0.116p 6648 calls -| JK: D : 0.000u 0.000s 0.000w 12 calls -| JK: USO2AO : 0.017u 0.000s 0.000w 12 calls -| JK: JK : 0.017u 0.000s 0.001w 12 calls -| | DFH: compute_JK() : 0.017u 0.000s 0.001w 12 calls -| | | DFH: Grabbing AOs : 0.000u 0.000s 0.000w 12 calls -| | | DFH: compute_J : 0.000u 0.000s 0.000w 12 calls -| | | DFH: compute_K : 0.017u 0.000s 0.000w 12 calls -| JK: AO2USO : 0.000u 0.000s 0.000w 12 calls -HF: Form F : 0.000u 0.000s 0.000w 12 calls -HF: Form D : 0.000u 0.000s 0.000w 12 calls -HF: DIIS : 0.033u 0.000s 0.006w 11 calls -| DIISManager::add_entry : 0.017u 0.000s 0.001w 11 calls -| DIISManager::extrapolate : 0.000u 0.000s 0.001w 11 calls -| | bMatrix setup : 0.000u 0.000s 0.000w 11 calls -| | bMatrix pseudoinverse : 0.000u 0.000s 0.000w 11 calls -| | New vector : 0.000u 0.000s 0.000w 11 calls -HF: Form C : 0.000u 0.000s 0.001w 11 calls - -************************************************************************************** diff --git a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step3/DispsInit/6/input.dat b/Example/1_H2O/psi4/CMA_0A/manual_submission/Step3/DispsInit/6/input.dat deleted file mode 100644 index 84b860a1..00000000 --- a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step3/DispsInit/6/input.dat +++ /dev/null @@ -1,24 +0,0 @@ -# o-Benzyne preliminary computations - -memory 14 gb - -molecule { - 0 1 - units bohr - H 0.0000000000 -1.4314233748 0.9923195010 - O 0.0000000000 -0.0000000000 -0.1182953820 - H 0.0000000000 1.4314233748 0.9923195010 -} - -set { - basis 6-31g* - reference rhf - e_convergence 10 - d_convergence 10 - r_convergence 8 - maxiter 300 - freeze_core True -} - -e, wfn = energy('b3lyp', return_wfn = True) -psi4.print_out('Giraffe The Energy is %.12f \n'%(e)) diff --git a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step3/DispsInit/6/output.dat b/Example/1_H2O/psi4/CMA_0A/manual_submission/Step3/DispsInit/6/output.dat deleted file mode 100644 index fc47c0c1..00000000 --- a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step3/DispsInit/6/output.dat +++ /dev/null @@ -1,326 +0,0 @@ - - ----------------------------------------------------------------------- - Psi4: An Open-Source Ab Initio Electronic Structure Package - Psi4 1.4a2.dev629 - - Git: Rev {master} 2938fc2 dirty - - - D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, - M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, - A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, - R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, - J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, - B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, - K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, - F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, - J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 - - Additional Code Authors - E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, - J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, - P. Verma, and M. H. Lechner - - Previous Authors, Complete List of Code Contributors, - and Citations for Specific Modules - https://github.com/psi4/psi4/blob/master/codemeta.json - https://github.com/psi4/psi4/graphs/contributors - http://psicode.org/psi4manual/master/introduction.html#citing-psifour - - ----------------------------------------------------------------------- - - - Psi4 started on: Saturday, 22 October 2022 01:51AM - - Process ID: 21224 - Host: n091 - PSIDATADIR: /opt/psi/4/master/share/psi4 - Memory: 500.0 MiB - Threads: 4 - - ==> Input File <== - --------------------------------------------------------------------------- -# o-Benzyne preliminary computations - -memory 14 gb - -molecule { - 0 1 - units bohr - H 0.0000000000 -1.4314233748 0.9923195010 - O 0.0000000000 -0.0000000000 -0.1182953820 - H 0.0000000000 1.4314233748 0.9923195010 -} - -set { - basis 6-31g* - reference rhf - e_convergence 10 - d_convergence 10 - r_convergence 8 - maxiter 300 - freeze_core True -} - -e, wfn = energy('b3lyp', return_wfn = True) -psi4.print_out('Giraffe The Energy is %.12f \n'%(e)) --------------------------------------------------------------------------- - - Memory set to 13.039 GiB by Python driver. - -Scratch directory: /tmp/794765.6.gen6.q/ - -*** tstart() called on n091 -*** at Sat Oct 22 01:51:36 2022 - - => Loading Basis Set <= - - Name: 6-31G* - Role: ORBITAL - Keyword: BASIS - atoms 1, 3 entry H line 44 file /opt/psi/4/master/share/psi4/basis/6-31gs.gbs - atoms 2 entry O line 145 file /opt/psi/4/master/share/psi4/basis/6-31gs.gbs - - - --------------------------------------------------------- - SCF - by Justin Turney, Rob Parrish, Andy Simmonett - and Daniel G. A. Smith - RKS Reference - 4 Threads, 13351 MiB Core - --------------------------------------------------------- - - ==> Geometry <== - - Molecular point group: c2v - Full point group: C2v - - Geometry (in Bohr), charge = 0, multiplicity = 1: - - Center X Y Z Mass - ------------ ----------------- ----------------- ----------------- ----------------- - H 0.000000000000 -1.431423374800 0.986320559097 1.007825032230 - O 0.000000000000 0.000000000000 -0.124294323903 15.994914619570 - H -0.000000000000 1.431423374800 0.986320559097 1.007825032230 - - Running in c2v symmetry. - - Rotational constants: A = 27.26450 B = 14.57615 C = 9.49821 [cm^-1] - Rotational constants: A = 817369.11267 B = 436982.03951 C = 284749.30745 [MHz] - Nuclear repulsion = 9.180542864156005 - - Charge = 0 - Multiplicity = 1 - Electrons = 10 - Nalpha = 5 - Nbeta = 5 - - ==> Algorithm <== - - SCF Algorithm Type is DF. - DIIS enabled. - MOM disabled. - Fractional occupation disabled. - Guess Type is SAD. - Energy threshold = 1.00e-10 - Density threshold = 1.00e-10 - Integral threshold = 0.00e+00 - - ==> Primary Basis <== - - Basis Set: 6-31G* - Blend: 6-31G* - Number of shells: 10 - Number of basis function: 19 - Number of Cartesian functions: 19 - Spherical Harmonics?: false - Max angular momentum: 2 - - ==> DFT Potential <== - - => Composite Functional: B3LYP <= - - B3LYP Hyb-GGA Exchange-Correlation Functional - - P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) - - Deriv = 1 - GGA = TRUE - Meta = FALSE - - Exchange Hybrid = TRUE - MP2 Hybrid = FALSE - - => Exchange Functionals <= - - 0.0800 Slater exchange - 0.7200 Becke 88 - - => Exact (HF) Exchange <= - - 0.2000 HF - - => Correlation Functionals <= - - 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) - 0.8100 Lee, Yang & Parr - - => Molecular Quadrature <= - - Radial Scheme = TREUTLER - Pruning Scheme = NONE - Nuclear Scheme = TREUTLER - - BS radius alpha = 1 - Pruning alpha = 1 - Radial Points = 75 - Spherical Points = 302 - Total Points = 65914 - Total Blocks = 548 - Max Points = 253 - Max Functions = 19 - Weights Tolerance = 1.00E-15 - - => Loading Basis Set <= - - Name: (6-31G* AUX) - Role: JKFIT - Keyword: DF_BASIS_SCF - atoms 1, 3 entry H line 51 file /opt/psi/4/master/share/psi4/basis/cc-pvdz-jkfit.gbs - atoms 2 entry O line 221 file /opt/psi/4/master/share/psi4/basis/cc-pvdz-jkfit.gbs - - ==> Integral Setup <== - - DFHelper Memory: AOs need 0.001 GiB; user supplied 9.743 GiB. Using in-core AOs. - - ==> MemDFJK: Density-Fitted J/K Matrices <== - - J tasked: Yes - K tasked: Yes - wK tasked: No - OpenMP threads: 4 - Memory [MiB]: 9976 - Algorithm: Core - Schwarz Cutoff: 1E-12 - Mask sparsity (%): 0.0000 - Fitting Condition: 1E-10 - - => Auxiliary Basis Set <= - - Basis Set: (6-31G* AUX) - Blend: CC-PVDZ-JKFIT - Number of shells: 42 - Number of basis function: 131 - Number of Cartesian functions: 131 - Spherical Harmonics?: false - Max angular momentum: 3 - - Cached 100.0% of DFT collocation blocks in 0.036 [GiB]. - - Minimum eigenvalue in the overlap matrix is 2.1551764331E-02. - Reciprocal condition number of the overlap matrix is 5.0432981088E-03. - Using symmetric orthogonalization. - - ==> Pre-Iterations <== - - SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). - - ------------------------- - Irrep Nso Nmo - ------------------------- - A1 10 10 - A2 1 1 - B1 3 3 - B2 5 5 - ------------------------- - Total 19 19 - ------------------------- - - ==> Iterations <== - - Total Energy Delta E RMS |[F,P]| - - @DF-RKS iter SAD: -76.11476080476172 -7.61148e+01 0.00000e+00 - @DF-RKS iter 1: -76.26228878452667 -1.47528e-01 5.44341e-02 DIIS - @DF-RKS iter 2: -76.11330547588206 1.48983e-01 7.68912e-02 DIIS - @DF-RKS iter 3: -76.40872421770035 -2.95419e-01 8.31296e-04 DIIS - @DF-RKS iter 4: -76.40876804112590 -4.38234e-05 2.23470e-04 DIIS - @DF-RKS iter 5: -76.40877032216407 -2.28104e-06 4.11564e-05 DIIS - @DF-RKS iter 6: -76.40877040613229 -8.39682e-08 1.29439e-06 DIIS - @DF-RKS iter 7: -76.40877040623199 -9.97034e-11 5.89891e-08 DIIS - @DF-RKS iter 8: -76.40877040623236 -3.69482e-13 8.07773e-09 DIIS - @DF-RKS iter 9: -76.40877040623235 1.42109e-14 4.54419e-10 DIIS - @DF-RKS iter 10: -76.40877040623232 2.84217e-14 1.07224e-11 DIIS - Energy and wave function converged. - - - ==> Post-Iterations <== - - Orbital Energies [Eh] - --------------------- - - Doubly Occupied: - - 1A1 -19.136060 2A1 -1.001581 1B2 -0.522164 - 3A1 -0.371382 1B1 -0.291669 - - Virtual: - - 4A1 0.065455 2B2 0.151866 3B2 0.779737 - 5A1 0.868669 2B1 0.890877 6A1 0.895734 - 4B2 1.068917 7A1 1.192411 8A1 1.729239 - 1A2 1.743729 3B1 1.779301 9A1 2.292844 - 5B2 2.595413 10A1 3.558343 - - Final Occupation by Irrep: - A1 A2 B1 B2 - DOCC [ 3, 0, 1, 1 ] - - @DF-RKS Final Energy: -76.40877040623232 - - => Energetics <= - - Nuclear Repulsion Energy = 9.1805428641560045 - One-Electron Energy = -123.1037593790868812 - Two-Electron Energy = 45.0771579810627969 - DFT Exchange-Correlation Energy = -7.5627118723642486 - Empirical Dispersion Energy = 0.0000000000000000 - VV10 Nonlocal Energy = 0.0000000000000000 - Total Energy = -76.4087704062323212 - -Computation Completed - - -Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] - -Properties computed using the SCF density matrix - - Nuclear Dipole Moment: [e a0] - X: 0.0000 Y: 0.0000 Z: 0.9783 - - Electronic Dipole Moment: [e a0] - X: 0.0000 Y: 0.0000 Z: -0.1596 - - Dipole Moment: [e a0] - X: 0.0000 Y: 0.0000 Z: 0.8187 Total: 0.8187 - - Dipole Moment: [D] - X: 0.0000 Y: 0.0000 Z: 2.0808 Total: 2.0808 - - -*** tstop() called on n091 at Sat Oct 22 01:51:37 2022 -Module time: - user time = 3.29 seconds = 0.05 minutes - system time = 0.03 seconds = 0.00 minutes - total time = 1 seconds = 0.02 minutes -Total time: - user time = 3.29 seconds = 0.05 minutes - system time = 0.03 seconds = 0.00 minutes - total time = 1 seconds = 0.02 minutes -Giraffe The Energy is -76.408770406232 - - Psi4 stopped on: Saturday, 22 October 2022 01:51AM - Psi4 wall time for execution: 0:00:00.91 - -*** Psi4 exiting successfully. Buy a developer a beer! diff --git a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step3/DispsInit/6/timer.dat b/Example/1_H2O/psi4/CMA_0A/manual_submission/Step3/DispsInit/6/timer.dat deleted file mode 100644 index 69777dda..00000000 --- a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step3/DispsInit/6/timer.dat +++ /dev/null @@ -1,76 +0,0 @@ - -Host: n091 - -Timers On : Sat Oct 22 01:51:36 2022 -Timers Off: Sat Oct 22 01:51:37 2022 - -Wall Time: 1.75 seconds - - Time (seconds) -Module User System Wall Calls -V: Grid : 0.133u 0.000s 0.021w 1 calls -DFH: sparsity prep : 0.117u 0.000s 0.017w 1 calls -DFH: initialize() : 0.300u 0.000s 0.063w 1 calls -DFH: AO Construction : 0.000u 0.000s 0.001w 1 calls -DFH: AO-Met. Contraction : 0.000u 0.000s 0.000w 1 calls -HF: Form core H : 0.033u 0.000s 0.004w 1 calls -HF: Form S/X : 0.000u 0.000s 0.000w 1 calls -HF: Guess : 1.150u 0.017s 0.174w 1 calls -SAD Guess : 1.083u 0.017s 0.164w 1 calls -HF: Form G : 2.217u 0.000s 0.333w 11 calls -RV: Form V : 2.150u 0.000s 0.322w 11 calls -Properties : 0.127p 6028 calls -Functional : 1.014p 6028 calls -V_xc : 0.132p 6028 calls -JK: D : 0.000u 0.000s 0.000w 11 calls -JK: USO2AO : 0.000u 0.000s 0.000w 11 calls -JK: JK : 0.000u 0.000s 0.001w 11 calls -DFH: compute_JK() : 0.000u 0.000s 0.001w 11 calls -DFH: Grabbing AOs : 0.000u 0.000s 0.000w 11 calls -DFH: compute_J : 0.000u 0.000s 0.000w 11 calls -DFH: compute_K : 0.000u 0.000s 0.000w 11 calls -JK: AO2USO : 0.000u 0.000s 0.000w 11 calls -HF: Form F : 0.000u 0.000s 0.000w 11 calls -HF: Form D : 0.000u 0.000s 0.000w 11 calls -HF: DIIS : 0.033u 0.000s 0.006w 10 calls -DIISManager::add_entry : 0.017u 0.000s 0.001w 10 calls -DIISManager::extrapolate : 0.000u 0.000s 0.001w 10 calls -bMatrix setup : 0.000u 0.000s 0.000w 10 calls -bMatrix pseudoinverse : 0.000u 0.000s 0.000w 10 calls -New vector : 0.000u 0.000s 0.000w 10 calls -HF: Form C : 0.000u 0.000s 0.000w 10 calls - --------------------------------------------------------------------------------------- -V: Grid : 0.133u 0.000s 0.021w 1 calls -DFH: sparsity prep : 0.117u 0.000s 0.017w 1 calls -DFH: initialize() : 0.300u 0.000s 0.063w 1 calls -| DFH: AO Construction : 0.000u 0.000s 0.001w 1 calls -| DFH: AO-Met. Contraction : 0.000u 0.000s 0.000w 1 calls -HF: Form core H : 0.033u 0.000s 0.004w 1 calls -HF: Form S/X : 0.000u 0.000s 0.000w 1 calls -HF: Guess : 1.150u 0.017s 0.174w 1 calls -| SAD Guess : 1.083u 0.017s 0.164w 1 calls -HF: Form G : 2.217u 0.000s 0.333w 11 calls -| RV: Form V : 2.150u 0.000s 0.322w 11 calls -| | Properties : 0.127p 6028 calls -| | Functional : 1.014p 6028 calls -| | V_xc : 0.132p 6028 calls -| JK: D : 0.000u 0.000s 0.000w 11 calls -| JK: USO2AO : 0.000u 0.000s 0.000w 11 calls -| JK: JK : 0.000u 0.000s 0.001w 11 calls -| | DFH: compute_JK() : 0.000u 0.000s 0.001w 11 calls -| | | DFH: Grabbing AOs : 0.000u 0.000s 0.000w 11 calls -| | | DFH: compute_J : 0.000u 0.000s 0.000w 11 calls -| | | DFH: compute_K : 0.000u 0.000s 0.000w 11 calls -| JK: AO2USO : 0.000u 0.000s 0.000w 11 calls -HF: Form F : 0.000u 0.000s 0.000w 11 calls -HF: Form D : 0.000u 0.000s 0.000w 11 calls -HF: DIIS : 0.033u 0.000s 0.006w 10 calls -| DIISManager::add_entry : 0.017u 0.000s 0.001w 10 calls -| DIISManager::extrapolate : 0.000u 0.000s 0.001w 10 calls -| | bMatrix setup : 0.000u 0.000s 0.000w 10 calls -| | bMatrix pseudoinverse : 0.000u 0.000s 0.000w 10 calls -| | New vector : 0.000u 0.000s 0.000w 10 calls -HF: Form C : 0.000u 0.000s 0.000w 10 calls - -************************************************************************************** diff --git a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step3/DispsInit/7/input.dat b/Example/1_H2O/psi4/CMA_0A/manual_submission/Step3/DispsInit/7/input.dat deleted file mode 100644 index 16483a96..00000000 --- a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step3/DispsInit/7/input.dat +++ /dev/null @@ -1,24 +0,0 @@ -# o-Benzyne preliminary computations - -memory 14 gb - -molecule { - 0 1 - units bohr - H -0.0000000000 -1.4177461021 0.9995150687 - O 0.0000000000 0.0000000000 -0.1326865174 - H 0.0000000000 1.4177461021 0.9995150687 -} - -set { - basis 6-31g* - reference rhf - e_convergence 10 - d_convergence 10 - r_convergence 8 - maxiter 300 - freeze_core True -} - -e, wfn = energy('b3lyp', return_wfn = True) -psi4.print_out('Giraffe The Energy is %.12f \n'%(e)) diff --git a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step3/DispsInit/7/output.dat b/Example/1_H2O/psi4/CMA_0A/manual_submission/Step3/DispsInit/7/output.dat deleted file mode 100644 index 1125dc7d..00000000 --- a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step3/DispsInit/7/output.dat +++ /dev/null @@ -1,326 +0,0 @@ - - ----------------------------------------------------------------------- - Psi4: An Open-Source Ab Initio Electronic Structure Package - Psi4 1.4a2.dev629 - - Git: Rev {master} 2938fc2 dirty - - - D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, - M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, - A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, - R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, - J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, - B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, - K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, - F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, - J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 - - Additional Code Authors - E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, - J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, - P. Verma, and M. H. Lechner - - Previous Authors, Complete List of Code Contributors, - and Citations for Specific Modules - https://github.com/psi4/psi4/blob/master/codemeta.json - https://github.com/psi4/psi4/graphs/contributors - http://psicode.org/psi4manual/master/introduction.html#citing-psifour - - ----------------------------------------------------------------------- - - - Psi4 started on: Saturday, 22 October 2022 01:51AM - - Process ID: 27321 - Host: n082 - PSIDATADIR: /opt/psi/4/master/share/psi4 - Memory: 500.0 MiB - Threads: 4 - - ==> Input File <== - --------------------------------------------------------------------------- -# o-Benzyne preliminary computations - -memory 14 gb - -molecule { - 0 1 - units bohr - H -0.0000000000 -1.4177461021 0.9995150687 - O 0.0000000000 0.0000000000 -0.1326865174 - H 0.0000000000 1.4177461021 0.9995150687 -} - -set { - basis 6-31g* - reference rhf - e_convergence 10 - d_convergence 10 - r_convergence 8 - maxiter 300 - freeze_core True -} - -e, wfn = energy('b3lyp', return_wfn = True) -psi4.print_out('Giraffe The Energy is %.12f \n'%(e)) --------------------------------------------------------------------------- - - Memory set to 13.039 GiB by Python driver. - -Scratch directory: /tmp/794765.7.gen6.q/ - -*** tstart() called on n082 -*** at Sat Oct 22 01:51:52 2022 - - => Loading Basis Set <= - - Name: 6-31G* - Role: ORBITAL - Keyword: BASIS - atoms 1, 3 entry H line 44 file /opt/psi/4/master/share/psi4/basis/6-31gs.gbs - atoms 2 entry O line 145 file /opt/psi/4/master/share/psi4/basis/6-31gs.gbs - - - --------------------------------------------------------- - SCF - by Justin Turney, Rob Parrish, Andy Simmonett - and Daniel G. A. Smith - RKS Reference - 4 Threads, 13351 MiB Core - --------------------------------------------------------- - - ==> Geometry <== - - Molecular point group: c2v - Full point group: C2v - - Geometry (in Bohr), charge = 0, multiplicity = 1: - - Center X Y Z Mass - ------------ ----------------- ----------------- ----------------- ----------------- - H 0.000000000000 -1.417746102100 1.005491389055 1.007825032230 - O 0.000000000000 0.000000000000 -0.126710197045 15.994914619570 - H -0.000000000000 1.417746102100 1.005491389055 1.007825032230 - - Running in c2v symmetry. - - Rotational constants: A = 26.23475 B = 14.85875 C = 9.48606 [cm^-1] - Rotational constants: A = 786498.10830 B = 445454.01035 C = 284385.02696 [MHz] - Nuclear repulsion = 9.171232819072490 - - Charge = 0 - Multiplicity = 1 - Electrons = 10 - Nalpha = 5 - Nbeta = 5 - - ==> Algorithm <== - - SCF Algorithm Type is DF. - DIIS enabled. - MOM disabled. - Fractional occupation disabled. - Guess Type is SAD. - Energy threshold = 1.00e-10 - Density threshold = 1.00e-10 - Integral threshold = 0.00e+00 - - ==> Primary Basis <== - - Basis Set: 6-31G* - Blend: 6-31G* - Number of shells: 10 - Number of basis function: 19 - Number of Cartesian functions: 19 - Spherical Harmonics?: false - Max angular momentum: 2 - - ==> DFT Potential <== - - => Composite Functional: B3LYP <= - - B3LYP Hyb-GGA Exchange-Correlation Functional - - P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) - - Deriv = 1 - GGA = TRUE - Meta = FALSE - - Exchange Hybrid = TRUE - MP2 Hybrid = FALSE - - => Exchange Functionals <= - - 0.0800 Slater exchange - 0.7200 Becke 88 - - => Exact (HF) Exchange <= - - 0.2000 HF - - => Correlation Functionals <= - - 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) - 0.8100 Lee, Yang & Parr - - => Molecular Quadrature <= - - Radial Scheme = TREUTLER - Pruning Scheme = NONE - Nuclear Scheme = TREUTLER - - BS radius alpha = 1 - Pruning alpha = 1 - Radial Points = 75 - Spherical Points = 302 - Total Points = 65914 - Total Blocks = 550 - Max Points = 254 - Max Functions = 19 - Weights Tolerance = 1.00E-15 - - => Loading Basis Set <= - - Name: (6-31G* AUX) - Role: JKFIT - Keyword: DF_BASIS_SCF - atoms 1, 3 entry H line 51 file /opt/psi/4/master/share/psi4/basis/cc-pvdz-jkfit.gbs - atoms 2 entry O line 221 file /opt/psi/4/master/share/psi4/basis/cc-pvdz-jkfit.gbs - - ==> Integral Setup <== - - DFHelper Memory: AOs need 0.001 GiB; user supplied 9.743 GiB. Using in-core AOs. - - ==> MemDFJK: Density-Fitted J/K Matrices <== - - J tasked: Yes - K tasked: Yes - wK tasked: No - OpenMP threads: 4 - Memory [MiB]: 9976 - Algorithm: Core - Schwarz Cutoff: 1E-12 - Mask sparsity (%): 0.0000 - Fitting Condition: 1E-10 - - => Auxiliary Basis Set <= - - Basis Set: (6-31G* AUX) - Blend: CC-PVDZ-JKFIT - Number of shells: 42 - Number of basis function: 131 - Number of Cartesian functions: 131 - Spherical Harmonics?: false - Max angular momentum: 3 - - Cached 100.0% of DFT collocation blocks in 0.036 [GiB]. - - Minimum eigenvalue in the overlap matrix is 2.1588011263E-02. - Reciprocal condition number of the overlap matrix is 5.0557129724E-03. - Using symmetric orthogonalization. - - ==> Pre-Iterations <== - - SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). - - ------------------------- - Irrep Nso Nmo - ------------------------- - A1 10 10 - A2 1 1 - B1 3 3 - B2 5 5 - ------------------------- - Total 19 19 - ------------------------- - - ==> Iterations <== - - Total Energy Delta E RMS |[F,P]| - - @DF-RKS iter SAD: -76.11456888051327 -7.61146e+01 0.00000e+00 - @DF-RKS iter 1: -76.26238113246367 -1.47812e-01 5.43722e-02 DIIS - @DF-RKS iter 2: -76.11141480373776 1.50966e-01 7.70583e-02 DIIS - @DF-RKS iter 3: -76.40873537467242 -2.97321e-01 8.26128e-04 DIIS - @DF-RKS iter 4: -76.40877923626768 -4.38616e-05 2.22428e-04 DIIS - @DF-RKS iter 5: -76.40878149009906 -2.25383e-06 4.15550e-05 DIIS - @DF-RKS iter 6: -76.40878157605582 -8.59568e-08 1.36694e-06 DIIS - @DF-RKS iter 7: -76.40878157616510 -1.09281e-10 6.28466e-08 DIIS - @DF-RKS iter 8: -76.40878157616547 -3.69482e-13 8.24785e-09 DIIS - @DF-RKS iter 9: -76.40878157616547 0.00000e+00 4.59942e-10 DIIS - @DF-RKS iter 10: -76.40878157616547 0.00000e+00 1.10924e-11 DIIS - Energy and wave function converged. - - - ==> Post-Iterations <== - - Orbital Energies [Eh] - --------------------- - - Doubly Occupied: - - 1A1 -19.137138 2A1 -1.002437 1B2 -0.518858 - 3A1 -0.374599 1B1 -0.292114 - - Virtual: - - 4A1 0.064804 2B2 0.150995 3B2 0.772997 - 5A1 0.870814 2B1 0.890494 6A1 0.898006 - 4B2 1.067174 7A1 1.198021 8A1 1.724710 - 1A2 1.745291 3B1 1.777571 9A1 2.290964 - 5B2 2.590211 10A1 3.554677 - - Final Occupation by Irrep: - A1 A2 B1 B2 - DOCC [ 3, 0, 1, 1 ] - - @DF-RKS Final Energy: -76.40878157616547 - - => Energetics <= - - Nuclear Repulsion Energy = 9.1712328190724897 - One-Electron Energy = -123.0813130954868768 - Two-Electron Energy = 45.0629315021896204 - DFT Exchange-Correlation Energy = -7.5616328019406867 - Empirical Dispersion Energy = 0.0000000000000000 - VV10 Nonlocal Energy = 0.0000000000000000 - Total Energy = -76.4087815761654525 - -Computation Completed - - -Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] - -Properties computed using the SCF density matrix - - Nuclear Dipole Moment: [e a0] - X: 0.0000 Y: 0.0000 Z: 0.9973 - - Electronic Dipole Moment: [e a0] - X: 0.0000 Y: 0.0000 Z: -0.1688 - - Dipole Moment: [e a0] - X: 0.0000 Y: 0.0000 Z: 0.8285 Total: 0.8285 - - Dipole Moment: [D] - X: 0.0000 Y: 0.0000 Z: 2.1059 Total: 2.1059 - - -*** tstop() called on n082 at Sat Oct 22 01:51:53 2022 -Module time: - user time = 2.96 seconds = 0.05 minutes - system time = 0.04 seconds = 0.00 minutes - total time = 1 seconds = 0.02 minutes -Total time: - user time = 2.96 seconds = 0.05 minutes - system time = 0.04 seconds = 0.00 minutes - total time = 1 seconds = 0.02 minutes -Giraffe The Energy is -76.408781576165 - - Psi4 stopped on: Saturday, 22 October 2022 01:51AM - Psi4 wall time for execution: 0:00:00.85 - -*** Psi4 exiting successfully. Buy a developer a beer! diff --git a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step3/DispsInit/7/timer.dat b/Example/1_H2O/psi4/CMA_0A/manual_submission/Step3/DispsInit/7/timer.dat deleted file mode 100644 index e0604bea..00000000 --- a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step3/DispsInit/7/timer.dat +++ /dev/null @@ -1,76 +0,0 @@ - -Host: n082 - -Timers On : Sat Oct 22 01:51:51 2022 -Timers Off: Sat Oct 22 01:51:53 2022 - -Wall Time: 1.82 seconds - - Time (seconds) -Module User System Wall Calls -V: Grid : 0.117u 0.017s 0.017w 1 calls -DFH: sparsity prep : 0.100u 0.000s 0.015w 1 calls -DFH: initialize() : 0.350u 0.017s 0.056w 1 calls -DFH: AO Construction : 0.000u 0.000s 0.001w 1 calls -DFH: AO-Met. Contraction : 0.000u 0.000s 0.000w 1 calls -HF: Form core H : 0.017u 0.000s 0.004w 1 calls -HF: Form S/X : 0.000u 0.000s 0.000w 1 calls -HF: Guess : 1.117u 0.017s 0.170w 1 calls -SAD Guess : 1.050u 0.017s 0.160w 1 calls -HF: Form G : 1.883u 0.000s 0.281w 11 calls -RV: Form V : 1.783u 0.000s 0.270w 11 calls -Properties : 0.098p 6050 calls -Functional : 0.864p 6050 calls -V_xc : 0.107p 6050 calls -JK: D : 0.000u 0.000s 0.000w 11 calls -JK: USO2AO : 0.000u 0.000s 0.000w 11 calls -JK: JK : 0.000u 0.000s 0.001w 11 calls -DFH: compute_JK() : 0.000u 0.000s 0.001w 11 calls -DFH: Grabbing AOs : 0.000u 0.000s 0.000w 11 calls -DFH: compute_J : 0.000u 0.000s 0.000w 11 calls -DFH: compute_K : 0.000u 0.000s 0.000w 11 calls -JK: AO2USO : 0.000u 0.000s 0.000w 11 calls -HF: Form F : 0.000u 0.000s 0.000w 11 calls -HF: Form D : 0.000u 0.000s 0.000w 11 calls -HF: DIIS : 0.050u 0.000s 0.006w 10 calls -DIISManager::add_entry : 0.017u 0.000s 0.002w 10 calls -DIISManager::extrapolate : 0.000u 0.000s 0.001w 10 calls -bMatrix setup : 0.000u 0.000s 0.000w 10 calls -bMatrix pseudoinverse : 0.000u 0.000s 0.000w 10 calls -New vector : 0.000u 0.000s 0.000w 10 calls -HF: Form C : 0.000u 0.000s 0.000w 10 calls - --------------------------------------------------------------------------------------- -V: Grid : 0.117u 0.017s 0.017w 1 calls -DFH: sparsity prep : 0.100u 0.000s 0.015w 1 calls -DFH: initialize() : 0.350u 0.017s 0.056w 1 calls -| DFH: AO Construction : 0.000u 0.000s 0.001w 1 calls -| DFH: AO-Met. Contraction : 0.000u 0.000s 0.000w 1 calls -HF: Form core H : 0.017u 0.000s 0.004w 1 calls -HF: Form S/X : 0.000u 0.000s 0.000w 1 calls -HF: Guess : 1.117u 0.017s 0.170w 1 calls -| SAD Guess : 1.050u 0.017s 0.160w 1 calls -HF: Form G : 1.883u 0.000s 0.281w 11 calls -| RV: Form V : 1.783u 0.000s 0.270w 11 calls -| | Properties : 0.098p 6050 calls -| | Functional : 0.864p 6050 calls -| | V_xc : 0.107p 6050 calls -| JK: D : 0.000u 0.000s 0.000w 11 calls -| JK: USO2AO : 0.000u 0.000s 0.000w 11 calls -| JK: JK : 0.000u 0.000s 0.001w 11 calls -| | DFH: compute_JK() : 0.000u 0.000s 0.001w 11 calls -| | | DFH: Grabbing AOs : 0.000u 0.000s 0.000w 11 calls -| | | DFH: compute_J : 0.000u 0.000s 0.000w 11 calls -| | | DFH: compute_K : 0.000u 0.000s 0.000w 11 calls -| JK: AO2USO : 0.000u 0.000s 0.000w 11 calls -HF: Form F : 0.000u 0.000s 0.000w 11 calls -HF: Form D : 0.000u 0.000s 0.000w 11 calls -HF: DIIS : 0.050u 0.000s 0.006w 10 calls -| DIISManager::add_entry : 0.017u 0.000s 0.002w 10 calls -| DIISManager::extrapolate : 0.000u 0.000s 0.001w 10 calls -| | bMatrix setup : 0.000u 0.000s 0.000w 10 calls -| | bMatrix pseudoinverse : 0.000u 0.000s 0.000w 10 calls -| | New vector : 0.000u 0.000s 0.000w 10 calls -HF: Form C : 0.000u 0.000s 0.000w 10 calls - -************************************************************************************** diff --git a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step3/DispsInit/8/input.dat b/Example/1_H2O/psi4/CMA_0A/manual_submission/Step3/DispsInit/8/input.dat deleted file mode 100644 index ae97690e..00000000 --- a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step3/DispsInit/8/input.dat +++ /dev/null @@ -1,24 +0,0 @@ -# o-Benzyne preliminary computations - -memory 14 gb - -molecule { - 0 1 - units bohr - H -0.0000000000 -1.4271169322 0.9978774440 - O 0.0000000000 0.0049723254 -0.1254971809 - H 0.0000000000 1.4221446069 0.9939633569 -} - -set { - basis 6-31g* - reference rhf - e_convergence 10 - d_convergence 10 - r_convergence 8 - maxiter 300 - freeze_core True -} - -e, wfn = energy('b3lyp', return_wfn = True) -psi4.print_out('Giraffe The Energy is %.12f \n'%(e)) diff --git a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step3/DispsInit/8/output.dat b/Example/1_H2O/psi4/CMA_0A/manual_submission/Step3/DispsInit/8/output.dat deleted file mode 100644 index f72891c8..00000000 --- a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step3/DispsInit/8/output.dat +++ /dev/null @@ -1,325 +0,0 @@ - - ----------------------------------------------------------------------- - Psi4: An Open-Source Ab Initio Electronic Structure Package - Psi4 1.4a2.dev629 - - Git: Rev {master} 2938fc2 dirty - - - D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, - M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, - A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, - R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, - J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, - B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, - K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, - F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, - J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 - - Additional Code Authors - E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, - J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, - P. Verma, and M. H. Lechner - - Previous Authors, Complete List of Code Contributors, - and Citations for Specific Modules - https://github.com/psi4/psi4/blob/master/codemeta.json - https://github.com/psi4/psi4/graphs/contributors - http://psicode.org/psi4manual/master/introduction.html#citing-psifour - - ----------------------------------------------------------------------- - - - Psi4 started on: Saturday, 22 October 2022 01:51AM - - Process ID: 21315 - Host: n091 - PSIDATADIR: /opt/psi/4/master/share/psi4 - Memory: 500.0 MiB - Threads: 4 - - ==> Input File <== - --------------------------------------------------------------------------- -# o-Benzyne preliminary computations - -memory 14 gb - -molecule { - 0 1 - units bohr - H -0.0000000000 -1.4271169322 0.9978774440 - O 0.0000000000 0.0049723254 -0.1254971809 - H 0.0000000000 1.4221446069 0.9939633569 -} - -set { - basis 6-31g* - reference rhf - e_convergence 10 - d_convergence 10 - r_convergence 8 - maxiter 300 - freeze_core True -} - -e, wfn = energy('b3lyp', return_wfn = True) -psi4.print_out('Giraffe The Energy is %.12f \n'%(e)) --------------------------------------------------------------------------- - - Memory set to 13.039 GiB by Python driver. - -Scratch directory: /tmp/794765.8.gen6.q/ - -*** tstart() called on n091 -*** at Sat Oct 22 01:51:51 2022 - - => Loading Basis Set <= - - Name: 6-31G* - Role: ORBITAL - Keyword: BASIS - atoms 1, 3 entry H line 44 file /opt/psi/4/master/share/psi4/basis/6-31gs.gbs - atoms 2 entry O line 145 file /opt/psi/4/master/share/psi4/basis/6-31gs.gbs - - - --------------------------------------------------------- - SCF - by Justin Turney, Rob Parrish, Andy Simmonett - and Daniel G. A. Smith - RKS Reference - 4 Threads, 13351 MiB Core - --------------------------------------------------------- - - ==> Geometry <== - - Molecular point group: cs - Full point group: Cs - - Geometry (in Bohr), charge = 0, multiplicity = 1: - - Center X Y Z Mass - ------------ ----------------- ----------------- ----------------- ----------------- - H 1.431254541855 -0.997871318380 0.000000000000 1.007825032230 - O -0.000834715745 0.125503306520 0.000000000000 15.994914619570 - H -1.418006997245 -0.993957231280 0.000000000000 1.007825032230 - - Running in cs symmetry. - - Rotational constants: A = 26.74439 B = 14.71429 C = 9.49198 [cm^-1] - Rotational constants: A = 801776.73276 B = 441123.42706 C = 284562.27743 [MHz] - Nuclear repulsion = 9.175997752373910 - - Charge = 0 - Multiplicity = 1 - Electrons = 10 - Nalpha = 5 - Nbeta = 5 - - ==> Algorithm <== - - SCF Algorithm Type is DF. - DIIS enabled. - MOM disabled. - Fractional occupation disabled. - Guess Type is SAD. - Energy threshold = 1.00e-10 - Density threshold = 1.00e-10 - Integral threshold = 0.00e+00 - - ==> Primary Basis <== - - Basis Set: 6-31G* - Blend: 6-31G* - Number of shells: 10 - Number of basis function: 19 - Number of Cartesian functions: 19 - Spherical Harmonics?: false - Max angular momentum: 2 - - ==> DFT Potential <== - - => Composite Functional: B3LYP <= - - B3LYP Hyb-GGA Exchange-Correlation Functional - - P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) - - Deriv = 1 - GGA = TRUE - Meta = FALSE - - Exchange Hybrid = TRUE - MP2 Hybrid = FALSE - - => Exchange Functionals <= - - 0.0800 Slater exchange - 0.7200 Becke 88 - - => Exact (HF) Exchange <= - - 0.2000 HF - - => Correlation Functionals <= - - 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) - 0.8100 Lee, Yang & Parr - - => Molecular Quadrature <= - - Radial Scheme = TREUTLER - Pruning Scheme = NONE - Nuclear Scheme = TREUTLER - - BS radius alpha = 1 - Pruning alpha = 1 - Radial Points = 75 - Spherical Points = 302 - Total Points = 65911 - Total Blocks = 559 - Max Points = 256 - Max Functions = 19 - Weights Tolerance = 1.00E-15 - - => Loading Basis Set <= - - Name: (6-31G* AUX) - Role: JKFIT - Keyword: DF_BASIS_SCF - atoms 1, 3 entry H line 51 file /opt/psi/4/master/share/psi4/basis/cc-pvdz-jkfit.gbs - atoms 2 entry O line 221 file /opt/psi/4/master/share/psi4/basis/cc-pvdz-jkfit.gbs - - ==> Integral Setup <== - - DFHelper Memory: AOs need 0.001 GiB; user supplied 9.743 GiB. Using in-core AOs. - - ==> MemDFJK: Density-Fitted J/K Matrices <== - - J tasked: Yes - K tasked: Yes - wK tasked: No - OpenMP threads: 4 - Memory [MiB]: 9976 - Algorithm: Core - Schwarz Cutoff: 1E-12 - Mask sparsity (%): 0.0000 - Fitting Condition: 1E-10 - - => Auxiliary Basis Set <= - - Basis Set: (6-31G* AUX) - Blend: CC-PVDZ-JKFIT - Number of shells: 42 - Number of basis function: 131 - Number of Cartesian functions: 131 - Spherical Harmonics?: false - Max angular momentum: 3 - - Cached 100.0% of DFT collocation blocks in 0.036 [GiB]. - - Minimum eigenvalue in the overlap matrix is 2.2359181513E-02. - Reciprocal condition number of the overlap matrix is 4.7834025840E-03. - Using symmetric orthogonalization. - - ==> Pre-Iterations <== - - SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). - - ------------------------- - Irrep Nso Nmo - ------------------------- - A' 15 15 - A" 4 4 - ------------------------- - Total 19 19 - ------------------------- - - ==> Iterations <== - - Total Energy Delta E RMS |[F,P]| - - @DF-RKS iter SAD: -76.11464463418602 -7.61146e+01 0.00000e+00 - @DF-RKS iter 1: -76.26231386414143 -1.47669e-01 4.07188e-02 DIIS - @DF-RKS iter 2: -76.11232604534570 1.49988e-01 5.76131e-02 DIIS - @DF-RKS iter 3: -76.40871918786942 -2.96393e-01 6.20227e-04 DIIS - @DF-RKS iter 4: -76.40876303752812 -4.38497e-05 1.66906e-04 DIIS - @DF-RKS iter 5: -76.40876530644380 -2.26892e-06 3.09647e-05 DIIS - @DF-RKS iter 6: -76.40876539146572 -8.50219e-08 1.00359e-06 DIIS - @DF-RKS iter 7: -76.40876539157136 -1.05643e-10 6.84599e-08 DIIS - @DF-RKS iter 8: -76.40876539157173 -3.69482e-13 2.05271e-08 DIIS - @DF-RKS iter 9: -76.40876539157176 -2.84217e-14 2.31907e-09 DIIS - @DF-RKS iter 10: -76.40876539157183 -7.10543e-14 1.07811e-10 DIIS - @DF-RKS iter 11: -76.40876539157185 -1.42109e-14 4.81183e-12 DIIS - Energy and wave function converged. - - - ==> Post-Iterations <== - - Orbital Energies [Eh] - --------------------- - - Doubly Occupied: - - 1Ap -19.136599 2Ap -1.002020 3Ap -0.520517 - 4Ap -0.372989 1App -0.291893 - - Virtual: - - 5Ap 0.065117 6Ap 0.151442 7Ap 0.776242 - 8Ap 0.869968 2App 0.890685 9Ap 0.896819 - 10Ap 1.068063 11Ap 1.195185 12Ap 1.726956 - 3App 1.744504 4App 1.778439 13Ap 2.291665 - 14Ap 2.593085 15Ap 3.556529 - - Final Occupation by Irrep: - Ap App - DOCC [ 4, 1 ] - - @DF-RKS Final Energy: -76.40876539157185 - - => Energetics <= - - Nuclear Repulsion Energy = 9.1759977523739096 - One-Electron Energy = -123.0926939570827727 - Two-Electron Energy = 45.0701146349170401 - DFT Exchange-Correlation Energy = -7.5621838217800219 - Empirical Dispersion Energy = 0.0000000000000000 - VV10 Nonlocal Energy = 0.0000000000000000 - Total Energy = -76.4087653915718477 - -Computation Completed - - -Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] - -Properties computed using the SCF density matrix - - Nuclear Dipole Moment: [e a0] - X: 0.0066 Y: -0.9878 Z: 0.0000 - - Electronic Dipole Moment: [e a0] - X: -0.0039 Y: 0.1642 Z: 0.0000 - - Dipole Moment: [e a0] - X: 0.0026 Y: -0.8236 Z: 0.0000 Total: 0.8236 - - Dipole Moment: [D] - X: 0.0067 Y: -2.0934 Z: 0.0000 Total: 2.0934 - - -*** tstop() called on n091 at Sat Oct 22 01:51:52 2022 -Module time: - user time = 3.03 seconds = 0.05 minutes - system time = 0.03 seconds = 0.00 minutes - total time = 1 seconds = 0.02 minutes -Total time: - user time = 3.03 seconds = 0.05 minutes - system time = 0.03 seconds = 0.00 minutes - total time = 1 seconds = 0.02 minutes -Giraffe The Energy is -76.408765391572 - - Psi4 stopped on: Saturday, 22 October 2022 01:51AM - Psi4 wall time for execution: 0:00:00.81 - -*** Psi4 exiting successfully. Buy a developer a beer! diff --git a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step3/DispsInit/8/timer.dat b/Example/1_H2O/psi4/CMA_0A/manual_submission/Step3/DispsInit/8/timer.dat deleted file mode 100644 index 38f2f4fe..00000000 --- a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step3/DispsInit/8/timer.dat +++ /dev/null @@ -1,76 +0,0 @@ - -Host: n091 - -Timers On : Sat Oct 22 01:51:51 2022 -Timers Off: Sat Oct 22 01:51:52 2022 - -Wall Time: 1.64 seconds - - Time (seconds) -Module User System Wall Calls -V: Grid : 0.117u 0.000s 0.017w 1 calls -DFH: sparsity prep : 0.100u 0.000s 0.015w 1 calls -DFH: initialize() : 0.350u 0.017s 0.057w 1 calls -DFH: AO Construction : 0.000u 0.000s 0.001w 1 calls -DFH: AO-Met. Contraction : 0.000u 0.000s 0.000w 1 calls -HF: Form core H : 0.017u 0.000s 0.004w 1 calls -HF: Form S/X : 0.000u 0.000s 0.000w 1 calls -HF: Guess : 1.117u 0.017s 0.170w 1 calls -SAD Guess : 1.050u 0.017s 0.160w 1 calls -HF: Form G : 2.067u 0.000s 0.311w 12 calls -RV: Form V : 1.983u 0.000s 0.300w 12 calls -Properties : 0.107p 6708 calls -Functional : 0.961p 6708 calls -V_xc : 0.118p 6708 calls -JK: D : 0.000u 0.000s 0.000w 12 calls -JK: USO2AO : 0.017u 0.000s 0.000w 12 calls -JK: JK : 0.000u 0.000s 0.001w 12 calls -DFH: compute_JK() : 0.000u 0.000s 0.001w 12 calls -DFH: Grabbing AOs : 0.000u 0.000s 0.000w 12 calls -DFH: compute_J : 0.000u 0.000s 0.000w 12 calls -DFH: compute_K : 0.000u 0.000s 0.000w 12 calls -JK: AO2USO : 0.000u 0.000s 0.000w 12 calls -HF: Form F : 0.000u 0.000s 0.000w 12 calls -HF: Form D : 0.000u 0.000s 0.000w 12 calls -HF: DIIS : 0.050u 0.000s 0.006w 11 calls -DIISManager::add_entry : 0.000u 0.000s 0.001w 11 calls -DIISManager::extrapolate : 0.000u 0.000s 0.001w 11 calls -bMatrix setup : 0.000u 0.000s 0.000w 11 calls -bMatrix pseudoinverse : 0.000u 0.000s 0.000w 11 calls -New vector : 0.000u 0.000s 0.000w 11 calls -HF: Form C : 0.000u 0.000s 0.001w 11 calls - --------------------------------------------------------------------------------------- -V: Grid : 0.117u 0.000s 0.017w 1 calls -DFH: sparsity prep : 0.100u 0.000s 0.015w 1 calls -DFH: initialize() : 0.350u 0.017s 0.057w 1 calls -| DFH: AO Construction : 0.000u 0.000s 0.001w 1 calls -| DFH: AO-Met. Contraction : 0.000u 0.000s 0.000w 1 calls -HF: Form core H : 0.017u 0.000s 0.004w 1 calls -HF: Form S/X : 0.000u 0.000s 0.000w 1 calls -HF: Guess : 1.117u 0.017s 0.170w 1 calls -| SAD Guess : 1.050u 0.017s 0.160w 1 calls -HF: Form G : 2.067u 0.000s 0.311w 12 calls -| RV: Form V : 1.983u 0.000s 0.300w 12 calls -| | Properties : 0.107p 6708 calls -| | Functional : 0.961p 6708 calls -| | V_xc : 0.118p 6708 calls -| JK: D : 0.000u 0.000s 0.000w 12 calls -| JK: USO2AO : 0.017u 0.000s 0.000w 12 calls -| JK: JK : 0.000u 0.000s 0.001w 12 calls -| | DFH: compute_JK() : 0.000u 0.000s 0.001w 12 calls -| | | DFH: Grabbing AOs : 0.000u 0.000s 0.000w 12 calls -| | | DFH: compute_J : 0.000u 0.000s 0.000w 12 calls -| | | DFH: compute_K : 0.000u 0.000s 0.000w 12 calls -| JK: AO2USO : 0.000u 0.000s 0.000w 12 calls -HF: Form F : 0.000u 0.000s 0.000w 12 calls -HF: Form D : 0.000u 0.000s 0.000w 12 calls -HF: DIIS : 0.050u 0.000s 0.006w 11 calls -| DIISManager::add_entry : 0.000u 0.000s 0.001w 11 calls -| DIISManager::extrapolate : 0.000u 0.000s 0.001w 11 calls -| | bMatrix setup : 0.000u 0.000s 0.000w 11 calls -| | bMatrix pseudoinverse : 0.000u 0.000s 0.000w 11 calls -| | New vector : 0.000u 0.000s 0.000w 11 calls -HF: Form C : 0.000u 0.000s 0.001w 11 calls - -************************************************************************************** diff --git a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step3/DispsInit/9/input.dat b/Example/1_H2O/psi4/CMA_0A/manual_submission/Step3/DispsInit/9/input.dat deleted file mode 100644 index 78507bf9..00000000 --- a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step3/DispsInit/9/input.dat +++ /dev/null @@ -1,24 +0,0 @@ -# o-Benzyne preliminary computations - -memory 14 gb - -molecule { - 0 1 - units bohr - H 0.0000000000 -1.4221446069 0.9939633569 - O 0.0000000000 -0.0049723254 -0.1254971809 - H 0.0000000000 1.4271169322 0.9978774440 -} - -set { - basis 6-31g* - reference rhf - e_convergence 10 - d_convergence 10 - r_convergence 8 - maxiter 300 - freeze_core True -} - -e, wfn = energy('b3lyp', return_wfn = True) -psi4.print_out('Giraffe The Energy is %.12f \n'%(e)) diff --git a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step3/DispsInit/9/output.dat b/Example/1_H2O/psi4/CMA_0A/manual_submission/Step3/DispsInit/9/output.dat deleted file mode 100644 index e41241a4..00000000 --- a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step3/DispsInit/9/output.dat +++ /dev/null @@ -1,325 +0,0 @@ - - ----------------------------------------------------------------------- - Psi4: An Open-Source Ab Initio Electronic Structure Package - Psi4 1.4a2.dev629 - - Git: Rev {master} 2938fc2 dirty - - - D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, - M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, - A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, - R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, - J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, - B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, - K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, - F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, - J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 - - Additional Code Authors - E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, - J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, - P. Verma, and M. H. Lechner - - Previous Authors, Complete List of Code Contributors, - and Citations for Specific Modules - https://github.com/psi4/psi4/blob/master/codemeta.json - https://github.com/psi4/psi4/graphs/contributors - http://psicode.org/psi4manual/master/introduction.html#citing-psifour - - ----------------------------------------------------------------------- - - - Psi4 started on: Saturday, 22 October 2022 01:52AM - - Process ID: 21406 - Host: n091 - PSIDATADIR: /opt/psi/4/master/share/psi4 - Memory: 500.0 MiB - Threads: 4 - - ==> Input File <== - --------------------------------------------------------------------------- -# o-Benzyne preliminary computations - -memory 14 gb - -molecule { - 0 1 - units bohr - H 0.0000000000 -1.4221446069 0.9939633569 - O 0.0000000000 -0.0049723254 -0.1254971809 - H 0.0000000000 1.4271169322 0.9978774440 -} - -set { - basis 6-31g* - reference rhf - e_convergence 10 - d_convergence 10 - r_convergence 8 - maxiter 300 - freeze_core True -} - -e, wfn = energy('b3lyp', return_wfn = True) -psi4.print_out('Giraffe The Energy is %.12f \n'%(e)) --------------------------------------------------------------------------- - - Memory set to 13.039 GiB by Python driver. - -Scratch directory: /tmp/794765.9.gen6.q/ - -*** tstart() called on n091 -*** at Sat Oct 22 01:52:06 2022 - - => Loading Basis Set <= - - Name: 6-31G* - Role: ORBITAL - Keyword: BASIS - atoms 1, 3 entry H line 44 file /opt/psi/4/master/share/psi4/basis/6-31gs.gbs - atoms 2 entry O line 145 file /opt/psi/4/master/share/psi4/basis/6-31gs.gbs - - - --------------------------------------------------------- - SCF - by Justin Turney, Rob Parrish, Andy Simmonett - and Daniel G. A. Smith - RKS Reference - 4 Threads, 13351 MiB Core - --------------------------------------------------------- - - ==> Geometry <== - - Molecular point group: cs - Full point group: Cs - - Geometry (in Bohr), charge = 0, multiplicity = 1: - - Center X Y Z Mass - ------------ ----------------- ----------------- ----------------- ----------------- - H 1.418006997245 -0.993957231280 0.000000000000 1.007825032230 - O 0.000834715745 0.125503306520 0.000000000000 15.994914619570 - H -1.431254541855 -0.997871318380 0.000000000000 1.007825032230 - - Running in cs symmetry. - - Rotational constants: A = 26.74439 B = 14.71429 C = 9.49198 [cm^-1] - Rotational constants: A = 801776.73276 B = 441123.42706 C = 284562.27743 [MHz] - Nuclear repulsion = 9.175997752373910 - - Charge = 0 - Multiplicity = 1 - Electrons = 10 - Nalpha = 5 - Nbeta = 5 - - ==> Algorithm <== - - SCF Algorithm Type is DF. - DIIS enabled. - MOM disabled. - Fractional occupation disabled. - Guess Type is SAD. - Energy threshold = 1.00e-10 - Density threshold = 1.00e-10 - Integral threshold = 0.00e+00 - - ==> Primary Basis <== - - Basis Set: 6-31G* - Blend: 6-31G* - Number of shells: 10 - Number of basis function: 19 - Number of Cartesian functions: 19 - Spherical Harmonics?: false - Max angular momentum: 2 - - ==> DFT Potential <== - - => Composite Functional: B3LYP <= - - B3LYP Hyb-GGA Exchange-Correlation Functional - - P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) - - Deriv = 1 - GGA = TRUE - Meta = FALSE - - Exchange Hybrid = TRUE - MP2 Hybrid = FALSE - - => Exchange Functionals <= - - 0.0800 Slater exchange - 0.7200 Becke 88 - - => Exact (HF) Exchange <= - - 0.2000 HF - - => Correlation Functionals <= - - 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) - 0.8100 Lee, Yang & Parr - - => Molecular Quadrature <= - - Radial Scheme = TREUTLER - Pruning Scheme = NONE - Nuclear Scheme = TREUTLER - - BS radius alpha = 1 - Pruning alpha = 1 - Radial Points = 75 - Spherical Points = 302 - Total Points = 65911 - Total Blocks = 559 - Max Points = 256 - Max Functions = 19 - Weights Tolerance = 1.00E-15 - - => Loading Basis Set <= - - Name: (6-31G* AUX) - Role: JKFIT - Keyword: DF_BASIS_SCF - atoms 1, 3 entry H line 51 file /opt/psi/4/master/share/psi4/basis/cc-pvdz-jkfit.gbs - atoms 2 entry O line 221 file /opt/psi/4/master/share/psi4/basis/cc-pvdz-jkfit.gbs - - ==> Integral Setup <== - - DFHelper Memory: AOs need 0.001 GiB; user supplied 9.743 GiB. Using in-core AOs. - - ==> MemDFJK: Density-Fitted J/K Matrices <== - - J tasked: Yes - K tasked: Yes - wK tasked: No - OpenMP threads: 4 - Memory [MiB]: 9976 - Algorithm: Core - Schwarz Cutoff: 1E-12 - Mask sparsity (%): 0.0000 - Fitting Condition: 1E-10 - - => Auxiliary Basis Set <= - - Basis Set: (6-31G* AUX) - Blend: CC-PVDZ-JKFIT - Number of shells: 42 - Number of basis function: 131 - Number of Cartesian functions: 131 - Spherical Harmonics?: false - Max angular momentum: 3 - - Cached 100.0% of DFT collocation blocks in 0.036 [GiB]. - - Minimum eigenvalue in the overlap matrix is 2.2359181513E-02. - Reciprocal condition number of the overlap matrix is 4.7834025840E-03. - Using symmetric orthogonalization. - - ==> Pre-Iterations <== - - SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). - - ------------------------- - Irrep Nso Nmo - ------------------------- - A' 15 15 - A" 4 4 - ------------------------- - Total 19 19 - ------------------------- - - ==> Iterations <== - - Total Energy Delta E RMS |[F,P]| - - @DF-RKS iter SAD: -76.11464463419675 -7.61146e+01 0.00000e+00 - @DF-RKS iter 1: -76.26231386415193 -1.47669e-01 4.07188e-02 DIIS - @DF-RKS iter 2: -76.11232604535461 1.49988e-01 5.76131e-02 DIIS - @DF-RKS iter 3: -76.40871918788072 -2.96393e-01 6.20227e-04 DIIS - @DF-RKS iter 4: -76.40876303753942 -4.38497e-05 1.66906e-04 DIIS - @DF-RKS iter 5: -76.40876530645515 -2.26892e-06 3.09647e-05 DIIS - @DF-RKS iter 6: -76.40876539147695 -8.50218e-08 1.00359e-06 DIIS - @DF-RKS iter 7: -76.40876539158259 -1.05643e-10 6.84599e-08 DIIS - @DF-RKS iter 8: -76.40876539158306 -4.68958e-13 2.05271e-08 DIIS - @DF-RKS iter 9: -76.40876539158322 -1.56319e-13 2.31907e-09 DIIS - @DF-RKS iter 10: -76.40876539158310 1.13687e-13 1.07810e-10 DIIS - @DF-RKS iter 11: -76.40876539158315 -4.26326e-14 4.81181e-12 DIIS - Energy and wave function converged. - - - ==> Post-Iterations <== - - Orbital Energies [Eh] - --------------------- - - Doubly Occupied: - - 1Ap -19.136599 2Ap -1.002020 3Ap -0.520517 - 4Ap -0.372989 1App -0.291893 - - Virtual: - - 5Ap 0.065117 6Ap 0.151442 7Ap 0.776242 - 8Ap 0.869968 2App 0.890685 9Ap 0.896819 - 10Ap 1.068063 11Ap 1.195185 12Ap 1.726956 - 3App 1.744504 4App 1.778439 13Ap 2.291665 - 14Ap 2.593085 15Ap 3.556529 - - Final Occupation by Irrep: - Ap App - DOCC [ 4, 1 ] - - @DF-RKS Final Energy: -76.40876539158315 - - => Energetics <= - - Nuclear Repulsion Energy = 9.1759977523739096 - One-Electron Energy = -123.0926939570890397 - Two-Electron Energy = 45.0701146349126773 - DFT Exchange-Correlation Energy = -7.5621838217806907 - Empirical Dispersion Energy = 0.0000000000000000 - VV10 Nonlocal Energy = 0.0000000000000000 - Total Energy = -76.4087653915831453 - -Computation Completed - - -Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] - -Properties computed using the SCF density matrix - - Nuclear Dipole Moment: [e a0] - X: -0.0066 Y: -0.9878 Z: 0.0000 - - Electronic Dipole Moment: [e a0] - X: 0.0039 Y: 0.1642 Z: 0.0000 - - Dipole Moment: [e a0] - X: -0.0026 Y: -0.8236 Z: 0.0000 Total: 0.8236 - - Dipole Moment: [D] - X: -0.0067 Y: -2.0934 Z: 0.0000 Total: 2.0934 - - -*** tstop() called on n091 at Sat Oct 22 01:52:07 2022 -Module time: - user time = 3.03 seconds = 0.05 minutes - system time = 0.03 seconds = 0.00 minutes - total time = 1 seconds = 0.02 minutes -Total time: - user time = 3.03 seconds = 0.05 minutes - system time = 0.03 seconds = 0.00 minutes - total time = 1 seconds = 0.02 minutes -Giraffe The Energy is -76.408765391583 - - Psi4 stopped on: Saturday, 22 October 2022 01:52AM - Psi4 wall time for execution: 0:00:00.81 - -*** Psi4 exiting successfully. Buy a developer a beer! diff --git a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step3/DispsInit/9/timer.dat b/Example/1_H2O/psi4/CMA_0A/manual_submission/Step3/DispsInit/9/timer.dat deleted file mode 100644 index 14f32cfd..00000000 --- a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step3/DispsInit/9/timer.dat +++ /dev/null @@ -1,76 +0,0 @@ - -Host: n091 - -Timers On : Sat Oct 22 01:52:05 2022 -Timers Off: Sat Oct 22 01:52:07 2022 - -Wall Time: 1.65 seconds - - Time (seconds) -Module User System Wall Calls -V: Grid : 0.117u 0.000s 0.017w 1 calls -DFH: sparsity prep : 0.100u 0.000s 0.015w 1 calls -DFH: initialize() : 0.367u 0.017s 0.056w 1 calls -DFH: AO Construction : 0.017u 0.000s 0.001w 1 calls -DFH: AO-Met. Contraction : 0.000u 0.000s 0.000w 1 calls -HF: Form core H : 0.017u 0.000s 0.004w 1 calls -HF: Form S/X : 0.000u 0.000s 0.000w 1 calls -HF: Guess : 1.133u 0.000s 0.170w 1 calls -SAD Guess : 1.067u 0.000s 0.160w 1 calls -HF: Form G : 2.067u 0.000s 0.310w 12 calls -RV: Form V : 2.017u 0.000s 0.299w 12 calls -Properties : 0.107p 6708 calls -Functional : 0.960p 6708 calls -V_xc : 0.117p 6708 calls -JK: D : 0.000u 0.000s 0.000w 12 calls -JK: USO2AO : 0.000u 0.000s 0.000w 12 calls -JK: JK : 0.000u 0.000s 0.001w 12 calls -DFH: compute_JK() : 0.000u 0.000s 0.001w 12 calls -DFH: Grabbing AOs : 0.000u 0.000s 0.000w 12 calls -DFH: compute_J : 0.000u 0.000s 0.000w 12 calls -DFH: compute_K : 0.000u 0.000s 0.000w 12 calls -JK: AO2USO : 0.000u 0.000s 0.000w 12 calls -HF: Form F : 0.000u 0.000s 0.000w 12 calls -HF: Form D : 0.000u 0.000s 0.000w 12 calls -HF: DIIS : 0.033u 0.000s 0.006w 11 calls -DIISManager::add_entry : 0.017u 0.000s 0.001w 11 calls -DIISManager::extrapolate : 0.000u 0.000s 0.001w 11 calls -bMatrix setup : 0.000u 0.000s 0.000w 11 calls -bMatrix pseudoinverse : 0.000u 0.000s 0.000w 11 calls -New vector : 0.000u 0.000s 0.000w 11 calls -HF: Form C : 0.000u 0.000s 0.001w 11 calls - --------------------------------------------------------------------------------------- -V: Grid : 0.117u 0.000s 0.017w 1 calls -DFH: sparsity prep : 0.100u 0.000s 0.015w 1 calls -DFH: initialize() : 0.367u 0.017s 0.056w 1 calls -| DFH: AO Construction : 0.017u 0.000s 0.001w 1 calls -| DFH: AO-Met. Contraction : 0.000u 0.000s 0.000w 1 calls -HF: Form core H : 0.017u 0.000s 0.004w 1 calls -HF: Form S/X : 0.000u 0.000s 0.000w 1 calls -HF: Guess : 1.133u 0.000s 0.170w 1 calls -| SAD Guess : 1.067u 0.000s 0.160w 1 calls -HF: Form G : 2.067u 0.000s 0.310w 12 calls -| RV: Form V : 2.017u 0.000s 0.299w 12 calls -| | Properties : 0.107p 6708 calls -| | Functional : 0.960p 6708 calls -| | V_xc : 0.117p 6708 calls -| JK: D : 0.000u 0.000s 0.000w 12 calls -| JK: USO2AO : 0.000u 0.000s 0.000w 12 calls -| JK: JK : 0.000u 0.000s 0.001w 12 calls -| | DFH: compute_JK() : 0.000u 0.000s 0.001w 12 calls -| | | DFH: Grabbing AOs : 0.000u 0.000s 0.000w 12 calls -| | | DFH: compute_J : 0.000u 0.000s 0.000w 12 calls -| | | DFH: compute_K : 0.000u 0.000s 0.000w 12 calls -| JK: AO2USO : 0.000u 0.000s 0.000w 12 calls -HF: Form F : 0.000u 0.000s 0.000w 12 calls -HF: Form D : 0.000u 0.000s 0.000w 12 calls -HF: DIIS : 0.033u 0.000s 0.006w 11 calls -| DIISManager::add_entry : 0.017u 0.000s 0.001w 11 calls -| DIISManager::extrapolate : 0.000u 0.000s 0.001w 11 calls -| | bMatrix setup : 0.000u 0.000s 0.000w 11 calls -| | bMatrix pseudoinverse : 0.000u 0.000s 0.000w 11 calls -| | New vector : 0.000u 0.000s 0.000w 11 calls -HF: Form C : 0.000u 0.000s 0.001w 11 calls - -************************************************************************************** diff --git a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step3/auxiliary b/Example/1_H2O/psi4/CMA_0A/manual_submission/Step3/auxiliary deleted file mode 100644 index 3b3e0f7d..00000000 --- a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step3/auxiliary +++ /dev/null @@ -1,14 +0,0 @@ -Index, relative energy, directory -[('ref', 'ref'), 'ref', -76.408793347022, 1] -[(0, 0), 'plus', -76.408679142277, 2] -[(0, 0), 'minus', -76.408871148713, 3] -[(0, 1), 'plus', -76.408650600287, 4] -[(0, 1), 'minus', -76.408843769597, 5] -[(0, 2), 'plus', -76.408770406232, 6] -[(0, 2), 'minus', -76.408781576165, 7] -[(1, 1), 'plus', -76.408765391572, 8] -[(1, 1), 'minus', -76.408765391583, 9] -[(1, 2), 'plus', -76.408838294805, 10] -[(1, 2), 'minus', -76.408656816558, 11] -[(2, 2), 'plus', -76.408865826436, 12] -[(2, 2), 'minus', -76.408685200596, 13] diff --git a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step3/main.py b/Example/1_H2O/psi4/CMA_0A/manual_submission/Step3/main.py deleted file mode 100644 index 3855f06a..00000000 --- a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step3/main.py +++ /dev/null @@ -1,25 +0,0 @@ -from concordantmodes.options import Options - -options_kwargs = { - "queue": "gen3.q,gen4.q,gen6.q,debug.q", - "program_init": "psi4@master", - "program": "psi4@master", - "energy_regex": r"Giraffe The Energy is\s+(\-\d+\.\d+)", - "energy_regex_init": r"Giraffe The Energy is\s+(\-\d+\.\d+)", - "cart_insert_init": 7, - "cart_insert": 7, - "gen_disps": True, - "gen_disps_init": False, - "calc" : False, - "calc_init" : False, - "coords": "Redundant", - "success_regex_init": r"beer", - "success_regex": r"beer", -} -options_obj = Options(**options_kwargs) - -# 3. call Concordant Modes Program -from concordantmodes.cma import ConcordantModes - -CMA_obj = ConcordantModes(options_obj) -CMA_obj.run() diff --git a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step3/nohup.out b/Example/1_H2O/psi4/CMA_0A/manual_submission/Step3/nohup.out deleted file mode 100644 index 9f41ee7a..00000000 --- a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step3/nohup.out +++ /dev/null @@ -1,103 +0,0 @@ -Initial Geometric Internal Coordinate Values: -['1' '2'] R1 = 1.8130525861320914 -['2' '3'] R2 = 1.8130525861320914 -['1' '2' '3'] A1 = 103.58217001794341 -Final Geometric Internal Coordinate Values: -['1' '2'] R1 = 1.8130525861320914 -['2' '3'] R2 = 1.8130525861320914 -['1' '2' '3'] A1 = 103.58217001794341 -Final - Initial Geometric Internal Coordinate Values: -R1 = 0.0 -R2 = 0.0 -A1 = 0.0 -proj singular values: -[1.53208488 1.494938 0.88182498] - frequency #: 1 2 3 --------------------------------------------------- - frequency: 0.0 0.0 0.0 --------------------------------------------------- - H1 O2 STRE: 31.5 50.0 18.5 - O2 H3 STRE: 31.5 50.0 18.5 - H1 O2 H3 BEND: 37.1 0.0 62.9 - -Normal Coordinate Values: -Normal Coordinate #1 : -0.93281 -Normal Coordinate #2 : -0.00000 -Normal Coordinate #3 : 2.99541 -If something looks wrong with the final frequencies, check these energies! -(Job number 1 == Reference energy) :D -/home/vulcan/mel64643/packages/concordantmodes/Example/1_H2O/psi4/CMA_0A/manual_submission/Step3/DispsInit -this is the energy regex re.compile('Giraffe The Energy is\\s+(\\-\\d+\\.\\d+)') -Reference energy: -76.408793347022 --76.408679142277 --76.408871148713 --76.408650600287 --76.408843769597 --76.408770406232 --76.408781576165 --76.408765391572 --76.408765391583 --76.408838294805 --76.408656816558 --76.408865826436 --76.408685200596 -Relative energies plus-displacements on the diagonal and plus/plus-displacements on the off-diagonal elements -[[-1.14e-04 -1.43e-04 -2.29e-05] - [ 0.00e+00 -2.80e-05 4.49e-05] - [ 0.00e+00 0.00e+00 7.25e-05]] -Relative energies minus-displacements on the diagonal and minus/minus-displacements on the off-diagonal elements -[[ 7.78e-05 5.04e-05 -1.18e-05] - [ 0.00e+00 -2.80e-05 -1.37e-04] - [ 0.00e+00 0.00e+00 -1.08e-04]] --76.408685200596 -Computed Force Constants: -[[ 3.64e-01 5.11e-05 -1.87e-01] - [ 5.11e-05 5.59e-01 2.39e-05] - [-1.87e-01 2.39e-05 3.57e-01]] -Initial Frequencies: -/home/vulcan/mel64643/packages/concordantmodes/gf_method.py:67: ComplexWarning: Casting complex values to real discards the imaginary part - self.freq = self.freq.astype(float) -frequency # 1: 1735.85 -frequency # 2: 3852.40 -frequency # 3: 3974.94 -//////////////////////////////////////////// -// Total Energy Distribution (TED) // -//////////////////////////////////////////// - frequency #: 1 2 3 --------------------------------------------------- - frequency: 1735.8 3852.4 3974.9 --------------------------------------------------- - Mode # 1 41.6 58.4 0.0 - Mode # 2 0.0 0.0 100.0 - Mode # 3 58.4 41.6 0.0 - -TED Frequencies: -frequency # 1: 1735.85 -frequency # 2: 3852.40 -frequency # 3: 3974.94 -//////////////////////////////////////////// -// Total Energy Distribution (TED) // -//////////////////////////////////////////// - frequency #: 1 2 3 --------------------------------------------------- - frequency: 1735.8 3852.4 3974.9 --------------------------------------------------- - Mode # 1 100.0 0.0 0.0 - Mode # 2 0.0 100.0 0.0 - Mode # 3 0.0 0.0 100.0 - -3 -[[0, 0], [1, 1], [2, 2]] -proj singular values: -[1.53 1.49 0.88] -Normal Coordinate Values: -Normal Coordinate #1 : -1.78832 -Normal Coordinate #2 : -2.70786 -Normal Coordinate #3 : -0.00000 -The displacements have been generated, now they must be run locally. -Traceback (most recent call last): - File "/home/vulcan/mel64643/packages/concordantmodes/Example/1_H2O/psi4/CMA_0A/manual_submission/Step3/main.py", line 25, in - CMA_obj.run() - File "/home/vulcan/mel64643/packages/concordantmodes/cma.py", line 369, in run - raise RuntimeError -RuntimeError diff --git a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step3/templateInit.dat b/Example/1_H2O/psi4/CMA_0A/manual_submission/Step3/templateInit.dat deleted file mode 100644 index 9bef44a2..00000000 --- a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step3/templateInit.dat +++ /dev/null @@ -1,21 +0,0 @@ -# o-Benzyne preliminary computations - -memory 14 gb - -molecule { - 0 1 - units bohr -} - -set { - basis 6-31g* - reference rhf - e_convergence 10 - d_convergence 10 - r_convergence 8 - maxiter 300 - freeze_core True -} - -e, wfn = energy('b3lyp', return_wfn = True) -psi4.print_out('Giraffe The Energy is %.12f \n'%(e)) diff --git a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step4/Disps/1/input.dat b/Example/1_H2O/psi4/CMA_0A/manual_submission/Step4/Disps/1/input.dat deleted file mode 100644 index 6efb90f8..00000000 --- a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step4/Disps/1/input.dat +++ /dev/null @@ -1,24 +0,0 @@ -# o-Benzyne preliminary computations - -memory 14 gb - -molecule { - 0 1 - units bohr - H -0.0000000000 -1.4246254000 0.9959240800 - O 0.0000000000 0.0000000000 -0.1255045400 - H -0.0000000000 1.4246254000 0.9959240800 -} - -set { - basis cc-pvtz - reference rhf - e_convergence 10 - d_convergence 10 - r_convergence 8 - maxiter 300 - freeze_core True -} - -e, wfn = energy('ccsd(t)', return_wfn = True) -psi4.print_out('Giraffe The Energy is %.12f \n'%(e)) diff --git a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step4/Disps/1/output.dat b/Example/1_H2O/psi4/CMA_0A/manual_submission/Step4/Disps/1/output.dat deleted file mode 100644 index eed85632..00000000 --- a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step4/Disps/1/output.dat +++ /dev/null @@ -1,533 +0,0 @@ - - ----------------------------------------------------------------------- - Psi4: An Open-Source Ab Initio Electronic Structure Package - Psi4 1.4a2.dev629 - - Git: Rev {master} 2938fc2 dirty - - - D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, - M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, - A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, - R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, - J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, - B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, - K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, - F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, - J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 - - Additional Code Authors - E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, - J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, - P. Verma, and M. H. Lechner - - Previous Authors, Complete List of Code Contributors, - and Citations for Specific Modules - https://github.com/psi4/psi4/blob/master/codemeta.json - https://github.com/psi4/psi4/graphs/contributors - http://psicode.org/psi4manual/master/introduction.html#citing-psifour - - ----------------------------------------------------------------------- - - - Psi4 started on: Monday, 24 October 2022 12:09PM - - Process ID: 4770 - Host: n051 - PSIDATADIR: /opt/psi/4/master/share/psi4 - Memory: 500.0 MiB - Threads: 4 - - ==> Input File <== - --------------------------------------------------------------------------- -# o-Benzyne preliminary computations - -memory 14 gb - -molecule { - 0 1 - units bohr - H -0.0000000000 -1.4246254000 0.9959240800 - O 0.0000000000 0.0000000000 -0.1255045400 - H -0.0000000000 1.4246254000 0.9959240800 -} - -set { - basis cc-pvtz - reference rhf - e_convergence 10 - d_convergence 10 - r_convergence 8 - maxiter 300 - freeze_core True -} - -e, wfn = energy('ccsd(t)', return_wfn = True) -psi4.print_out('Giraffe The Energy is %.12f \n'%(e)) --------------------------------------------------------------------------- - - Memory set to 13.039 GiB by Python driver. - -Scratch directory: /tmp/795444.1.gen4.q/ - -*** tstart() called on n051 -*** at Mon Oct 24 12:09:41 2022 - - => Loading Basis Set <= - - Name: CC-PVTZ - Role: ORBITAL - Keyword: BASIS - atoms 1, 3 entry H line 23 file /opt/psi/4/master/share/psi4/basis/cc-pvtz.gbs - atoms 2 entry O line 262 file /opt/psi/4/master/share/psi4/basis/cc-pvtz.gbs - - - --------------------------------------------------------- - SCF - by Justin Turney, Rob Parrish, Andy Simmonett - and Daniel G. A. Smith - RHF Reference - 4 Threads, 13351 MiB Core - --------------------------------------------------------- - - ==> Geometry <== - - Molecular point group: c2v - Full point group: C2v - - Geometry (in Bohr), charge = 0, multiplicity = 1: - - Center X Y Z Mass - ------------ ----------------- ----------------- ----------------- ----------------- - H 0.000000000000 -1.424625400000 0.995924078091 1.007825032230 - O 0.000000000000 0.000000000000 -0.125504541909 15.994914619570 - H -0.000000000000 1.424625400000 0.995924078091 1.007825032230 - - Running in c2v symmetry. - - Rotational constants: A = 26.74122 B = 14.71559 C = 9.49212 [cm^-1] - Rotational constants: A = 801681.62459 B = 441162.33894 C = 284566.48700 [MHz] - Nuclear repulsion = 9.175865170715298 - - Charge = 0 - Multiplicity = 1 - Electrons = 10 - Nalpha = 5 - Nbeta = 5 - - ==> Algorithm <== - - SCF Algorithm Type is PK. - DIIS enabled. - MOM disabled. - Fractional occupation disabled. - Guess Type is SAD. - Energy threshold = 1.00e-10 - Density threshold = 1.00e-10 - Integral threshold = 0.00e+00 - - ==> Primary Basis <== - - Basis Set: CC-PVTZ - Blend: CC-PVTZ - Number of shells: 22 - Number of basis function: 58 - Number of Cartesian functions: 65 - Spherical Harmonics?: true - Max angular momentum: 3 - - ==> Integral Setup <== - - Using in-core PK algorithm. - Calculation information: - Number of atoms: 3 - Number of AO shells: 22 - Number of primitives: 42 - Number of atomic orbitals: 65 - Number of basis functions: 58 - - Integral cutoff 1.00e-12 - Number of threads: 4 - - Performing in-core PK - Using 2929232 doubles for integral storage. - We computed 43467 shell quartets total. - Whereas there are 32131 unique shell quartets. - 35.28 percent of shell quartets recomputed by reordering. - - ==> DiskJK: Disk-Based J/K Matrices <== - - J tasked: Yes - K tasked: Yes - wK tasked: No - Memory [MiB]: 10013 - Schwarz Cutoff: 1E-12 - - OpenMP threads: 4 - - Minimum eigenvalue in the overlap matrix is 2.2512814586E-03. - Reciprocal condition number of the overlap matrix is 5.1641568133E-04. - Using symmetric orthogonalization. - - ==> Pre-Iterations <== - - SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). - - ------------------------- - Irrep Nso Nmo - ------------------------- - A1 23 23 - A2 7 7 - B1 11 11 - B2 17 17 - ------------------------- - Total 58 58 - ------------------------- - - ==> Iterations <== - - Total Energy Delta E RMS |[F,P]| - - @RHF iter SAD: -75.49984560216004 -7.54998e+01 0.00000e+00 - @RHF iter 1: -75.97838441582421 -4.78539e-01 1.43650e-02 DIIS - @RHF iter 2: -76.03096649682793 -5.25821e-02 9.29043e-03 DIIS - @RHF iter 3: -76.05653006434190 -2.55636e-02 6.93793e-04 DIIS - @RHF iter 4: -76.05691983418858 -3.89770e-04 1.69847e-04 DIIS - @RHF iter 5: -76.05694457289388 -2.47387e-05 3.51917e-05 DIIS - @RHF iter 6: -76.05694613288348 -1.55999e-06 6.79625e-06 DIIS - @RHF iter 7: -76.05694619215600 -5.92725e-08 1.07780e-06 DIIS - @RHF iter 8: -76.05694619337248 -1.21648e-09 1.64313e-07 DIIS - @RHF iter 9: -76.05694619340147 -2.89901e-11 4.59078e-08 DIIS - @RHF iter 10: -76.05694619340387 -2.40163e-12 6.00155e-09 DIIS - @RHF iter 11: -76.05694619340387 0.00000e+00 8.43089e-10 DIIS - @RHF iter 12: -76.05694619340399 -1.13687e-13 1.36270e-10 DIIS - @RHF iter 13: -76.05694619340402 -2.84217e-14 1.63426e-11 DIIS - Energy and wave function converged. - - - ==> Post-Iterations <== - - Orbital Energies [Eh] - --------------------- - - Doubly Occupied: - - 1A1 -20.555585 2A1 -1.345240 1B2 -0.706805 - 3A1 -0.579155 1B1 -0.504608 - - Virtual: - - 4A1 0.141864 2B2 0.204046 3B2 0.541748 - 5A1 0.604355 6A1 0.667973 2B1 0.787211 - 7A1 0.795792 4B2 0.805753 1A2 0.862648 - 3B1 0.951096 8A1 1.134430 5B2 1.198540 - 6B2 1.522759 9A1 1.564981 4B1 2.040301 - 7B2 2.054866 2A2 2.063150 10A1 2.172450 - 11A1 2.233608 12A1 2.584358 8B2 2.964767 - 5B1 3.346986 13A1 3.485413 3A2 3.588113 - 9B2 3.659077 6B1 3.797563 10B2 3.876436 - 14A1 3.886771 4A2 3.963406 7B1 4.016813 - 11B2 4.072642 15A1 4.191150 5A2 4.305823 - 16A1 4.374839 12B2 4.594262 8B1 4.682100 - 13B2 4.861668 17A1 5.157033 18A1 5.250132 - 14B2 5.523814 9B1 6.051625 19A1 6.574639 - 10B1 6.913903 6A2 6.937808 11B1 7.004305 - 20A1 7.017380 15B2 7.036960 21A1 7.176102 - 7A2 7.235069 22A1 7.449053 16B2 7.793111 - 17B2 8.286764 23A1 12.836801 - - Final Occupation by Irrep: - A1 A2 B1 B2 - DOCC [ 3, 0, 1, 1 ] - - @RHF Final Energy: -76.05694619340402 - - => Energetics <= - - Nuclear Repulsion Energy = 9.1758651707152978 - One-Electron Energy = -123.0828375213168897 - Two-Electron Energy = 37.8500261571975898 - Total Energy = -76.0569461934040021 - -Computation Completed - - -Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] - -Properties computed using the SCF density matrix - - Nuclear Dipole Moment: [e a0] - X: 0.0000 Y: 0.0000 Z: 0.9878 - - Electronic Dipole Moment: [e a0] - X: 0.0000 Y: 0.0000 Z: -0.1846 - - Dipole Moment: [e a0] - X: 0.0000 Y: 0.0000 Z: 0.8032 Total: 0.8032 - - Dipole Moment: [D] - X: 0.0000 Y: 0.0000 Z: 2.0416 Total: 2.0416 - - -*** tstop() called on n051 at Mon Oct 24 12:09:42 2022 -Module time: - user time = 2.03 seconds = 0.03 minutes - system time = 0.04 seconds = 0.00 minutes - total time = 1 seconds = 0.02 minutes -Total time: - user time = 2.03 seconds = 0.03 minutes - system time = 0.04 seconds = 0.00 minutes - total time = 1 seconds = 0.02 minutes - MINTS: Wrapper to libmints. - by Justin Turney - - Calculation information: - Number of threads: 4 - Number of atoms: 3 - Number of AO shells: 22 - Number of SO shells: 16 - Number of primitives: 42 - Number of atomic orbitals: 65 - Number of basis functions: 58 - - Number of irreps: 4 - Integral cutoff 0.00e+00 - Number of functions per irrep: [ 23 7 11 17 ] - - OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals - stored in file 35. - - Computing two-electron integrals...done - Computed 360572 non-zero two-electron integrals. - Stored in file 33. - - -*** tstart() called on n051 -*** at Mon Oct 24 12:09:42 2022 - - - Wfn Parameters: - -------------------- - Wavefunction = CCSD_T - Number of irreps = 4 - Number of MOs = 58 - Number of active MOs = 57 - AO-Basis = NONE - Semicanonical = false - Reference = RHF - Print Level = 1 - - IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR - ----- ----- ------ ------ ------ ------ ------ - A1 23 1 2 0 20 0 - A2 7 0 0 0 7 0 - B1 11 0 1 0 10 0 - B2 17 0 1 0 16 0 - Transforming integrals... - IWL integrals will be deleted. - (OO|OO)... - Presorting SO-basis two-electron integrals. - Sorting File: SO Ints (nn|nn) nbuckets = 1 - Transforming the one-electron integrals and constructing Fock matrices - Starting first half-transformation. - Sorting half-transformed integrals. - First half integral transformation complete. - Starting second half-transformation. - Two-electron integral transformation complete. - (OO|OV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (OO|VV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (OV|OO)... - Starting first half-transformation. - Sorting half-transformed integrals. - First half integral transformation complete. - Starting second half-transformation. - Two-electron integral transformation complete. - (OV|OV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (OV|VV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (VV|OO)... - Starting first half-transformation. - Sorting half-transformed integrals. - First half integral transformation complete. - Starting second half-transformation. - Two-electron integral transformation complete. - (VV|OV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (VV|VV)... - Starting second half-transformation. - Two-electron integral transformation complete. - Frozen core energy = -61.31166475271063 - - Size of irrep 0 of integrals: 0.648 (MW) / 5.184 (MB) - Size of irrep 1 of integrals: 0.360 (MW) / 2.880 (MB) - Size of irrep 2 of integrals: 0.389 (MW) / 3.115 (MB) - Size of irrep 3 of integrals: 0.608 (MW) / 4.867 (MB) - Total: 2.006 (MW) / 16.046 (MB) - - Size of irrep 0 of integrals: 0.053 (MW) / 0.425 (MB) - Size of irrep 1 of integrals: 0.024 (MW) / 0.192 (MB) - Size of irrep 2 of integrals: 0.029 (MW) / 0.235 (MB) - Size of irrep 3 of integrals: 0.046 (MW) / 0.368 (MB) - Total: 0.152 (MW) / 1.220 (MB) - - Size of irrep 0 of tijab amplitudes: 0.005 (MW) / 0.039 (MB) - Size of irrep 1 of tijab amplitudes: 0.001 (MW) / 0.010 (MB) - Size of irrep 2 of tijab amplitudes: 0.002 (MW) / 0.020 (MB) - Size of irrep 3 of tijab amplitudes: 0.003 (MW) / 0.025 (MB) - Total: 0.012 (MW) / 0.093 (MB) - - Nuclear Rep. energy = 9.17586517071530 - SCF energy = -76.05694619340402 - One-electron energy = -41.57067770841179 - Two-electron energy = 17.64953109700322 - Reference energy = -76.05694619340389 - -*** tstop() called on n051 at Mon Oct 24 12:09:43 2022 -Module time: - user time = 0.38 seconds = 0.01 minutes - system time = 0.08 seconds = 0.00 minutes - total time = 1 seconds = 0.02 minutes -Total time: - user time = 3.01 seconds = 0.05 minutes - system time = 0.13 seconds = 0.00 minutes - total time = 2 seconds = 0.03 minutes - ************************** - * * - * CCENERGY * - * * - ************************** - - Nuclear Rep. energy (wfn) = 9.175865170715298 - SCF energy (wfn) = -76.056946193404016 - Reference energy (file100) = -76.056946193403888 - - Input parameters: - ----------------- - Wave function = CCSD_T - Reference wfn = RHF - Brueckner = No - Memory (Mbytes) = 14000.0 - Maxiter = 300 - R_Convergence = 1.0e-08 - E_Convergence = 1.0e-10 - Restart = Yes - DIIS = Yes - AO Basis = NONE - ABCD = NEW - Cache Level = 2 - Cache Type = LOW - Print Level = 1 - Num. of threads = 4 - # Amps to Print = 10 - Print MP2 Amps? = No - Analyze T2 Amps = No - Print Pair Ener = No - Local CC = No - SCS-MP2 = False - SCSN-MP2 = False - SCS-CCSD = False - -MP2 correlation energy -0.2617111539921145 - Solving CC Amplitude Equations - ------------------------------ - Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag - ---- --------------------- --------- ---------- ---------- ---------- -------- - 0 -0.261711153992115 0.000e+00 0.000000 0.000000 0.000000 0.116210 - 1 -0.262027959170025 2.912e-02 0.005707 0.009297 0.009297 0.119871 - 2 -0.266874495062262 1.004e-02 0.005905 0.009456 0.009456 0.124553 - 3 -0.267584649606284 3.225e-03 0.006493 0.010594 0.010594 0.126205 - 4 -0.267576929915736 6.557e-04 0.006531 0.010686 0.010686 0.126413 - 5 -0.267598849025210 2.070e-04 0.006551 0.010776 0.010776 0.126461 - 6 -0.267599392081677 6.175e-05 0.006557 0.010812 0.010812 0.126457 - 7 -0.267599477275412 1.982e-05 0.006560 0.010828 0.010828 0.126456 - 8 -0.267599166329533 5.098e-06 0.006561 0.010833 0.010833 0.126455 - 9 -0.267599077305757 1.048e-06 0.006561 0.010833 0.010833 0.126455 - 10 -0.267599090227979 2.347e-07 0.006561 0.010833 0.010833 0.126455 - 11 -0.267599088923970 4.559e-08 0.006561 0.010834 0.010834 0.126455 - 12 -0.267599090549705 1.010e-08 0.006561 0.010834 0.010834 0.126455 - 13 -0.267599090587879 2.426e-09 0.006561 0.010834 0.010834 0.126455 - 14 -0.267599090597045 6.036e-10 0.006561 0.010834 0.010834 0.126455 - - Iterations converged. - - - Largest TIA Amplitudes: - 2 27 -0.0075232754 - 1 0 0.0058497681 - 3 41 -0.0058208327 - 2 28 -0.0049346779 - 1 3 -0.0045601107 - 1 5 -0.0041865631 - 0 2 -0.0040247505 - 1 2 0.0038579510 - 3 46 -0.0038475697 - 1 11 -0.0037850582 - - Largest TIjAb Amplitudes: - 2 2 27 27 -0.0476609522 - 1 1 2 2 -0.0295849536 - 3 3 38 38 -0.0270795588 - 1 2 2 27 0.0259253229 - 2 1 27 2 0.0259253229 - 3 3 1 1 -0.0253314480 - 3 3 39 39 -0.0226715320 - 2 3 27 39 0.0222651857 - 3 2 39 27 0.0222651857 - 1 1 38 38 -0.0221567795 - - SCF energy (wfn) = -76.056946193404016 - Reference energy (file100) = -76.056946193403888 - - Opposite-spin MP2 correlation energy = -0.198148415814944 - Same-spin MP2 correlation energy = -0.063562738177171 - Singles MP2 correlation energy = -0.000000000000000 - MP2 correlation energy = -0.261711153992115 - * MP2 total energy = -76.318657347395998 - - Opposite-spin CCSD correlation energy = -0.210925239256677 - Same-spin CCSD correlation energy = -0.056673851340368 - Singles CCSD correlation energy = 0.000000000000000 - CCSD correlation energy = -0.267599090597045 - * CCSD total energy = -76.324545284000934 - - ************************** - * * - * CCTRIPLES * - * * - ************************** - - - Wave function = CCSD_T - Reference wfn = RHF - - Nuclear Rep. energy (wfn) = 9.175865170715298 - SCF energy (wfn) = -76.056946193404016 - Reference energy (file100) = -76.056946193403888 - CCSD energy (file100) = -0.267599090597045 - Total CCSD energy (file100) = -76.324545284000934 - - Number of ijk index combinations: 20 - Memory available in words : 1750000000 - ~Words needed per explicit thread: 32000 - Number of threads for explicit ijk threading: 4 - - MKL num_threads set to 1 for explicit threading. - - (T) energy = -0.007671234894980 - * CCSD(T) total energy = -76.332216518895919 - -Giraffe The Energy is -76.332216518896 - - Psi4 stopped on: Monday, 24 October 2022 12:09PM - Psi4 wall time for execution: 0:00:04.66 - -*** Psi4 exiting successfully. Buy a developer a beer! diff --git a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step4/Disps/1/timer.dat b/Example/1_H2O/psi4/CMA_0A/manual_submission/Step4/Disps/1/timer.dat deleted file mode 100644 index a0c5f193..00000000 --- a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step4/Disps/1/timer.dat +++ /dev/null @@ -1,92 +0,0 @@ - -Host: n051 - -Timers On : Mon Oct 24 12:09:39 2022 -Timers Off: Mon Oct 24 12:09:46 2022 - -Wall Time: 6.50 seconds - - Time (seconds) -Module User System Wall Calls -Total PK formation time : 0.517u 0.000s 0.404w 1 calls -HF: Form core H : 0.050u 0.000s 0.009w 1 calls -HF: Form S/X : 0.000u 0.000s 0.000w 1 calls -HF: Guess : 1.683u 0.033s 0.264w 1 calls -SAD Guess : 1.617u 0.033s 0.254w 1 calls -HF: Form G : 0.250u 0.017s 0.038w 14 calls -JK: D : 0.000u 0.000s 0.000w 14 calls -JK: USO2AO : 0.017u 0.000s 0.001w 14 calls -JK: JK : 0.233u 0.017s 0.036w 14 calls -PK computes JK : 0.233u 0.017s 0.036w 14 calls -JK: AO2USO : 0.000u 0.000s 0.001w 14 calls -HF: Form F : 0.000u 0.000s 0.000w 14 calls -HF: Form D : 0.000u 0.000s 0.000w 14 calls -HF: DIIS : 0.183u 0.000s 0.037w 13 calls -DIISManager::add_entry : 0.150u 0.000s 0.030w 13 calls -DIISManager::extrapolate : 0.000u 0.000s 0.001w 13 calls -bMatrix setup : 0.000u 0.000s 0.000w 13 calls -bMatrix pseudoinverse : 0.000u 0.000s 0.001w 13 calls -New vector : 0.000u 0.000s 0.000w 13 calls -HF: Form C : 0.033u 0.000s 0.002w 13 calls -ccenergy : 13.067u 0.633s 2.647w 1 calls -F build : 0.050u 0.000s 0.013w 14 calls -Wmbej build : 0.117u 0.000s 0.022w 14 calls -C->Wmbej : 0.000u 0.000s 0.001w 14 calls -F->Wmbej : 0.100u 0.000s 0.013w 14 calls -E->Wmbej : 0.000u 0.000s 0.003w 14 calls -X->Wmbej : 0.017u 0.000s 0.004w 14 calls -Z : 0.017u 0.000s 0.003w 14 calls -T2 Build : 0.550u 0.100s 0.094w 14 calls -BT2 : 0.383u 0.100s 0.062w 14 calls -ABCD:new : 0.383u 0.100s 0.062w 14 calls -ABCD:S : 0.100u 0.017s 0.012w 14 calls -ABCD:A : 0.067u 0.017s 0.011w 14 calls -ABCD:axpy : 0.217u 0.067s 0.037w 14 calls -FT2 : 0.000u 0.000s 0.004w 14 calls -WmbejT2 : 0.033u 0.000s 0.007w 14 calls -CT2 : 0.083u 0.000s 0.011w 14 calls -cctriples : 0.983u 0.033s 0.196w 1 calls -ET_RHF : 0.133u 0.000s 0.022w 1 calls - --------------------------------------------------------------------------------------- -Total PK formation time : 0.517u 0.000s 0.404w 1 calls -HF: Form core H : 0.050u 0.000s 0.009w 1 calls -HF: Form S/X : 0.000u 0.000s 0.000w 1 calls -HF: Guess : 1.683u 0.033s 0.264w 1 calls -| SAD Guess : 1.617u 0.033s 0.254w 1 calls -HF: Form G : 0.250u 0.017s 0.038w 14 calls -| JK: D : 0.000u 0.000s 0.000w 14 calls -| JK: USO2AO : 0.017u 0.000s 0.001w 14 calls -| JK: JK : 0.233u 0.017s 0.036w 14 calls -| | PK computes JK : 0.233u 0.017s 0.036w 14 calls -| JK: AO2USO : 0.000u 0.000s 0.001w 14 calls -HF: Form F : 0.000u 0.000s 0.000w 14 calls -HF: Form D : 0.000u 0.000s 0.000w 14 calls -HF: DIIS : 0.183u 0.000s 0.037w 13 calls -| DIISManager::add_entry : 0.150u 0.000s 0.030w 13 calls -| DIISManager::extrapolate : 0.000u 0.000s 0.001w 13 calls -| | bMatrix setup : 0.000u 0.000s 0.000w 13 calls -| | bMatrix pseudoinverse : 0.000u 0.000s 0.001w 13 calls -| | New vector : 0.000u 0.000s 0.000w 13 calls -HF: Form C : 0.033u 0.000s 0.002w 13 calls -ccenergy : 13.067u 0.633s 2.647w 1 calls -| F build : 0.050u 0.000s 0.013w 14 calls -| Wmbej build : 0.117u 0.000s 0.022w 14 calls -| | C->Wmbej : 0.000u 0.000s 0.001w 14 calls -| | F->Wmbej : 0.100u 0.000s 0.013w 14 calls -| | E->Wmbej : 0.000u 0.000s 0.003w 14 calls -| | X->Wmbej : 0.017u 0.000s 0.004w 14 calls -| Z : 0.017u 0.000s 0.003w 14 calls -| T2 Build : 0.550u 0.100s 0.094w 14 calls -| | BT2 : 0.383u 0.100s 0.062w 14 calls -| | | ABCD:new : 0.383u 0.100s 0.062w 14 calls -| | | | ABCD:S : 0.100u 0.017s 0.012w 14 calls -| | | | ABCD:A : 0.067u 0.017s 0.011w 14 calls -| | | | ABCD:axpy : 0.217u 0.067s 0.037w 14 calls -| | FT2 : 0.000u 0.000s 0.004w 14 calls -| | WmbejT2 : 0.033u 0.000s 0.007w 14 calls -| | CT2 : 0.083u 0.000s 0.011w 14 calls -cctriples : 0.983u 0.033s 0.196w 1 calls -| ET_RHF : 0.133u 0.000s 0.022w 1 calls - -************************************************************************************** diff --git a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step4/Disps/2/input.dat b/Example/1_H2O/psi4/CMA_0A/manual_submission/Step4/Disps/2/input.dat deleted file mode 100644 index 21f13eaf..00000000 --- a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step4/Disps/2/input.dat +++ /dev/null @@ -1,24 +0,0 @@ -# o-Benzyne preliminary computations - -memory 14 gb - -molecule { - 0 1 - units bohr - H -0.0000000000 -1.4194737794 0.9984168683 - O 0.0000000000 0.0000000000 -0.1304901165 - H 0.0000000000 1.4194737794 0.9984168683 -} - -set { - basis cc-pvtz - reference rhf - e_convergence 10 - d_convergence 10 - r_convergence 8 - maxiter 300 - freeze_core True -} - -e, wfn = energy('ccsd(t)', return_wfn = True) -psi4.print_out('Giraffe The Energy is %.12f \n'%(e)) diff --git a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step4/Disps/2/output.dat b/Example/1_H2O/psi4/CMA_0A/manual_submission/Step4/Disps/2/output.dat deleted file mode 100644 index 55cba207..00000000 --- a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step4/Disps/2/output.dat +++ /dev/null @@ -1,533 +0,0 @@ - - ----------------------------------------------------------------------- - Psi4: An Open-Source Ab Initio Electronic Structure Package - Psi4 1.4a2.dev629 - - Git: Rev {master} 2938fc2 dirty - - - D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, - M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, - A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, - R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, - J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, - B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, - K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, - F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, - J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 - - Additional Code Authors - E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, - J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, - P. Verma, and M. H. Lechner - - Previous Authors, Complete List of Code Contributors, - and Citations for Specific Modules - https://github.com/psi4/psi4/blob/master/codemeta.json - https://github.com/psi4/psi4/graphs/contributors - http://psicode.org/psi4manual/master/introduction.html#citing-psifour - - ----------------------------------------------------------------------- - - - Psi4 started on: Monday, 24 October 2022 12:09PM - - Process ID: 54687 - Host: n072 - PSIDATADIR: /opt/psi/4/master/share/psi4 - Memory: 500.0 MiB - Threads: 4 - - ==> Input File <== - --------------------------------------------------------------------------- -# o-Benzyne preliminary computations - -memory 14 gb - -molecule { - 0 1 - units bohr - H -0.0000000000 -1.4194737794 0.9984168683 - O 0.0000000000 0.0000000000 -0.1304901165 - H 0.0000000000 1.4194737794 0.9984168683 -} - -set { - basis cc-pvtz - reference rhf - e_convergence 10 - d_convergence 10 - r_convergence 8 - maxiter 300 - freeze_core True -} - -e, wfn = energy('ccsd(t)', return_wfn = True) -psi4.print_out('Giraffe The Energy is %.12f \n'%(e)) --------------------------------------------------------------------------- - - Memory set to 13.039 GiB by Python driver. - -Scratch directory: /tmp/795444.2.gen5.q/ - -*** tstart() called on n072 -*** at Mon Oct 24 12:09:40 2022 - - => Loading Basis Set <= - - Name: CC-PVTZ - Role: ORBITAL - Keyword: BASIS - atoms 1, 3 entry H line 23 file /opt/psi/4/master/share/psi4/basis/cc-pvtz.gbs - atoms 2 entry O line 262 file /opt/psi/4/master/share/psi4/basis/cc-pvtz.gbs - - - --------------------------------------------------------- - SCF - by Justin Turney, Rob Parrish, Andy Simmonett - and Daniel G. A. Smith - RHF Reference - 4 Threads, 13351 MiB Core - --------------------------------------------------------- - - ==> Geometry <== - - Molecular point group: c2v - Full point group: C2v - - Geometry (in Bohr), charge = 0, multiplicity = 1: - - Center X Y Z Mass - ------------ ----------------- ----------------- ----------------- ----------------- - H 0.000000000000 -1.419473779400 1.002565502642 1.007825032230 - O 0.000000000000 0.000000000000 -0.126341482158 15.994914619570 - H -0.000000000000 1.419473779400 1.002565502642 1.007825032230 - - Running in c2v symmetry. - - Rotational constants: A = 26.38810 B = 14.82260 C = 9.49123 [cm^-1] - Rotational constants: A = 791095.43793 B = 444370.32365 C = 284539.92553 [MHz] - Nuclear repulsion = 9.174217978808883 - - Charge = 0 - Multiplicity = 1 - Electrons = 10 - Nalpha = 5 - Nbeta = 5 - - ==> Algorithm <== - - SCF Algorithm Type is PK. - DIIS enabled. - MOM disabled. - Fractional occupation disabled. - Guess Type is SAD. - Energy threshold = 1.00e-10 - Density threshold = 1.00e-10 - Integral threshold = 0.00e+00 - - ==> Primary Basis <== - - Basis Set: CC-PVTZ - Blend: CC-PVTZ - Number of shells: 22 - Number of basis function: 58 - Number of Cartesian functions: 65 - Spherical Harmonics?: true - Max angular momentum: 3 - - ==> Integral Setup <== - - Using in-core PK algorithm. - Calculation information: - Number of atoms: 3 - Number of AO shells: 22 - Number of primitives: 42 - Number of atomic orbitals: 65 - Number of basis functions: 58 - - Integral cutoff 1.00e-12 - Number of threads: 4 - - Performing in-core PK - Using 2929232 doubles for integral storage. - We computed 43467 shell quartets total. - Whereas there are 32131 unique shell quartets. - 35.28 percent of shell quartets recomputed by reordering. - - ==> DiskJK: Disk-Based J/K Matrices <== - - J tasked: Yes - K tasked: Yes - wK tasked: No - Memory [MiB]: 10013 - Schwarz Cutoff: 1E-12 - - OpenMP threads: 4 - - Minimum eigenvalue in the overlap matrix is 2.2568899777E-03. - Reciprocal condition number of the overlap matrix is 5.1752168210E-04. - Using symmetric orthogonalization. - - ==> Pre-Iterations <== - - SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). - - ------------------------- - Irrep Nso Nmo - ------------------------- - A1 23 23 - A2 7 7 - B1 11 11 - B2 17 17 - ------------------------- - Total 58 58 - ------------------------- - - ==> Iterations <== - - Total Energy Delta E RMS |[F,P]| - - @RHF iter SAD: -75.50010501014280 -7.55001e+01 0.00000e+00 - @RHF iter 1: -75.97820447784002 -4.78099e-01 1.43658e-02 DIIS - @RHF iter 2: -76.03081385714975 -5.26094e-02 9.30085e-03 DIIS - @RHF iter 3: -76.05644452786879 -2.56307e-02 6.94478e-04 DIIS - @RHF iter 4: -76.05683426598061 -3.89738e-04 1.70159e-04 DIIS - @RHF iter 5: -76.05685907632838 -2.48103e-05 3.52761e-05 DIIS - @RHF iter 6: -76.05686063840629 -1.56208e-06 6.78498e-06 DIIS - @RHF iter 7: -76.05686069706466 -5.86584e-08 1.06352e-06 DIIS - @RHF iter 8: -76.05686069823041 -1.16574e-09 1.59691e-07 DIIS - @RHF iter 9: -76.05686069825728 -2.68727e-11 4.45235e-08 DIIS - @RHF iter 10: -76.05686069825950 -2.21689e-12 5.97452e-09 DIIS - @RHF iter 11: -76.05686069825950 0.00000e+00 8.40660e-10 DIIS - @RHF iter 12: -76.05686069825958 -8.52651e-14 1.36416e-10 DIIS - @RHF iter 13: -76.05686069825951 7.10543e-14 1.61791e-11 DIIS - Energy and wave function converged. - - - ==> Post-Iterations <== - - Orbital Energies [Eh] - --------------------- - - Doubly Occupied: - - 1A1 -20.555922 2A1 -1.345516 1B2 -0.705525 - 3A1 -0.580237 1B1 -0.504772 - - Virtual: - - 4A1 0.141717 2B2 0.204136 3B2 0.540672 - 5A1 0.606208 6A1 0.667659 2B1 0.787102 - 7A1 0.793005 4B2 0.806092 1A2 0.863816 - 3B1 0.948668 8A1 1.135341 5B2 1.200017 - 6B2 1.521114 9A1 1.565753 4B1 2.042755 - 7B2 2.054945 2A2 2.061778 10A1 2.173114 - 11A1 2.232890 12A1 2.581885 8B2 2.966122 - 5B1 3.341458 13A1 3.482306 3A2 3.592677 - 9B2 3.662074 6B1 3.796409 10B2 3.876282 - 14A1 3.888360 4A2 3.965032 7B1 4.015509 - 11B2 4.070844 15A1 4.191388 5A2 4.302798 - 16A1 4.368024 12B2 4.602385 8B1 4.681007 - 13B2 4.862116 17A1 5.159480 18A1 5.249574 - 14B2 5.521793 9B1 6.053128 19A1 6.580430 - 10B1 6.910586 6A2 6.936062 11B1 7.005839 - 20A1 7.017382 15B2 7.023418 21A1 7.182195 - 7A2 7.235767 22A1 7.445756 16B2 7.794680 - 17B2 8.289326 23A1 12.828595 - - Final Occupation by Irrep: - A1 A2 B1 B2 - DOCC [ 3, 0, 1, 1 ] - - @RHF Final Energy: -76.05686069825951 - - => Energetics <= - - Nuclear Repulsion Energy = 9.1742179788088833 - One-Electron Energy = -123.0782129519480037 - Two-Electron Energy = 37.8471342748796076 - Total Energy = -76.0568606982595128 - -Computation Completed - - -Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] - -Properties computed using the SCF density matrix - - Nuclear Dipole Moment: [e a0] - X: 0.0000 Y: 0.0000 Z: 0.9944 - - Electronic Dipole Moment: [e a0] - X: 0.0000 Y: 0.0000 Z: -0.1875 - - Dipole Moment: [e a0] - X: 0.0000 Y: 0.0000 Z: 0.8069 Total: 0.8069 - - Dipole Moment: [D] - X: 0.0000 Y: 0.0000 Z: 2.0509 Total: 2.0509 - - -*** tstop() called on n072 at Mon Oct 24 12:09:41 2022 -Module time: - user time = 2.05 seconds = 0.03 minutes - system time = 0.06 seconds = 0.00 minutes - total time = 1 seconds = 0.02 minutes -Total time: - user time = 2.05 seconds = 0.03 minutes - system time = 0.06 seconds = 0.00 minutes - total time = 1 seconds = 0.02 minutes - MINTS: Wrapper to libmints. - by Justin Turney - - Calculation information: - Number of threads: 4 - Number of atoms: 3 - Number of AO shells: 22 - Number of SO shells: 16 - Number of primitives: 42 - Number of atomic orbitals: 65 - Number of basis functions: 58 - - Number of irreps: 4 - Integral cutoff 0.00e+00 - Number of functions per irrep: [ 23 7 11 17 ] - - OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals - stored in file 35. - - Computing two-electron integrals...done - Computed 356558 non-zero two-electron integrals. - Stored in file 33. - - -*** tstart() called on n072 -*** at Mon Oct 24 12:09:41 2022 - - - Wfn Parameters: - -------------------- - Wavefunction = CCSD_T - Number of irreps = 4 - Number of MOs = 58 - Number of active MOs = 57 - AO-Basis = NONE - Semicanonical = false - Reference = RHF - Print Level = 1 - - IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR - ----- ----- ------ ------ ------ ------ ------ - A1 23 1 2 0 20 0 - A2 7 0 0 0 7 0 - B1 11 0 1 0 10 0 - B2 17 0 1 0 16 0 - Transforming integrals... - IWL integrals will be deleted. - (OO|OO)... - Presorting SO-basis two-electron integrals. - Sorting File: SO Ints (nn|nn) nbuckets = 1 - Transforming the one-electron integrals and constructing Fock matrices - Starting first half-transformation. - Sorting half-transformed integrals. - First half integral transformation complete. - Starting second half-transformation. - Two-electron integral transformation complete. - (OO|OV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (OO|VV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (OV|OO)... - Starting first half-transformation. - Sorting half-transformed integrals. - First half integral transformation complete. - Starting second half-transformation. - Two-electron integral transformation complete. - (OV|OV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (OV|VV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (VV|OO)... - Starting first half-transformation. - Sorting half-transformed integrals. - First half integral transformation complete. - Starting second half-transformation. - Two-electron integral transformation complete. - (VV|OV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (VV|VV)... - Starting second half-transformation. - Two-electron integral transformation complete. - Frozen core energy = -61.31093859738448 - - Size of irrep 0 of integrals: 0.648 (MW) / 5.184 (MB) - Size of irrep 1 of integrals: 0.360 (MW) / 2.880 (MB) - Size of irrep 2 of integrals: 0.389 (MW) / 3.115 (MB) - Size of irrep 3 of integrals: 0.608 (MW) / 4.867 (MB) - Total: 2.006 (MW) / 16.046 (MB) - - Size of irrep 0 of integrals: 0.053 (MW) / 0.425 (MB) - Size of irrep 1 of integrals: 0.024 (MW) / 0.192 (MB) - Size of irrep 2 of integrals: 0.029 (MW) / 0.235 (MB) - Size of irrep 3 of integrals: 0.046 (MW) / 0.368 (MB) - Total: 0.152 (MW) / 1.220 (MB) - - Size of irrep 0 of tijab amplitudes: 0.005 (MW) / 0.039 (MB) - Size of irrep 1 of tijab amplitudes: 0.001 (MW) / 0.010 (MB) - Size of irrep 2 of tijab amplitudes: 0.002 (MW) / 0.020 (MB) - Size of irrep 3 of tijab amplitudes: 0.003 (MW) / 0.025 (MB) - Total: 0.012 (MW) / 0.093 (MB) - - Nuclear Rep. energy = 9.17421797880888 - SCF energy = -76.05686069825951 - One-electron energy = -41.56817991001842 - Two-electron energy = 17.64803983033452 - Reference energy = -76.05686069825950 - -*** tstop() called on n072 at Mon Oct 24 12:09:42 2022 -Module time: - user time = 0.32 seconds = 0.01 minutes - system time = 0.06 seconds = 0.00 minutes - total time = 1 seconds = 0.02 minutes -Total time: - user time = 2.93 seconds = 0.05 minutes - system time = 0.14 seconds = 0.00 minutes - total time = 2 seconds = 0.03 minutes - ************************** - * * - * CCENERGY * - * * - ************************** - - Nuclear Rep. energy (wfn) = 9.174217978808883 - SCF energy (wfn) = -76.056860698259513 - Reference energy (file100) = -76.056860698259499 - - Input parameters: - ----------------- - Wave function = CCSD_T - Reference wfn = RHF - Brueckner = No - Memory (Mbytes) = 14000.0 - Maxiter = 300 - R_Convergence = 1.0e-08 - E_Convergence = 1.0e-10 - Restart = Yes - DIIS = Yes - AO Basis = NONE - ABCD = NEW - Cache Level = 2 - Cache Type = LOW - Print Level = 1 - Num. of threads = 4 - # Amps to Print = 10 - Print MP2 Amps? = No - Analyze T2 Amps = No - Print Pair Ener = No - Local CC = No - SCS-MP2 = False - SCSN-MP2 = False - SCS-CCSD = False - -MP2 correlation energy -0.2617905022694013 - Solving CC Amplitude Equations - ------------------------------ - Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag - ---- --------------------- --------- ---------- ---------- ---------- -------- - 0 -0.261790502269401 0.000e+00 0.000000 0.000000 0.000000 0.116311 - 1 -0.262086406267519 2.916e-02 0.005722 0.009316 0.009316 0.119964 - 2 -0.266939472882540 1.006e-02 0.005919 0.009471 0.009471 0.124658 - 3 -0.267653324615859 3.235e-03 0.006510 0.010614 0.010614 0.126319 - 4 -0.267645276743064 6.572e-04 0.006548 0.010705 0.010705 0.126528 - 5 -0.267667297516589 2.072e-04 0.006569 0.010795 0.010795 0.126577 - 6 -0.267667848647161 6.153e-05 0.006574 0.010831 0.010831 0.126573 - 7 -0.267667939935750 1.976e-05 0.006577 0.010847 0.010847 0.126572 - 8 -0.267667631012280 5.105e-06 0.006578 0.010851 0.010851 0.126571 - 9 -0.267667541762472 1.047e-06 0.006578 0.010852 0.010852 0.126571 - 10 -0.267667554501899 2.345e-07 0.006578 0.010852 0.010852 0.126571 - 11 -0.267667553195347 4.543e-08 0.006578 0.010852 0.010852 0.126571 - 12 -0.267667554813792 1.005e-08 0.006578 0.010852 0.010852 0.126571 - 13 -0.267667554854463 2.406e-09 0.006578 0.010852 0.010852 0.126571 - 14 -0.267667554864011 6.002e-10 0.006578 0.010852 0.010852 0.126571 - - Iterations converged. - - - Largest TIA Amplitudes: - 2 27 -0.0075530255 - 1 0 0.0058685039 - 3 41 -0.0058292120 - 2 28 -0.0049646303 - 1 3 -0.0045854660 - 1 5 -0.0041958841 - 0 2 -0.0040411424 - 3 46 -0.0038588283 - 1 2 0.0038368614 - 1 11 -0.0038000510 - - Largest TIjAb Amplitudes: - 2 2 27 27 -0.0476616410 - 1 1 2 2 -0.0295026283 - 3 3 38 38 -0.0272044243 - 1 2 2 27 0.0258889378 - 2 1 27 2 0.0258889378 - 3 3 1 1 -0.0251820058 - 3 3 39 39 -0.0226697714 - 2 3 27 39 0.0222739740 - 3 2 39 27 0.0222739740 - 1 1 38 38 -0.0222103908 - - SCF energy (wfn) = -76.056860698259513 - Reference energy (file100) = -76.056860698259499 - - Opposite-spin MP2 correlation energy = -0.198206429192672 - Same-spin MP2 correlation energy = -0.063584073076729 - Singles MP2 correlation energy = -0.000000000000000 - MP2 correlation energy = -0.261790502269401 - * MP2 total energy = -76.318651200528905 - - Opposite-spin CCSD correlation energy = -0.210982587178942 - Same-spin CCSD correlation energy = -0.056684967685069 - Singles CCSD correlation energy = 0.000000000000000 - CCSD correlation energy = -0.267667554864011 - * CCSD total energy = -76.324528253123503 - - ************************** - * * - * CCTRIPLES * - * * - ************************** - - - Wave function = CCSD_T - Reference wfn = RHF - - Nuclear Rep. energy (wfn) = 9.174217978808883 - SCF energy (wfn) = -76.056860698259513 - Reference energy (file100) = -76.056860698259499 - CCSD energy (file100) = -0.267667554864011 - Total CCSD energy (file100) = -76.324528253123503 - - Number of ijk index combinations: 20 - Memory available in words : 1750000000 - ~Words needed per explicit thread: 32000 - Number of threads for explicit ijk threading: 4 - - MKL num_threads set to 1 for explicit threading. - - (T) energy = -0.007680151155059 - * CCSD(T) total energy = -76.332208404278575 - -Giraffe The Energy is -76.332208404279 - - Psi4 stopped on: Monday, 24 October 2022 12:09PM - Psi4 wall time for execution: 0:00:03.92 - -*** Psi4 exiting successfully. Buy a developer a beer! diff --git a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step4/Disps/2/timer.dat b/Example/1_H2O/psi4/CMA_0A/manual_submission/Step4/Disps/2/timer.dat deleted file mode 100644 index 3949b299..00000000 --- a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step4/Disps/2/timer.dat +++ /dev/null @@ -1,92 +0,0 @@ - -Host: n072 - -Timers On : Mon Oct 24 12:09:38 2022 -Timers Off: Mon Oct 24 12:09:44 2022 - -Wall Time: 5.99 seconds - - Time (seconds) -Module User System Wall Calls -Total PK formation time : 0.533u 0.017s 0.405w 1 calls -HF: Form core H : 0.033u 0.017s 0.007w 1 calls -HF: Form S/X : 0.000u 0.000s 0.000w 1 calls -HF: Guess : 1.717u 0.050s 0.270w 1 calls -SAD Guess : 1.650u 0.050s 0.260w 1 calls -HF: Form G : 0.250u 0.017s 0.040w 14 calls -JK: D : 0.000u 0.000s 0.000w 14 calls -JK: USO2AO : 0.000u 0.000s 0.001w 14 calls -JK: JK : 0.233u 0.017s 0.038w 14 calls -PK computes JK : 0.233u 0.017s 0.038w 14 calls -JK: AO2USO : 0.000u 0.000s 0.001w 14 calls -HF: Form F : 0.000u 0.000s 0.000w 14 calls -HF: Form D : 0.000u 0.000s 0.000w 14 calls -HF: DIIS : 0.133u 0.000s 0.028w 13 calls -DIISManager::add_entry : 0.100u 0.000s 0.021w 13 calls -DIISManager::extrapolate : 0.017u 0.000s 0.001w 13 calls -bMatrix setup : 0.000u 0.000s 0.000w 13 calls -bMatrix pseudoinverse : 0.000u 0.000s 0.001w 13 calls -New vector : 0.000u 0.000s 0.000w 13 calls -HF: Form C : 0.000u 0.000s 0.002w 13 calls -ccenergy : 9.617u 0.517s 1.933w 1 calls -F build : 0.083u 0.000s 0.013w 14 calls -Wmbej build : 0.133u 0.017s 0.023w 14 calls -C->Wmbej : 0.000u 0.000s 0.001w 14 calls -F->Wmbej : 0.067u 0.017s 0.013w 14 calls -E->Wmbej : 0.033u 0.000s 0.003w 14 calls -X->Wmbej : 0.033u 0.000s 0.004w 14 calls -Z : 0.017u 0.000s 0.003w 14 calls -T2 Build : 0.533u 0.167s 0.096w 14 calls -BT2 : 0.317u 0.117s 0.064w 14 calls -ABCD:new : 0.317u 0.117s 0.064w 14 calls -ABCD:S : 0.033u 0.000s 0.012w 14 calls -ABCD:A : 0.083u 0.033s 0.011w 14 calls -ABCD:axpy : 0.183u 0.067s 0.038w 14 calls -FT2 : 0.050u 0.017s 0.004w 14 calls -WmbejT2 : 0.067u 0.033s 0.008w 14 calls -CT2 : 0.050u 0.000s 0.011w 14 calls -cctriples : 0.783u 0.033s 0.154w 1 calls -ET_RHF : 0.133u 0.000s 0.022w 1 calls - --------------------------------------------------------------------------------------- -Total PK formation time : 0.533u 0.017s 0.405w 1 calls -HF: Form core H : 0.033u 0.017s 0.007w 1 calls -HF: Form S/X : 0.000u 0.000s 0.000w 1 calls -HF: Guess : 1.717u 0.050s 0.270w 1 calls -| SAD Guess : 1.650u 0.050s 0.260w 1 calls -HF: Form G : 0.250u 0.017s 0.040w 14 calls -| JK: D : 0.000u 0.000s 0.000w 14 calls -| JK: USO2AO : 0.000u 0.000s 0.001w 14 calls -| JK: JK : 0.233u 0.017s 0.038w 14 calls -| | PK computes JK : 0.233u 0.017s 0.038w 14 calls -| JK: AO2USO : 0.000u 0.000s 0.001w 14 calls -HF: Form F : 0.000u 0.000s 0.000w 14 calls -HF: Form D : 0.000u 0.000s 0.000w 14 calls -HF: DIIS : 0.133u 0.000s 0.028w 13 calls -| DIISManager::add_entry : 0.100u 0.000s 0.021w 13 calls -| DIISManager::extrapolate : 0.017u 0.000s 0.001w 13 calls -| | bMatrix setup : 0.000u 0.000s 0.000w 13 calls -| | bMatrix pseudoinverse : 0.000u 0.000s 0.001w 13 calls -| | New vector : 0.000u 0.000s 0.000w 13 calls -HF: Form C : 0.000u 0.000s 0.002w 13 calls -ccenergy : 9.617u 0.517s 1.933w 1 calls -| F build : 0.083u 0.000s 0.013w 14 calls -| Wmbej build : 0.133u 0.017s 0.023w 14 calls -| | C->Wmbej : 0.000u 0.000s 0.001w 14 calls -| | F->Wmbej : 0.067u 0.017s 0.013w 14 calls -| | E->Wmbej : 0.033u 0.000s 0.003w 14 calls -| | X->Wmbej : 0.033u 0.000s 0.004w 14 calls -| Z : 0.017u 0.000s 0.003w 14 calls -| T2 Build : 0.533u 0.167s 0.096w 14 calls -| | BT2 : 0.317u 0.117s 0.064w 14 calls -| | | ABCD:new : 0.317u 0.117s 0.064w 14 calls -| | | | ABCD:S : 0.033u 0.000s 0.012w 14 calls -| | | | ABCD:A : 0.083u 0.033s 0.011w 14 calls -| | | | ABCD:axpy : 0.183u 0.067s 0.038w 14 calls -| | FT2 : 0.050u 0.017s 0.004w 14 calls -| | WmbejT2 : 0.067u 0.033s 0.008w 14 calls -| | CT2 : 0.050u 0.000s 0.011w 14 calls -cctriples : 0.783u 0.033s 0.154w 1 calls -| ET_RHF : 0.133u 0.000s 0.022w 1 calls - -************************************************************************************** diff --git a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step4/Disps/3/input.dat b/Example/1_H2O/psi4/CMA_0A/manual_submission/Step4/Disps/3/input.dat deleted file mode 100644 index 7e4cd3c9..00000000 --- a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step4/Disps/3/input.dat +++ /dev/null @@ -1,24 +0,0 @@ -# o-Benzyne preliminary computations - -memory 14 gb - -molecule { - 0 1 - units bohr - H 0.0000000000 -1.4297377372 0.9934235292 - O 0.0000000000 -0.0000000000 -0.1205034384 - H 0.0000000000 1.4297377372 0.9934235292 -} - -set { - basis cc-pvtz - reference rhf - e_convergence 10 - d_convergence 10 - r_convergence 8 - maxiter 300 - freeze_core True -} - -e, wfn = energy('ccsd(t)', return_wfn = True) -psi4.print_out('Giraffe The Energy is %.12f \n'%(e)) diff --git a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step4/Disps/3/output.dat b/Example/1_H2O/psi4/CMA_0A/manual_submission/Step4/Disps/3/output.dat deleted file mode 100644 index 6957ff27..00000000 --- a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step4/Disps/3/output.dat +++ /dev/null @@ -1,533 +0,0 @@ - - ----------------------------------------------------------------------- - Psi4: An Open-Source Ab Initio Electronic Structure Package - Psi4 1.4a2.dev629 - - Git: Rev {master} 2938fc2 dirty - - - D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, - M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, - A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, - R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, - J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, - B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, - K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, - F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, - J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 - - Additional Code Authors - E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, - J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, - P. Verma, and M. H. Lechner - - Previous Authors, Complete List of Code Contributors, - and Citations for Specific Modules - https://github.com/psi4/psi4/blob/master/codemeta.json - https://github.com/psi4/psi4/graphs/contributors - http://psicode.org/psi4manual/master/introduction.html#citing-psifour - - ----------------------------------------------------------------------- - - - Psi4 started on: Monday, 24 October 2022 12:09PM - - Process ID: 3113 - Host: n092 - PSIDATADIR: /opt/psi/4/master/share/psi4 - Memory: 500.0 MiB - Threads: 4 - - ==> Input File <== - --------------------------------------------------------------------------- -# o-Benzyne preliminary computations - -memory 14 gb - -molecule { - 0 1 - units bohr - H 0.0000000000 -1.4297377372 0.9934235292 - O 0.0000000000 -0.0000000000 -0.1205034384 - H 0.0000000000 1.4297377372 0.9934235292 -} - -set { - basis cc-pvtz - reference rhf - e_convergence 10 - d_convergence 10 - r_convergence 8 - maxiter 300 - freeze_core True -} - -e, wfn = energy('ccsd(t)', return_wfn = True) -psi4.print_out('Giraffe The Energy is %.12f \n'%(e)) --------------------------------------------------------------------------- - - Memory set to 13.039 GiB by Python driver. - -Scratch directory: /tmp/795444.3.gen6.q/ - -*** tstart() called on n092 -*** at Mon Oct 24 12:09:40 2022 - - => Loading Basis Set <= - - Name: CC-PVTZ - Role: ORBITAL - Keyword: BASIS - atoms 1, 3 entry H line 23 file /opt/psi/4/master/share/psi4/basis/cc-pvtz.gbs - atoms 2 entry O line 262 file /opt/psi/4/master/share/psi4/basis/cc-pvtz.gbs - - - --------------------------------------------------------- - SCF - by Justin Turney, Rob Parrish, Andy Simmonett - and Daniel G. A. Smith - RHF Reference - 4 Threads, 13351 MiB Core - --------------------------------------------------------- - - ==> Geometry <== - - Molecular point group: c2v - Full point group: C2v - - Geometry (in Bohr), charge = 0, multiplicity = 1: - - Center X Y Z Mass - ------------ ----------------- ----------------- ----------------- ----------------- - H 0.000000000000 -1.429737737200 0.989261972169 1.007825032230 - O 0.000000000000 0.000000000000 -0.124664995431 15.994914619570 - H -0.000000000000 1.429737737200 0.989261972169 1.007825032230 - - Running in c2v symmetry. - - Rotational constants: A = 27.10261 B = 14.61054 C = 9.49302 [cm^-1] - Rotational constants: A = 812515.70482 B = 438013.03639 C = 284593.59570 [MHz] - Nuclear repulsion = 9.177533090036139 - - Charge = 0 - Multiplicity = 1 - Electrons = 10 - Nalpha = 5 - Nbeta = 5 - - ==> Algorithm <== - - SCF Algorithm Type is PK. - DIIS enabled. - MOM disabled. - Fractional occupation disabled. - Guess Type is SAD. - Energy threshold = 1.00e-10 - Density threshold = 1.00e-10 - Integral threshold = 0.00e+00 - - ==> Primary Basis <== - - Basis Set: CC-PVTZ - Blend: CC-PVTZ - Number of shells: 22 - Number of basis function: 58 - Number of Cartesian functions: 65 - Spherical Harmonics?: true - Max angular momentum: 3 - - ==> Integral Setup <== - - Using in-core PK algorithm. - Calculation information: - Number of atoms: 3 - Number of AO shells: 22 - Number of primitives: 42 - Number of atomic orbitals: 65 - Number of basis functions: 58 - - Integral cutoff 1.00e-12 - Number of threads: 4 - - Performing in-core PK - Using 2929232 doubles for integral storage. - We computed 43467 shell quartets total. - Whereas there are 32131 unique shell quartets. - 35.28 percent of shell quartets recomputed by reordering. - - ==> DiskJK: Disk-Based J/K Matrices <== - - J tasked: Yes - K tasked: Yes - wK tasked: No - Memory [MiB]: 10013 - Schwarz Cutoff: 1E-12 - - OpenMP threads: 4 - - Minimum eigenvalue in the overlap matrix is 2.2455522044E-03. - Reciprocal condition number of the overlap matrix is 5.1527976722E-04. - Using symmetric orthogonalization. - - ==> Pre-Iterations <== - - SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). - - ------------------------- - Irrep Nso Nmo - ------------------------- - A1 23 23 - A2 7 7 - B1 11 11 - B2 17 17 - ------------------------- - Total 58 58 - ------------------------- - - ==> Iterations <== - - Total Energy Delta E RMS |[F,P]| - - @RHF iter SAD: -75.49959411710581 -7.54996e+01 0.00000e+00 - @RHF iter 1: -75.97854585553918 -4.78952e-01 1.43642e-02 DIIS - @RHF iter 2: -76.03110024972341 -5.25544e-02 9.28022e-03 DIIS - @RHF iter 3: -76.05659809159894 -2.54978e-02 6.93086e-04 DIIS - @RHF iter 4: -76.05698788105835 -3.89789e-04 1.69546e-04 DIIS - @RHF iter 5: -76.05701255478391 -2.46737e-05 3.51171e-05 DIIS - @RHF iter 6: -76.05701411385887 -1.55907e-06 6.81077e-06 DIIS - @RHF iter 7: -76.05701417381943 -5.99606e-08 1.09261e-06 DIIS - @RHF iter 8: -76.05701417508965 -1.27022e-09 1.68825e-07 DIIS - @RHF iter 9: -76.05701417512074 -3.10934e-11 4.71595e-08 DIIS - @RHF iter 10: -76.05701417512331 -2.57216e-12 6.02356e-09 DIIS - @RHF iter 11: -76.05701417512323 8.52651e-14 8.45165e-10 DIIS - @RHF iter 12: -76.05701417512338 -1.56319e-13 1.36123e-10 DIIS - @RHF iter 13: -76.05701417512344 -5.68434e-14 1.65166e-11 DIIS - Energy and wave function converged. - - - ==> Post-Iterations <== - - Orbital Energies [Eh] - --------------------- - - Doubly Occupied: - - 1A1 -20.555246 2A1 -1.344967 1B2 -0.708077 - 3A1 -0.578075 1B1 -0.504442 - - Virtual: - - 4A1 0.142006 2B2 0.203955 3B2 0.542839 - 5A1 0.602477 6A1 0.668308 2B1 0.787320 - 7A1 0.798651 4B2 0.805413 1A2 0.861489 - 3B1 0.953533 8A1 1.133520 5B2 1.197063 - 6B2 1.524432 9A1 1.564215 4B1 2.037809 - 7B2 2.054820 2A2 2.064526 10A1 2.171531 - 11A1 2.234281 12A1 2.587265 8B2 2.963357 - 5B1 3.352470 13A1 3.488449 3A2 3.583595 - 9B2 3.655980 6B1 3.798690 10B2 3.876805 - 14A1 3.885330 4A2 3.961749 7B1 4.018161 - 11B2 4.074467 15A1 4.190886 5A2 4.309042 - 16A1 4.381646 12B2 4.585853 8B1 4.683157 - 13B2 4.861709 17A1 5.154429 18A1 5.250850 - 14B2 5.525907 9B1 6.049891 19A1 6.568448 - 10B1 6.917229 6A2 6.939553 11B1 7.002954 - 20A1 7.017251 15B2 7.050487 21A1 7.170214 - 7A2 7.234204 22A1 7.452631 16B2 7.791446 - 17B2 8.284095 23A1 12.845056 - - Final Occupation by Irrep: - A1 A2 B1 B2 - DOCC [ 3, 0, 1, 1 ] - - @RHF Final Energy: -76.05701417512344 - - => Energetics <= - - Nuclear Repulsion Energy = 9.1775330900361389 - One-Electron Energy = -123.0874821572365079 - Two-Electron Energy = 37.8529348920769237 - Total Energy = -76.0570141751234416 - -Computation Completed - - -Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] - -Properties computed using the SCF density matrix - - Nuclear Dipole Moment: [e a0] - X: 0.0000 Y: 0.0000 Z: 0.9812 - - Electronic Dipole Moment: [e a0] - X: 0.0000 Y: 0.0000 Z: -0.1817 - - Dipole Moment: [e a0] - X: 0.0000 Y: 0.0000 Z: 0.7995 Total: 0.7995 - - Dipole Moment: [D] - X: 0.0000 Y: 0.0000 Z: 2.0322 Total: 2.0322 - - -*** tstop() called on n092 at Mon Oct 24 12:09:41 2022 -Module time: - user time = 1.70 seconds = 0.03 minutes - system time = 0.02 seconds = 0.00 minutes - total time = 1 seconds = 0.02 minutes -Total time: - user time = 1.70 seconds = 0.03 minutes - system time = 0.02 seconds = 0.00 minutes - total time = 1 seconds = 0.02 minutes - MINTS: Wrapper to libmints. - by Justin Turney - - Calculation information: - Number of threads: 4 - Number of atoms: 3 - Number of AO shells: 22 - Number of SO shells: 16 - Number of primitives: 42 - Number of atomic orbitals: 65 - Number of basis functions: 58 - - Number of irreps: 4 - Integral cutoff 0.00e+00 - Number of functions per irrep: [ 23 7 11 17 ] - - OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals - stored in file 35. - - Computing two-electron integrals...done - Computed 357344 non-zero two-electron integrals. - Stored in file 33. - - -*** tstart() called on n092 -*** at Mon Oct 24 12:09:41 2022 - - - Wfn Parameters: - -------------------- - Wavefunction = CCSD_T - Number of irreps = 4 - Number of MOs = 58 - Number of active MOs = 57 - AO-Basis = NONE - Semicanonical = false - Reference = RHF - Print Level = 1 - - IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR - ----- ----- ------ ------ ------ ------ ------ - A1 23 1 2 0 20 0 - A2 7 0 0 0 7 0 - B1 11 0 1 0 10 0 - B2 17 0 1 0 16 0 - Transforming integrals... - IWL integrals will be deleted. - (OO|OO)... - Presorting SO-basis two-electron integrals. - Sorting File: SO Ints (nn|nn) nbuckets = 1 - Transforming the one-electron integrals and constructing Fock matrices - Starting first half-transformation. - Sorting half-transformed integrals. - First half integral transformation complete. - Starting second half-transformation. - Two-electron integral transformation complete. - (OO|OV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (OO|VV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (OV|OO)... - Starting first half-transformation. - Sorting half-transformed integrals. - First half integral transformation complete. - Starting second half-transformation. - Two-electron integral transformation complete. - (OV|OV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (OV|VV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (VV|OO)... - Starting first half-transformation. - Sorting half-transformed integrals. - First half integral transformation complete. - Starting second half-transformation. - Two-electron integral transformation complete. - (VV|OV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (VV|VV)... - Starting second half-transformation. - Two-electron integral transformation complete. - Frozen core energy = -61.31239137125506 - - Size of irrep 0 of integrals: 0.648 (MW) / 5.184 (MB) - Size of irrep 1 of integrals: 0.360 (MW) / 2.880 (MB) - Size of irrep 2 of integrals: 0.389 (MW) / 3.115 (MB) - Size of irrep 3 of integrals: 0.608 (MW) / 4.867 (MB) - Total: 2.006 (MW) / 16.046 (MB) - - Size of irrep 0 of integrals: 0.053 (MW) / 0.425 (MB) - Size of irrep 1 of integrals: 0.024 (MW) / 0.192 (MB) - Size of irrep 2 of integrals: 0.029 (MW) / 0.235 (MB) - Size of irrep 3 of integrals: 0.046 (MW) / 0.368 (MB) - Total: 0.152 (MW) / 1.220 (MB) - - Size of irrep 0 of tijab amplitudes: 0.005 (MW) / 0.039 (MB) - Size of irrep 1 of tijab amplitudes: 0.001 (MW) / 0.010 (MB) - Size of irrep 2 of tijab amplitudes: 0.002 (MW) / 0.020 (MB) - Size of irrep 3 of tijab amplitudes: 0.003 (MW) / 0.025 (MB) - Total: 0.012 (MW) / 0.093 (MB) - - Nuclear Rep. energy = 9.17753309003614 - SCF energy = -76.05701417512344 - One-electron energy = -41.57319055226831 - Two-electron energy = 17.65103465836390 - Reference energy = -76.05701417512334 - -*** tstop() called on n092 at Mon Oct 24 12:09:42 2022 -Module time: - user time = 0.38 seconds = 0.01 minutes - system time = 0.06 seconds = 0.00 minutes - total time = 1 seconds = 0.02 minutes -Total time: - user time = 2.52 seconds = 0.04 minutes - system time = 0.09 seconds = 0.00 minutes - total time = 2 seconds = 0.03 minutes - ************************** - * * - * CCENERGY * - * * - ************************** - - Nuclear Rep. energy (wfn) = 9.177533090036139 - SCF energy (wfn) = -76.057014175123442 - Reference energy (file100) = -76.057014175123342 - - Input parameters: - ----------------- - Wave function = CCSD_T - Reference wfn = RHF - Brueckner = No - Memory (Mbytes) = 14000.0 - Maxiter = 300 - R_Convergence = 1.0e-08 - E_Convergence = 1.0e-10 - Restart = Yes - DIIS = Yes - AO Basis = NONE - ABCD = NEW - Cache Level = 2 - Cache Type = LOW - Print Level = 1 - Num. of threads = 4 - # Amps to Print = 10 - Print MP2 Amps? = No - Analyze T2 Amps = No - Print Pair Ener = No - Local CC = No - SCS-MP2 = False - SCSN-MP2 = False - SCS-CCSD = False - -MP2 correlation energy -0.2616334936262515 - Solving CC Amplitude Equations - ------------------------------ - Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag - ---- --------------------- --------- ---------- ---------- ---------- -------- - 0 -0.261633493626252 0.000e+00 0.000000 0.000000 0.000000 0.116110 - 1 -0.261970617124236 2.908e-02 0.005692 0.009277 0.009277 0.119778 - 2 -0.266810650053264 1.003e-02 0.005891 0.009440 0.009440 0.124448 - 3 -0.267517160990026 3.215e-03 0.006476 0.010574 0.010574 0.126091 - 4 -0.267509763102089 6.543e-04 0.006514 0.010666 0.010666 0.126298 - 5 -0.267531581603323 2.068e-04 0.006534 0.010757 0.010757 0.126345 - 6 -0.267532116926323 6.197e-05 0.006540 0.010794 0.010794 0.126341 - 7 -0.267532196114843 1.988e-05 0.006543 0.010810 0.010810 0.126340 - 8 -0.267531883253032 5.091e-06 0.006544 0.010814 0.010814 0.126340 - 9 -0.267531794457016 1.049e-06 0.006544 0.010815 0.010815 0.126339 - 10 -0.267531807565571 2.349e-07 0.006544 0.010815 0.010815 0.126339 - 11 -0.267531806264065 4.575e-08 0.006544 0.010815 0.010815 0.126339 - 12 -0.267531807897283 1.014e-08 0.006544 0.010815 0.010815 0.126339 - 13 -0.267531807932922 2.446e-09 0.006544 0.010815 0.010815 0.126339 - 14 -0.267531807941729 6.069e-10 0.006544 0.010815 0.010815 0.126339 - - Iterations converged. - - - Largest TIA Amplitudes: - 2 27 -0.0074936980 - 1 0 0.0058304987 - 3 41 -0.0058116604 - 2 28 -0.0049045755 - 1 3 -0.0045333462 - 1 5 -0.0041770571 - 0 2 -0.0040083816 - 1 2 0.0038787832 - 3 46 -0.0038363300 - 1 11 -0.0037721520 - - Largest TIjAb Amplitudes: - 2 2 27 27 -0.0476604807 - 1 1 2 2 -0.0296666469 - 3 3 38 38 -0.0269536259 - 1 2 2 27 0.0259613503 - 2 1 27 2 0.0259613503 - 3 3 1 1 -0.0254750371 - 3 3 39 39 -0.0226739283 - 2 3 27 39 0.0222566755 - 3 2 39 27 0.0222566755 - 1 1 38 38 -0.0221020087 - - SCF energy (wfn) = -76.057014175123442 - Reference energy (file100) = -76.057014175123342 - - Opposite-spin MP2 correlation energy = -0.198091319084707 - Same-spin MP2 correlation energy = -0.063542174541544 - Singles MP2 correlation energy = -0.000000000000000 - MP2 correlation energy = -0.261633493626252 - * MP2 total energy = -76.318647668749591 - - Opposite-spin CCSD correlation energy = -0.210868530836249 - Same-spin CCSD correlation energy = -0.056663277105480 - Singles CCSD correlation energy = 0.000000000000000 - CCSD correlation energy = -0.267531807941729 - * CCSD total energy = -76.324545983065065 - - ************************** - * * - * CCTRIPLES * - * * - ************************** - - - Wave function = CCSD_T - Reference wfn = RHF - - Nuclear Rep. energy (wfn) = 9.177533090036139 - SCF energy (wfn) = -76.057014175123442 - Reference energy (file100) = -76.057014175123342 - CCSD energy (file100) = -0.267531807941729 - Total CCSD energy (file100) = -76.324545983065065 - - Number of ijk index combinations: 20 - Memory available in words : 1750000000 - ~Words needed per explicit thread: 32000 - Number of threads for explicit ijk threading: 4 - - MKL num_threads set to 1 for explicit threading. - - (T) energy = -0.007662469192986 - * CCSD(T) total energy = -76.332208452258058 - -Giraffe The Energy is -76.332208452258 - - Psi4 stopped on: Monday, 24 October 2022 12:09PM - Psi4 wall time for execution: 0:00:03.82 - -*** Psi4 exiting successfully. Buy a developer a beer! diff --git a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step4/Disps/3/timer.dat b/Example/1_H2O/psi4/CMA_0A/manual_submission/Step4/Disps/3/timer.dat deleted file mode 100644 index ed0aebcb..00000000 --- a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step4/Disps/3/timer.dat +++ /dev/null @@ -1,92 +0,0 @@ - -Host: n092 - -Timers On : Mon Oct 24 12:09:38 2022 -Timers Off: Mon Oct 24 12:09:44 2022 - -Wall Time: 5.91 seconds - - Time (seconds) -Module User System Wall Calls -Total PK formation time : 0.400u 0.017s 0.378w 1 calls -HF: Form core H : 0.033u 0.000s 0.007w 1 calls -HF: Form S/X : 0.000u 0.000s 0.000w 1 calls -HF: Guess : 1.233u 0.017s 0.192w 1 calls -SAD Guess : 1.167u 0.017s 0.182w 1 calls -HF: Form G : 0.367u 0.000s 0.048w 14 calls -JK: D : 0.000u 0.000s 0.000w 14 calls -JK: USO2AO : 0.017u 0.000s 0.001w 14 calls -JK: JK : 0.333u 0.000s 0.046w 14 calls -PK computes JK : 0.333u 0.000s 0.046w 14 calls -JK: AO2USO : 0.017u 0.000s 0.001w 14 calls -HF: Form F : 0.000u 0.000s 0.000w 14 calls -HF: Form D : 0.000u 0.000s 0.000w 14 calls -HF: DIIS : 0.183u 0.000s 0.036w 13 calls -DIISManager::add_entry : 0.150u 0.000s 0.030w 13 calls -DIISManager::extrapolate : 0.000u 0.000s 0.001w 13 calls -bMatrix setup : 0.000u 0.000s 0.000w 13 calls -bMatrix pseudoinverse : 0.000u 0.000s 0.000w 13 calls -New vector : 0.000u 0.000s 0.000w 13 calls -HF: Form C : 0.017u 0.000s 0.002w 13 calls -ccenergy : 9.617u 0.283s 1.895w 1 calls -F build : 0.067u 0.000s 0.012w 14 calls -Wmbej build : 0.100u 0.000s 0.021w 14 calls -C->Wmbej : 0.000u 0.000s 0.001w 14 calls -F->Wmbej : 0.083u 0.000s 0.012w 14 calls -E->Wmbej : 0.000u 0.000s 0.003w 14 calls -X->Wmbej : 0.000u 0.000s 0.004w 14 calls -Z : 0.033u 0.000s 0.002w 14 calls -T2 Build : 0.533u 0.050s 0.090w 14 calls -BT2 : 0.350u 0.050s 0.061w 14 calls -ABCD:new : 0.350u 0.050s 0.061w 14 calls -ABCD:S : 0.067u 0.017s 0.010w 14 calls -ABCD:A : 0.033u 0.017s 0.009w 14 calls -ABCD:axpy : 0.217u 0.017s 0.039w 14 calls -FT2 : 0.033u 0.000s 0.004w 14 calls -WmbejT2 : 0.050u 0.000s 0.007w 14 calls -CT2 : 0.067u 0.000s 0.010w 14 calls -cctriples : 0.767u 0.017s 0.149w 1 calls -ET_RHF : 0.117u 0.017s 0.019w 1 calls - --------------------------------------------------------------------------------------- -Total PK formation time : 0.400u 0.017s 0.378w 1 calls -HF: Form core H : 0.033u 0.000s 0.007w 1 calls -HF: Form S/X : 0.000u 0.000s 0.000w 1 calls -HF: Guess : 1.233u 0.017s 0.192w 1 calls -| SAD Guess : 1.167u 0.017s 0.182w 1 calls -HF: Form G : 0.367u 0.000s 0.048w 14 calls -| JK: D : 0.000u 0.000s 0.000w 14 calls -| JK: USO2AO : 0.017u 0.000s 0.001w 14 calls -| JK: JK : 0.333u 0.000s 0.046w 14 calls -| | PK computes JK : 0.333u 0.000s 0.046w 14 calls -| JK: AO2USO : 0.017u 0.000s 0.001w 14 calls -HF: Form F : 0.000u 0.000s 0.000w 14 calls -HF: Form D : 0.000u 0.000s 0.000w 14 calls -HF: DIIS : 0.183u 0.000s 0.036w 13 calls -| DIISManager::add_entry : 0.150u 0.000s 0.030w 13 calls -| DIISManager::extrapolate : 0.000u 0.000s 0.001w 13 calls -| | bMatrix setup : 0.000u 0.000s 0.000w 13 calls -| | bMatrix pseudoinverse : 0.000u 0.000s 0.000w 13 calls -| | New vector : 0.000u 0.000s 0.000w 13 calls -HF: Form C : 0.017u 0.000s 0.002w 13 calls -ccenergy : 9.617u 0.283s 1.895w 1 calls -| F build : 0.067u 0.000s 0.012w 14 calls -| Wmbej build : 0.100u 0.000s 0.021w 14 calls -| | C->Wmbej : 0.000u 0.000s 0.001w 14 calls -| | F->Wmbej : 0.083u 0.000s 0.012w 14 calls -| | E->Wmbej : 0.000u 0.000s 0.003w 14 calls -| | X->Wmbej : 0.000u 0.000s 0.004w 14 calls -| Z : 0.033u 0.000s 0.002w 14 calls -| T2 Build : 0.533u 0.050s 0.090w 14 calls -| | BT2 : 0.350u 0.050s 0.061w 14 calls -| | | ABCD:new : 0.350u 0.050s 0.061w 14 calls -| | | | ABCD:S : 0.067u 0.017s 0.010w 14 calls -| | | | ABCD:A : 0.033u 0.017s 0.009w 14 calls -| | | | ABCD:axpy : 0.217u 0.017s 0.039w 14 calls -| | FT2 : 0.033u 0.000s 0.004w 14 calls -| | WmbejT2 : 0.050u 0.000s 0.007w 14 calls -| | CT2 : 0.067u 0.000s 0.010w 14 calls -cctriples : 0.767u 0.017s 0.149w 1 calls -| ET_RHF : 0.117u 0.017s 0.019w 1 calls - -************************************************************************************** diff --git a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step4/Disps/4/input.dat b/Example/1_H2O/psi4/CMA_0A/manual_submission/Step4/Disps/4/input.dat deleted file mode 100644 index dd054647..00000000 --- a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step4/Disps/4/input.dat +++ /dev/null @@ -1,24 +0,0 @@ -# o-Benzyne preliminary computations - -memory 14 gb - -molecule { - 0 1 - units bohr - H -0.0000000000 -1.4190102621 0.9944799011 - O 0.0000000000 -0.0000000000 -0.1226161821 - H 0.0000000000 1.4190102621 0.9944799011 -} - -set { - basis cc-pvtz - reference rhf - e_convergence 10 - d_convergence 10 - r_convergence 8 - maxiter 300 - freeze_core True -} - -e, wfn = energy('ccsd(t)', return_wfn = True) -psi4.print_out('Giraffe The Energy is %.12f \n'%(e)) diff --git a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step4/Disps/4/output.dat b/Example/1_H2O/psi4/CMA_0A/manual_submission/Step4/Disps/4/output.dat deleted file mode 100644 index f447de58..00000000 --- a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step4/Disps/4/output.dat +++ /dev/null @@ -1,533 +0,0 @@ - - ----------------------------------------------------------------------- - Psi4: An Open-Source Ab Initio Electronic Structure Package - Psi4 1.4a2.dev629 - - Git: Rev {master} 2938fc2 dirty - - - D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, - M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, - A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, - R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, - J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, - B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, - K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, - F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, - J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 - - Additional Code Authors - E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, - J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, - P. Verma, and M. H. Lechner - - Previous Authors, Complete List of Code Contributors, - and Citations for Specific Modules - https://github.com/psi4/psi4/blob/master/codemeta.json - https://github.com/psi4/psi4/graphs/contributors - http://psicode.org/psi4manual/master/introduction.html#citing-psifour - - ----------------------------------------------------------------------- - - - Psi4 started on: Monday, 24 October 2022 12:09PM - - Process ID: 31419 - Host: n059 - PSIDATADIR: /opt/psi/4/master/share/psi4 - Memory: 500.0 MiB - Threads: 4 - - ==> Input File <== - --------------------------------------------------------------------------- -# o-Benzyne preliminary computations - -memory 14 gb - -molecule { - 0 1 - units bohr - H -0.0000000000 -1.4190102621 0.9944799011 - O 0.0000000000 -0.0000000000 -0.1226161821 - H 0.0000000000 1.4190102621 0.9944799011 -} - -set { - basis cc-pvtz - reference rhf - e_convergence 10 - d_convergence 10 - r_convergence 8 - maxiter 300 - freeze_core True -} - -e, wfn = energy('ccsd(t)', return_wfn = True) -psi4.print_out('Giraffe The Energy is %.12f \n'%(e)) --------------------------------------------------------------------------- - - Memory set to 13.039 GiB by Python driver. - -Scratch directory: /tmp/795444.4.gen4.q/ - -*** tstart() called on n059 -*** at Mon Oct 24 12:09:41 2022 - - => Loading Basis Set <= - - Name: CC-PVTZ - Role: ORBITAL - Keyword: BASIS - atoms 1, 3 entry H line 23 file /opt/psi/4/master/share/psi4/basis/cc-pvtz.gbs - atoms 2 entry O line 262 file /opt/psi/4/master/share/psi4/basis/cc-pvtz.gbs - - - --------------------------------------------------------- - SCF - by Justin Turney, Rob Parrish, Andy Simmonett - and Daniel G. A. Smith - RHF Reference - 4 Threads, 13351 MiB Core - --------------------------------------------------------- - - ==> Geometry <== - - Molecular point group: c2v - Full point group: C2v - - Geometry (in Bohr), charge = 0, multiplicity = 1: - - Center X Y Z Mass - ------------ ----------------- ----------------- ----------------- ----------------- - H 0.000000000000 -1.419010262100 0.992076416598 1.007825032230 - O 0.000000000000 0.000000000000 -0.125019666602 15.994914619570 - H -0.000000000000 1.419010262100 0.992076416598 1.007825032230 - - Running in c2v symmetry. - - Rotational constants: A = 26.94905 B = 14.83228 C = 9.56685 [cm^-1] - Rotational constants: A = 807912.15503 B = 444660.67669 C = 286807.08735 [MHz] - Nuclear repulsion = 9.211909119201454 - - Charge = 0 - Multiplicity = 1 - Electrons = 10 - Nalpha = 5 - Nbeta = 5 - - ==> Algorithm <== - - SCF Algorithm Type is PK. - DIIS enabled. - MOM disabled. - Fractional occupation disabled. - Guess Type is SAD. - Energy threshold = 1.00e-10 - Density threshold = 1.00e-10 - Integral threshold = 0.00e+00 - - ==> Primary Basis <== - - Basis Set: CC-PVTZ - Blend: CC-PVTZ - Number of shells: 22 - Number of basis function: 58 - Number of Cartesian functions: 65 - Spherical Harmonics?: true - Max angular momentum: 3 - - ==> Integral Setup <== - - Using in-core PK algorithm. - Calculation information: - Number of atoms: 3 - Number of AO shells: 22 - Number of primitives: 42 - Number of atomic orbitals: 65 - Number of basis functions: 58 - - Integral cutoff 1.00e-12 - Number of threads: 4 - - Performing in-core PK - Using 2929232 doubles for integral storage. - We computed 43467 shell quartets total. - Whereas there are 32131 unique shell quartets. - 35.28 percent of shell quartets recomputed by reordering. - - ==> DiskJK: Disk-Based J/K Matrices <== - - J tasked: Yes - K tasked: Yes - wK tasked: No - Memory [MiB]: 10013 - Schwarz Cutoff: 1E-12 - - OpenMP threads: 4 - - Minimum eigenvalue in the overlap matrix is 2.2204393572E-03. - Reciprocal condition number of the overlap matrix is 5.0856305681E-04. - Using symmetric orthogonalization. - - ==> Pre-Iterations <== - - SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). - - ------------------------- - Irrep Nso Nmo - ------------------------- - A1 23 23 - A2 7 7 - B1 11 11 - B2 17 17 - ------------------------- - Total 58 58 - ------------------------- - - ==> Iterations <== - - Total Energy Delta E RMS |[F,P]| - - @RHF iter SAD: -75.50442186484079 -7.55044e+01 0.00000e+00 - @RHF iter 1: -75.97880216717510 -4.74380e-01 1.43753e-02 DIIS - @RHF iter 2: -76.03143997095371 -5.26378e-02 9.25871e-03 DIIS - @RHF iter 3: -76.05678555013094 -2.53456e-02 6.90476e-04 DIIS - @RHF iter 4: -76.05716991187677 -3.84362e-04 1.67690e-04 DIIS - @RHF iter 5: -76.05719387524475 -2.39634e-05 3.47164e-05 DIIS - @RHF iter 6: -76.05719538635832 -1.51111e-06 6.70815e-06 DIIS - @RHF iter 7: -76.05719544403982 -5.76815e-08 1.06612e-06 DIIS - @RHF iter 8: -76.05719544522738 -1.18756e-09 1.60593e-07 DIIS - @RHF iter 9: -76.05719544525473 -2.73559e-11 4.46549e-08 DIIS - @RHF iter 10: -76.05719544525707 -2.33058e-12 5.89142e-09 DIIS - @RHF iter 11: -76.05719544525714 -7.10543e-14 8.25250e-10 DIIS - @RHF iter 12: -76.05719544525715 -1.42109e-14 1.33389e-10 DIIS - @RHF iter 13: -76.05719544525715 0.00000e+00 1.62040e-11 DIIS - Energy and wave function converged. - - - ==> Post-Iterations <== - - Orbital Energies [Eh] - --------------------- - - Doubly Occupied: - - 1A1 -20.554917 2A1 -1.347193 1B2 -0.708839 - 3A1 -0.579880 1B1 -0.504913 - - Virtual: - - 4A1 0.142249 2B2 0.204390 3B2 0.543293 - 5A1 0.606604 6A1 0.667298 2B1 0.787219 - 7A1 0.796464 4B2 0.805832 1A2 0.863448 - 3B1 0.951513 8A1 1.131715 5B2 1.200759 - 6B2 1.526131 9A1 1.570849 4B1 2.041897 - 7B2 2.049487 2A2 2.064599 10A1 2.173518 - 11A1 2.232419 12A1 2.586464 8B2 2.968048 - 5B1 3.346807 13A1 3.487315 3A2 3.590858 - 9B2 3.664455 6B1 3.800634 10B2 3.880592 - 14A1 3.887989 4A2 3.966111 7B1 4.017437 - 11B2 4.074265 15A1 4.195851 5A2 4.311763 - 16A1 4.380283 12B2 4.604253 8B1 4.685344 - 13B2 4.869762 17A1 5.171143 18A1 5.252499 - 14B2 5.526285 9B1 6.059094 19A1 6.589039 - 10B1 6.926916 6A2 6.943813 11B1 7.005167 - 20A1 7.027567 15B2 7.049440 21A1 7.178590 - 7A2 7.243591 22A1 7.452140 16B2 7.802991 - 17B2 8.303485 23A1 12.898976 - - Final Occupation by Irrep: - A1 A2 B1 B2 - DOCC [ 3, 0, 1, 1 ] - - @RHF Final Energy: -76.05719544525715 - - => Energetics <= - - Nuclear Repulsion Energy = 9.2119091192014544 - One-Electron Energy = -123.1467272556230910 - Two-Electron Energy = 37.8776226911644969 - Total Energy = -76.0571954452571504 - -Computation Completed - - -Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] - -Properties computed using the SCF density matrix - - Nuclear Dipole Moment: [e a0] - X: 0.0000 Y: 0.0000 Z: 0.9840 - - Electronic Dipole Moment: [e a0] - X: 0.0000 Y: 0.0000 Z: -0.1820 - - Dipole Moment: [e a0] - X: 0.0000 Y: 0.0000 Z: 0.8020 Total: 0.8020 - - Dipole Moment: [D] - X: 0.0000 Y: 0.0000 Z: 2.0386 Total: 2.0386 - - -*** tstop() called on n059 at Mon Oct 24 12:09:42 2022 -Module time: - user time = 2.12 seconds = 0.04 minutes - system time = 0.06 seconds = 0.00 minutes - total time = 1 seconds = 0.02 minutes -Total time: - user time = 2.12 seconds = 0.04 minutes - system time = 0.06 seconds = 0.00 minutes - total time = 1 seconds = 0.02 minutes - MINTS: Wrapper to libmints. - by Justin Turney - - Calculation information: - Number of threads: 4 - Number of atoms: 3 - Number of AO shells: 22 - Number of SO shells: 16 - Number of primitives: 42 - Number of atomic orbitals: 65 - Number of basis functions: 58 - - Number of irreps: 4 - Integral cutoff 0.00e+00 - Number of functions per irrep: [ 23 7 11 17 ] - - OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals - stored in file 35. - - Computing two-electron integrals...done - Computed 359414 non-zero two-electron integrals. - Stored in file 33. - - -*** tstart() called on n059 -*** at Mon Oct 24 12:09:42 2022 - - - Wfn Parameters: - -------------------- - Wavefunction = CCSD_T - Number of irreps = 4 - Number of MOs = 58 - Number of active MOs = 57 - AO-Basis = NONE - Semicanonical = false - Reference = RHF - Print Level = 1 - - IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR - ----- ----- ------ ------ ------ ------ ------ - A1 23 1 2 0 20 0 - A2 7 0 0 0 7 0 - B1 11 0 1 0 10 0 - B2 17 0 1 0 16 0 - Transforming integrals... - IWL integrals will be deleted. - (OO|OO)... - Presorting SO-basis two-electron integrals. - Sorting File: SO Ints (nn|nn) nbuckets = 1 - Transforming the one-electron integrals and constructing Fock matrices - Starting first half-transformation. - Sorting half-transformed integrals. - First half integral transformation complete. - Starting second half-transformation. - Two-electron integral transformation complete. - (OO|OV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (OO|VV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (OV|OO)... - Starting first half-transformation. - Sorting half-transformed integrals. - First half integral transformation complete. - Starting second half-transformation. - Two-electron integral transformation complete. - (OV|OV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (OV|VV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (VV|OO)... - Starting first half-transformation. - Sorting half-transformed integrals. - First half integral transformation complete. - Starting second half-transformation. - Two-electron integral transformation complete. - (VV|OV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (VV|VV)... - Starting second half-transformation. - Two-electron integral transformation complete. - Frozen core energy = -61.32032063813742 - - Size of irrep 0 of integrals: 0.648 (MW) / 5.184 (MB) - Size of irrep 1 of integrals: 0.360 (MW) / 2.880 (MB) - Size of irrep 2 of integrals: 0.389 (MW) / 3.115 (MB) - Size of irrep 3 of integrals: 0.608 (MW) / 4.867 (MB) - Total: 2.006 (MW) / 16.046 (MB) - - Size of irrep 0 of integrals: 0.053 (MW) / 0.425 (MB) - Size of irrep 1 of integrals: 0.024 (MW) / 0.192 (MB) - Size of irrep 2 of integrals: 0.029 (MW) / 0.235 (MB) - Size of irrep 3 of integrals: 0.046 (MW) / 0.368 (MB) - Total: 0.152 (MW) / 1.220 (MB) - - Size of irrep 0 of tijab amplitudes: 0.005 (MW) / 0.039 (MB) - Size of irrep 1 of tijab amplitudes: 0.001 (MW) / 0.010 (MB) - Size of irrep 2 of tijab amplitudes: 0.002 (MW) / 0.020 (MB) - Size of irrep 3 of tijab amplitudes: 0.003 (MW) / 0.025 (MB) - Total: 0.012 (MW) / 0.093 (MB) - - Nuclear Rep. energy = 9.21190911920145 - SCF energy = -76.05719544525715 - One-electron energy = -41.61591927565749 - Two-electron energy = 17.66713534933633 - Reference energy = -76.05719544525714 - -*** tstop() called on n059 at Mon Oct 24 12:09:42 2022 -Module time: - user time = 0.33 seconds = 0.01 minutes - system time = 0.06 seconds = 0.00 minutes - total time = 0 seconds = 0.00 minutes -Total time: - user time = 3.00 seconds = 0.05 minutes - system time = 0.13 seconds = 0.00 minutes - total time = 1 seconds = 0.02 minutes - ************************** - * * - * CCENERGY * - * * - ************************** - - Nuclear Rep. energy (wfn) = 9.211909119201454 - SCF energy (wfn) = -76.057195445257150 - Reference energy (file100) = -76.057195445257136 - - Input parameters: - ----------------- - Wave function = CCSD_T - Reference wfn = RHF - Brueckner = No - Memory (Mbytes) = 14000.0 - Maxiter = 300 - R_Convergence = 1.0e-08 - E_Convergence = 1.0e-10 - Restart = Yes - DIIS = Yes - AO Basis = NONE - ABCD = NEW - Cache Level = 2 - Cache Type = LOW - Print Level = 1 - Num. of threads = 4 - # Amps to Print = 10 - Print MP2 Amps? = No - Analyze T2 Amps = No - Print Pair Ener = No - Local CC = No - SCS-MP2 = False - SCSN-MP2 = False - SCS-CCSD = False - -MP2 correlation energy -0.2614400692520319 - Solving CC Amplitude Equations - ------------------------------ - Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag - ---- --------------------- --------- ---------- ---------- ---------- -------- - 0 -0.261440069252032 0.000e+00 0.000000 0.000000 0.000000 0.115846 - 1 -0.261830193886575 2.895e-02 0.005670 0.009239 0.009239 0.119495 - 2 -0.266640511733320 9.950e-03 0.005867 0.009396 0.009396 0.124123 - 3 -0.267339480936235 3.183e-03 0.006446 0.010514 0.010514 0.125743 - 4 -0.267331707586628 6.457e-04 0.006483 0.010601 0.010601 0.125947 - 5 -0.267353224903686 2.025e-04 0.006503 0.010688 0.010688 0.125994 - 6 -0.267353788837904 6.005e-05 0.006508 0.010723 0.010723 0.125990 - 7 -0.267353880203465 1.932e-05 0.006511 0.010739 0.010739 0.125989 - 8 -0.267353580175863 4.975e-06 0.006512 0.010743 0.010743 0.125989 - 9 -0.267353493379868 1.020e-06 0.006512 0.010744 0.010744 0.125988 - 10 -0.267353506064731 2.273e-07 0.006512 0.010744 0.010744 0.125988 - 11 -0.267353504796615 4.411e-08 0.006512 0.010744 0.010744 0.125988 - 12 -0.267353506366258 9.733e-09 0.006512 0.010744 0.010744 0.125988 - 13 -0.267353506396870 2.347e-09 0.006512 0.010744 0.010744 0.125988 - 14 -0.267353506404610 5.809e-10 0.006512 0.010744 0.010744 0.125988 - - Iterations converged. - - - Largest TIA Amplitudes: - 2 27 -0.0074205912 - 3 41 -0.0057691820 - 1 0 0.0057456754 - 2 28 -0.0049517677 - 1 3 -0.0045667172 - 1 5 -0.0041276127 - 0 2 -0.0039652016 - 1 2 0.0038830208 - 3 46 -0.0038218209 - 1 11 -0.0037719572 - - Largest TIjAb Amplitudes: - 2 2 27 27 -0.0476024091 - 1 1 2 2 -0.0295947602 - 3 3 38 38 -0.0268067909 - 1 2 2 27 0.0258999173 - 2 1 27 2 0.0258999173 - 3 3 1 1 -0.0251285202 - 3 3 39 39 -0.0227242869 - 2 3 27 39 0.0222606517 - 3 2 39 27 0.0222606517 - 1 1 38 38 -0.0220399976 - - SCF energy (wfn) = -76.057195445257150 - Reference energy (file100) = -76.057195445257136 - - Opposite-spin MP2 correlation energy = -0.197934639994511 - Same-spin MP2 correlation energy = -0.063505429257521 - Singles MP2 correlation energy = -0.000000000000000 - MP2 correlation energy = -0.261440069252032 - * MP2 total energy = -76.318635514509168 - - Opposite-spin CCSD correlation energy = -0.210688723893449 - Same-spin CCSD correlation energy = -0.056664782511162 - Singles CCSD correlation energy = 0.000000000000000 - CCSD correlation energy = -0.267353506404610 - * CCSD total energy = -76.324548951661740 - - ************************** - * * - * CCTRIPLES * - * * - ************************** - - - Wave function = CCSD_T - Reference wfn = RHF - - Nuclear Rep. energy (wfn) = 9.211909119201454 - SCF energy (wfn) = -76.057195445257150 - Reference energy (file100) = -76.057195445257136 - CCSD energy (file100) = -0.267353506404610 - Total CCSD energy (file100) = -76.324548951661740 - - Number of ijk index combinations: 20 - Memory available in words : 1750000000 - ~Words needed per explicit thread: 32000 - Number of threads for explicit ijk threading: 4 - - MKL num_threads set to 1 for explicit threading. - - (T) energy = -0.007640207590082 - * CCSD(T) total energy = -76.332189159251826 - -Giraffe The Energy is -76.332189159252 - - Psi4 stopped on: Monday, 24 October 2022 12:09PM - Psi4 wall time for execution: 0:00:03.95 - -*** Psi4 exiting successfully. Buy a developer a beer! diff --git a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step4/Disps/4/timer.dat b/Example/1_H2O/psi4/CMA_0A/manual_submission/Step4/Disps/4/timer.dat deleted file mode 100644 index f3890b40..00000000 --- a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step4/Disps/4/timer.dat +++ /dev/null @@ -1,92 +0,0 @@ - -Host: n059 - -Timers On : Mon Oct 24 12:09:38 2022 -Timers Off: Mon Oct 24 12:09:44 2022 - -Wall Time: 6.14 seconds - - Time (seconds) -Module User System Wall Calls -Total PK formation time : 0.683u 0.017s 0.437w 1 calls -HF: Form core H : 0.050u 0.000s 0.008w 1 calls -HF: Form S/X : 0.000u 0.000s 0.000w 1 calls -HF: Guess : 1.783u 0.050s 0.287w 1 calls -SAD Guess : 1.717u 0.050s 0.276w 1 calls -HF: Form G : 0.267u 0.017s 0.038w 14 calls -JK: D : 0.000u 0.000s 0.000w 14 calls -JK: USO2AO : 0.033u 0.000s 0.001w 14 calls -JK: JK : 0.217u 0.017s 0.036w 14 calls -PK computes JK : 0.217u 0.017s 0.036w 14 calls -JK: AO2USO : 0.017u 0.000s 0.001w 14 calls -HF: Form F : 0.000u 0.000s 0.000w 14 calls -HF: Form D : 0.000u 0.000s 0.000w 14 calls -HF: DIIS : 0.067u 0.000s 0.015w 13 calls -DIISManager::add_entry : 0.033u 0.000s 0.008w 13 calls -DIISManager::extrapolate : 0.000u 0.000s 0.001w 13 calls -bMatrix setup : 0.000u 0.000s 0.000w 13 calls -bMatrix pseudoinverse : 0.000u 0.000s 0.001w 13 calls -New vector : 0.000u 0.000s 0.000w 13 calls -HF: Form C : 0.033u 0.000s 0.002w 13 calls -ccenergy : 9.950u 0.567s 2.012w 1 calls -F build : 0.067u 0.000s 0.013w 14 calls -Wmbej build : 0.117u 0.017s 0.023w 14 calls -C->Wmbej : 0.000u 0.000s 0.001w 14 calls -F->Wmbej : 0.067u 0.017s 0.013w 14 calls -E->Wmbej : 0.017u 0.000s 0.003w 14 calls -X->Wmbej : 0.017u 0.000s 0.004w 14 calls -Z : 0.033u 0.000s 0.003w 14 calls -T2 Build : 0.500u 0.167s 0.094w 14 calls -BT2 : 0.317u 0.100s 0.063w 14 calls -ABCD:new : 0.317u 0.100s 0.063w 14 calls -ABCD:S : 0.067u 0.017s 0.012w 14 calls -ABCD:A : 0.067u 0.067s 0.011w 14 calls -ABCD:axpy : 0.167u 0.017s 0.037w 14 calls -FT2 : 0.000u 0.033s 0.004w 14 calls -WmbejT2 : 0.033u 0.017s 0.007w 14 calls -CT2 : 0.050u 0.017s 0.011w 14 calls -cctriples : 0.800u 0.033s 0.160w 1 calls -ET_RHF : 0.133u 0.000s 0.022w 1 calls - --------------------------------------------------------------------------------------- -Total PK formation time : 0.683u 0.017s 0.437w 1 calls -HF: Form core H : 0.050u 0.000s 0.008w 1 calls -HF: Form S/X : 0.000u 0.000s 0.000w 1 calls -HF: Guess : 1.783u 0.050s 0.287w 1 calls -| SAD Guess : 1.717u 0.050s 0.276w 1 calls -HF: Form G : 0.267u 0.017s 0.038w 14 calls -| JK: D : 0.000u 0.000s 0.000w 14 calls -| JK: USO2AO : 0.033u 0.000s 0.001w 14 calls -| JK: JK : 0.217u 0.017s 0.036w 14 calls -| | PK computes JK : 0.217u 0.017s 0.036w 14 calls -| JK: AO2USO : 0.017u 0.000s 0.001w 14 calls -HF: Form F : 0.000u 0.000s 0.000w 14 calls -HF: Form D : 0.000u 0.000s 0.000w 14 calls -HF: DIIS : 0.067u 0.000s 0.015w 13 calls -| DIISManager::add_entry : 0.033u 0.000s 0.008w 13 calls -| DIISManager::extrapolate : 0.000u 0.000s 0.001w 13 calls -| | bMatrix setup : 0.000u 0.000s 0.000w 13 calls -| | bMatrix pseudoinverse : 0.000u 0.000s 0.001w 13 calls -| | New vector : 0.000u 0.000s 0.000w 13 calls -HF: Form C : 0.033u 0.000s 0.002w 13 calls -ccenergy : 9.950u 0.567s 2.012w 1 calls -| F build : 0.067u 0.000s 0.013w 14 calls -| Wmbej build : 0.117u 0.017s 0.023w 14 calls -| | C->Wmbej : 0.000u 0.000s 0.001w 14 calls -| | F->Wmbej : 0.067u 0.017s 0.013w 14 calls -| | E->Wmbej : 0.017u 0.000s 0.003w 14 calls -| | X->Wmbej : 0.017u 0.000s 0.004w 14 calls -| Z : 0.033u 0.000s 0.003w 14 calls -| T2 Build : 0.500u 0.167s 0.094w 14 calls -| | BT2 : 0.317u 0.100s 0.063w 14 calls -| | | ABCD:new : 0.317u 0.100s 0.063w 14 calls -| | | | ABCD:S : 0.067u 0.017s 0.012w 14 calls -| | | | ABCD:A : 0.067u 0.067s 0.011w 14 calls -| | | | ABCD:axpy : 0.167u 0.017s 0.037w 14 calls -| | FT2 : 0.000u 0.033s 0.004w 14 calls -| | WmbejT2 : 0.033u 0.017s 0.007w 14 calls -| | CT2 : 0.050u 0.017s 0.011w 14 calls -cctriples : 0.800u 0.033s 0.160w 1 calls -| ET_RHF : 0.133u 0.000s 0.022w 1 calls - -************************************************************************************** diff --git a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step4/Disps/5/input.dat b/Example/1_H2O/psi4/CMA_0A/manual_submission/Step4/Disps/5/input.dat deleted file mode 100644 index 9b54a951..00000000 --- a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step4/Disps/5/input.dat +++ /dev/null @@ -1,24 +0,0 @@ -# o-Benzyne preliminary computations - -memory 14 gb - -molecule { - 0 1 - units bohr - H 0.0000000000 -1.4302408701 0.9973681169 - O 0.0000000000 0.0000000000 -0.1283926137 - H 0.0000000000 1.4302408701 0.9973681169 -} - -set { - basis cc-pvtz - reference rhf - e_convergence 10 - d_convergence 10 - r_convergence 8 - maxiter 300 - freeze_core True -} - -e, wfn = energy('ccsd(t)', return_wfn = True) -psi4.print_out('Giraffe The Energy is %.12f \n'%(e)) diff --git a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step4/Disps/5/output.dat b/Example/1_H2O/psi4/CMA_0A/manual_submission/Step4/Disps/5/output.dat deleted file mode 100644 index 0da1364d..00000000 --- a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step4/Disps/5/output.dat +++ /dev/null @@ -1,533 +0,0 @@ - - ----------------------------------------------------------------------- - Psi4: An Open-Source Ab Initio Electronic Structure Package - Psi4 1.4a2.dev629 - - Git: Rev {master} 2938fc2 dirty - - - D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, - M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, - A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, - R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, - J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, - B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, - K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, - F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, - J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 - - Additional Code Authors - E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, - J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, - P. Verma, and M. H. Lechner - - Previous Authors, Complete List of Code Contributors, - and Citations for Specific Modules - https://github.com/psi4/psi4/blob/master/codemeta.json - https://github.com/psi4/psi4/graphs/contributors - http://psicode.org/psi4manual/master/introduction.html#citing-psifour - - ----------------------------------------------------------------------- - - - Psi4 started on: Monday, 24 October 2022 12:10PM - - Process ID: 54790 - Host: n072 - PSIDATADIR: /opt/psi/4/master/share/psi4 - Memory: 500.0 MiB - Threads: 4 - - ==> Input File <== - --------------------------------------------------------------------------- -# o-Benzyne preliminary computations - -memory 14 gb - -molecule { - 0 1 - units bohr - H 0.0000000000 -1.4302408701 0.9973681169 - O 0.0000000000 0.0000000000 -0.1283926137 - H 0.0000000000 1.4302408701 0.9973681169 -} - -set { - basis cc-pvtz - reference rhf - e_convergence 10 - d_convergence 10 - r_convergence 8 - maxiter 300 - freeze_core True -} - -e, wfn = energy('ccsd(t)', return_wfn = True) -psi4.print_out('Giraffe The Energy is %.12f \n'%(e)) --------------------------------------------------------------------------- - - Memory set to 13.039 GiB by Python driver. - -Scratch directory: /tmp/795444.5.gen5.q/ - -*** tstart() called on n072 -*** at Mon Oct 24 12:10:07 2022 - - => Loading Basis Set <= - - Name: CC-PVTZ - Role: ORBITAL - Keyword: BASIS - atoms 1, 3 entry H line 23 file /opt/psi/4/master/share/psi4/basis/cc-pvtz.gbs - atoms 2 entry O line 262 file /opt/psi/4/master/share/psi4/basis/cc-pvtz.gbs - - - --------------------------------------------------------- - SCF - by Justin Turney, Rob Parrish, Andy Simmonett - and Daniel G. A. Smith - RHF Reference - 4 Threads, 13351 MiB Core - --------------------------------------------------------- - - ==> Geometry <== - - Molecular point group: c2v - Full point group: C2v - - Geometry (in Bohr), charge = 0, multiplicity = 1: - - Center X Y Z Mass - ------------ ----------------- ----------------- ----------------- ----------------- - H 0.000000000000 -1.430240870100 0.999771361082 1.007825032230 - O 0.000000000000 0.000000000000 -0.125989369518 15.994914619570 - H -0.000000000000 1.430240870100 0.999771361082 1.007825032230 - - Running in c2v symmetry. - - Rotational constants: A = 26.53581 B = 14.60026 C = 9.41825 [cm^-1] - Rotational constants: A = 795523.49331 B = 437704.92044 C = 282352.03103 [MHz] - Nuclear repulsion = 9.140102104398824 - - Charge = 0 - Multiplicity = 1 - Electrons = 10 - Nalpha = 5 - Nbeta = 5 - - ==> Algorithm <== - - SCF Algorithm Type is PK. - DIIS enabled. - MOM disabled. - Fractional occupation disabled. - Guess Type is SAD. - Energy threshold = 1.00e-10 - Density threshold = 1.00e-10 - Integral threshold = 0.00e+00 - - ==> Primary Basis <== - - Basis Set: CC-PVTZ - Blend: CC-PVTZ - Number of shells: 22 - Number of basis function: 58 - Number of Cartesian functions: 65 - Spherical Harmonics?: true - Max angular momentum: 3 - - ==> Integral Setup <== - - Using in-core PK algorithm. - Calculation information: - Number of atoms: 3 - Number of AO shells: 22 - Number of primitives: 42 - Number of atomic orbitals: 65 - Number of basis functions: 58 - - Integral cutoff 1.00e-12 - Number of threads: 4 - - Performing in-core PK - Using 2929232 doubles for integral storage. - We computed 43467 shell quartets total. - Whereas there are 32131 unique shell quartets. - 35.28 percent of shell quartets recomputed by reordering. - - ==> DiskJK: Disk-Based J/K Matrices <== - - J tasked: Yes - K tasked: Yes - wK tasked: No - Memory [MiB]: 10013 - Schwarz Cutoff: 1E-12 - - OpenMP threads: 4 - - Minimum eigenvalue in the overlap matrix is 2.2827219794E-03. - Reciprocal condition number of the overlap matrix is 5.2443026696E-04. - Using symmetric orthogonalization. - - ==> Pre-Iterations <== - - SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). - - ------------------------- - Irrep Nso Nmo - ------------------------- - A1 23 23 - A2 7 7 - B1 11 11 - B2 17 17 - ------------------------- - Total 58 58 - ------------------------- - - ==> Iterations <== - - Total Energy Delta E RMS |[F,P]| - - @RHF iter SAD: -75.49524361565521 -7.54952e+01 0.00000e+00 - @RHF iter 1: -75.97790371711916 -4.82660e-01 1.43554e-02 DIIS - @RHF iter 2: -76.03043280237461 -5.25291e-02 9.32281e-03 DIIS - @RHF iter 3: -76.05621911475950 -2.57863e-02 6.97168e-04 DIIS - @RHF iter 4: -76.05661439961017 -3.95285e-04 1.72021e-04 DIIS - @RHF iter 5: -76.05663993281122 -2.55332e-05 3.56664e-05 DIIS - @RHF iter 6: -76.05664154245979 -1.60965e-06 6.88363e-06 DIIS - @RHF iter 7: -76.05664160332928 -6.08695e-08 1.08958e-06 DIIS - @RHF iter 8: -76.05664160457582 -1.24653e-09 1.68139e-07 DIIS - @RHF iter 9: -76.05664160460630 -3.04823e-11 4.71921e-08 DIIS - @RHF iter 10: -76.05664160460893 -2.62901e-12 6.11248e-09 DIIS - @RHF iter 11: -76.05664160460888 4.26326e-14 8.61004e-10 DIIS - @RHF iter 12: -76.05664160460904 -1.56319e-13 1.39172e-10 DIIS - @RHF iter 13: -76.05664160460907 -2.84217e-14 1.64819e-11 DIIS - Energy and wave function converged. - - - ==> Post-Iterations <== - - Orbital Energies [Eh] - --------------------- - - Doubly Occupied: - - 1A1 -20.556250 2A1 -1.343307 1B2 -0.704781 - 3A1 -0.578431 1B1 -0.504307 - - Virtual: - - 4A1 0.141473 2B2 0.203696 3B2 0.540200 - 5A1 0.602094 6A1 0.668678 2B1 0.787179 - 7A1 0.795128 4B2 0.805696 1A2 0.861849 - 3B1 0.950704 8A1 1.137193 5B2 1.196323 - 6B2 1.519402 9A1 1.559131 4B1 2.038699 - 7B2 2.060286 2A2 2.061686 10A1 2.171346 - 11A1 2.234875 12A1 2.582304 8B2 2.961461 - 5B1 3.347161 13A1 3.483541 3A2 3.585358 - 9B2 3.653736 6B1 3.794484 10B2 3.872210 - 14A1 3.885591 4A2 3.960752 7B1 4.016240 - 11B2 4.070981 15A1 4.186392 5A2 4.299893 - 16A1 4.369353 12B2 4.584265 8B1 4.678809 - 13B2 4.853725 17A1 5.143093 18A1 5.247835 - 14B2 5.521557 9B1 6.044225 19A1 6.560261 - 10B1 6.900302 6A2 6.931254 11B1 7.004086 - 20A1 7.006864 15B2 7.024632 21A1 7.174187 - 7A2 7.227151 22A1 7.446087 16B2 7.783384 - 17B2 8.270067 23A1 12.775017 - - Final Occupation by Irrep: - A1 A2 B1 B2 - DOCC [ 3, 0, 1, 1 ] - - @RHF Final Energy: -76.05664160460907 - - => Energetics <= - - Nuclear Repulsion Energy = 9.1401021043988244 - One-Electron Energy = -123.0193372194413115 - Two-Electron Energy = 37.8225935104334212 - Total Energy = -76.0566416046090694 - -Computation Completed - - -Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] - -Properties computed using the SCF density matrix - - Nuclear Dipole Moment: [e a0] - X: 0.0000 Y: 0.0000 Z: 0.9916 - - Electronic Dipole Moment: [e a0] - X: 0.0000 Y: 0.0000 Z: -0.1872 - - Dipole Moment: [e a0] - X: 0.0000 Y: 0.0000 Z: 0.8044 Total: 0.8044 - - Dipole Moment: [D] - X: 0.0000 Y: 0.0000 Z: 2.0445 Total: 2.0445 - - -*** tstop() called on n072 at Mon Oct 24 12:10:08 2022 -Module time: - user time = 2.00 seconds = 0.03 minutes - system time = 0.05 seconds = 0.00 minutes - total time = 1 seconds = 0.02 minutes -Total time: - user time = 2.00 seconds = 0.03 minutes - system time = 0.05 seconds = 0.00 minutes - total time = 1 seconds = 0.02 minutes - MINTS: Wrapper to libmints. - by Justin Turney - - Calculation information: - Number of threads: 4 - Number of atoms: 3 - Number of AO shells: 22 - Number of SO shells: 16 - Number of primitives: 42 - Number of atomic orbitals: 65 - Number of basis functions: 58 - - Number of irreps: 4 - Integral cutoff 0.00e+00 - Number of functions per irrep: [ 23 7 11 17 ] - - OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals - stored in file 35. - - Computing two-electron integrals...done - Computed 358866 non-zero two-electron integrals. - Stored in file 33. - - -*** tstart() called on n072 -*** at Mon Oct 24 12:10:08 2022 - - - Wfn Parameters: - -------------------- - Wavefunction = CCSD_T - Number of irreps = 4 - Number of MOs = 58 - Number of active MOs = 57 - AO-Basis = NONE - Semicanonical = false - Reference = RHF - Print Level = 1 - - IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR - ----- ----- ------ ------ ------ ------ ------ - A1 23 1 2 0 20 0 - A2 7 0 0 0 7 0 - B1 11 0 1 0 10 0 - B2 17 0 1 0 16 0 - Transforming integrals... - IWL integrals will be deleted. - (OO|OO)... - Presorting SO-basis two-electron integrals. - Sorting File: SO Ints (nn|nn) nbuckets = 1 - Transforming the one-electron integrals and constructing Fock matrices - Starting first half-transformation. - Sorting half-transformed integrals. - First half integral transformation complete. - Starting second half-transformation. - Two-electron integral transformation complete. - (OO|OV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (OO|VV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (OV|OO)... - Starting first half-transformation. - Sorting half-transformed integrals. - First half integral transformation complete. - Starting second half-transformation. - Two-electron integral transformation complete. - (OV|OV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (OV|VV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (VV|OO)... - Starting first half-transformation. - Sorting half-transformed integrals. - First half integral transformation complete. - Starting second half-transformation. - Two-electron integral transformation complete. - (VV|OV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (VV|VV)... - Starting second half-transformation. - Two-electron integral transformation complete. - Frozen core energy = -61.30307628804487 - - Size of irrep 0 of integrals: 0.648 (MW) / 5.184 (MB) - Size of irrep 1 of integrals: 0.360 (MW) / 2.880 (MB) - Size of irrep 2 of integrals: 0.389 (MW) / 3.115 (MB) - Size of irrep 3 of integrals: 0.608 (MW) / 4.867 (MB) - Total: 2.006 (MW) / 16.046 (MB) - - Size of irrep 0 of integrals: 0.053 (MW) / 0.425 (MB) - Size of irrep 1 of integrals: 0.024 (MW) / 0.192 (MB) - Size of irrep 2 of integrals: 0.029 (MW) / 0.235 (MB) - Size of irrep 3 of integrals: 0.046 (MW) / 0.368 (MB) - Total: 0.152 (MW) / 1.220 (MB) - - Size of irrep 0 of tijab amplitudes: 0.005 (MW) / 0.039 (MB) - Size of irrep 1 of tijab amplitudes: 0.001 (MW) / 0.010 (MB) - Size of irrep 2 of tijab amplitudes: 0.002 (MW) / 0.020 (MB) - Size of irrep 3 of tijab amplitudes: 0.003 (MW) / 0.025 (MB) - Total: 0.012 (MW) / 0.093 (MB) - - Nuclear Rep. energy = 9.14010210439882 - SCF energy = -76.05664160460907 - One-electron energy = -41.52568405401338 - Two-electron energy = 17.63201663305032 - Reference energy = -76.05664160460910 - -*** tstop() called on n072 at Mon Oct 24 12:10:08 2022 -Module time: - user time = 0.30 seconds = 0.00 minutes - system time = 0.08 seconds = 0.00 minutes - total time = 0 seconds = 0.00 minutes -Total time: - user time = 2.91 seconds = 0.05 minutes - system time = 0.15 seconds = 0.00 minutes - total time = 1 seconds = 0.02 minutes - ************************** - * * - * CCENERGY * - * * - ************************** - - Nuclear Rep. energy (wfn) = 9.140102104398824 - SCF energy (wfn) = -76.056641604609069 - Reference energy (file100) = -76.056641604609098 - - Input parameters: - ----------------- - Wave function = CCSD_T - Reference wfn = RHF - Brueckner = No - Memory (Mbytes) = 14000.0 - Maxiter = 300 - R_Convergence = 1.0e-08 - E_Convergence = 1.0e-10 - Restart = Yes - DIIS = Yes - AO Basis = NONE - ABCD = NEW - Cache Level = 2 - Cache Type = LOW - Print Level = 1 - Num. of threads = 4 - # Amps to Print = 10 - Print MP2 Amps? = No - Analyze T2 Amps = No - Print Pair Ener = No - Local CC = No - SCS-MP2 = False - SCSN-MP2 = False - SCS-CCSD = False - -MP2 correlation energy -0.2619830651385289 - Solving CC Amplitude Equations - ------------------------------ - Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag - ---- --------------------- --------- ---------- ---------- ---------- -------- - 0 -0.261983065138529 0.000e+00 0.000000 0.000000 0.000000 0.116576 - 1 -0.262226124363965 2.929e-02 0.005744 0.009355 0.009355 0.120249 - 2 -0.267109224254998 1.014e-02 0.005943 0.009516 0.009516 0.124985 - 3 -0.267830754199921 3.269e-03 0.006540 0.010675 0.010675 0.126669 - 4 -0.267823090621204 6.659e-04 0.006579 0.010771 0.010771 0.126882 - 5 -0.267845419624269 2.117e-04 0.006601 0.010865 0.010865 0.126931 - 6 -0.267845940495201 6.348e-05 0.006607 0.010903 0.010903 0.126927 - 7 -0.267846019385556 2.032e-05 0.006610 0.010920 0.010920 0.126925 - 8 -0.267845697382047 5.224e-06 0.006610 0.010924 0.010924 0.126925 - 9 -0.267845606052074 1.077e-06 0.006611 0.010925 0.010925 0.126925 - 10 -0.267845619213879 2.424e-07 0.006611 0.010925 0.010925 0.126925 - 11 -0.267845617872383 4.712e-08 0.006611 0.010925 0.010925 0.126925 - 12 -0.267845619556380 1.048e-08 0.006611 0.010925 0.010925 0.126925 - 13 -0.267845619602619 2.508e-09 0.006611 0.010925 0.010925 0.126925 - 14 -0.267845619613337 6.275e-10 0.006611 0.010925 0.010925 0.126925 - - Iterations converged. - - - Largest TIA Amplitudes: - 2 27 -0.0076263414 - 1 0 0.0059548966 - 3 41 -0.0058727648 - 2 28 -0.0049162461 - 1 3 -0.0045527652 - 1 5 -0.0042461370 - 0 2 -0.0040828326 - 3 46 -0.0038740184 - 1 2 0.0038312876 - 1 11 -0.0037987475 - - Largest TIjAb Amplitudes: - 2 2 27 27 -0.0477127475 - 1 1 2 2 -0.0295830837 - 3 3 38 38 -0.0273493330 - 1 2 2 27 0.0259502188 - 2 1 27 2 0.0259502188 - 3 3 1 1 -0.0255197202 - 3 3 39 39 -0.0226194277 - 1 1 38 38 -0.0222719111 - 2 3 27 39 0.0222667905 - 3 2 39 27 0.0222667905 - - SCF energy (wfn) = -76.056641604609069 - Reference energy (file100) = -76.056641604609098 - - Opposite-spin MP2 correlation energy = -0.198363000003236 - Same-spin MP2 correlation energy = -0.063620065135293 - Singles MP2 correlation energy = -0.000000000000000 - MP2 correlation energy = -0.261983065138529 - * MP2 total energy = -76.318624669747621 - - Opposite-spin CCSD correlation energy = -0.211162963243281 - Same-spin CCSD correlation energy = -0.056682656370056 - Singles CCSD correlation energy = 0.000000000000000 - CCSD correlation energy = -0.267845619613337 - * CCSD total energy = -76.324487224222437 - - ************************** - * * - * CCTRIPLES * - * * - ************************** - - - Wave function = CCSD_T - Reference wfn = RHF - - Nuclear Rep. energy (wfn) = 9.140102104398824 - SCF energy (wfn) = -76.056641604609069 - Reference energy (file100) = -76.056641604609098 - CCSD energy (file100) = -0.267845619613337 - Total CCSD energy (file100) = -76.324487224222437 - - Number of ijk index combinations: 20 - Memory available in words : 1750000000 - ~Words needed per explicit thread: 32000 - Number of threads for explicit ijk threading: 4 - - MKL num_threads set to 1 for explicit threading. - - (T) energy = -0.007702411564537 - * CCSD(T) total energy = -76.332189635786975 - -Giraffe The Energy is -76.332189635787 - - Psi4 stopped on: Monday, 24 October 2022 12:10PM - Psi4 wall time for execution: 0:00:03.26 - -*** Psi4 exiting successfully. Buy a developer a beer! diff --git a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step4/Disps/5/timer.dat b/Example/1_H2O/psi4/CMA_0A/manual_submission/Step4/Disps/5/timer.dat deleted file mode 100644 index b3fb5584..00000000 --- a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step4/Disps/5/timer.dat +++ /dev/null @@ -1,92 +0,0 @@ - -Host: n072 - -Timers On : Mon Oct 24 12:10:06 2022 -Timers Off: Mon Oct 24 12:10:10 2022 - -Wall Time: 4.41 seconds - - Time (seconds) -Module User System Wall Calls -Total PK formation time : 0.517u 0.017s 0.169w 1 calls -HF: Form core H : 0.050u 0.000s 0.007w 1 calls -HF: Form S/X : 0.000u 0.000s 0.000w 1 calls -HF: Guess : 1.733u 0.050s 0.266w 1 calls -SAD Guess : 1.667u 0.033s 0.255w 1 calls -HF: Form G : 0.250u 0.000s 0.040w 14 calls -JK: D : 0.000u 0.000s 0.000w 14 calls -JK: USO2AO : 0.017u 0.000s 0.001w 14 calls -JK: JK : 0.233u 0.000s 0.038w 14 calls -PK computes JK : 0.233u 0.000s 0.038w 14 calls -JK: AO2USO : 0.000u 0.000s 0.001w 14 calls -HF: Form F : 0.000u 0.000s 0.000w 14 calls -HF: Form D : 0.000u 0.000s 0.000w 14 calls -HF: DIIS : 0.050u 0.000s 0.008w 13 calls -DIISManager::add_entry : 0.000u 0.000s 0.001w 13 calls -DIISManager::extrapolate : 0.000u 0.000s 0.001w 13 calls -bMatrix setup : 0.000u 0.000s 0.000w 13 calls -bMatrix pseudoinverse : 0.000u 0.000s 0.001w 13 calls -New vector : 0.000u 0.000s 0.000w 13 calls -HF: Form C : 0.017u 0.000s 0.002w 13 calls -ccenergy : 9.333u 0.500s 1.869w 1 calls -F build : 0.033u 0.000s 0.013w 14 calls -Wmbej build : 0.150u 0.033s 0.024w 14 calls -C->Wmbej : 0.000u 0.000s 0.001w 14 calls -F->Wmbej : 0.117u 0.017s 0.014w 14 calls -E->Wmbej : 0.017u 0.000s 0.003w 14 calls -X->Wmbej : 0.000u 0.017s 0.005w 14 calls -Z : 0.017u 0.000s 0.003w 14 calls -T2 Build : 0.567u 0.100s 0.099w 14 calls -BT2 : 0.400u 0.067s 0.067w 14 calls -ABCD:new : 0.400u 0.067s 0.067w 14 calls -ABCD:S : 0.100u 0.000s 0.012w 14 calls -ABCD:A : 0.067u 0.017s 0.012w 14 calls -ABCD:axpy : 0.217u 0.050s 0.040w 14 calls -FT2 : 0.017u 0.000s 0.004w 14 calls -WmbejT2 : 0.017u 0.017s 0.008w 14 calls -CT2 : 0.083u 0.017s 0.011w 14 calls -cctriples : 0.683u 0.050s 0.135w 1 calls -ET_RHF : 0.150u 0.000s 0.022w 1 calls - --------------------------------------------------------------------------------------- -Total PK formation time : 0.517u 0.017s 0.169w 1 calls -HF: Form core H : 0.050u 0.000s 0.007w 1 calls -HF: Form S/X : 0.000u 0.000s 0.000w 1 calls -HF: Guess : 1.733u 0.050s 0.266w 1 calls -| SAD Guess : 1.667u 0.033s 0.255w 1 calls -HF: Form G : 0.250u 0.000s 0.040w 14 calls -| JK: D : 0.000u 0.000s 0.000w 14 calls -| JK: USO2AO : 0.017u 0.000s 0.001w 14 calls -| JK: JK : 0.233u 0.000s 0.038w 14 calls -| | PK computes JK : 0.233u 0.000s 0.038w 14 calls -| JK: AO2USO : 0.000u 0.000s 0.001w 14 calls -HF: Form F : 0.000u 0.000s 0.000w 14 calls -HF: Form D : 0.000u 0.000s 0.000w 14 calls -HF: DIIS : 0.050u 0.000s 0.008w 13 calls -| DIISManager::add_entry : 0.000u 0.000s 0.001w 13 calls -| DIISManager::extrapolate : 0.000u 0.000s 0.001w 13 calls -| | bMatrix setup : 0.000u 0.000s 0.000w 13 calls -| | bMatrix pseudoinverse : 0.000u 0.000s 0.001w 13 calls -| | New vector : 0.000u 0.000s 0.000w 13 calls -HF: Form C : 0.017u 0.000s 0.002w 13 calls -ccenergy : 9.333u 0.500s 1.869w 1 calls -| F build : 0.033u 0.000s 0.013w 14 calls -| Wmbej build : 0.150u 0.033s 0.024w 14 calls -| | C->Wmbej : 0.000u 0.000s 0.001w 14 calls -| | F->Wmbej : 0.117u 0.017s 0.014w 14 calls -| | E->Wmbej : 0.017u 0.000s 0.003w 14 calls -| | X->Wmbej : 0.000u 0.017s 0.005w 14 calls -| Z : 0.017u 0.000s 0.003w 14 calls -| T2 Build : 0.567u 0.100s 0.099w 14 calls -| | BT2 : 0.400u 0.067s 0.067w 14 calls -| | | ABCD:new : 0.400u 0.067s 0.067w 14 calls -| | | | ABCD:S : 0.100u 0.000s 0.012w 14 calls -| | | | ABCD:A : 0.067u 0.017s 0.012w 14 calls -| | | | ABCD:axpy : 0.217u 0.050s 0.040w 14 calls -| | FT2 : 0.017u 0.000s 0.004w 14 calls -| | WmbejT2 : 0.017u 0.017s 0.008w 14 calls -| | CT2 : 0.083u 0.017s 0.011w 14 calls -cctriples : 0.683u 0.050s 0.135w 1 calls -| ET_RHF : 0.150u 0.000s 0.022w 1 calls - -************************************************************************************** diff --git a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step4/Disps/6/input.dat b/Example/1_H2O/psi4/CMA_0A/manual_submission/Step4/Disps/6/input.dat deleted file mode 100644 index 0f8e2cc6..00000000 --- a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step4/Disps/6/input.dat +++ /dev/null @@ -1,24 +0,0 @@ -# o-Benzyne preliminary computations - -memory 14 gb - -molecule { - 0 1 - units bohr - H -0.0000000000 -1.4271169329 0.9978774446 - O 0.0000000000 0.0049723268 -0.1254971809 - H 0.0000000000 1.4221446061 0.9939633563 -} - -set { - basis cc-pvtz - reference rhf - e_convergence 10 - d_convergence 10 - r_convergence 8 - maxiter 300 - freeze_core True -} - -e, wfn = energy('ccsd(t)', return_wfn = True) -psi4.print_out('Giraffe The Energy is %.12f \n'%(e)) diff --git a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step4/Disps/6/output.dat b/Example/1_H2O/psi4/CMA_0A/manual_submission/Step4/Disps/6/output.dat deleted file mode 100644 index 2162055c..00000000 --- a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step4/Disps/6/output.dat +++ /dev/null @@ -1,523 +0,0 @@ - - ----------------------------------------------------------------------- - Psi4: An Open-Source Ab Initio Electronic Structure Package - Psi4 1.4a2.dev629 - - Git: Rev {master} 2938fc2 dirty - - - D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, - M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, - A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, - R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, - J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, - B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, - K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, - F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, - J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 - - Additional Code Authors - E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, - J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, - P. Verma, and M. H. Lechner - - Previous Authors, Complete List of Code Contributors, - and Citations for Specific Modules - https://github.com/psi4/psi4/blob/master/codemeta.json - https://github.com/psi4/psi4/graphs/contributors - http://psicode.org/psi4manual/master/introduction.html#citing-psifour - - ----------------------------------------------------------------------- - - - Psi4 started on: Monday, 24 October 2022 12:10PM - - Process ID: 31522 - Host: n059 - PSIDATADIR: /opt/psi/4/master/share/psi4 - Memory: 500.0 MiB - Threads: 4 - - ==> Input File <== - --------------------------------------------------------------------------- -# o-Benzyne preliminary computations - -memory 14 gb - -molecule { - 0 1 - units bohr - H -0.0000000000 -1.4271169329 0.9978774446 - O 0.0000000000 0.0049723268 -0.1254971809 - H 0.0000000000 1.4221446061 0.9939633563 -} - -set { - basis cc-pvtz - reference rhf - e_convergence 10 - d_convergence 10 - r_convergence 8 - maxiter 300 - freeze_core True -} - -e, wfn = energy('ccsd(t)', return_wfn = True) -psi4.print_out('Giraffe The Energy is %.12f \n'%(e)) --------------------------------------------------------------------------- - - Memory set to 13.039 GiB by Python driver. - -Scratch directory: /tmp/795444.6.gen4.q/ - -*** tstart() called on n059 -*** at Mon Oct 24 12:10:07 2022 - - => Loading Basis Set <= - - Name: CC-PVTZ - Role: ORBITAL - Keyword: BASIS - atoms 1, 3 entry H line 23 file /opt/psi/4/master/share/psi4/basis/cc-pvtz.gbs - atoms 2 entry O line 262 file /opt/psi/4/master/share/psi4/basis/cc-pvtz.gbs - - - --------------------------------------------------------- - SCF - by Justin Turney, Rob Parrish, Andy Simmonett - and Daniel G. A. Smith - RHF Reference - 4 Threads, 13351 MiB Core - --------------------------------------------------------- - - ==> Geometry <== - - Molecular point group: cs - Full point group: Cs - - Geometry (in Bohr), charge = 0, multiplicity = 1: - - Center X Y Z Mass - ------------ ----------------- ----------------- ----------------- ----------------- - H 1.431254543714 -0.997871318980 0.000000000000 1.007825032230 - O -0.000834715986 0.125503306520 0.000000000000 15.994914619570 - H -1.418006995286 -0.993957230680 0.000000000000 1.007825032230 - - Running in cs symmetry. - - Rotational constants: A = 26.74439 B = 14.71429 C = 9.49198 [cm^-1] - Rotational constants: A = 801776.73281 B = 441123.42707 C = 284562.27744 [MHz] - Nuclear repulsion = 9.175997752648408 - - Charge = 0 - Multiplicity = 1 - Electrons = 10 - Nalpha = 5 - Nbeta = 5 - - ==> Algorithm <== - - SCF Algorithm Type is PK. - DIIS enabled. - MOM disabled. - Fractional occupation disabled. - Guess Type is SAD. - Energy threshold = 1.00e-10 - Density threshold = 1.00e-10 - Integral threshold = 0.00e+00 - - ==> Primary Basis <== - - Basis Set: CC-PVTZ - Blend: CC-PVTZ - Number of shells: 22 - Number of basis function: 58 - Number of Cartesian functions: 65 - Spherical Harmonics?: true - Max angular momentum: 3 - - ==> Integral Setup <== - - Using in-core PK algorithm. - Calculation information: - Number of atoms: 3 - Number of AO shells: 22 - Number of primitives: 42 - Number of atomic orbitals: 65 - Number of basis functions: 58 - - Integral cutoff 1.00e-12 - Number of threads: 4 - - Performing in-core PK - Using 2929232 doubles for integral storage. - We computed 43467 shell quartets total. - Whereas there are 32131 unique shell quartets. - 35.28 percent of shell quartets recomputed by reordering. - - ==> DiskJK: Disk-Based J/K Matrices <== - - J tasked: Yes - K tasked: Yes - wK tasked: No - Memory [MiB]: 10013 - Schwarz Cutoff: 1E-12 - - OpenMP threads: 4 - - Minimum eigenvalue in the overlap matrix is 2.5222793320E-03. - Reciprocal condition number of the overlap matrix is 4.9300249913E-04. - Using symmetric orthogonalization. - - ==> Pre-Iterations <== - - SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). - - ------------------------- - Irrep Nso Nmo - ------------------------- - A' 40 40 - A" 18 18 - ------------------------- - Total 58 58 - ------------------------- - - ==> Iterations <== - - Total Energy Delta E RMS |[F,P]| - - @RHF iter SAD: -75.49982990582789 -7.54998e+01 0.00000e+00 - @RHF iter 1: -75.97834956928203 -4.78520e-01 1.02943e-02 DIIS - @RHF iter 2: -76.03093590714511 -5.25863e-02 6.65787e-03 DIIS - @RHF iter 3: -76.05650222755094 -2.55663e-02 4.97220e-04 DIIS - @RHF iter 4: -76.05689212342321 -3.89896e-04 1.21735e-04 DIIS - @RHF iter 5: -76.05691687698827 -2.47536e-05 2.52303e-05 DIIS - @RHF iter 6: -76.05691843885459 -1.56187e-06 4.87434e-06 DIIS - @RHF iter 7: -76.05691849824724 -5.93926e-08 7.73255e-07 DIIS - @RHF iter 8: -76.05691849946761 -1.22037e-09 1.18036e-07 DIIS - @RHF iter 9: -76.05691849949687 -2.92601e-11 3.30063e-08 DIIS - @RHF iter 10: -76.05691849949929 -2.41585e-12 4.32460e-09 DIIS - @RHF iter 11: -76.05691849949929 0.00000e+00 6.29487e-10 DIIS - @RHF iter 12: -76.05691849949933 -4.26326e-14 1.24971e-10 DIIS - @RHF iter 13: -76.05691849949935 -1.42109e-14 2.20298e-11 DIIS - Energy and wave function converged. - - - ==> Post-Iterations <== - - Orbital Energies [Eh] - --------------------- - - Doubly Occupied: - - 1Ap -20.555582 2Ap -1.345254 3Ap -0.706810 - 4Ap -0.579150 1App -0.504609 - - Virtual: - - 5Ap 0.141858 6Ap 0.204047 7Ap 0.541684 - 8Ap 0.604408 9Ap 0.667983 2App 0.787191 - 10Ap 0.795795 11Ap 0.805775 3App 0.862663 - 4App 0.951103 12Ap 1.134401 13Ap 1.198550 - 14Ap 1.522148 15Ap 1.565635 5App 2.040152 - 16Ap 2.054906 6App 2.063289 17Ap 2.172471 - 18Ap 2.233642 19Ap 2.584353 20Ap 2.964785 - 7App 3.346991 21Ap 3.485406 8App 3.588102 - 22Ap 3.659063 9App 3.797567 23Ap 3.876020 - 24Ap 3.887132 10App 3.963392 11App 4.016808 - 25Ap 4.072523 26Ap 4.191261 12App 4.305846 - 27Ap 4.374883 28Ap 4.594173 13App 4.682107 - 29Ap 4.861363 30Ap 5.157623 31Ap 5.250128 - 32Ap 5.523857 14App 6.051665 33Ap 6.574661 - 15App 6.910012 16App 6.940886 17App 7.004761 - 34Ap 7.012527 35Ap 7.042028 36Ap 7.176123 - 18App 7.235497 37Ap 7.448982 38Ap 7.793290 - 39Ap 8.286717 40Ap 12.837042 - - Final Occupation by Irrep: - Ap App - DOCC [ 4, 1 ] - - @RHF Final Energy: -76.05691849949935 - - => Energetics <= - - Nuclear Repulsion Energy = 9.1759977526484082 - One-Electron Energy = -123.0830212550144438 - Two-Electron Energy = 37.8501050028666768 - Total Energy = -76.0569184994993464 - -Computation Completed - - -Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] - -Properties computed using the SCF density matrix - - Nuclear Dipole Moment: [e a0] - X: 0.0066 Y: -0.9878 Z: 0.0000 - - Electronic Dipole Moment: [e a0] - X: -0.0029 Y: 0.1846 Z: 0.0000 - - Dipole Moment: [e a0] - X: 0.0036 Y: -0.8032 Z: 0.0000 Total: 0.8032 - - Dipole Moment: [D] - X: 0.0092 Y: -2.0416 Z: 0.0000 Total: 2.0416 - - -*** tstop() called on n059 at Mon Oct 24 12:10:08 2022 -Module time: - user time = 2.11 seconds = 0.04 minutes - system time = 0.05 seconds = 0.00 minutes - total time = 1 seconds = 0.02 minutes -Total time: - user time = 2.11 seconds = 0.04 minutes - system time = 0.05 seconds = 0.00 minutes - total time = 1 seconds = 0.02 minutes - MINTS: Wrapper to libmints. - by Justin Turney - - Calculation information: - Number of threads: 4 - Number of atoms: 3 - Number of AO shells: 22 - Number of SO shells: 22 - Number of primitives: 42 - Number of atomic orbitals: 65 - Number of basis functions: 58 - - Number of irreps: 2 - Integral cutoff 0.00e+00 - Number of functions per irrep: [ 40 18 ] - - OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals - stored in file 35. - - Computing two-electron integrals...done - Computed 711527 non-zero two-electron integrals. - Stored in file 33. - - -*** tstart() called on n059 -*** at Mon Oct 24 12:10:08 2022 - - - Wfn Parameters: - -------------------- - Wavefunction = CCSD_T - Number of irreps = 2 - Number of MOs = 58 - Number of active MOs = 57 - AO-Basis = NONE - Semicanonical = false - Reference = RHF - Print Level = 1 - - IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR - ----- ----- ------ ------ ------ ------ ------ - Ap 40 1 3 0 36 0 - App 18 0 1 0 17 0 - Transforming integrals... - IWL integrals will be deleted. - (OO|OO)... - Presorting SO-basis two-electron integrals. - Sorting File: SO Ints (nn|nn) nbuckets = 1 - Transforming the one-electron integrals and constructing Fock matrices - Starting first half-transformation. - Sorting half-transformed integrals. - First half integral transformation complete. - Starting second half-transformation. - Two-electron integral transformation complete. - (OO|OV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (OO|VV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (OV|OO)... - Starting first half-transformation. - Sorting half-transformed integrals. - First half integral transformation complete. - Starting second half-transformation. - Two-electron integral transformation complete. - (OV|OV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (OV|VV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (VV|OO)... - Starting first half-transformation. - Sorting half-transformed integrals. - First half integral transformation complete. - Starting second half-transformation. - Two-electron integral transformation complete. - (VV|OV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (VV|VV)... - Starting second half-transformation. - Two-electron integral transformation complete. - Frozen core energy = -61.31169827078089 - - Size of irrep 0 of integrals: 2.512 (MW) / 20.098 (MB) - Size of irrep 1 of integrals: 1.498 (MW) / 11.985 (MB) - Total: 4.010 (MW) / 32.083 (MB) - - Size of irrep 0 of integrals: 0.198 (MW) / 1.585 (MB) - Size of irrep 1 of integrals: 0.106 (MW) / 0.852 (MB) - Total: 0.305 (MW) / 2.437 (MB) - - Size of irrep 0 of tijab amplitudes: 0.016 (MW) / 0.127 (MB) - Size of irrep 1 of tijab amplitudes: 0.007 (MW) / 0.059 (MB) - Total: 0.023 (MW) / 0.186 (MB) - - Nuclear Rep. energy = 9.17599775264841 - SCF energy = -76.05691849949935 - One-electron energy = -41.57078924436900 - Two-electron energy = 17.64957126300233 - Reference energy = -76.05691849949915 - -*** tstop() called on n059 at Mon Oct 24 12:10:09 2022 -Module time: - user time = 1.46 seconds = 0.02 minutes - system time = 0.12 seconds = 0.00 minutes - total time = 1 seconds = 0.02 minutes -Total time: - user time = 4.17 seconds = 0.07 minutes - system time = 0.19 seconds = 0.00 minutes - total time = 2 seconds = 0.03 minutes - ************************** - * * - * CCENERGY * - * * - ************************** - - Nuclear Rep. energy (wfn) = 9.175997752648408 - SCF energy (wfn) = -76.056918499499346 - Reference energy (file100) = -76.056918499499147 - - Input parameters: - ----------------- - Wave function = CCSD_T - Reference wfn = RHF - Brueckner = No - Memory (Mbytes) = 14000.0 - Maxiter = 300 - R_Convergence = 1.0e-08 - E_Convergence = 1.0e-10 - Restart = Yes - DIIS = Yes - AO Basis = NONE - ABCD = NEW - Cache Level = 2 - Cache Type = LOW - Print Level = 1 - Num. of threads = 4 - # Amps to Print = 10 - Print MP2 Amps? = No - Analyze T2 Amps = No - Print Pair Ener = No - Local CC = No - SCS-MP2 = False - SCSN-MP2 = False - SCS-CCSD = False - -MP2 correlation energy -0.2617109429676909 - Solving CC Amplitude Equations - ------------------------------ - Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag - ---- --------------------- --------- ---------- ---------- ---------- -------- - 0 -0.261710942967691 0.000e+00 0.000000 0.000000 0.000000 0.116250 - 1 -0.262027923795535 2.912e-02 0.005707 0.009298 0.009298 0.119915 - 2 -0.266874600546012 1.004e-02 0.005905 0.009457 0.009457 0.124607 - 3 -0.267584789293016 3.226e-03 0.006493 0.010595 0.010595 0.126264 - 4 -0.267577063850162 6.558e-04 0.006531 0.010687 0.010687 0.126474 - 5 -0.267598982076463 2.070e-04 0.006552 0.010777 0.010777 0.126523 - 6 -0.267599525070651 6.176e-05 0.006557 0.010814 0.010814 0.126520 - 7 -0.267599610135086 1.982e-05 0.006560 0.010829 0.010829 0.126518 - 8 -0.267599299280181 5.099e-06 0.006561 0.010834 0.010834 0.126518 - 9 -0.267599210240585 1.048e-06 0.006561 0.010835 0.010835 0.126518 - 10 -0.267599223171915 2.348e-07 0.006561 0.010835 0.010835 0.126518 - 11 -0.267599221867296 4.564e-08 0.006561 0.010835 0.010835 0.126518 - 12 -0.267599223493860 1.012e-08 0.006561 0.010835 0.010835 0.126518 - 13 -0.267599223532883 2.445e-09 0.006561 0.010835 0.010835 0.126518 - 14 -0.267599223541692 6.143e-10 0.006561 0.010835 0.010835 0.126518 - - Iterations converged. - - - Largest TIA Amplitudes: - 3 36 -0.0075234373 - 2 0 0.0058490537 - 1 9 -0.0057827998 - 3 38 -0.0049345890 - 2 5 -0.0045597284 - 2 10 -0.0041449782 - 0 4 -0.0040238015 - 2 4 0.0038567697 - 1 20 -0.0038464915 - 2 21 -0.0037828832 - - Largest TIjAb Amplitudes: - 3 3 36 36 -0.0476501616 - 2 2 4 4 -0.0295838136 - 1 1 2 2 -0.0270765482 - 2 3 4 36 0.0259190148 - 3 2 36 4 0.0259190148 - 1 1 3 3 -0.0253231278 - 1 1 6 6 -0.0226684505 - 1 3 6 36 0.0222583093 - 3 1 36 6 0.0222583093 - 2 2 2 2 -0.0221710989 - - SCF energy (wfn) = -76.056918499499346 - Reference energy (file100) = -76.056918499499147 - - Opposite-spin MP2 correlation energy = -0.198148425144058 - Same-spin MP2 correlation energy = -0.063562517823633 - Singles MP2 correlation energy = -0.000000000000000 - MP2 correlation energy = -0.261710942967691 - * MP2 total energy = -76.318629442466843 - - Opposite-spin CCSD correlation energy = -0.210925571702124 - Same-spin CCSD correlation energy = -0.056673651839568 - Singles CCSD correlation energy = 0.000000000000000 - CCSD correlation energy = -0.267599223541692 - * CCSD total energy = -76.324517723040842 - - ************************** - * * - * CCTRIPLES * - * * - ************************** - - - Wave function = CCSD_T - Reference wfn = RHF - - Nuclear Rep. energy (wfn) = 9.175997752648408 - SCF energy (wfn) = -76.056918499499346 - Reference energy (file100) = -76.056918499499147 - CCSD energy (file100) = -0.267599223541692 - Total CCSD energy (file100) = -76.324517723040842 - - Number of ijk index combinations: 20 - Memory available in words : 1750000000 - ~Words needed per explicit thread: 186624 - Number of threads for explicit ijk threading: 4 - - MKL num_threads set to 1 for explicit threading. - - (T) energy = -0.007671250899575 - * CCSD(T) total energy = -76.332188973940418 - -Giraffe The Energy is -76.332188973940 - - Psi4 stopped on: Monday, 24 October 2022 12:10PM - Psi4 wall time for execution: 0:00:03.85 - -*** Psi4 exiting successfully. Buy a developer a beer! diff --git a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step4/Disps/6/timer.dat b/Example/1_H2O/psi4/CMA_0A/manual_submission/Step4/Disps/6/timer.dat deleted file mode 100644 index a2bffc20..00000000 --- a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step4/Disps/6/timer.dat +++ /dev/null @@ -1,92 +0,0 @@ - -Host: n059 - -Timers On : Mon Oct 24 12:10:06 2022 -Timers Off: Mon Oct 24 12:10:11 2022 - -Wall Time: 5.03 seconds - - Time (seconds) -Module User System Wall Calls -Total PK formation time : 0.717u 0.017s 0.195w 1 calls -HF: Form core H : 0.033u 0.000s 0.007w 1 calls -HF: Form S/X : 0.000u 0.000s 0.000w 1 calls -HF: Guess : 1.783u 0.050s 0.275w 1 calls -SAD Guess : 1.717u 0.050s 0.264w 1 calls -HF: Form G : 0.217u 0.000s 0.038w 14 calls -JK: D : 0.000u 0.000s 0.000w 14 calls -JK: USO2AO : 0.000u 0.000s 0.001w 14 calls -JK: JK : 0.217u 0.000s 0.036w 14 calls -PK computes JK : 0.217u 0.000s 0.036w 14 calls -JK: AO2USO : 0.000u 0.000s 0.001w 14 calls -HF: Form F : 0.000u 0.000s 0.000w 14 calls -HF: Form D : 0.000u 0.000s 0.000w 14 calls -HF: DIIS : 0.033u 0.000s 0.009w 13 calls -DIISManager::add_entry : 0.000u 0.000s 0.002w 13 calls -DIISManager::extrapolate : 0.000u 0.000s 0.002w 13 calls -bMatrix setup : 0.000u 0.000s 0.001w 13 calls -bMatrix pseudoinverse : 0.000u 0.000s 0.000w 13 calls -New vector : 0.000u 0.000s 0.000w 13 calls -HF: Form C : 0.050u 0.000s 0.003w 13 calls -ccenergy : 11.083u 0.767s 2.198w 1 calls -F build : 0.217u 0.017s 0.034w 14 calls -Wmbej build : 0.283u 0.067s 0.050w 14 calls -C->Wmbej : 0.017u 0.000s 0.002w 14 calls -F->Wmbej : 0.133u 0.050s 0.029w 14 calls -E->Wmbej : 0.083u 0.017s 0.007w 14 calls -X->Wmbej : 0.050u 0.000s 0.009w 14 calls -Z : 0.017u 0.000s 0.007w 14 calls -T2 Build : 1.133u 0.217s 0.196w 14 calls -BT2 : 0.717u 0.133s 0.126w 14 calls -ABCD:new : 0.717u 0.133s 0.126w 14 calls -ABCD:S : 0.133u 0.067s 0.031w 14 calls -ABCD:A : 0.167u 0.017s 0.030w 14 calls -ABCD:axpy : 0.350u 0.050s 0.058w 14 calls -FT2 : 0.067u 0.000s 0.009w 14 calls -WmbejT2 : 0.050u 0.017s 0.015w 14 calls -CT2 : 0.133u 0.050s 0.022w 14 calls -cctriples : 0.967u 0.067s 0.186w 1 calls -ET_RHF : 0.383u 0.017s 0.065w 1 calls - --------------------------------------------------------------------------------------- -Total PK formation time : 0.717u 0.017s 0.195w 1 calls -HF: Form core H : 0.033u 0.000s 0.007w 1 calls -HF: Form S/X : 0.000u 0.000s 0.000w 1 calls -HF: Guess : 1.783u 0.050s 0.275w 1 calls -| SAD Guess : 1.717u 0.050s 0.264w 1 calls -HF: Form G : 0.217u 0.000s 0.038w 14 calls -| JK: D : 0.000u 0.000s 0.000w 14 calls -| JK: USO2AO : 0.000u 0.000s 0.001w 14 calls -| JK: JK : 0.217u 0.000s 0.036w 14 calls -| | PK computes JK : 0.217u 0.000s 0.036w 14 calls -| JK: AO2USO : 0.000u 0.000s 0.001w 14 calls -HF: Form F : 0.000u 0.000s 0.000w 14 calls -HF: Form D : 0.000u 0.000s 0.000w 14 calls -HF: DIIS : 0.033u 0.000s 0.009w 13 calls -| DIISManager::add_entry : 0.000u 0.000s 0.002w 13 calls -| DIISManager::extrapolate : 0.000u 0.000s 0.002w 13 calls -| | bMatrix setup : 0.000u 0.000s 0.001w 13 calls -| | bMatrix pseudoinverse : 0.000u 0.000s 0.000w 13 calls -| | New vector : 0.000u 0.000s 0.000w 13 calls -HF: Form C : 0.050u 0.000s 0.003w 13 calls -ccenergy : 11.083u 0.767s 2.198w 1 calls -| F build : 0.217u 0.017s 0.034w 14 calls -| Wmbej build : 0.283u 0.067s 0.050w 14 calls -| | C->Wmbej : 0.017u 0.000s 0.002w 14 calls -| | F->Wmbej : 0.133u 0.050s 0.029w 14 calls -| | E->Wmbej : 0.083u 0.017s 0.007w 14 calls -| | X->Wmbej : 0.050u 0.000s 0.009w 14 calls -| Z : 0.017u 0.000s 0.007w 14 calls -| T2 Build : 1.133u 0.217s 0.196w 14 calls -| | BT2 : 0.717u 0.133s 0.126w 14 calls -| | | ABCD:new : 0.717u 0.133s 0.126w 14 calls -| | | | ABCD:S : 0.133u 0.067s 0.031w 14 calls -| | | | ABCD:A : 0.167u 0.017s 0.030w 14 calls -| | | | ABCD:axpy : 0.350u 0.050s 0.058w 14 calls -| | FT2 : 0.067u 0.000s 0.009w 14 calls -| | WmbejT2 : 0.050u 0.017s 0.015w 14 calls -| | CT2 : 0.133u 0.050s 0.022w 14 calls -cctriples : 0.967u 0.067s 0.186w 1 calls -| ET_RHF : 0.383u 0.017s 0.065w 1 calls - -************************************************************************************** diff --git a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step4/Disps/7/input.dat b/Example/1_H2O/psi4/CMA_0A/manual_submission/Step4/Disps/7/input.dat deleted file mode 100644 index e357d7d7..00000000 --- a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step4/Disps/7/input.dat +++ /dev/null @@ -1,24 +0,0 @@ -# o-Benzyne preliminary computations - -memory 14 gb - -molecule { - 0 1 - units bohr - H 0.0000000000 -1.4221446061 0.9939633563 - O 0.0000000000 -0.0049723268 -0.1254971809 - H 0.0000000000 1.4271169329 0.9978774446 -} - -set { - basis cc-pvtz - reference rhf - e_convergence 10 - d_convergence 10 - r_convergence 8 - maxiter 300 - freeze_core True -} - -e, wfn = energy('ccsd(t)', return_wfn = True) -psi4.print_out('Giraffe The Energy is %.12f \n'%(e)) diff --git a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step4/Disps/7/output.dat b/Example/1_H2O/psi4/CMA_0A/manual_submission/Step4/Disps/7/output.dat deleted file mode 100644 index c92d8309..00000000 --- a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step4/Disps/7/output.dat +++ /dev/null @@ -1,523 +0,0 @@ - - ----------------------------------------------------------------------- - Psi4: An Open-Source Ab Initio Electronic Structure Package - Psi4 1.4a2.dev629 - - Git: Rev {master} 2938fc2 dirty - - - D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, - M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, - A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, - R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, - J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, - B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, - K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, - F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, - J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 - - Additional Code Authors - E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, - J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, - P. Verma, and M. H. Lechner - - Previous Authors, Complete List of Code Contributors, - and Citations for Specific Modules - https://github.com/psi4/psi4/blob/master/codemeta.json - https://github.com/psi4/psi4/graphs/contributors - http://psicode.org/psi4manual/master/introduction.html#citing-psifour - - ----------------------------------------------------------------------- - - - Psi4 started on: Monday, 24 October 2022 12:10PM - - Process ID: 4874 - Host: n051 - PSIDATADIR: /opt/psi/4/master/share/psi4 - Memory: 500.0 MiB - Threads: 4 - - ==> Input File <== - --------------------------------------------------------------------------- -# o-Benzyne preliminary computations - -memory 14 gb - -molecule { - 0 1 - units bohr - H 0.0000000000 -1.4221446061 0.9939633563 - O 0.0000000000 -0.0049723268 -0.1254971809 - H 0.0000000000 1.4271169329 0.9978774446 -} - -set { - basis cc-pvtz - reference rhf - e_convergence 10 - d_convergence 10 - r_convergence 8 - maxiter 300 - freeze_core True -} - -e, wfn = energy('ccsd(t)', return_wfn = True) -psi4.print_out('Giraffe The Energy is %.12f \n'%(e)) --------------------------------------------------------------------------- - - Memory set to 13.039 GiB by Python driver. - -Scratch directory: /tmp/795444.7.gen4.q/ - -*** tstart() called on n051 -*** at Mon Oct 24 12:10:07 2022 - - => Loading Basis Set <= - - Name: CC-PVTZ - Role: ORBITAL - Keyword: BASIS - atoms 1, 3 entry H line 23 file /opt/psi/4/master/share/psi4/basis/cc-pvtz.gbs - atoms 2 entry O line 262 file /opt/psi/4/master/share/psi4/basis/cc-pvtz.gbs - - - --------------------------------------------------------- - SCF - by Justin Turney, Rob Parrish, Andy Simmonett - and Daniel G. A. Smith - RHF Reference - 4 Threads, 13351 MiB Core - --------------------------------------------------------- - - ==> Geometry <== - - Molecular point group: cs - Full point group: Cs - - Geometry (in Bohr), charge = 0, multiplicity = 1: - - Center X Y Z Mass - ------------ ----------------- ----------------- ----------------- ----------------- - H 1.418006995286 -0.993957230680 0.000000000000 1.007825032230 - O 0.000834715986 0.125503306520 0.000000000000 15.994914619570 - H -1.431254543714 -0.997871318980 0.000000000000 1.007825032230 - - Running in cs symmetry. - - Rotational constants: A = 26.74439 B = 14.71429 C = 9.49198 [cm^-1] - Rotational constants: A = 801776.73281 B = 441123.42707 C = 284562.27744 [MHz] - Nuclear repulsion = 9.175997752648408 - - Charge = 0 - Multiplicity = 1 - Electrons = 10 - Nalpha = 5 - Nbeta = 5 - - ==> Algorithm <== - - SCF Algorithm Type is PK. - DIIS enabled. - MOM disabled. - Fractional occupation disabled. - Guess Type is SAD. - Energy threshold = 1.00e-10 - Density threshold = 1.00e-10 - Integral threshold = 0.00e+00 - - ==> Primary Basis <== - - Basis Set: CC-PVTZ - Blend: CC-PVTZ - Number of shells: 22 - Number of basis function: 58 - Number of Cartesian functions: 65 - Spherical Harmonics?: true - Max angular momentum: 3 - - ==> Integral Setup <== - - Using in-core PK algorithm. - Calculation information: - Number of atoms: 3 - Number of AO shells: 22 - Number of primitives: 42 - Number of atomic orbitals: 65 - Number of basis functions: 58 - - Integral cutoff 1.00e-12 - Number of threads: 4 - - Performing in-core PK - Using 2929232 doubles for integral storage. - We computed 43467 shell quartets total. - Whereas there are 32131 unique shell quartets. - 35.28 percent of shell quartets recomputed by reordering. - - ==> DiskJK: Disk-Based J/K Matrices <== - - J tasked: Yes - K tasked: Yes - wK tasked: No - Memory [MiB]: 10013 - Schwarz Cutoff: 1E-12 - - OpenMP threads: 4 - - Minimum eigenvalue in the overlap matrix is 2.5222793320E-03. - Reciprocal condition number of the overlap matrix is 4.9300249913E-04. - Using symmetric orthogonalization. - - ==> Pre-Iterations <== - - SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). - - ------------------------- - Irrep Nso Nmo - ------------------------- - A' 40 40 - A" 18 18 - ------------------------- - Total 58 58 - ------------------------- - - ==> Iterations <== - - Total Energy Delta E RMS |[F,P]| - - @RHF iter SAD: -75.49982990582788 -7.54998e+01 0.00000e+00 - @RHF iter 1: -75.97834956928196 -4.78520e-01 1.02943e-02 DIIS - @RHF iter 2: -76.03093590714516 -5.25863e-02 6.65787e-03 DIIS - @RHF iter 3: -76.05650222755102 -2.55663e-02 4.97220e-04 DIIS - @RHF iter 4: -76.05689212342318 -3.89896e-04 1.21735e-04 DIIS - @RHF iter 5: -76.05691687698821 -2.47536e-05 2.52303e-05 DIIS - @RHF iter 6: -76.05691843885455 -1.56187e-06 4.87434e-06 DIIS - @RHF iter 7: -76.05691849824704 -5.93925e-08 7.73255e-07 DIIS - @RHF iter 8: -76.05691849946763 -1.22058e-09 1.18036e-07 DIIS - @RHF iter 9: -76.05691849949677 -2.91465e-11 3.30063e-08 DIIS - @RHF iter 10: -76.05691849949922 -2.44427e-12 4.32460e-09 DIIS - @RHF iter 11: -76.05691849949940 -1.84741e-13 6.29488e-10 DIIS - @RHF iter 12: -76.05691849949937 2.84217e-14 1.24971e-10 DIIS - @RHF iter 13: -76.05691849949936 1.42109e-14 2.20303e-11 DIIS - Energy and wave function converged. - - - ==> Post-Iterations <== - - Orbital Energies [Eh] - --------------------- - - Doubly Occupied: - - 1Ap -20.555582 2Ap -1.345254 3Ap -0.706810 - 4Ap -0.579150 1App -0.504609 - - Virtual: - - 5Ap 0.141858 6Ap 0.204047 7Ap 0.541684 - 8Ap 0.604408 9Ap 0.667983 2App 0.787191 - 10Ap 0.795795 11Ap 0.805775 3App 0.862663 - 4App 0.951103 12Ap 1.134401 13Ap 1.198550 - 14Ap 1.522148 15Ap 1.565635 5App 2.040152 - 16Ap 2.054906 6App 2.063289 17Ap 2.172471 - 18Ap 2.233642 19Ap 2.584353 20Ap 2.964785 - 7App 3.346991 21Ap 3.485406 8App 3.588102 - 22Ap 3.659063 9App 3.797567 23Ap 3.876020 - 24Ap 3.887132 10App 3.963392 11App 4.016808 - 25Ap 4.072523 26Ap 4.191261 12App 4.305846 - 27Ap 4.374883 28Ap 4.594173 13App 4.682107 - 29Ap 4.861363 30Ap 5.157623 31Ap 5.250128 - 32Ap 5.523857 14App 6.051665 33Ap 6.574661 - 15App 6.910012 16App 6.940886 17App 7.004761 - 34Ap 7.012527 35Ap 7.042028 36Ap 7.176123 - 18App 7.235497 37Ap 7.448982 38Ap 7.793290 - 39Ap 8.286717 40Ap 12.837042 - - Final Occupation by Irrep: - Ap App - DOCC [ 4, 1 ] - - @RHF Final Energy: -76.05691849949936 - - => Energetics <= - - Nuclear Repulsion Energy = 9.1759977526484082 - One-Electron Energy = -123.0830212550144154 - Two-Electron Energy = 37.8501050028666413 - Total Energy = -76.0569184994993606 - -Computation Completed - - -Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] - -Properties computed using the SCF density matrix - - Nuclear Dipole Moment: [e a0] - X: -0.0066 Y: -0.9878 Z: 0.0000 - - Electronic Dipole Moment: [e a0] - X: 0.0029 Y: 0.1846 Z: 0.0000 - - Dipole Moment: [e a0] - X: -0.0036 Y: -0.8032 Z: 0.0000 Total: 0.8032 - - Dipole Moment: [D] - X: -0.0092 Y: -2.0416 Z: 0.0000 Total: 2.0416 - - -*** tstop() called on n051 at Mon Oct 24 12:10:08 2022 -Module time: - user time = 2.11 seconds = 0.04 minutes - system time = 0.07 seconds = 0.00 minutes - total time = 1 seconds = 0.02 minutes -Total time: - user time = 2.11 seconds = 0.04 minutes - system time = 0.07 seconds = 0.00 minutes - total time = 1 seconds = 0.02 minutes - MINTS: Wrapper to libmints. - by Justin Turney - - Calculation information: - Number of threads: 4 - Number of atoms: 3 - Number of AO shells: 22 - Number of SO shells: 22 - Number of primitives: 42 - Number of atomic orbitals: 65 - Number of basis functions: 58 - - Number of irreps: 2 - Integral cutoff 0.00e+00 - Number of functions per irrep: [ 40 18 ] - - OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals - stored in file 35. - - Computing two-electron integrals...done - Computed 711527 non-zero two-electron integrals. - Stored in file 33. - - -*** tstart() called on n051 -*** at Mon Oct 24 12:10:08 2022 - - - Wfn Parameters: - -------------------- - Wavefunction = CCSD_T - Number of irreps = 2 - Number of MOs = 58 - Number of active MOs = 57 - AO-Basis = NONE - Semicanonical = false - Reference = RHF - Print Level = 1 - - IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR - ----- ----- ------ ------ ------ ------ ------ - Ap 40 1 3 0 36 0 - App 18 0 1 0 17 0 - Transforming integrals... - IWL integrals will be deleted. - (OO|OO)... - Presorting SO-basis two-electron integrals. - Sorting File: SO Ints (nn|nn) nbuckets = 1 - Transforming the one-electron integrals and constructing Fock matrices - Starting first half-transformation. - Sorting half-transformed integrals. - First half integral transformation complete. - Starting second half-transformation. - Two-electron integral transformation complete. - (OO|OV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (OO|VV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (OV|OO)... - Starting first half-transformation. - Sorting half-transformed integrals. - First half integral transformation complete. - Starting second half-transformation. - Two-electron integral transformation complete. - (OV|OV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (OV|VV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (VV|OO)... - Starting first half-transformation. - Sorting half-transformed integrals. - First half integral transformation complete. - Starting second half-transformation. - Two-electron integral transformation complete. - (VV|OV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (VV|VV)... - Starting second half-transformation. - Two-electron integral transformation complete. - Frozen core energy = -61.31169827078101 - - Size of irrep 0 of integrals: 2.512 (MW) / 20.098 (MB) - Size of irrep 1 of integrals: 1.498 (MW) / 11.985 (MB) - Total: 4.010 (MW) / 32.083 (MB) - - Size of irrep 0 of integrals: 0.198 (MW) / 1.585 (MB) - Size of irrep 1 of integrals: 0.106 (MW) / 0.852 (MB) - Total: 0.305 (MW) / 2.437 (MB) - - Size of irrep 0 of tijab amplitudes: 0.016 (MW) / 0.127 (MB) - Size of irrep 1 of tijab amplitudes: 0.007 (MW) / 0.059 (MB) - Total: 0.023 (MW) / 0.186 (MB) - - Nuclear Rep. energy = 9.17599775264841 - SCF energy = -76.05691849949936 - One-electron energy = -41.57078924436881 - Two-electron energy = 17.64957126300221 - Reference energy = -76.05691849949920 - -*** tstop() called on n051 at Mon Oct 24 12:10:10 2022 -Module time: - user time = 2.09 seconds = 0.03 minutes - system time = 0.18 seconds = 0.00 minutes - total time = 2 seconds = 0.03 minutes -Total time: - user time = 4.83 seconds = 0.08 minutes - system time = 0.27 seconds = 0.00 minutes - total time = 3 seconds = 0.05 minutes - ************************** - * * - * CCENERGY * - * * - ************************** - - Nuclear Rep. energy (wfn) = 9.175997752648408 - SCF energy (wfn) = -76.056918499499361 - Reference energy (file100) = -76.056918499499204 - - Input parameters: - ----------------- - Wave function = CCSD_T - Reference wfn = RHF - Brueckner = No - Memory (Mbytes) = 14000.0 - Maxiter = 300 - R_Convergence = 1.0e-08 - E_Convergence = 1.0e-10 - Restart = Yes - DIIS = Yes - AO Basis = NONE - ABCD = NEW - Cache Level = 2 - Cache Type = LOW - Print Level = 1 - Num. of threads = 4 - # Amps to Print = 10 - Print MP2 Amps? = No - Analyze T2 Amps = No - Print Pair Ener = No - Local CC = No - SCS-MP2 = False - SCSN-MP2 = False - SCS-CCSD = False - -MP2 correlation energy -0.2617109429676905 - Solving CC Amplitude Equations - ------------------------------ - Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag - ---- --------------------- --------- ---------- ---------- ---------- -------- - 0 -0.261710942967691 0.000e+00 0.000000 0.000000 0.000000 0.116250 - 1 -0.262027923795534 2.912e-02 0.005707 0.009298 0.009298 0.119915 - 2 -0.266874600546012 1.004e-02 0.005905 0.009457 0.009457 0.124607 - 3 -0.267584789293016 3.226e-03 0.006493 0.010595 0.010595 0.126264 - 4 -0.267577063850162 6.558e-04 0.006531 0.010687 0.010687 0.126474 - 5 -0.267598982076463 2.070e-04 0.006552 0.010777 0.010777 0.126523 - 6 -0.267599525070651 6.176e-05 0.006557 0.010814 0.010814 0.126520 - 7 -0.267599610135086 1.982e-05 0.006560 0.010829 0.010829 0.126518 - 8 -0.267599299280181 5.099e-06 0.006561 0.010834 0.010834 0.126518 - 9 -0.267599210240584 1.048e-06 0.006561 0.010835 0.010835 0.126518 - 10 -0.267599223171914 2.348e-07 0.006561 0.010835 0.010835 0.126518 - 11 -0.267599221867296 4.564e-08 0.006561 0.010835 0.010835 0.126518 - 12 -0.267599223493860 1.012e-08 0.006561 0.010835 0.010835 0.126518 - 13 -0.267599223532883 2.445e-09 0.006561 0.010835 0.010835 0.126518 - 14 -0.267599223541691 6.143e-10 0.006561 0.010835 0.010835 0.126518 - - Iterations converged. - - - Largest TIA Amplitudes: - 3 36 -0.0075234373 - 2 0 0.0058490537 - 1 9 -0.0057827998 - 3 38 -0.0049345890 - 2 5 -0.0045597284 - 2 10 -0.0041449782 - 0 4 -0.0040238015 - 2 4 0.0038567697 - 1 20 -0.0038464915 - 2 21 -0.0037828832 - - Largest TIjAb Amplitudes: - 3 3 36 36 -0.0476501616 - 2 2 4 4 -0.0295838136 - 1 1 2 2 -0.0270765482 - 2 3 4 36 0.0259190148 - 3 2 36 4 0.0259190148 - 1 1 3 3 -0.0253231278 - 1 1 6 6 -0.0226684505 - 1 3 6 36 0.0222583093 - 3 1 36 6 0.0222583093 - 2 2 2 2 -0.0221710989 - - SCF energy (wfn) = -76.056918499499361 - Reference energy (file100) = -76.056918499499204 - - Opposite-spin MP2 correlation energy = -0.198148425144058 - Same-spin MP2 correlation energy = -0.063562517823632 - Singles MP2 correlation energy = -0.000000000000000 - MP2 correlation energy = -0.261710942967691 - * MP2 total energy = -76.318629442466900 - - Opposite-spin CCSD correlation energy = -0.210925571702124 - Same-spin CCSD correlation energy = -0.056673651839567 - Singles CCSD correlation energy = 0.000000000000000 - CCSD correlation energy = -0.267599223541691 - * CCSD total energy = -76.324517723040898 - - ************************** - * * - * CCTRIPLES * - * * - ************************** - - - Wave function = CCSD_T - Reference wfn = RHF - - Nuclear Rep. energy (wfn) = 9.175997752648408 - SCF energy (wfn) = -76.056918499499361 - Reference energy (file100) = -76.056918499499204 - CCSD energy (file100) = -0.267599223541691 - Total CCSD energy (file100) = -76.324517723040898 - - Number of ijk index combinations: 20 - Memory available in words : 1750000000 - ~Words needed per explicit thread: 186624 - Number of threads for explicit ijk threading: 4 - - MKL num_threads set to 1 for explicit threading. - - (T) energy = -0.007671250899575 - * CCSD(T) total energy = -76.332188973940475 - -Giraffe The Energy is -76.332188973940 - - Psi4 stopped on: Monday, 24 October 2022 12:10PM - Psi4 wall time for execution: 0:00:05.58 - -*** Psi4 exiting successfully. Buy a developer a beer! diff --git a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step4/Disps/7/timer.dat b/Example/1_H2O/psi4/CMA_0A/manual_submission/Step4/Disps/7/timer.dat deleted file mode 100644 index ce6a58ee..00000000 --- a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step4/Disps/7/timer.dat +++ /dev/null @@ -1,92 +0,0 @@ - -Host: n051 - -Timers On : Mon Oct 24 12:10:06 2022 -Timers Off: Mon Oct 24 12:10:13 2022 - -Wall Time: 6.65 seconds - - Time (seconds) -Module User System Wall Calls -Total PK formation time : 0.733u 0.017s 0.195w 1 calls -HF: Form core H : 0.050u 0.000s 0.008w 1 calls -HF: Form S/X : 0.000u 0.000s 0.000w 1 calls -HF: Guess : 1.767u 0.067s 0.276w 1 calls -SAD Guess : 1.700u 0.067s 0.266w 1 calls -HF: Form G : 0.233u 0.017s 0.038w 14 calls -JK: D : 0.000u 0.000s 0.000w 14 calls -JK: USO2AO : 0.000u 0.000s 0.001w 14 calls -JK: JK : 0.233u 0.017s 0.036w 14 calls -PK computes JK : 0.233u 0.017s 0.036w 14 calls -JK: AO2USO : 0.000u 0.000s 0.001w 14 calls -HF: Form F : 0.000u 0.000s 0.000w 14 calls -HF: Form D : 0.000u 0.000s 0.000w 14 calls -HF: DIIS : 0.050u 0.000s 0.009w 13 calls -DIISManager::add_entry : 0.033u 0.000s 0.002w 13 calls -DIISManager::extrapolate : 0.000u 0.000s 0.002w 13 calls -bMatrix setup : 0.000u 0.000s 0.001w 13 calls -bMatrix pseudoinverse : 0.000u 0.000s 0.001w 13 calls -New vector : 0.000u 0.000s 0.000w 13 calls -HF: Form C : 0.017u 0.000s 0.003w 13 calls -ccenergy : 13.183u 0.817s 2.751w 1 calls -F build : 0.100u 0.017s 0.023w 14 calls -Wmbej build : 0.217u 0.033s 0.038w 14 calls -C->Wmbej : 0.017u 0.000s 0.002w 14 calls -F->Wmbej : 0.083u 0.033s 0.021w 14 calls -E->Wmbej : 0.017u 0.000s 0.006w 14 calls -X->Wmbej : 0.050u 0.000s 0.008w 14 calls -Z : 0.033u 0.033s 0.007w 14 calls -T2 Build : 0.900u 0.167s 0.157w 14 calls -BT2 : 0.633u 0.067s 0.102w 14 calls -ABCD:new : 0.633u 0.067s 0.102w 14 calls -ABCD:S : 0.183u 0.017s 0.030w 14 calls -ABCD:A : 0.183u 0.033s 0.028w 14 calls -ABCD:axpy : 0.233u 0.017s 0.039w 14 calls -FT2 : 0.033u 0.017s 0.008w 14 calls -WmbejT2 : 0.117u 0.017s 0.013w 14 calls -CT2 : 0.083u 0.033s 0.017w 14 calls -cctriples : 1.067u 0.067s 0.208w 1 calls -ET_RHF : 0.283u 0.017s 0.045w 1 calls - --------------------------------------------------------------------------------------- -Total PK formation time : 0.733u 0.017s 0.195w 1 calls -HF: Form core H : 0.050u 0.000s 0.008w 1 calls -HF: Form S/X : 0.000u 0.000s 0.000w 1 calls -HF: Guess : 1.767u 0.067s 0.276w 1 calls -| SAD Guess : 1.700u 0.067s 0.266w 1 calls -HF: Form G : 0.233u 0.017s 0.038w 14 calls -| JK: D : 0.000u 0.000s 0.000w 14 calls -| JK: USO2AO : 0.000u 0.000s 0.001w 14 calls -| JK: JK : 0.233u 0.017s 0.036w 14 calls -| | PK computes JK : 0.233u 0.017s 0.036w 14 calls -| JK: AO2USO : 0.000u 0.000s 0.001w 14 calls -HF: Form F : 0.000u 0.000s 0.000w 14 calls -HF: Form D : 0.000u 0.000s 0.000w 14 calls -HF: DIIS : 0.050u 0.000s 0.009w 13 calls -| DIISManager::add_entry : 0.033u 0.000s 0.002w 13 calls -| DIISManager::extrapolate : 0.000u 0.000s 0.002w 13 calls -| | bMatrix setup : 0.000u 0.000s 0.001w 13 calls -| | bMatrix pseudoinverse : 0.000u 0.000s 0.001w 13 calls -| | New vector : 0.000u 0.000s 0.000w 13 calls -HF: Form C : 0.017u 0.000s 0.003w 13 calls -ccenergy : 13.183u 0.817s 2.751w 1 calls -| F build : 0.100u 0.017s 0.023w 14 calls -| Wmbej build : 0.217u 0.033s 0.038w 14 calls -| | C->Wmbej : 0.017u 0.000s 0.002w 14 calls -| | F->Wmbej : 0.083u 0.033s 0.021w 14 calls -| | E->Wmbej : 0.017u 0.000s 0.006w 14 calls -| | X->Wmbej : 0.050u 0.000s 0.008w 14 calls -| Z : 0.033u 0.033s 0.007w 14 calls -| T2 Build : 0.900u 0.167s 0.157w 14 calls -| | BT2 : 0.633u 0.067s 0.102w 14 calls -| | | ABCD:new : 0.633u 0.067s 0.102w 14 calls -| | | | ABCD:S : 0.183u 0.017s 0.030w 14 calls -| | | | ABCD:A : 0.183u 0.033s 0.028w 14 calls -| | | | ABCD:axpy : 0.233u 0.017s 0.039w 14 calls -| | FT2 : 0.033u 0.017s 0.008w 14 calls -| | WmbejT2 : 0.117u 0.017s 0.013w 14 calls -| | CT2 : 0.083u 0.033s 0.017w 14 calls -cctriples : 1.067u 0.067s 0.208w 1 calls -| ET_RHF : 0.283u 0.017s 0.045w 1 calls - -************************************************************************************** diff --git a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step4/DispsInit/1/input.dat b/Example/1_H2O/psi4/CMA_0A/manual_submission/Step4/DispsInit/1/input.dat deleted file mode 100644 index 805a39ca..00000000 --- a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step4/DispsInit/1/input.dat +++ /dev/null @@ -1,24 +0,0 @@ -# o-Benzyne preliminary computations - -memory 14 gb - -molecule { - 0 1 - units bohr - H -0.0000000000 -1.4246254000 0.9959240800 - O 0.0000000000 0.0000000000 -0.1255045400 - H -0.0000000000 1.4246254000 0.9959240800 -} - -set { - basis 6-31g* - reference rhf - e_convergence 10 - d_convergence 10 - r_convergence 8 - maxiter 300 - freeze_core True -} - -e, wfn = energy('b3lyp', return_wfn = True) -psi4.print_out('Giraffe The Energy is %.12f \n'%(e)) diff --git a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step4/DispsInit/1/output.dat b/Example/1_H2O/psi4/CMA_0A/manual_submission/Step4/DispsInit/1/output.dat deleted file mode 100644 index f725e47d..00000000 --- a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step4/DispsInit/1/output.dat +++ /dev/null @@ -1,326 +0,0 @@ - - ----------------------------------------------------------------------- - Psi4: An Open-Source Ab Initio Electronic Structure Package - Psi4 1.4a2.dev629 - - Git: Rev {master} 2938fc2 dirty - - - D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, - M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, - A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, - R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, - J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, - B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, - K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, - F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, - J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 - - Additional Code Authors - E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, - J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, - P. Verma, and M. H. Lechner - - Previous Authors, Complete List of Code Contributors, - and Citations for Specific Modules - https://github.com/psi4/psi4/blob/master/codemeta.json - https://github.com/psi4/psi4/graphs/contributors - http://psicode.org/psi4manual/master/introduction.html#citing-psifour - - ----------------------------------------------------------------------- - - - Psi4 started on: Saturday, 22 October 2022 01:50AM - - Process ID: 21132 - Host: n091 - PSIDATADIR: /opt/psi/4/master/share/psi4 - Memory: 500.0 MiB - Threads: 4 - - ==> Input File <== - --------------------------------------------------------------------------- -# o-Benzyne preliminary computations - -memory 14 gb - -molecule { - 0 1 - units bohr - H -0.0000000000 -1.4246254000 0.9959240800 - O 0.0000000000 0.0000000000 -0.1255045400 - H -0.0000000000 1.4246254000 0.9959240800 -} - -set { - basis 6-31g* - reference rhf - e_convergence 10 - d_convergence 10 - r_convergence 8 - maxiter 300 - freeze_core True -} - -e, wfn = energy('b3lyp', return_wfn = True) -psi4.print_out('Giraffe The Energy is %.12f \n'%(e)) --------------------------------------------------------------------------- - - Memory set to 13.039 GiB by Python driver. - -Scratch directory: /tmp/794765.1.gen6.q/ - -*** tstart() called on n091 -*** at Sat Oct 22 01:50:46 2022 - - => Loading Basis Set <= - - Name: 6-31G* - Role: ORBITAL - Keyword: BASIS - atoms 1, 3 entry H line 44 file /opt/psi/4/master/share/psi4/basis/6-31gs.gbs - atoms 2 entry O line 145 file /opt/psi/4/master/share/psi4/basis/6-31gs.gbs - - - --------------------------------------------------------- - SCF - by Justin Turney, Rob Parrish, Andy Simmonett - and Daniel G. A. Smith - RKS Reference - 4 Threads, 13351 MiB Core - --------------------------------------------------------- - - ==> Geometry <== - - Molecular point group: c2v - Full point group: C2v - - Geometry (in Bohr), charge = 0, multiplicity = 1: - - Center X Y Z Mass - ------------ ----------------- ----------------- ----------------- ----------------- - H 0.000000000000 -1.424625400000 0.995924078091 1.007825032230 - O 0.000000000000 0.000000000000 -0.125504541909 15.994914619570 - H -0.000000000000 1.424625400000 0.995924078091 1.007825032230 - - Running in c2v symmetry. - - Rotational constants: A = 26.74122 B = 14.71559 C = 9.49212 [cm^-1] - Rotational constants: A = 801681.62459 B = 441162.33894 C = 284566.48700 [MHz] - Nuclear repulsion = 9.175865170715298 - - Charge = 0 - Multiplicity = 1 - Electrons = 10 - Nalpha = 5 - Nbeta = 5 - - ==> Algorithm <== - - SCF Algorithm Type is DF. - DIIS enabled. - MOM disabled. - Fractional occupation disabled. - Guess Type is SAD. - Energy threshold = 1.00e-10 - Density threshold = 1.00e-10 - Integral threshold = 0.00e+00 - - ==> Primary Basis <== - - Basis Set: 6-31G* - Blend: 6-31G* - Number of shells: 10 - Number of basis function: 19 - Number of Cartesian functions: 19 - Spherical Harmonics?: false - Max angular momentum: 2 - - ==> DFT Potential <== - - => Composite Functional: B3LYP <= - - B3LYP Hyb-GGA Exchange-Correlation Functional - - P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) - - Deriv = 1 - GGA = TRUE - Meta = FALSE - - Exchange Hybrid = TRUE - MP2 Hybrid = FALSE - - => Exchange Functionals <= - - 0.0800 Slater exchange - 0.7200 Becke 88 - - => Exact (HF) Exchange <= - - 0.2000 HF - - => Correlation Functionals <= - - 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) - 0.8100 Lee, Yang & Parr - - => Molecular Quadrature <= - - Radial Scheme = TREUTLER - Pruning Scheme = NONE - Nuclear Scheme = TREUTLER - - BS radius alpha = 1 - Pruning alpha = 1 - Radial Points = 75 - Spherical Points = 302 - Total Points = 65910 - Total Blocks = 549 - Max Points = 254 - Max Functions = 19 - Weights Tolerance = 1.00E-15 - - => Loading Basis Set <= - - Name: (6-31G* AUX) - Role: JKFIT - Keyword: DF_BASIS_SCF - atoms 1, 3 entry H line 51 file /opt/psi/4/master/share/psi4/basis/cc-pvdz-jkfit.gbs - atoms 2 entry O line 221 file /opt/psi/4/master/share/psi4/basis/cc-pvdz-jkfit.gbs - - ==> Integral Setup <== - - DFHelper Memory: AOs need 0.001 GiB; user supplied 9.743 GiB. Using in-core AOs. - - ==> MemDFJK: Density-Fitted J/K Matrices <== - - J tasked: Yes - K tasked: Yes - wK tasked: No - OpenMP threads: 4 - Memory [MiB]: 9976 - Algorithm: Core - Schwarz Cutoff: 1E-12 - Mask sparsity (%): 0.0000 - Fitting Condition: 1E-10 - - => Auxiliary Basis Set <= - - Basis Set: (6-31G* AUX) - Blend: CC-PVDZ-JKFIT - Number of shells: 42 - Number of basis function: 131 - Number of Cartesian functions: 131 - Spherical Harmonics?: false - Max angular momentum: 3 - - Cached 100.0% of DFT collocation blocks in 0.036 [GiB]. - - Minimum eigenvalue in the overlap matrix is 2.1569357014E-02. - Reciprocal condition number of the overlap matrix is 5.0493692337E-03. - Using symmetric orthogonalization. - - ==> Pre-Iterations <== - - SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). - - ------------------------- - Irrep Nso Nmo - ------------------------- - A1 10 10 - A2 1 1 - B1 3 3 - B2 5 5 - ------------------------- - Total 19 19 - ------------------------- - - ==> Iterations <== - - Total Energy Delta E RMS |[F,P]| - - @DF-RKS iter SAD: -76.11466033915494 -7.61147e+01 0.00000e+00 - @DF-RKS iter 1: -76.26235612717130 -1.47696e-01 5.44025e-02 DIIS - @DF-RKS iter 2: -76.11239392446508 1.49962e-01 7.69730e-02 DIIS - @DF-RKS iter 3: -76.40874716838179 -2.96353e-01 8.28568e-04 DIIS - @DF-RKS iter 4: -76.40879099479490 -4.38264e-05 2.22937e-04 DIIS - @DF-RKS iter 5: -76.40879326192646 -2.26713e-06 4.13642e-05 DIIS - @DF-RKS iter 6: -76.40879334691736 -8.49909e-08 1.33024e-06 DIIS - @DF-RKS iter 7: -76.40879334702177 -1.04407e-10 6.08378e-08 DIIS - @DF-RKS iter 8: -76.40879334702207 -2.98428e-13 8.16243e-09 DIIS - @DF-RKS iter 9: -76.40879334702207 0.00000e+00 4.57241e-10 DIIS - @DF-RKS iter 10: -76.40879334702205 1.42109e-14 1.09040e-11 DIIS - Energy and wave function converged. - - - ==> Post-Iterations <== - - Orbital Energies [Eh] - --------------------- - - Doubly Occupied: - - 1A1 -19.136601 2A1 -1.002007 1B2 -0.520518 - 3A1 -0.372989 1B1 -0.291892 - - Virtual: - - 4A1 0.065137 2B2 0.151431 3B2 0.776325 - 5A1 0.869867 2B1 0.890685 6A1 0.896813 - 4B2 1.068038 7A1 1.195176 8A1 1.726958 - 1A2 1.744509 3B1 1.778436 9A1 2.291770 - 5B2 2.592962 10A1 3.556519 - - Final Occupation by Irrep: - A1 A2 B1 B2 - DOCC [ 3, 0, 1, 1 ] - - @DF-RKS Final Energy: -76.40879334702205 - - => Energetics <= - - Nuclear Repulsion Energy = 9.1758651707152978 - One-Electron Energy = -123.0925149252534112 - Two-Electron Energy = 45.0700295864612457 - DFT Exchange-Correlation Energy = -7.5621731789451907 - Empirical Dispersion Energy = 0.0000000000000000 - VV10 Nonlocal Energy = 0.0000000000000000 - Total Energy = -76.4087933470220548 - -Computation Completed - - -Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] - -Properties computed using the SCF density matrix - - Nuclear Dipole Moment: [e a0] - X: 0.0000 Y: 0.0000 Z: 0.9878 - - Electronic Dipole Moment: [e a0] - X: 0.0000 Y: 0.0000 Z: -0.1642 - - Dipole Moment: [e a0] - X: 0.0000 Y: 0.0000 Z: 0.8236 Total: 0.8236 - - Dipole Moment: [D] - X: 0.0000 Y: 0.0000 Z: 2.0934 Total: 2.0934 - - -*** tstop() called on n091 at Sat Oct 22 01:50:47 2022 -Module time: - user time = 3.02 seconds = 0.05 minutes - system time = 0.05 seconds = 0.00 minutes - total time = 1 seconds = 0.02 minutes -Total time: - user time = 3.02 seconds = 0.05 minutes - system time = 0.05 seconds = 0.00 minutes - total time = 1 seconds = 0.02 minutes -Giraffe The Energy is -76.408793347022 - - Psi4 stopped on: Saturday, 22 October 2022 01:50AM - Psi4 wall time for execution: 0:00:01.38 - -*** Psi4 exiting successfully. Buy a developer a beer! diff --git a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step4/DispsInit/1/timer.dat b/Example/1_H2O/psi4/CMA_0A/manual_submission/Step4/DispsInit/1/timer.dat deleted file mode 100644 index ca0a453a..00000000 --- a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step4/DispsInit/1/timer.dat +++ /dev/null @@ -1,76 +0,0 @@ - -Host: n091 - -Timers On : Sat Oct 22 01:50:41 2022 -Timers Off: Sat Oct 22 01:50:47 2022 - -Wall Time: 6.55 seconds - - Time (seconds) -Module User System Wall Calls -V: Grid : 0.117u 0.000s 0.017w 1 calls -DFH: sparsity prep : 0.017u 0.000s 0.177w 1 calls -DFH: initialize() : 0.233u 0.033s 0.080w 1 calls -DFH: AO Construction : 0.017u 0.000s 0.001w 1 calls -DFH: AO-Met. Contraction : 0.000u 0.000s 0.000w 1 calls -HF: Form core H : 0.100u 0.000s 0.019w 1 calls -HF: Form S/X : 0.000u 0.000s 0.000w 1 calls -HF: Guess : 1.117u 0.000s 0.170w 1 calls -SAD Guess : 1.050u 0.000s 0.160w 1 calls -HF: Form G : 1.833u 0.017s 0.281w 11 calls -RV: Form V : 1.767u 0.017s 0.270w 11 calls -Properties : 0.098p 6039 calls -Functional : 0.866p 6039 calls -V_xc : 0.106p 6039 calls -JK: D : 0.000u 0.000s 0.000w 11 calls -JK: USO2AO : 0.000u 0.000s 0.000w 11 calls -JK: JK : 0.000u 0.000s 0.001w 11 calls -DFH: compute_JK() : 0.000u 0.000s 0.001w 11 calls -DFH: Grabbing AOs : 0.000u 0.000s 0.000w 11 calls -DFH: compute_J : 0.000u 0.000s 0.000w 11 calls -DFH: compute_K : 0.000u 0.000s 0.000w 11 calls -JK: AO2USO : 0.000u 0.000s 0.000w 11 calls -HF: Form F : 0.000u 0.000s 0.000w 11 calls -HF: Form D : 0.000u 0.000s 0.000w 11 calls -HF: DIIS : 0.033u 0.000s 0.006w 10 calls -DIISManager::add_entry : 0.000u 0.000s 0.001w 10 calls -DIISManager::extrapolate : 0.000u 0.000s 0.001w 10 calls -bMatrix setup : 0.000u 0.000s 0.000w 10 calls -bMatrix pseudoinverse : 0.000u 0.000s 0.000w 10 calls -New vector : 0.000u 0.000s 0.000w 10 calls -HF: Form C : 0.000u 0.000s 0.000w 10 calls - --------------------------------------------------------------------------------------- -V: Grid : 0.117u 0.000s 0.017w 1 calls -DFH: sparsity prep : 0.017u 0.000s 0.177w 1 calls -DFH: initialize() : 0.233u 0.033s 0.080w 1 calls -| DFH: AO Construction : 0.017u 0.000s 0.001w 1 calls -| DFH: AO-Met. Contraction : 0.000u 0.000s 0.000w 1 calls -HF: Form core H : 0.100u 0.000s 0.019w 1 calls -HF: Form S/X : 0.000u 0.000s 0.000w 1 calls -HF: Guess : 1.117u 0.000s 0.170w 1 calls -| SAD Guess : 1.050u 0.000s 0.160w 1 calls -HF: Form G : 1.833u 0.017s 0.281w 11 calls -| RV: Form V : 1.767u 0.017s 0.270w 11 calls -| | Properties : 0.098p 6039 calls -| | Functional : 0.866p 6039 calls -| | V_xc : 0.106p 6039 calls -| JK: D : 0.000u 0.000s 0.000w 11 calls -| JK: USO2AO : 0.000u 0.000s 0.000w 11 calls -| JK: JK : 0.000u 0.000s 0.001w 11 calls -| | DFH: compute_JK() : 0.000u 0.000s 0.001w 11 calls -| | | DFH: Grabbing AOs : 0.000u 0.000s 0.000w 11 calls -| | | DFH: compute_J : 0.000u 0.000s 0.000w 11 calls -| | | DFH: compute_K : 0.000u 0.000s 0.000w 11 calls -| JK: AO2USO : 0.000u 0.000s 0.000w 11 calls -HF: Form F : 0.000u 0.000s 0.000w 11 calls -HF: Form D : 0.000u 0.000s 0.000w 11 calls -HF: DIIS : 0.033u 0.000s 0.006w 10 calls -| DIISManager::add_entry : 0.000u 0.000s 0.001w 10 calls -| DIISManager::extrapolate : 0.000u 0.000s 0.001w 10 calls -| | bMatrix setup : 0.000u 0.000s 0.000w 10 calls -| | bMatrix pseudoinverse : 0.000u 0.000s 0.000w 10 calls -| | New vector : 0.000u 0.000s 0.000w 10 calls -HF: Form C : 0.000u 0.000s 0.000w 10 calls - -************************************************************************************** diff --git a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step4/DispsInit/10/input.dat b/Example/1_H2O/psi4/CMA_0A/manual_submission/Step4/DispsInit/10/input.dat deleted file mode 100644 index f92cfb9e..00000000 --- a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step4/DispsInit/10/input.dat +++ /dev/null @@ -1,24 +0,0 @@ -# o-Benzyne preliminary computations - -memory 14 gb - -molecule { - 0 1 - units bohr - H 0.0000000000 -1.4349429935 0.9968712246 - O 0.0000000000 0.0049637879 -0.1234914625 - H 0.0000000000 1.4299792057 0.9929638579 -} - -set { - basis 6-31g* - reference rhf - e_convergence 10 - d_convergence 10 - r_convergence 8 - maxiter 300 - freeze_core True -} - -e, wfn = energy('b3lyp', return_wfn = True) -psi4.print_out('Giraffe The Energy is %.12f \n'%(e)) diff --git a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step4/DispsInit/10/output.dat b/Example/1_H2O/psi4/CMA_0A/manual_submission/Step4/DispsInit/10/output.dat deleted file mode 100644 index ec4ab8e0..00000000 --- a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step4/DispsInit/10/output.dat +++ /dev/null @@ -1,325 +0,0 @@ - - ----------------------------------------------------------------------- - Psi4: An Open-Source Ab Initio Electronic Structure Package - Psi4 1.4a2.dev629 - - Git: Rev {master} 2938fc2 dirty - - - D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, - M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, - A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, - R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, - J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, - B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, - K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, - F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, - J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 - - Additional Code Authors - E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, - J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, - P. Verma, and M. H. Lechner - - Previous Authors, Complete List of Code Contributors, - and Citations for Specific Modules - https://github.com/psi4/psi4/blob/master/codemeta.json - https://github.com/psi4/psi4/graphs/contributors - http://psicode.org/psi4manual/master/introduction.html#citing-psifour - - ----------------------------------------------------------------------- - - - Psi4 started on: Saturday, 22 October 2022 01:52AM - - Process ID: 27414 - Host: n082 - PSIDATADIR: /opt/psi/4/master/share/psi4 - Memory: 500.0 MiB - Threads: 4 - - ==> Input File <== - --------------------------------------------------------------------------- -# o-Benzyne preliminary computations - -memory 14 gb - -molecule { - 0 1 - units bohr - H 0.0000000000 -1.4349429935 0.9968712246 - O 0.0000000000 0.0049637879 -0.1234914625 - H 0.0000000000 1.4299792057 0.9929638579 -} - -set { - basis 6-31g* - reference rhf - e_convergence 10 - d_convergence 10 - r_convergence 8 - maxiter 300 - freeze_core True -} - -e, wfn = energy('b3lyp', return_wfn = True) -psi4.print_out('Giraffe The Energy is %.12f \n'%(e)) --------------------------------------------------------------------------- - - Memory set to 13.039 GiB by Python driver. - -Scratch directory: /tmp/794765.10.gen6.q/ - -*** tstart() called on n082 -*** at Sat Oct 22 01:52:07 2022 - - => Loading Basis Set <= - - Name: 6-31G* - Role: ORBITAL - Keyword: BASIS - atoms 1, 3 entry H line 44 file /opt/psi/4/master/share/psi4/basis/6-31gs.gbs - atoms 2 entry O line 145 file /opt/psi/4/master/share/psi4/basis/6-31gs.gbs - - - --------------------------------------------------------- - SCF - by Justin Turney, Rob Parrish, Andy Simmonett - and Daniel G. A. Smith - RKS Reference - 4 Threads, 13351 MiB Core - --------------------------------------------------------- - - ==> Geometry <== - - Molecular point group: cs - Full point group: Cs - - Geometry (in Bohr), charge = 0, multiplicity = 1: - - Center X Y Z Mass - ------------ ----------------- ----------------- ----------------- ----------------- - H 1.439073498865 -0.995196085161 0.000000000000 1.007825032230 - O -0.000833282535 0.125166601939 0.000000000000 15.994914619570 - H -1.425848700335 -0.991288718461 0.000000000000 1.007825032230 - - Running in cs symmetry. - - Rotational constants: A = 26.88839 B = 14.55391 C = 9.44280 [cm^-1] - Rotational constants: A = 806093.76746 B = 436315.19446 C = 283087.91202 [MHz] - Nuclear repulsion = 9.153168123508166 - - Charge = 0 - Multiplicity = 1 - Electrons = 10 - Nalpha = 5 - Nbeta = 5 - - ==> Algorithm <== - - SCF Algorithm Type is DF. - DIIS enabled. - MOM disabled. - Fractional occupation disabled. - Guess Type is SAD. - Energy threshold = 1.00e-10 - Density threshold = 1.00e-10 - Integral threshold = 0.00e+00 - - ==> Primary Basis <== - - Basis Set: 6-31G* - Blend: 6-31G* - Number of shells: 10 - Number of basis function: 19 - Number of Cartesian functions: 19 - Spherical Harmonics?: false - Max angular momentum: 2 - - ==> DFT Potential <== - - => Composite Functional: B3LYP <= - - B3LYP Hyb-GGA Exchange-Correlation Functional - - P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) - - Deriv = 1 - GGA = TRUE - Meta = FALSE - - Exchange Hybrid = TRUE - MP2 Hybrid = FALSE - - => Exchange Functionals <= - - 0.0800 Slater exchange - 0.7200 Becke 88 - - => Exact (HF) Exchange <= - - 0.2000 HF - - => Correlation Functionals <= - - 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) - 0.8100 Lee, Yang & Parr - - => Molecular Quadrature <= - - Radial Scheme = TREUTLER - Pruning Scheme = NONE - Nuclear Scheme = TREUTLER - - BS radius alpha = 1 - Pruning alpha = 1 - Radial Points = 75 - Spherical Points = 302 - Total Points = 65918 - Total Blocks = 559 - Max Points = 253 - Max Functions = 19 - Weights Tolerance = 1.00E-15 - - => Loading Basis Set <= - - Name: (6-31G* AUX) - Role: JKFIT - Keyword: DF_BASIS_SCF - atoms 1, 3 entry H line 51 file /opt/psi/4/master/share/psi4/basis/cc-pvdz-jkfit.gbs - atoms 2 entry O line 221 file /opt/psi/4/master/share/psi4/basis/cc-pvdz-jkfit.gbs - - ==> Integral Setup <== - - DFHelper Memory: AOs need 0.001 GiB; user supplied 9.743 GiB. Using in-core AOs. - - ==> MemDFJK: Density-Fitted J/K Matrices <== - - J tasked: Yes - K tasked: Yes - wK tasked: No - OpenMP threads: 4 - Memory [MiB]: 9976 - Algorithm: Core - Schwarz Cutoff: 1E-12 - Mask sparsity (%): 0.0000 - Fitting Condition: 1E-10 - - => Auxiliary Basis Set <= - - Basis Set: (6-31G* AUX) - Blend: CC-PVDZ-JKFIT - Number of shells: 42 - Number of basis function: 131 - Number of Cartesian functions: 131 - Spherical Harmonics?: false - Max angular momentum: 3 - - Cached 100.0% of DFT collocation blocks in 0.036 [GiB]. - - Minimum eigenvalue in the overlap matrix is 2.2446477884E-02. - Reciprocal condition number of the overlap matrix is 4.8092335648E-03. - Using symmetric orthogonalization. - - ==> Pre-Iterations <== - - SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). - - ------------------------- - Irrep Nso Nmo - ------------------------- - A' 15 15 - A" 4 4 - ------------------------- - Total 19 19 - ------------------------- - - ==> Iterations <== - - Total Energy Delta E RMS |[F,P]| - - @DF-RKS iter SAD: -76.11242142729691 -7.61124e+01 0.00000e+00 - @DF-RKS iter 1: -76.26246183868058 -1.50040e-01 4.06885e-02 DIIS - @DF-RKS iter 2: -76.11131988823601 1.51142e-01 5.76830e-02 DIIS - @DF-RKS iter 3: -76.40879088395600 -2.97471e-01 6.28839e-04 DIIS - @DF-RKS iter 4: -76.40883588949110 -4.50055e-05 1.68638e-04 DIIS - @DF-RKS iter 5: -76.40883820817271 -2.31868e-06 3.12201e-05 DIIS - @DF-RKS iter 6: -76.40883829469757 -8.65249e-08 1.00423e-06 DIIS - @DF-RKS iter 7: -76.40883829480413 -1.06553e-10 7.06098e-08 DIIS - @DF-RKS iter 8: -76.40883829480477 -6.39488e-13 2.13543e-08 DIIS - @DF-RKS iter 9: -76.40883829480481 -4.26326e-14 2.40464e-09 DIIS - @DF-RKS iter 10: -76.40883829480474 7.10543e-14 1.10349e-10 DIIS - @DF-RKS iter 11: -76.40883829480480 -5.68434e-14 4.97728e-12 DIIS - Energy and wave function converged. - - - ==> Post-Iterations <== - - Orbital Energies [Eh] - --------------------- - - Doubly Occupied: - - 1Ap -19.136755 2Ap -1.000604 3Ap -0.520435 - 4Ap -0.371897 1App -0.291570 - - Virtual: - - 5Ap 0.064568 6Ap 0.150743 7Ap 0.776952 - 8Ap 0.866852 2App 0.890812 9Ap 0.895675 - 10Ap 1.067891 11Ap 1.193173 12Ap 1.728856 - 3App 1.744661 4App 1.779347 13Ap 2.289032 - 14Ap 2.589878 15Ap 3.556194 - - Final Occupation by Irrep: - Ap App - DOCC [ 4, 1 ] - - @DF-RKS Final Energy: -76.40883829480480 - - => Energetics <= - - Nuclear Repulsion Energy = 9.1531681235081663 - One-Electron Energy = -123.0538746824283436 - Two-Electron Energy = 45.0523398253411358 - DFT Exchange-Correlation Energy = -7.5604715612257491 - Empirical Dispersion Energy = 0.0000000000000000 - VV10 Nonlocal Energy = 0.0000000000000000 - Total Energy = -76.4088382948047951 - -Computation Completed - - -Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] - -Properties computed using the SCF density matrix - - Nuclear Dipole Moment: [e a0] - X: 0.0066 Y: -0.9852 Z: 0.0000 - - Electronic Dipole Moment: [e a0] - X: -0.0039 Y: 0.1640 Z: 0.0000 - - Dipole Moment: [e a0] - X: 0.0026 Y: -0.8212 Z: 0.0000 Total: 0.8212 - - Dipole Moment: [D] - X: 0.0067 Y: -2.0872 Z: 0.0000 Total: 2.0872 - - -*** tstop() called on n082 at Sat Oct 22 01:52:08 2022 -Module time: - user time = 3.32 seconds = 0.06 minutes - system time = 0.04 seconds = 0.00 minutes - total time = 1 seconds = 0.02 minutes -Total time: - user time = 3.32 seconds = 0.06 minutes - system time = 0.04 seconds = 0.00 minutes - total time = 1 seconds = 0.02 minutes -Giraffe The Energy is -76.408838294805 - - Psi4 stopped on: Saturday, 22 October 2022 01:52AM - Psi4 wall time for execution: 0:00:00.89 - -*** Psi4 exiting successfully. Buy a developer a beer! diff --git a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step4/DispsInit/10/timer.dat b/Example/1_H2O/psi4/CMA_0A/manual_submission/Step4/DispsInit/10/timer.dat deleted file mode 100644 index 57f359d0..00000000 --- a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step4/DispsInit/10/timer.dat +++ /dev/null @@ -1,76 +0,0 @@ - -Host: n082 - -Timers On : Sat Oct 22 01:52:06 2022 -Timers Off: Sat Oct 22 01:52:08 2022 - -Wall Time: 1.88 seconds - - Time (seconds) -Module User System Wall Calls -V: Grid : 0.117u 0.000s 0.020w 1 calls -DFH: sparsity prep : 0.100u 0.000s 0.015w 1 calls -DFH: initialize() : 0.400u 0.017s 0.060w 1 calls -DFH: AO Construction : 0.000u 0.000s 0.001w 1 calls -DFH: AO-Met. Contraction : 0.017u 0.000s 0.000w 1 calls -HF: Form core H : 0.033u 0.000s 0.004w 1 calls -HF: Form S/X : 0.000u 0.000s 0.000w 1 calls -HF: Guess : 1.150u 0.000s 0.173w 1 calls -SAD Guess : 1.083u 0.000s 0.164w 1 calls -HF: Form G : 2.400u 0.000s 0.365w 12 calls -RV: Form V : 2.350u 0.000s 0.353w 12 calls -Properties : 0.139p 6708 calls -Functional : 1.115p 6708 calls -V_xc : 0.146p 6708 calls -JK: D : 0.000u 0.000s 0.000w 12 calls -JK: USO2AO : 0.000u 0.000s 0.000w 12 calls -JK: JK : 0.000u 0.000s 0.001w 12 calls -DFH: compute_JK() : 0.000u 0.000s 0.001w 12 calls -DFH: Grabbing AOs : 0.000u 0.000s 0.000w 12 calls -DFH: compute_J : 0.000u 0.000s 0.000w 12 calls -DFH: compute_K : 0.000u 0.000s 0.000w 12 calls -JK: AO2USO : 0.000u 0.000s 0.000w 12 calls -HF: Form F : 0.000u 0.000s 0.000w 12 calls -HF: Form D : 0.000u 0.000s 0.000w 12 calls -HF: DIIS : 0.033u 0.000s 0.007w 11 calls -DIISManager::add_entry : 0.000u 0.000s 0.002w 11 calls -DIISManager::extrapolate : 0.000u 0.000s 0.001w 11 calls -bMatrix setup : 0.000u 0.000s 0.000w 11 calls -bMatrix pseudoinverse : 0.000u 0.000s 0.000w 11 calls -New vector : 0.000u 0.000s 0.000w 11 calls -HF: Form C : 0.000u 0.000s 0.001w 11 calls - --------------------------------------------------------------------------------------- -V: Grid : 0.117u 0.000s 0.020w 1 calls -DFH: sparsity prep : 0.100u 0.000s 0.015w 1 calls -DFH: initialize() : 0.400u 0.017s 0.060w 1 calls -| DFH: AO Construction : 0.000u 0.000s 0.001w 1 calls -| DFH: AO-Met. Contraction : 0.017u 0.000s 0.000w 1 calls -HF: Form core H : 0.033u 0.000s 0.004w 1 calls -HF: Form S/X : 0.000u 0.000s 0.000w 1 calls -HF: Guess : 1.150u 0.000s 0.173w 1 calls -| SAD Guess : 1.083u 0.000s 0.164w 1 calls -HF: Form G : 2.400u 0.000s 0.365w 12 calls -| RV: Form V : 2.350u 0.000s 0.353w 12 calls -| | Properties : 0.139p 6708 calls -| | Functional : 1.115p 6708 calls -| | V_xc : 0.146p 6708 calls -| JK: D : 0.000u 0.000s 0.000w 12 calls -| JK: USO2AO : 0.000u 0.000s 0.000w 12 calls -| JK: JK : 0.000u 0.000s 0.001w 12 calls -| | DFH: compute_JK() : 0.000u 0.000s 0.001w 12 calls -| | | DFH: Grabbing AOs : 0.000u 0.000s 0.000w 12 calls -| | | DFH: compute_J : 0.000u 0.000s 0.000w 12 calls -| | | DFH: compute_K : 0.000u 0.000s 0.000w 12 calls -| JK: AO2USO : 0.000u 0.000s 0.000w 12 calls -HF: Form F : 0.000u 0.000s 0.000w 12 calls -HF: Form D : 0.000u 0.000s 0.000w 12 calls -HF: DIIS : 0.033u 0.000s 0.007w 11 calls -| DIISManager::add_entry : 0.000u 0.000s 0.002w 11 calls -| DIISManager::extrapolate : 0.000u 0.000s 0.001w 11 calls -| | bMatrix setup : 0.000u 0.000s 0.000w 11 calls -| | bMatrix pseudoinverse : 0.000u 0.000s 0.000w 11 calls -| | New vector : 0.000u 0.000s 0.000w 11 calls -HF: Form C : 0.000u 0.000s 0.001w 11 calls - -************************************************************************************** diff --git a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step4/DispsInit/11/input.dat b/Example/1_H2O/psi4/CMA_0A/manual_submission/Step4/DispsInit/11/input.dat deleted file mode 100644 index 1a8b5542..00000000 --- a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step4/DispsInit/11/input.dat +++ /dev/null @@ -1,24 +0,0 @@ -# o-Benzyne preliminary computations - -memory 14 gb - -molecule { - 0 1 - units bohr - H -0.0000000000 -1.4143086889 0.9949479985 - O 0.0000000000 -0.0049809420 -0.1274732469 - H 0.0000000000 1.4192896310 0.9988688684 -} - -set { - basis 6-31g* - reference rhf - e_convergence 10 - d_convergence 10 - r_convergence 8 - maxiter 300 - freeze_core True -} - -e, wfn = energy('b3lyp', return_wfn = True) -psi4.print_out('Giraffe The Energy is %.12f \n'%(e)) diff --git a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step4/DispsInit/11/output.dat b/Example/1_H2O/psi4/CMA_0A/manual_submission/Step4/DispsInit/11/output.dat deleted file mode 100644 index e692864c..00000000 --- a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step4/DispsInit/11/output.dat +++ /dev/null @@ -1,325 +0,0 @@ - - ----------------------------------------------------------------------- - Psi4: An Open-Source Ab Initio Electronic Structure Package - Psi4 1.4a2.dev629 - - Git: Rev {master} 2938fc2 dirty - - - D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, - M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, - A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, - R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, - J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, - B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, - K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, - F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, - J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 - - Additional Code Authors - E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, - J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, - P. Verma, and M. H. Lechner - - Previous Authors, Complete List of Code Contributors, - and Citations for Specific Modules - https://github.com/psi4/psi4/blob/master/codemeta.json - https://github.com/psi4/psi4/graphs/contributors - http://psicode.org/psi4manual/master/introduction.html#citing-psifour - - ----------------------------------------------------------------------- - - - Psi4 started on: Saturday, 22 October 2022 01:52AM - - Process ID: 21498 - Host: n091 - PSIDATADIR: /opt/psi/4/master/share/psi4 - Memory: 500.0 MiB - Threads: 4 - - ==> Input File <== - --------------------------------------------------------------------------- -# o-Benzyne preliminary computations - -memory 14 gb - -molecule { - 0 1 - units bohr - H -0.0000000000 -1.4143086889 0.9949479985 - O 0.0000000000 -0.0049809420 -0.1274732469 - H 0.0000000000 1.4192896310 0.9988688684 -} - -set { - basis 6-31g* - reference rhf - e_convergence 10 - d_convergence 10 - r_convergence 8 - maxiter 300 - freeze_core True -} - -e, wfn = energy('b3lyp', return_wfn = True) -psi4.print_out('Giraffe The Energy is %.12f \n'%(e)) --------------------------------------------------------------------------- - - Memory set to 13.039 GiB by Python driver. - -Scratch directory: /tmp/794765.11.gen6.q/ - -*** tstart() called on n091 -*** at Sat Oct 22 01:52:21 2022 - - => Loading Basis Set <= - - Name: 6-31G* - Role: ORBITAL - Keyword: BASIS - atoms 1, 3 entry H line 44 file /opt/psi/4/master/share/psi4/basis/6-31gs.gbs - atoms 2 entry O line 145 file /opt/psi/4/master/share/psi4/basis/6-31gs.gbs - - - --------------------------------------------------------- - SCF - by Justin Turney, Rob Parrish, Andy Simmonett - and Daniel G. A. Smith - RKS Reference - 4 Threads, 13351 MiB Core - --------------------------------------------------------- - - ==> Geometry <== - - Molecular point group: cs - Full point group: Cs - - Geometry (in Bohr), charge = 0, multiplicity = 1: - - Center X Y Z Mass - ------------ ----------------- ----------------- ----------------- ----------------- - H 1.410163909145 -0.996586212116 0.000000000000 1.007825032230 - O 0.000836162245 0.125835033284 0.000000000000 15.994914619570 - H -1.423434410755 -1.000507082016 0.000000000000 1.007825032230 - - Running in cs symmetry. - - Rotational constants: A = 26.60366 B = 14.87737 C = 9.54153 [cm^-1] - Rotational constants: A = 797557.53326 B = 446012.32376 C = 286047.85387 [MHz] - Nuclear repulsion = 9.198948478547386 - - Charge = 0 - Multiplicity = 1 - Electrons = 10 - Nalpha = 5 - Nbeta = 5 - - ==> Algorithm <== - - SCF Algorithm Type is DF. - DIIS enabled. - MOM disabled. - Fractional occupation disabled. - Guess Type is SAD. - Energy threshold = 1.00e-10 - Density threshold = 1.00e-10 - Integral threshold = 0.00e+00 - - ==> Primary Basis <== - - Basis Set: 6-31G* - Blend: 6-31G* - Number of shells: 10 - Number of basis function: 19 - Number of Cartesian functions: 19 - Spherical Harmonics?: false - Max angular momentum: 2 - - ==> DFT Potential <== - - => Composite Functional: B3LYP <= - - B3LYP Hyb-GGA Exchange-Correlation Functional - - P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) - - Deriv = 1 - GGA = TRUE - Meta = FALSE - - Exchange Hybrid = TRUE - MP2 Hybrid = FALSE - - => Exchange Functionals <= - - 0.0800 Slater exchange - 0.7200 Becke 88 - - => Exact (HF) Exchange <= - - 0.2000 HF - - => Correlation Functionals <= - - 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) - 0.8100 Lee, Yang & Parr - - => Molecular Quadrature <= - - Radial Scheme = TREUTLER - Pruning Scheme = NONE - Nuclear Scheme = TREUTLER - - BS radius alpha = 1 - Pruning alpha = 1 - Radial Points = 75 - Spherical Points = 302 - Total Points = 65910 - Total Blocks = 551 - Max Points = 256 - Max Functions = 19 - Weights Tolerance = 1.00E-15 - - => Loading Basis Set <= - - Name: (6-31G* AUX) - Role: JKFIT - Keyword: DF_BASIS_SCF - atoms 1, 3 entry H line 51 file /opt/psi/4/master/share/psi4/basis/cc-pvdz-jkfit.gbs - atoms 2 entry O line 221 file /opt/psi/4/master/share/psi4/basis/cc-pvdz-jkfit.gbs - - ==> Integral Setup <== - - DFHelper Memory: AOs need 0.001 GiB; user supplied 9.743 GiB. Using in-core AOs. - - ==> MemDFJK: Density-Fitted J/K Matrices <== - - J tasked: Yes - K tasked: Yes - wK tasked: No - OpenMP threads: 4 - Memory [MiB]: 9976 - Algorithm: Core - Schwarz Cutoff: 1E-12 - Mask sparsity (%): 0.0000 - Fitting Condition: 1E-10 - - => Auxiliary Basis Set <= - - Basis Set: (6-31G* AUX) - Blend: CC-PVDZ-JKFIT - Number of shells: 42 - Number of basis function: 131 - Number of Cartesian functions: 131 - Spherical Harmonics?: false - Max angular momentum: 3 - - Cached 100.0% of DFT collocation blocks in 0.036 [GiB]. - - Minimum eigenvalue in the overlap matrix is 2.2272390776E-02. - Reciprocal condition number of the overlap matrix is 4.7577297500E-03. - Using symmetric orthogonalization. - - ==> Pre-Iterations <== - - SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). - - ------------------------- - Irrep Nso Nmo - ------------------------- - A' 15 15 - A" 4 4 - ------------------------- - Total 19 19 - ------------------------- - - ==> Iterations <== - - Total Energy Delta E RMS |[F,P]| - - @DF-RKS iter SAD: -76.11686205109778 -7.61169e+01 0.00000e+00 - @DF-RKS iter 1: -76.26212249215190 -1.45260e-01 4.07502e-02 DIIS - @DF-RKS iter 2: -76.11327156898126 1.48851e-01 5.75451e-02 DIIS - @DF-RKS iter 3: -76.40861177981324 -2.95340e-01 6.11778e-04 DIIS - @DF-RKS iter 4: -76.40865451309303 -4.27333e-05 1.65177e-04 DIIS - @DF-RKS iter 5: -76.40865673292997 -2.21984e-06 3.07068e-05 DIIS - @DF-RKS iter 6: -76.40865681645337 -8.35234e-08 1.00291e-06 DIIS - @DF-RKS iter 7: -76.40865681655798 -1.04606e-10 6.64417e-08 DIIS - @DF-RKS iter 8: -76.40865681655855 -5.68434e-13 1.97205e-08 DIIS - @DF-RKS iter 9: -76.40865681655846 8.52651e-14 2.23734e-09 DIIS - @DF-RKS iter 10: -76.40865681655850 -4.26326e-14 1.05302e-10 DIIS - @DF-RKS iter 11: -76.40865681655849 1.42109e-14 4.65119e-12 DIIS - Energy and wave function converged. - - - ==> Post-Iterations <== - - Orbital Energies [Eh] - --------------------- - - Doubly Occupied: - - 1Ap -19.136439 2Ap -1.003448 3Ap -0.520590 - 4Ap -0.374082 1App -0.292217 - - Virtual: - - 5Ap 0.065652 6Ap 0.152145 7Ap 0.775540 - 8Ap 0.872712 2App 0.890560 9Ap 0.898346 - 10Ap 1.068268 11Ap 1.197200 12Ap 1.725055 - 3App 1.744352 4App 1.777526 13Ap 2.294402 - 14Ap 2.596188 15Ap 3.556852 - - Final Occupation by Irrep: - Ap App - DOCC [ 4, 1 ] - - @DF-RKS Final Energy: -76.40865681655849 - - => Energetics <= - - Nuclear Repulsion Energy = 9.1989484785473863 - One-Electron Energy = -123.1316772598865867 - Two-Electron Energy = 45.0879760556134741 - DFT Exchange-Correlation Energy = -7.5639040908327830 - Empirical Dispersion Energy = 0.0000000000000000 - VV10 Nonlocal Energy = 0.0000000000000000 - Total Energy = -76.4086568165585049 - -Computation Completed - - -Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] - -Properties computed using the SCF density matrix - - Nuclear Dipole Moment: [e a0] - X: -0.0066 Y: -0.9904 Z: 0.0000 - - Electronic Dipole Moment: [e a0] - X: 0.0039 Y: 0.1644 Z: 0.0000 - - Dipole Moment: [e a0] - X: -0.0026 Y: -0.8260 Z: 0.0000 Total: 0.8260 - - Dipole Moment: [D] - X: -0.0067 Y: -2.0996 Z: 0.0000 Total: 2.0996 - - -*** tstop() called on n091 at Sat Oct 22 01:52:22 2022 -Module time: - user time = 3.01 seconds = 0.05 minutes - system time = 0.05 seconds = 0.00 minutes - total time = 1 seconds = 0.02 minutes -Total time: - user time = 3.01 seconds = 0.05 minutes - system time = 0.05 seconds = 0.00 minutes - total time = 1 seconds = 0.02 minutes -Giraffe The Energy is -76.408656816558 - - Psi4 stopped on: Saturday, 22 October 2022 01:52AM - Psi4 wall time for execution: 0:00:00.81 - -*** Psi4 exiting successfully. Buy a developer a beer! diff --git a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step4/DispsInit/11/timer.dat b/Example/1_H2O/psi4/CMA_0A/manual_submission/Step4/DispsInit/11/timer.dat deleted file mode 100644 index 9e7e29d9..00000000 --- a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step4/DispsInit/11/timer.dat +++ /dev/null @@ -1,76 +0,0 @@ - -Host: n091 - -Timers On : Sat Oct 22 01:52:20 2022 -Timers Off: Sat Oct 22 01:52:22 2022 - -Wall Time: 1.58 seconds - - Time (seconds) -Module User System Wall Calls -V: Grid : 0.100u 0.000s 0.017w 1 calls -DFH: sparsity prep : 0.100u 0.000s 0.015w 1 calls -DFH: initialize() : 0.350u 0.033s 0.057w 1 calls -DFH: AO Construction : 0.000u 0.000s 0.001w 1 calls -DFH: AO-Met. Contraction : 0.000u 0.000s 0.000w 1 calls -HF: Form core H : 0.017u 0.000s 0.004w 1 calls -HF: Form S/X : 0.000u 0.000s 0.000w 1 calls -HF: Guess : 1.117u 0.000s 0.169w 1 calls -SAD Guess : 1.050u 0.000s 0.160w 1 calls -HF: Form G : 2.017u 0.000s 0.309w 12 calls -RV: Form V : 1.933u 0.000s 0.298w 12 calls -Properties : 0.107p 6612 calls -Functional : 0.955p 6612 calls -V_xc : 0.116p 6612 calls -JK: D : 0.000u 0.000s 0.000w 12 calls -JK: USO2AO : 0.000u 0.000s 0.000w 12 calls -JK: JK : 0.000u 0.000s 0.001w 12 calls -DFH: compute_JK() : 0.000u 0.000s 0.001w 12 calls -DFH: Grabbing AOs : 0.000u 0.000s 0.000w 12 calls -DFH: compute_J : 0.000u 0.000s 0.000w 12 calls -DFH: compute_K : 0.000u 0.000s 0.000w 12 calls -JK: AO2USO : 0.017u 0.000s 0.000w 12 calls -HF: Form F : 0.000u 0.000s 0.000w 12 calls -HF: Form D : 0.000u 0.000s 0.000w 12 calls -HF: DIIS : 0.067u 0.000s 0.006w 11 calls -DIISManager::add_entry : 0.017u 0.000s 0.002w 11 calls -DIISManager::extrapolate : 0.000u 0.000s 0.001w 11 calls -bMatrix setup : 0.000u 0.000s 0.000w 11 calls -bMatrix pseudoinverse : 0.000u 0.000s 0.000w 11 calls -New vector : 0.000u 0.000s 0.000w 11 calls -HF: Form C : 0.000u 0.000s 0.001w 11 calls - --------------------------------------------------------------------------------------- -V: Grid : 0.100u 0.000s 0.017w 1 calls -DFH: sparsity prep : 0.100u 0.000s 0.015w 1 calls -DFH: initialize() : 0.350u 0.033s 0.057w 1 calls -| DFH: AO Construction : 0.000u 0.000s 0.001w 1 calls -| DFH: AO-Met. Contraction : 0.000u 0.000s 0.000w 1 calls -HF: Form core H : 0.017u 0.000s 0.004w 1 calls -HF: Form S/X : 0.000u 0.000s 0.000w 1 calls -HF: Guess : 1.117u 0.000s 0.169w 1 calls -| SAD Guess : 1.050u 0.000s 0.160w 1 calls -HF: Form G : 2.017u 0.000s 0.309w 12 calls -| RV: Form V : 1.933u 0.000s 0.298w 12 calls -| | Properties : 0.107p 6612 calls -| | Functional : 0.955p 6612 calls -| | V_xc : 0.116p 6612 calls -| JK: D : 0.000u 0.000s 0.000w 12 calls -| JK: USO2AO : 0.000u 0.000s 0.000w 12 calls -| JK: JK : 0.000u 0.000s 0.001w 12 calls -| | DFH: compute_JK() : 0.000u 0.000s 0.001w 12 calls -| | | DFH: Grabbing AOs : 0.000u 0.000s 0.000w 12 calls -| | | DFH: compute_J : 0.000u 0.000s 0.000w 12 calls -| | | DFH: compute_K : 0.000u 0.000s 0.000w 12 calls -| JK: AO2USO : 0.017u 0.000s 0.000w 12 calls -HF: Form F : 0.000u 0.000s 0.000w 12 calls -HF: Form D : 0.000u 0.000s 0.000w 12 calls -HF: DIIS : 0.067u 0.000s 0.006w 11 calls -| DIISManager::add_entry : 0.017u 0.000s 0.002w 11 calls -| DIISManager::extrapolate : 0.000u 0.000s 0.001w 11 calls -| | bMatrix setup : 0.000u 0.000s 0.000w 11 calls -| | bMatrix pseudoinverse : 0.000u 0.000s 0.000w 11 calls -| | New vector : 0.000u 0.000s 0.000w 11 calls -HF: Form C : 0.000u 0.000s 0.001w 11 calls - -************************************************************************************** diff --git a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step4/DispsInit/12/input.dat b/Example/1_H2O/psi4/CMA_0A/manual_submission/Step4/DispsInit/12/input.dat deleted file mode 100644 index b61e4769..00000000 --- a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step4/DispsInit/12/input.dat +++ /dev/null @@ -1,24 +0,0 @@ -# o-Benzyne preliminary computations - -memory 14 gb - -molecule { - 0 1 - units bohr - H 0.0000000000 -1.4324558849 0.9949211836 - O 0.0000000000 -0.0000000000 -0.1234987471 - H 0.0000000000 1.4324558849 0.9949211836 -} - -set { - basis 6-31g* - reference rhf - e_convergence 10 - d_convergence 10 - r_convergence 8 - maxiter 300 - freeze_core True -} - -e, wfn = energy('b3lyp', return_wfn = True) -psi4.print_out('Giraffe The Energy is %.12f \n'%(e)) diff --git a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step4/DispsInit/12/output.dat b/Example/1_H2O/psi4/CMA_0A/manual_submission/Step4/DispsInit/12/output.dat deleted file mode 100644 index c364e6f4..00000000 --- a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step4/DispsInit/12/output.dat +++ /dev/null @@ -1,326 +0,0 @@ - - ----------------------------------------------------------------------- - Psi4: An Open-Source Ab Initio Electronic Structure Package - Psi4 1.4a2.dev629 - - Git: Rev {master} 2938fc2 dirty - - - D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, - M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, - A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, - R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, - J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, - B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, - K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, - F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, - J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 - - Additional Code Authors - E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, - J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, - P. Verma, and M. H. Lechner - - Previous Authors, Complete List of Code Contributors, - and Citations for Specific Modules - https://github.com/psi4/psi4/blob/master/codemeta.json - https://github.com/psi4/psi4/graphs/contributors - http://psicode.org/psi4manual/master/introduction.html#citing-psifour - - ----------------------------------------------------------------------- - - - Psi4 started on: Saturday, 22 October 2022 01:52AM - - Process ID: 27507 - Host: n082 - PSIDATADIR: /opt/psi/4/master/share/psi4 - Memory: 500.0 MiB - Threads: 4 - - ==> Input File <== - --------------------------------------------------------------------------- -# o-Benzyne preliminary computations - -memory 14 gb - -molecule { - 0 1 - units bohr - H 0.0000000000 -1.4324558849 0.9949211836 - O 0.0000000000 -0.0000000000 -0.1234987471 - H 0.0000000000 1.4324558849 0.9949211836 -} - -set { - basis 6-31g* - reference rhf - e_convergence 10 - d_convergence 10 - r_convergence 8 - maxiter 300 - freeze_core True -} - -e, wfn = energy('b3lyp', return_wfn = True) -psi4.print_out('Giraffe The Energy is %.12f \n'%(e)) --------------------------------------------------------------------------- - - Memory set to 13.039 GiB by Python driver. - -Scratch directory: /tmp/794765.12.gen6.q/ - -*** tstart() called on n082 -*** at Sat Oct 22 01:52:22 2022 - - => Loading Basis Set <= - - Name: 6-31G* - Role: ORBITAL - Keyword: BASIS - atoms 1, 3 entry H line 44 file /opt/psi/4/master/share/psi4/basis/6-31gs.gbs - atoms 2 entry O line 145 file /opt/psi/4/master/share/psi4/basis/6-31gs.gbs - - - --------------------------------------------------------- - SCF - by Justin Turney, Rob Parrish, Andy Simmonett - and Daniel G. A. Smith - RKS Reference - 4 Threads, 13351 MiB Core - --------------------------------------------------------- - - ==> Geometry <== - - Molecular point group: c2v - Full point group: C2v - - Geometry (in Bohr), charge = 0, multiplicity = 1: - - Center X Y Z Mass - ------------ ----------------- ----------------- ----------------- ----------------- - H 0.000000000000 -1.432455884900 0.993252105873 1.007825032230 - O 0.000000000000 0.000000000000 -0.125167824827 15.994914619570 - H -0.000000000000 1.432455884900 0.993252105873 1.007825032230 - - Running in c2v symmetry. - - Rotational constants: A = 26.88529 B = 14.55515 C = 9.44293 [cm^-1] - Rotational constants: A = 806000.67357 B = 436352.31574 C = 283092.05469 [MHz] - Nuclear repulsion = 9.153036106710633 - - Charge = 0 - Multiplicity = 1 - Electrons = 10 - Nalpha = 5 - Nbeta = 5 - - ==> Algorithm <== - - SCF Algorithm Type is DF. - DIIS enabled. - MOM disabled. - Fractional occupation disabled. - Guess Type is SAD. - Energy threshold = 1.00e-10 - Density threshold = 1.00e-10 - Integral threshold = 0.00e+00 - - ==> Primary Basis <== - - Basis Set: 6-31G* - Blend: 6-31G* - Number of shells: 10 - Number of basis function: 19 - Number of Cartesian functions: 19 - Spherical Harmonics?: false - Max angular momentum: 2 - - ==> DFT Potential <== - - => Composite Functional: B3LYP <= - - B3LYP Hyb-GGA Exchange-Correlation Functional - - P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) - - Deriv = 1 - GGA = TRUE - Meta = FALSE - - Exchange Hybrid = TRUE - MP2 Hybrid = FALSE - - => Exchange Functionals <= - - 0.0800 Slater exchange - 0.7200 Becke 88 - - => Exact (HF) Exchange <= - - 0.2000 HF - - => Correlation Functionals <= - - 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) - 0.8100 Lee, Yang & Parr - - => Molecular Quadrature <= - - Radial Scheme = TREUTLER - Pruning Scheme = NONE - Nuclear Scheme = TREUTLER - - BS radius alpha = 1 - Pruning alpha = 1 - Radial Points = 75 - Spherical Points = 302 - Total Points = 65914 - Total Blocks = 548 - Max Points = 255 - Max Functions = 19 - Weights Tolerance = 1.00E-15 - - => Loading Basis Set <= - - Name: (6-31G* AUX) - Role: JKFIT - Keyword: DF_BASIS_SCF - atoms 1, 3 entry H line 51 file /opt/psi/4/master/share/psi4/basis/cc-pvdz-jkfit.gbs - atoms 2 entry O line 221 file /opt/psi/4/master/share/psi4/basis/cc-pvdz-jkfit.gbs - - ==> Integral Setup <== - - DFHelper Memory: AOs need 0.001 GiB; user supplied 9.743 GiB. Using in-core AOs. - - ==> MemDFJK: Density-Fitted J/K Matrices <== - - J tasked: Yes - K tasked: Yes - wK tasked: No - OpenMP threads: 4 - Memory [MiB]: 9976 - Algorithm: Core - Schwarz Cutoff: 1E-12 - Mask sparsity (%): 0.0000 - Fitting Condition: 1E-10 - - => Auxiliary Basis Set <= - - Basis Set: (6-31G* AUX) - Blend: CC-PVDZ-JKFIT - Number of shells: 42 - Number of basis function: 131 - Number of Cartesian functions: 131 - Spherical Harmonics?: false - Max angular momentum: 3 - - Cached 100.0% of DFT collocation blocks in 0.036 [GiB]. - - Minimum eigenvalue in the overlap matrix is 2.1660005424E-02. - Reciprocal condition number of the overlap matrix is 5.0740928117E-03. - Using symmetric orthogonalization. - - ==> Pre-Iterations <== - - SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). - - ------------------------- - Irrep Nso Nmo - ------------------------- - A1 10 10 - A2 1 1 - B1 3 3 - B2 5 5 - ------------------------- - Total 19 19 - ------------------------- - - ==> Iterations <== - - Total Energy Delta E RMS |[F,P]| - - @DF-RKS iter SAD: -76.11243664598263 -7.61124e+01 0.00000e+00 - @DF-RKS iter 1: -76.26250362380111 -1.50067e-01 5.43620e-02 DIIS - @DF-RKS iter 2: -76.11138741170038 1.51116e-01 7.70664e-02 DIIS - @DF-RKS iter 3: -76.40881844138102 -2.97431e-01 8.40072e-04 DIIS - @DF-RKS iter 4: -76.40886342300823 -4.49816e-05 2.25250e-04 DIIS - @DF-RKS iter 5: -76.40886573983838 -2.31683e-06 4.17051e-05 DIIS - @DF-RKS iter 6: -76.40886582633068 -8.64923e-08 1.33021e-06 DIIS - @DF-RKS iter 7: -76.40886582643589 -1.05203e-10 6.13141e-08 DIIS - @DF-RKS iter 8: -76.40886582643623 -3.41061e-13 8.45577e-09 DIIS - @DF-RKS iter 9: -76.40886582643627 -4.26326e-14 4.69177e-10 DIIS - @DF-RKS iter 10: -76.40886582643618 8.52651e-14 1.12225e-11 DIIS - Energy and wave function converged. - - - ==> Post-Iterations <== - - Orbital Energies [Eh] - --------------------- - - Doubly Occupied: - - 1A1 -19.136757 2A1 -1.000591 1B2 -0.520436 - 3A1 -0.371897 1B1 -0.291568 - - Virtual: - - 4A1 0.064589 2B2 0.150732 3B2 0.777039 - 5A1 0.866742 2B1 0.890812 6A1 0.895673 - 4B2 1.067867 7A1 1.193164 8A1 1.728858 - 1A2 1.744667 3B1 1.779344 9A1 2.289137 - 5B2 2.589755 10A1 3.556183 - - Final Occupation by Irrep: - A1 A2 B1 B2 - DOCC [ 3, 0, 1, 1 ] - - @DF-RKS Final Energy: -76.40886582643618 - - => Energetics <= - - Nuclear Repulsion Energy = 9.1530361067106334 - One-Electron Energy = -123.0536958799113449 - Two-Electron Energy = 45.0522548933041662 - DFT Exchange-Correlation Energy = -7.5604609465396413 - Empirical Dispersion Energy = 0.0000000000000000 - VV10 Nonlocal Energy = 0.0000000000000000 - Total Energy = -76.4088658264361840 - -Computation Completed - - -Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] - -Properties computed using the SCF density matrix - - Nuclear Dipole Moment: [e a0] - X: 0.0000 Y: 0.0000 Z: 0.9852 - - Electronic Dipole Moment: [e a0] - X: 0.0000 Y: 0.0000 Z: -0.1640 - - Dipole Moment: [e a0] - X: 0.0000 Y: 0.0000 Z: 0.8212 Total: 0.8212 - - Dipole Moment: [D] - X: 0.0000 Y: 0.0000 Z: 2.0872 Total: 2.0872 - - -*** tstop() called on n082 at Sat Oct 22 01:52:23 2022 -Module time: - user time = 2.95 seconds = 0.05 minutes - system time = 0.03 seconds = 0.00 minutes - total time = 1 seconds = 0.02 minutes -Total time: - user time = 2.95 seconds = 0.05 minutes - system time = 0.03 seconds = 0.00 minutes - total time = 1 seconds = 0.02 minutes -Giraffe The Energy is -76.408865826436 - - Psi4 stopped on: Saturday, 22 October 2022 01:52AM - Psi4 wall time for execution: 0:00:00.80 - -*** Psi4 exiting successfully. Buy a developer a beer! diff --git a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step4/DispsInit/12/timer.dat b/Example/1_H2O/psi4/CMA_0A/manual_submission/Step4/DispsInit/12/timer.dat deleted file mode 100644 index d11ff566..00000000 --- a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step4/DispsInit/12/timer.dat +++ /dev/null @@ -1,76 +0,0 @@ - -Host: n082 - -Timers On : Sat Oct 22 01:52:21 2022 -Timers Off: Sat Oct 22 01:52:23 2022 - -Wall Time: 1.83 seconds - - Time (seconds) -Module User System Wall Calls -V: Grid : 0.117u 0.000s 0.017w 1 calls -DFH: sparsity prep : 0.100u 0.000s 0.015w 1 calls -DFH: initialize() : 0.350u 0.017s 0.057w 1 calls -DFH: AO Construction : 0.017u 0.000s 0.001w 1 calls -DFH: AO-Met. Contraction : 0.000u 0.000s 0.000w 1 calls -HF: Form core H : 0.033u 0.000s 0.004w 1 calls -HF: Form S/X : 0.000u 0.000s 0.000w 1 calls -HF: Guess : 1.117u 0.017s 0.169w 1 calls -SAD Guess : 1.067u 0.017s 0.160w 1 calls -HF: Form G : 1.883u 0.000s 0.281w 11 calls -RV: Form V : 1.800u 0.000s 0.270w 11 calls -Properties : 0.099p 6028 calls -Functional : 0.863p 6028 calls -V_xc : 0.107p 6028 calls -JK: D : 0.000u 0.000s 0.000w 11 calls -JK: USO2AO : 0.017u 0.000s 0.000w 11 calls -JK: JK : 0.000u 0.000s 0.001w 11 calls -DFH: compute_JK() : 0.000u 0.000s 0.001w 11 calls -DFH: Grabbing AOs : 0.000u 0.000s 0.000w 11 calls -DFH: compute_J : 0.000u 0.000s 0.000w 11 calls -DFH: compute_K : 0.000u 0.000s 0.000w 11 calls -JK: AO2USO : 0.000u 0.000s 0.000w 11 calls -HF: Form F : 0.000u 0.000s 0.000w 11 calls -HF: Form D : 0.000u 0.000s 0.000w 11 calls -HF: DIIS : 0.033u 0.000s 0.006w 10 calls -DIISManager::add_entry : 0.017u 0.000s 0.001w 10 calls -DIISManager::extrapolate : 0.000u 0.000s 0.001w 10 calls -bMatrix setup : 0.000u 0.000s 0.000w 10 calls -bMatrix pseudoinverse : 0.000u 0.000s 0.000w 10 calls -New vector : 0.000u 0.000s 0.000w 10 calls -HF: Form C : 0.033u 0.000s 0.000w 10 calls - --------------------------------------------------------------------------------------- -V: Grid : 0.117u 0.000s 0.017w 1 calls -DFH: sparsity prep : 0.100u 0.000s 0.015w 1 calls -DFH: initialize() : 0.350u 0.017s 0.057w 1 calls -| DFH: AO Construction : 0.017u 0.000s 0.001w 1 calls -| DFH: AO-Met. Contraction : 0.000u 0.000s 0.000w 1 calls -HF: Form core H : 0.033u 0.000s 0.004w 1 calls -HF: Form S/X : 0.000u 0.000s 0.000w 1 calls -HF: Guess : 1.117u 0.017s 0.169w 1 calls -| SAD Guess : 1.067u 0.017s 0.160w 1 calls -HF: Form G : 1.883u 0.000s 0.281w 11 calls -| RV: Form V : 1.800u 0.000s 0.270w 11 calls -| | Properties : 0.099p 6028 calls -| | Functional : 0.863p 6028 calls -| | V_xc : 0.107p 6028 calls -| JK: D : 0.000u 0.000s 0.000w 11 calls -| JK: USO2AO : 0.017u 0.000s 0.000w 11 calls -| JK: JK : 0.000u 0.000s 0.001w 11 calls -| | DFH: compute_JK() : 0.000u 0.000s 0.001w 11 calls -| | | DFH: Grabbing AOs : 0.000u 0.000s 0.000w 11 calls -| | | DFH: compute_J : 0.000u 0.000s 0.000w 11 calls -| | | DFH: compute_K : 0.000u 0.000s 0.000w 11 calls -| JK: AO2USO : 0.000u 0.000s 0.000w 11 calls -HF: Form F : 0.000u 0.000s 0.000w 11 calls -HF: Form D : 0.000u 0.000s 0.000w 11 calls -HF: DIIS : 0.033u 0.000s 0.006w 10 calls -| DIISManager::add_entry : 0.017u 0.000s 0.001w 10 calls -| DIISManager::extrapolate : 0.000u 0.000s 0.001w 10 calls -| | bMatrix setup : 0.000u 0.000s 0.000w 10 calls -| | bMatrix pseudoinverse : 0.000u 0.000s 0.000w 10 calls -| | New vector : 0.000u 0.000s 0.000w 10 calls -HF: Form C : 0.033u 0.000s 0.000w 10 calls - -************************************************************************************** diff --git a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step4/DispsInit/13/input.dat b/Example/1_H2O/psi4/CMA_0A/manual_submission/Step4/DispsInit/13/input.dat deleted file mode 100644 index 8b302b84..00000000 --- a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step4/DispsInit/13/input.dat +++ /dev/null @@ -1,24 +0,0 @@ -# o-Benzyne preliminary computations - -memory 14 gb - -molecule { - 0 1 - units bohr - H -0.0000000000 -1.4167936339 0.9969121510 - O 0.0000000000 0.0000000000 -0.1274806819 - H 0.0000000000 1.4167936339 0.9969121510 -} - -set { - basis 6-31g* - reference rhf - e_convergence 10 - d_convergence 10 - r_convergence 8 - maxiter 300 - freeze_core True -} - -e, wfn = energy('b3lyp', return_wfn = True) -psi4.print_out('Giraffe The Energy is %.12f \n'%(e)) diff --git a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step4/DispsInit/13/output.dat b/Example/1_H2O/psi4/CMA_0A/manual_submission/Step4/DispsInit/13/output.dat deleted file mode 100644 index 266cb3a1..00000000 --- a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step4/DispsInit/13/output.dat +++ /dev/null @@ -1,326 +0,0 @@ - - ----------------------------------------------------------------------- - Psi4: An Open-Source Ab Initio Electronic Structure Package - Psi4 1.4a2.dev629 - - Git: Rev {master} 2938fc2 dirty - - - D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, - M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, - A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, - R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, - J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, - B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, - K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, - F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, - J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 - - Additional Code Authors - E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, - J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, - P. Verma, and M. H. Lechner - - Previous Authors, Complete List of Code Contributors, - and Citations for Specific Modules - https://github.com/psi4/psi4/blob/master/codemeta.json - https://github.com/psi4/psi4/graphs/contributors - http://psicode.org/psi4manual/master/introduction.html#citing-psifour - - ----------------------------------------------------------------------- - - - Psi4 started on: Saturday, 22 October 2022 01:52AM - - Process ID: 3273 - Host: n089 - PSIDATADIR: /opt/psi/4/master/share/psi4 - Memory: 500.0 MiB - Threads: 4 - - ==> Input File <== - --------------------------------------------------------------------------- -# o-Benzyne preliminary computations - -memory 14 gb - -molecule { - 0 1 - units bohr - H -0.0000000000 -1.4167936339 0.9969121510 - O 0.0000000000 0.0000000000 -0.1274806819 - H 0.0000000000 1.4167936339 0.9969121510 -} - -set { - basis 6-31g* - reference rhf - e_convergence 10 - d_convergence 10 - r_convergence 8 - maxiter 300 - freeze_core True -} - -e, wfn = energy('b3lyp', return_wfn = True) -psi4.print_out('Giraffe The Energy is %.12f \n'%(e)) --------------------------------------------------------------------------- - - Memory set to 13.039 GiB by Python driver. - -Scratch directory: /tmp/794765.13.gen6.q/ - -*** tstart() called on n089 -*** at Sat Oct 22 01:52:37 2022 - - => Loading Basis Set <= - - Name: 6-31G* - Role: ORBITAL - Keyword: BASIS - atoms 1, 3 entry H line 44 file /opt/psi/4/master/share/psi4/basis/6-31gs.gbs - atoms 2 entry O line 145 file /opt/psi/4/master/share/psi4/basis/6-31gs.gbs - - - --------------------------------------------------------- - SCF - by Justin Turney, Rob Parrish, Andy Simmonett - and Daniel G. A. Smith - RKS Reference - 4 Threads, 13351 MiB Core - --------------------------------------------------------- - - ==> Geometry <== - - Molecular point group: c2v - Full point group: C2v - - Geometry (in Bohr), charge = 0, multiplicity = 1: - - Center X Y Z Mass - ------------ ----------------- ----------------- ----------------- ----------------- - H 0.000000000000 -1.416793633900 0.998556551480 1.007825032230 - O 0.000000000000 0.000000000000 -0.125836281420 15.994914619570 - H -0.000000000000 1.416793633900 0.998556551480 1.007825032230 - - Running in c2v symmetry. - - Rotational constants: A = 26.60041 B = 14.87873 C = 9.54167 [cm^-1] - Rotational constants: A = 797460.28383 B = 446053.14263 C = 286052.13113 [MHz] - Nuclear repulsion = 9.198815327269104 - - Charge = 0 - Multiplicity = 1 - Electrons = 10 - Nalpha = 5 - Nbeta = 5 - - ==> Algorithm <== - - SCF Algorithm Type is DF. - DIIS enabled. - MOM disabled. - Fractional occupation disabled. - Guess Type is SAD. - Energy threshold = 1.00e-10 - Density threshold = 1.00e-10 - Integral threshold = 0.00e+00 - - ==> Primary Basis <== - - Basis Set: 6-31G* - Blend: 6-31G* - Number of shells: 10 - Number of basis function: 19 - Number of Cartesian functions: 19 - Spherical Harmonics?: false - Max angular momentum: 2 - - ==> DFT Potential <== - - => Composite Functional: B3LYP <= - - B3LYP Hyb-GGA Exchange-Correlation Functional - - P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) - - Deriv = 1 - GGA = TRUE - Meta = FALSE - - Exchange Hybrid = TRUE - MP2 Hybrid = FALSE - - => Exchange Functionals <= - - 0.0800 Slater exchange - 0.7200 Becke 88 - - => Exact (HF) Exchange <= - - 0.2000 HF - - => Correlation Functionals <= - - 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) - 0.8100 Lee, Yang & Parr - - => Molecular Quadrature <= - - Radial Scheme = TREUTLER - Pruning Scheme = NONE - Nuclear Scheme = TREUTLER - - BS radius alpha = 1 - Pruning alpha = 1 - Radial Points = 75 - Spherical Points = 302 - Total Points = 65914 - Total Blocks = 550 - Max Points = 254 - Max Functions = 19 - Weights Tolerance = 1.00E-15 - - => Loading Basis Set <= - - Name: (6-31G* AUX) - Role: JKFIT - Keyword: DF_BASIS_SCF - atoms 1, 3 entry H line 51 file /opt/psi/4/master/share/psi4/basis/cc-pvdz-jkfit.gbs - atoms 2 entry O line 221 file /opt/psi/4/master/share/psi4/basis/cc-pvdz-jkfit.gbs - - ==> Integral Setup <== - - DFHelper Memory: AOs need 0.001 GiB; user supplied 9.743 GiB. Using in-core AOs. - - ==> MemDFJK: Density-Fitted J/K Matrices <== - - J tasked: Yes - K tasked: Yes - wK tasked: No - OpenMP threads: 4 - Memory [MiB]: 9976 - Algorithm: Core - Schwarz Cutoff: 1E-12 - Mask sparsity (%): 0.0000 - Fitting Condition: 1E-10 - - => Auxiliary Basis Set <= - - Basis Set: (6-31G* AUX) - Blend: CC-PVDZ-JKFIT - Number of shells: 42 - Number of basis function: 131 - Number of Cartesian functions: 131 - Spherical Harmonics?: false - Max angular momentum: 3 - - Cached 100.0% of DFT collocation blocks in 0.036 [GiB]. - - Minimum eigenvalue in the overlap matrix is 2.1479232913E-02. - Reciprocal condition number of the overlap matrix is 5.0248152128E-03. - Using symmetric orthogonalization. - - ==> Pre-Iterations <== - - SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). - - ------------------------- - Irrep Nso Nmo - ------------------------- - A1 10 10 - A2 1 1 - B1 3 3 - B2 5 5 - ------------------------- - Total 19 19 - ------------------------- - - ==> Iterations <== - - Total Energy Delta E RMS |[F,P]| - - @DF-RKS iter SAD: -76.11687824934009 -7.61169e+01 0.00000e+00 - @DF-RKS iter 1: -76.26216523815678 -1.45287e-01 5.44444e-02 DIIS - @DF-RKS iter 2: -76.11333981101698 1.48825e-01 7.68822e-02 DIIS - @DF-RKS iter 3: -76.40864018821661 -2.95300e-01 8.17281e-04 DIIS - @DF-RKS iter 4: -76.40868289888124 -4.27107e-05 2.20628e-04 DIIS - @DF-RKS iter 5: -76.40868511699807 -2.21812e-06 4.10200e-05 DIIS - @DF-RKS iter 6: -76.40868520049243 -8.34944e-08 1.33014e-06 DIIS - @DF-RKS iter 7: -76.40868520059591 -1.03483e-10 6.03974e-08 DIIS - @DF-RKS iter 8: -76.40868520059628 -3.69482e-13 7.88181e-09 DIIS - @DF-RKS iter 9: -76.40868520059622 5.68434e-14 4.45504e-10 DIIS - @DF-RKS iter 10: -76.40868520059618 4.26326e-14 1.05900e-11 DIIS - Energy and wave function converged. - - - ==> Post-Iterations <== - - Orbital Energies [Eh] - --------------------- - - Doubly Occupied: - - 1A1 -19.136441 2A1 -1.003435 1B2 -0.520591 - 3A1 -0.374082 1B1 -0.292216 - - Virtual: - - 4A1 0.065672 2B2 0.152134 3B2 0.775620 - 5A1 0.872621 2B1 0.890560 6A1 0.898335 - 4B2 1.068241 7A1 1.197191 8A1 1.725057 - 1A2 1.744357 3B1 1.777523 9A1 2.294507 - 5B2 2.596064 10A1 3.556842 - - Final Occupation by Irrep: - A1 A2 B1 B2 - DOCC [ 3, 0, 1, 1 ] - - @DF-RKS Final Energy: -76.40868520059618 - - => Energetics <= - - Nuclear Repulsion Energy = 9.1988153272691040 - One-Electron Energy = -123.1314979977233008 - Two-Electron Energy = 45.0878908895092820 - DFT Exchange-Correlation Energy = -7.5638934196512668 - Empirical Dispersion Energy = 0.0000000000000000 - VV10 Nonlocal Energy = 0.0000000000000000 - Total Energy = -76.4086852005961816 - -Computation Completed - - -Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] - -Properties computed using the SCF density matrix - - Nuclear Dipole Moment: [e a0] - X: 0.0000 Y: 0.0000 Z: 0.9904 - - Electronic Dipole Moment: [e a0] - X: 0.0000 Y: 0.0000 Z: -0.1644 - - Dipole Moment: [e a0] - X: 0.0000 Y: 0.0000 Z: 0.8260 Total: 0.8260 - - Dipole Moment: [D] - X: 0.0000 Y: 0.0000 Z: 2.0996 Total: 2.0996 - - -*** tstop() called on n089 at Sat Oct 22 01:52:38 2022 -Module time: - user time = 2.97 seconds = 0.05 minutes - system time = 0.04 seconds = 0.00 minutes - total time = 1 seconds = 0.02 minutes -Total time: - user time = 2.97 seconds = 0.05 minutes - system time = 0.04 seconds = 0.00 minutes - total time = 1 seconds = 0.02 minutes -Giraffe The Energy is -76.408685200596 - - Psi4 stopped on: Saturday, 22 October 2022 01:52AM - Psi4 wall time for execution: 0:00:00.80 - -*** Psi4 exiting successfully. Buy a developer a beer! diff --git a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step4/DispsInit/13/timer.dat b/Example/1_H2O/psi4/CMA_0A/manual_submission/Step4/DispsInit/13/timer.dat deleted file mode 100644 index da09e2ec..00000000 --- a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step4/DispsInit/13/timer.dat +++ /dev/null @@ -1,76 +0,0 @@ - -Host: n089 - -Timers On : Sat Oct 22 01:52:36 2022 -Timers Off: Sat Oct 22 01:52:38 2022 - -Wall Time: 1.93 seconds - - Time (seconds) -Module User System Wall Calls -V: Grid : 0.117u 0.000s 0.018w 1 calls -DFH: sparsity prep : 0.100u 0.000s 0.015w 1 calls -DFH: initialize() : 0.350u 0.017s 0.057w 1 calls -DFH: AO Construction : 0.000u 0.000s 0.001w 1 calls -DFH: AO-Met. Contraction : 0.000u 0.000s 0.000w 1 calls -HF: Form core H : 0.017u 0.000s 0.004w 1 calls -HF: Form S/X : 0.000u 0.000s 0.000w 1 calls -HF: Guess : 1.133u 0.000s 0.169w 1 calls -SAD Guess : 1.067u 0.000s 0.160w 1 calls -HF: Form G : 1.900u 0.000s 0.284w 11 calls -RV: Form V : 1.800u 0.000s 0.272w 11 calls -Properties : 0.098p 6050 calls -Functional : 0.875p 6050 calls -V_xc : 0.106p 6050 calls -JK: D : 0.000u 0.000s 0.000w 11 calls -JK: USO2AO : 0.017u 0.000s 0.000w 11 calls -JK: JK : 0.000u 0.000s 0.001w 11 calls -DFH: compute_JK() : 0.000u 0.000s 0.001w 11 calls -DFH: Grabbing AOs : 0.000u 0.000s 0.000w 11 calls -DFH: compute_J : 0.000u 0.000s 0.000w 11 calls -DFH: compute_K : 0.000u 0.000s 0.000w 11 calls -JK: AO2USO : 0.000u 0.000s 0.000w 11 calls -HF: Form F : 0.000u 0.000s 0.000w 11 calls -HF: Form D : 0.000u 0.000s 0.000w 11 calls -HF: DIIS : 0.000u 0.000s 0.006w 10 calls -DIISManager::add_entry : 0.000u 0.000s 0.002w 10 calls -DIISManager::extrapolate : 0.000u 0.000s 0.001w 10 calls -bMatrix setup : 0.000u 0.000s 0.000w 10 calls -bMatrix pseudoinverse : 0.000u 0.000s 0.000w 10 calls -New vector : 0.000u 0.000s 0.000w 10 calls -HF: Form C : 0.017u 0.000s 0.000w 10 calls - --------------------------------------------------------------------------------------- -V: Grid : 0.117u 0.000s 0.018w 1 calls -DFH: sparsity prep : 0.100u 0.000s 0.015w 1 calls -DFH: initialize() : 0.350u 0.017s 0.057w 1 calls -| DFH: AO Construction : 0.000u 0.000s 0.001w 1 calls -| DFH: AO-Met. Contraction : 0.000u 0.000s 0.000w 1 calls -HF: Form core H : 0.017u 0.000s 0.004w 1 calls -HF: Form S/X : 0.000u 0.000s 0.000w 1 calls -HF: Guess : 1.133u 0.000s 0.169w 1 calls -| SAD Guess : 1.067u 0.000s 0.160w 1 calls -HF: Form G : 1.900u 0.000s 0.284w 11 calls -| RV: Form V : 1.800u 0.000s 0.272w 11 calls -| | Properties : 0.098p 6050 calls -| | Functional : 0.875p 6050 calls -| | V_xc : 0.106p 6050 calls -| JK: D : 0.000u 0.000s 0.000w 11 calls -| JK: USO2AO : 0.017u 0.000s 0.000w 11 calls -| JK: JK : 0.000u 0.000s 0.001w 11 calls -| | DFH: compute_JK() : 0.000u 0.000s 0.001w 11 calls -| | | DFH: Grabbing AOs : 0.000u 0.000s 0.000w 11 calls -| | | DFH: compute_J : 0.000u 0.000s 0.000w 11 calls -| | | DFH: compute_K : 0.000u 0.000s 0.000w 11 calls -| JK: AO2USO : 0.000u 0.000s 0.000w 11 calls -HF: Form F : 0.000u 0.000s 0.000w 11 calls -HF: Form D : 0.000u 0.000s 0.000w 11 calls -HF: DIIS : 0.000u 0.000s 0.006w 10 calls -| DIISManager::add_entry : 0.000u 0.000s 0.002w 10 calls -| DIISManager::extrapolate : 0.000u 0.000s 0.001w 10 calls -| | bMatrix setup : 0.000u 0.000s 0.000w 10 calls -| | bMatrix pseudoinverse : 0.000u 0.000s 0.000w 10 calls -| | New vector : 0.000u 0.000s 0.000w 10 calls -HF: Form C : 0.017u 0.000s 0.000w 10 calls - -************************************************************************************** diff --git a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step4/DispsInit/2/input.dat b/Example/1_H2O/psi4/CMA_0A/manual_submission/Step4/DispsInit/2/input.dat deleted file mode 100644 index 49b19717..00000000 --- a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step4/DispsInit/2/input.dat +++ /dev/null @@ -1,24 +0,0 @@ -# o-Benzyne preliminary computations - -memory 14 gb - -molecule { - 0 1 - units bohr - H 0.0000000000 -1.4236157650 0.9933244979 - O 0.0000000000 -0.0000000000 -0.1203053757 - H 0.0000000000 1.4236157650 0.9933244979 -} - -set { - basis 6-31g* - reference rhf - e_convergence 10 - d_convergence 10 - r_convergence 8 - maxiter 300 - freeze_core True -} - -e, wfn = energy('b3lyp', return_wfn = True) -psi4.print_out('Giraffe The Energy is %.12f \n'%(e)) diff --git a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step4/DispsInit/2/output.dat b/Example/1_H2O/psi4/CMA_0A/manual_submission/Step4/DispsInit/2/output.dat deleted file mode 100644 index 5ea04665..00000000 --- a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step4/DispsInit/2/output.dat +++ /dev/null @@ -1,326 +0,0 @@ - - ----------------------------------------------------------------------- - Psi4: An Open-Source Ab Initio Electronic Structure Package - Psi4 1.4a2.dev629 - - Git: Rev {master} 2938fc2 dirty - - - D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, - M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, - A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, - R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, - J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, - B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, - K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, - F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, - J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 - - Additional Code Authors - E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, - J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, - P. Verma, and M. H. Lechner - - Previous Authors, Complete List of Code Contributors, - and Citations for Specific Modules - https://github.com/psi4/psi4/blob/master/codemeta.json - https://github.com/psi4/psi4/graphs/contributors - http://psicode.org/psi4manual/master/introduction.html#citing-psifour - - ----------------------------------------------------------------------- - - - Psi4 started on: Saturday, 22 October 2022 01:50AM - - Process ID: 3084 - Host: n089 - PSIDATADIR: /opt/psi/4/master/share/psi4 - Memory: 500.0 MiB - Threads: 4 - - ==> Input File <== - --------------------------------------------------------------------------- -# o-Benzyne preliminary computations - -memory 14 gb - -molecule { - 0 1 - units bohr - H 0.0000000000 -1.4236157650 0.9933244979 - O 0.0000000000 -0.0000000000 -0.1203053757 - H 0.0000000000 1.4236157650 0.9933244979 -} - -set { - basis 6-31g* - reference rhf - e_convergence 10 - d_convergence 10 - r_convergence 8 - maxiter 300 - freeze_core True -} - -e, wfn = energy('b3lyp', return_wfn = True) -psi4.print_out('Giraffe The Energy is %.12f \n'%(e)) --------------------------------------------------------------------------- - - Memory set to 13.039 GiB by Python driver. - -Scratch directory: /tmp/794765.2.gen6.q/ - -*** tstart() called on n089 -*** at Sat Oct 22 01:50:55 2022 - - => Loading Basis Set <= - - Name: 6-31G* - Role: ORBITAL - Keyword: BASIS - atoms 1, 3 entry H line 44 file /opt/psi/4/master/share/psi4/basis/6-31gs.gbs - atoms 2 entry O line 145 file /opt/psi/4/master/share/psi4/basis/6-31gs.gbs - - - --------------------------------------------------------- - SCF - by Justin Turney, Rob Parrish, Andy Simmonett - and Daniel G. A. Smith - RKS Reference - 4 Threads, 13351 MiB Core - --------------------------------------------------------- - - ==> Geometry <== - - Molecular point group: c2v - Full point group: C2v - - Geometry (in Bohr), charge = 0, multiplicity = 1: - - Center X Y Z Mass - ------------ ----------------- ----------------- ----------------- ----------------- - H 0.000000000000 -1.423615765000 0.988998127406 1.007825032230 - O 0.000000000000 0.000000000000 -0.124631746194 15.994914619570 - H -0.000000000000 1.423615765000 0.988998127406 1.007825032230 - - Running in c2v symmetry. - - Rotational constants: A = 27.11707 B = 14.73647 C = 9.54782 [cm^-1] - Rotational constants: A = 812949.28827 B = 441788.30965 C = 286236.33538 [MHz] - Nuclear repulsion = 9.203498796733534 - - Charge = 0 - Multiplicity = 1 - Electrons = 10 - Nalpha = 5 - Nbeta = 5 - - ==> Algorithm <== - - SCF Algorithm Type is DF. - DIIS enabled. - MOM disabled. - Fractional occupation disabled. - Guess Type is SAD. - Energy threshold = 1.00e-10 - Density threshold = 1.00e-10 - Integral threshold = 0.00e+00 - - ==> Primary Basis <== - - Basis Set: 6-31G* - Blend: 6-31G* - Number of shells: 10 - Number of basis function: 19 - Number of Cartesian functions: 19 - Spherical Harmonics?: false - Max angular momentum: 2 - - ==> DFT Potential <== - - => Composite Functional: B3LYP <= - - B3LYP Hyb-GGA Exchange-Correlation Functional - - P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) - - Deriv = 1 - GGA = TRUE - Meta = FALSE - - Exchange Hybrid = TRUE - MP2 Hybrid = FALSE - - => Exchange Functionals <= - - 0.0800 Slater exchange - 0.7200 Becke 88 - - => Exact (HF) Exchange <= - - 0.2000 HF - - => Correlation Functionals <= - - 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) - 0.8100 Lee, Yang & Parr - - => Molecular Quadrature <= - - Radial Scheme = TREUTLER - Pruning Scheme = NONE - Nuclear Scheme = TREUTLER - - BS radius alpha = 1 - Pruning alpha = 1 - Radial Points = 75 - Spherical Points = 302 - Total Points = 65910 - Total Blocks = 548 - Max Points = 255 - Max Functions = 19 - Weights Tolerance = 1.00E-15 - - => Loading Basis Set <= - - Name: (6-31G* AUX) - Role: JKFIT - Keyword: DF_BASIS_SCF - atoms 1, 3 entry H line 51 file /opt/psi/4/master/share/psi4/basis/cc-pvdz-jkfit.gbs - atoms 2 entry O line 221 file /opt/psi/4/master/share/psi4/basis/cc-pvdz-jkfit.gbs - - ==> Integral Setup <== - - DFHelper Memory: AOs need 0.001 GiB; user supplied 9.743 GiB. Using in-core AOs. - - ==> MemDFJK: Density-Fitted J/K Matrices <== - - J tasked: Yes - K tasked: Yes - wK tasked: No - OpenMP threads: 4 - Memory [MiB]: 9976 - Algorithm: Core - Schwarz Cutoff: 1E-12 - Mask sparsity (%): 0.0000 - Fitting Condition: 1E-10 - - => Auxiliary Basis Set <= - - Basis Set: (6-31G* AUX) - Blend: CC-PVDZ-JKFIT - Number of shells: 42 - Number of basis function: 131 - Number of Cartesian functions: 131 - Spherical Harmonics?: false - Max angular momentum: 3 - - Cached 100.0% of DFT collocation blocks in 0.036 [GiB]. - - Minimum eigenvalue in the overlap matrix is 2.1461102083E-02. - Reciprocal condition number of the overlap matrix is 5.0186153941E-03. - Using symmetric orthogonalization. - - ==> Pre-Iterations <== - - SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). - - ------------------------- - Irrep Nso Nmo - ------------------------- - A1 10 10 - A2 1 1 - B1 3 3 - B2 5 5 - ------------------------- - Total 19 19 - ------------------------- - - ==> Iterations <== - - Total Energy Delta E RMS |[F,P]| - - @DF-RKS iter SAD: -76.11696848080190 -7.61170e+01 0.00000e+00 - @DF-RKS iter 1: -76.26211669683099 -1.45148e-01 5.44756e-02 DIIS - @DF-RKS iter 2: -76.11427207491442 1.47845e-01 7.67995e-02 DIIS - @DF-RKS iter 3: -76.40863413590355 -2.94362e-01 8.19845e-04 DIIS - @DF-RKS iter 4: -76.40867682780876 -4.26919e-05 2.21162e-04 DIIS - @DF-RKS iter 5: -76.40867905965227 -2.23184e-06 4.08235e-05 DIIS - @DF-RKS iter 6: -76.40867914217736 -8.25251e-08 1.29465e-06 DIIS - @DF-RKS iter 7: -76.40867914227630 -9.89360e-11 5.84971e-08 DIIS - @DF-RKS iter 8: -76.40867914227661 -3.12639e-13 7.79551e-09 DIIS - @DF-RKS iter 9: -76.40867914227658 2.84217e-14 4.42742e-10 DIIS - @DF-RKS iter 10: -76.40867914227660 -1.42109e-14 1.04101e-11 DIIS - Energy and wave function converged. - - - ==> Post-Iterations <== - - Orbital Energies [Eh] - --------------------- - - Doubly Occupied: - - 1A1 -19.135904 2A1 -1.003005 1B2 -0.522253 - 3A1 -0.372474 1B1 -0.291995 - - Virtual: - - 4A1 0.066003 2B2 0.152563 3B2 0.779007 - 5A1 0.871728 2B1 0.890750 6A1 0.897003 - 4B2 1.069102 7A1 1.194401 8A1 1.727329 - 1A2 1.743570 3B1 1.778390 9A1 2.295423 - 5B2 2.598699 10A1 3.558685 - - Final Occupation by Irrep: - A1 A2 B1 B2 - DOCC [ 3, 0, 1, 1 ] - - @DF-RKS Final Energy: -76.40867914227660 - - => Energetics <= - - Nuclear Repulsion Energy = 9.2034987967335340 - One-Electron Energy = -123.1427532519711576 - Two-Electron Energy = 45.0950101145540430 - DFT Exchange-Correlation Energy = -7.5644348015930296 - Empirical Dispersion Energy = 0.0000000000000000 - VV10 Nonlocal Energy = 0.0000000000000000 - Total Energy = -76.4086791422766112 - -Computation Completed - - -Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] - -Properties computed using the SCF density matrix - - Nuclear Dipole Moment: [e a0] - X: 0.0000 Y: 0.0000 Z: 0.9809 - - Electronic Dipole Moment: [e a0] - X: 0.0000 Y: 0.0000 Z: -0.1598 - - Dipole Moment: [e a0] - X: 0.0000 Y: 0.0000 Z: 0.8211 Total: 0.8211 - - Dipole Moment: [D] - X: 0.0000 Y: 0.0000 Z: 2.0870 Total: 2.0870 - - -*** tstop() called on n089 at Sat Oct 22 01:50:56 2022 -Module time: - user time = 3.30 seconds = 0.06 minutes - system time = 0.04 seconds = 0.00 minutes - total time = 1 seconds = 0.02 minutes -Total time: - user time = 3.30 seconds = 0.06 minutes - system time = 0.04 seconds = 0.00 minutes - total time = 1 seconds = 0.02 minutes -Giraffe The Energy is -76.408679142277 - - Psi4 stopped on: Saturday, 22 October 2022 01:50AM - Psi4 wall time for execution: 0:00:01.26 - -*** Psi4 exiting successfully. Buy a developer a beer! diff --git a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step4/DispsInit/2/timer.dat b/Example/1_H2O/psi4/CMA_0A/manual_submission/Step4/DispsInit/2/timer.dat deleted file mode 100644 index 039c6ba4..00000000 --- a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step4/DispsInit/2/timer.dat +++ /dev/null @@ -1,76 +0,0 @@ - -Host: n089 - -Timers On : Sat Oct 22 01:50:53 2022 -Timers Off: Sat Oct 22 01:50:56 2022 - -Wall Time: 3.07 seconds - - Time (seconds) -Module User System Wall Calls -V: Grid : 0.117u 0.000s 0.019w 1 calls -DFH: sparsity prep : 0.367u 0.017s 0.164w 1 calls -DFH: initialize() : 0.250u 0.017s 0.084w 1 calls -DFH: AO Construction : 0.000u 0.000s 0.001w 1 calls -DFH: AO-Met. Contraction : 0.000u 0.000s 0.000w 1 calls -HF: Form core H : 0.050u 0.000s 0.010w 1 calls -HF: Form S/X : 0.000u 0.000s 0.000w 1 calls -HF: Guess : 1.150u 0.000s 0.174w 1 calls -SAD Guess : 1.083u 0.000s 0.164w 1 calls -HF: Form G : 2.217u 0.017s 0.334w 11 calls -RV: Form V : 2.150u 0.017s 0.323w 11 calls -Properties : 0.128p 6028 calls -Functional : 1.018p 6028 calls -V_xc : 0.133p 6028 calls -JK: D : 0.000u 0.000s 0.000w 11 calls -JK: USO2AO : 0.000u 0.000s 0.000w 11 calls -JK: JK : 0.000u 0.000s 0.001w 11 calls -DFH: compute_JK() : 0.000u 0.000s 0.001w 11 calls -DFH: Grabbing AOs : 0.000u 0.000s 0.000w 11 calls -DFH: compute_J : 0.000u 0.000s 0.000w 11 calls -DFH: compute_K : 0.000u 0.000s 0.000w 11 calls -JK: AO2USO : 0.000u 0.000s 0.000w 11 calls -HF: Form F : 0.000u 0.000s 0.000w 11 calls -HF: Form D : 0.000u 0.000s 0.000w 11 calls -HF: DIIS : 0.000u 0.000s 0.006w 10 calls -DIISManager::add_entry : 0.000u 0.000s 0.001w 10 calls -DIISManager::extrapolate : 0.000u 0.000s 0.001w 10 calls -bMatrix setup : 0.000u 0.000s 0.000w 10 calls -bMatrix pseudoinverse : 0.000u 0.000s 0.000w 10 calls -New vector : 0.000u 0.000s 0.000w 10 calls -HF: Form C : 0.000u 0.000s 0.000w 10 calls - --------------------------------------------------------------------------------------- -V: Grid : 0.117u 0.000s 0.019w 1 calls -DFH: sparsity prep : 0.367u 0.017s 0.164w 1 calls -DFH: initialize() : 0.250u 0.017s 0.084w 1 calls -| DFH: AO Construction : 0.000u 0.000s 0.001w 1 calls -| DFH: AO-Met. Contraction : 0.000u 0.000s 0.000w 1 calls -HF: Form core H : 0.050u 0.000s 0.010w 1 calls -HF: Form S/X : 0.000u 0.000s 0.000w 1 calls -HF: Guess : 1.150u 0.000s 0.174w 1 calls -| SAD Guess : 1.083u 0.000s 0.164w 1 calls -HF: Form G : 2.217u 0.017s 0.334w 11 calls -| RV: Form V : 2.150u 0.017s 0.323w 11 calls -| | Properties : 0.128p 6028 calls -| | Functional : 1.018p 6028 calls -| | V_xc : 0.133p 6028 calls -| JK: D : 0.000u 0.000s 0.000w 11 calls -| JK: USO2AO : 0.000u 0.000s 0.000w 11 calls -| JK: JK : 0.000u 0.000s 0.001w 11 calls -| | DFH: compute_JK() : 0.000u 0.000s 0.001w 11 calls -| | | DFH: Grabbing AOs : 0.000u 0.000s 0.000w 11 calls -| | | DFH: compute_J : 0.000u 0.000s 0.000w 11 calls -| | | DFH: compute_K : 0.000u 0.000s 0.000w 11 calls -| JK: AO2USO : 0.000u 0.000s 0.000w 11 calls -HF: Form F : 0.000u 0.000s 0.000w 11 calls -HF: Form D : 0.000u 0.000s 0.000w 11 calls -HF: DIIS : 0.000u 0.000s 0.006w 10 calls -| DIISManager::add_entry : 0.000u 0.000s 0.001w 10 calls -| DIISManager::extrapolate : 0.000u 0.000s 0.001w 10 calls -| | bMatrix setup : 0.000u 0.000s 0.000w 10 calls -| | bMatrix pseudoinverse : 0.000u 0.000s 0.000w 10 calls -| | New vector : 0.000u 0.000s 0.000w 10 calls -HF: Form C : 0.000u 0.000s 0.000w 10 calls - -************************************************************************************** diff --git a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step4/DispsInit/3/input.dat b/Example/1_H2O/psi4/CMA_0A/manual_submission/Step4/DispsInit/3/input.dat deleted file mode 100644 index 41816798..00000000 --- a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step4/DispsInit/3/input.dat +++ /dev/null @@ -1,24 +0,0 @@ -# o-Benzyne preliminary computations - -memory 14 gb - -molecule { - 0 1 - units bohr - H -0.0000000000 -1.4256007002 0.9985291424 - O 0.0000000000 0.0000000000 -0.1307146648 - H 0.0000000000 1.4256007002 0.9985291424 -} - -set { - basis 6-31g* - reference rhf - e_convergence 10 - d_convergence 10 - r_convergence 8 - maxiter 300 - freeze_core True -} - -e, wfn = energy('b3lyp', return_wfn = True) -psi4.print_out('Giraffe The Energy is %.12f \n'%(e)) diff --git a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step4/DispsInit/3/output.dat b/Example/1_H2O/psi4/CMA_0A/manual_submission/Step4/DispsInit/3/output.dat deleted file mode 100644 index 7b2ee09e..00000000 --- a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step4/DispsInit/3/output.dat +++ /dev/null @@ -1,326 +0,0 @@ - - ----------------------------------------------------------------------- - Psi4: An Open-Source Ab Initio Electronic Structure Package - Psi4 1.4a2.dev629 - - Git: Rev {master} 2938fc2 dirty - - - D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, - M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, - A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, - R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, - J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, - B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, - K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, - F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, - J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 - - Additional Code Authors - E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, - J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, - P. Verma, and M. H. Lechner - - Previous Authors, Complete List of Code Contributors, - and Citations for Specific Modules - https://github.com/psi4/psi4/blob/master/codemeta.json - https://github.com/psi4/psi4/graphs/contributors - http://psicode.org/psi4manual/master/introduction.html#citing-psifour - - ----------------------------------------------------------------------- - - - Psi4 started on: Saturday, 22 October 2022 01:51AM - - Process ID: 27132 - Host: n082 - PSIDATADIR: /opt/psi/4/master/share/psi4 - Memory: 500.0 MiB - Threads: 4 - - ==> Input File <== - --------------------------------------------------------------------------- -# o-Benzyne preliminary computations - -memory 14 gb - -molecule { - 0 1 - units bohr - H -0.0000000000 -1.4256007002 0.9985291424 - O 0.0000000000 0.0000000000 -0.1307146648 - H 0.0000000000 1.4256007002 0.9985291424 -} - -set { - basis 6-31g* - reference rhf - e_convergence 10 - d_convergence 10 - r_convergence 8 - maxiter 300 - freeze_core True -} - -e, wfn = energy('b3lyp', return_wfn = True) -psi4.print_out('Giraffe The Energy is %.12f \n'%(e)) --------------------------------------------------------------------------- - - Memory set to 13.039 GiB by Python driver. - -Scratch directory: /tmp/794765.3.gen6.q/ - -*** tstart() called on n082 -*** at Sat Oct 22 01:51:10 2022 - - => Loading Basis Set <= - - Name: 6-31G* - Role: ORBITAL - Keyword: BASIS - atoms 1, 3 entry H line 44 file /opt/psi/4/master/share/psi4/basis/6-31gs.gbs - atoms 2 entry O line 145 file /opt/psi/4/master/share/psi4/basis/6-31gs.gbs - - - --------------------------------------------------------- - SCF - by Justin Turney, Rob Parrish, Andy Simmonett - and Daniel G. A. Smith - RKS Reference - 4 Threads, 13351 MiB Core - --------------------------------------------------------- - - ==> Geometry <== - - Molecular point group: c2v - Full point group: C2v - - Geometry (in Bohr), charge = 0, multiplicity = 1: - - Center X Y Z Mass - ------------ ----------------- ----------------- ----------------- ----------------- - H 0.000000000000 -1.425600700200 1.002864629606 1.007825032230 - O 0.000000000000 0.000000000000 -0.126379177594 15.994914619570 - H -0.000000000000 1.425600700200 1.002864629606 1.007825032230 - - Running in c2v symmetry. - - Rotational constants: A = 26.37236 B = 14.69546 C = 9.43693 [cm^-1] - Rotational constants: A = 790623.58425 B = 440558.91817 C = 282911.97306 [MHz] - Nuclear repulsion = 9.148409253809625 - - Charge = 0 - Multiplicity = 1 - Electrons = 10 - Nalpha = 5 - Nbeta = 5 - - ==> Algorithm <== - - SCF Algorithm Type is DF. - DIIS enabled. - MOM disabled. - Fractional occupation disabled. - Guess Type is SAD. - Energy threshold = 1.00e-10 - Density threshold = 1.00e-10 - Integral threshold = 0.00e+00 - - ==> Primary Basis <== - - Basis Set: 6-31G* - Blend: 6-31G* - Number of shells: 10 - Number of basis function: 19 - Number of Cartesian functions: 19 - Spherical Harmonics?: false - Max angular momentum: 2 - - ==> DFT Potential <== - - => Composite Functional: B3LYP <= - - B3LYP Hyb-GGA Exchange-Correlation Functional - - P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) - - Deriv = 1 - GGA = TRUE - Meta = FALSE - - Exchange Hybrid = TRUE - MP2 Hybrid = FALSE - - => Exchange Functionals <= - - 0.0800 Slater exchange - 0.7200 Becke 88 - - => Exact (HF) Exchange <= - - 0.2000 HF - - => Correlation Functionals <= - - 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) - 0.8100 Lee, Yang & Parr - - => Molecular Quadrature <= - - Radial Scheme = TREUTLER - Pruning Scheme = NONE - Nuclear Scheme = TREUTLER - - BS radius alpha = 1 - Pruning alpha = 1 - Radial Points = 75 - Spherical Points = 302 - Total Points = 65918 - Total Blocks = 549 - Max Points = 254 - Max Functions = 19 - Weights Tolerance = 1.00E-15 - - => Loading Basis Set <= - - Name: (6-31G* AUX) - Role: JKFIT - Keyword: DF_BASIS_SCF - atoms 1, 3 entry H line 51 file /opt/psi/4/master/share/psi4/basis/cc-pvdz-jkfit.gbs - atoms 2 entry O line 221 file /opt/psi/4/master/share/psi4/basis/cc-pvdz-jkfit.gbs - - ==> Integral Setup <== - - DFHelper Memory: AOs need 0.001 GiB; user supplied 9.743 GiB. Using in-core AOs. - - ==> MemDFJK: Density-Fitted J/K Matrices <== - - J tasked: Yes - K tasked: Yes - wK tasked: No - OpenMP threads: 4 - Memory [MiB]: 9976 - Algorithm: Core - Schwarz Cutoff: 1E-12 - Mask sparsity (%): 0.0000 - Fitting Condition: 1E-10 - - => Auxiliary Basis Set <= - - Basis Set: (6-31G* AUX) - Blend: CC-PVDZ-JKFIT - Number of shells: 42 - Number of basis function: 131 - Number of Cartesian functions: 131 - Spherical Harmonics?: false - Max angular momentum: 3 - - Cached 100.0% of DFT collocation blocks in 0.036 [GiB]. - - Minimum eigenvalue in the overlap matrix is 2.1678111370E-02. - Reciprocal condition number of the overlap matrix is 5.0803052541E-03. - Using symmetric orthogonalization. - - ==> Pre-Iterations <== - - SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). - - ------------------------- - Irrep Nso Nmo - ------------------------- - A1 10 10 - A2 1 1 - B1 3 3 - B2 5 5 - ------------------------- - Total 19 19 - ------------------------- - - ==> Iterations <== - - Total Energy Delta E RMS |[F,P]| - - @DF-RKS iter SAD: -76.11233503332438 -7.61123e+01 0.00000e+00 - @DF-RKS iter 1: -76.26254769572841 -1.50213e-01 5.43313e-02 DIIS - @DF-RKS iter 2: -76.11042940487593 1.52118e-01 7.71508e-02 DIIS - @DF-RKS iter 3: -76.40882375697214 -2.98394e-01 8.37465e-04 DIIS - @DF-RKS iter 4: -76.40886875773761 -4.50008e-05 2.24742e-04 DIIS - @DF-RKS iter 5: -76.40887106108869 -2.30335e-06 4.19075e-05 DIIS - @DF-RKS iter 6: -76.40887114860243 -8.75137e-08 1.36729e-06 DIIS - @DF-RKS iter 7: -76.40887114871265 -1.10219e-10 6.32699e-08 DIIS - @DF-RKS iter 8: -76.40887114871300 -3.55271e-13 8.53946e-09 DIIS - @DF-RKS iter 9: -76.40887114871305 -4.26326e-14 4.71941e-10 DIIS - @DF-RKS iter 10: -76.40887114871298 7.10543e-14 1.14137e-11 DIIS - Energy and wave function converged. - - - ==> Post-Iterations <== - - Orbital Energies [Eh] - --------------------- - - Doubly Occupied: - - 1A1 -19.137298 2A1 -1.001017 1B2 -0.518792 - 3A1 -0.373506 1B1 -0.291792 - - Virtual: - - 4A1 0.064269 2B2 0.150290 3B2 0.773686 - 5A1 0.867964 2B1 0.890619 6A1 0.896642 - 4B2 1.066985 7A1 1.195986 8A1 1.726599 - 1A2 1.745441 3B1 1.778481 9A1 2.288172 - 5B2 2.587185 10A1 3.554361 - - Final Occupation by Irrep: - A1 A2 B1 B2 - DOCC [ 3, 0, 1, 1 ] - - @DF-RKS Final Energy: -76.40887114871298 - - => Energetics <= - - Nuclear Repulsion Energy = 9.1484092538096249 - One-Electron Energy = -123.0425049088758271 - Two-Electron Energy = 45.0451477471102919 - DFT Exchange-Correlation Energy = -7.5599232407570751 - Empirical Dispersion Energy = 0.0000000000000000 - VV10 Nonlocal Energy = 0.0000000000000000 - Total Energy = -76.4088711487129757 - -Computation Completed - - -Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] - -Properties computed using the SCF density matrix - - Nuclear Dipole Moment: [e a0] - X: 0.0000 Y: 0.0000 Z: 0.9947 - - Electronic Dipole Moment: [e a0] - X: 0.0000 Y: 0.0000 Z: -0.1686 - - Dipole Moment: [e a0] - X: 0.0000 Y: 0.0000 Z: 0.8261 Total: 0.8261 - - Dipole Moment: [D] - X: 0.0000 Y: 0.0000 Z: 2.0998 Total: 2.0998 - - -*** tstop() called on n082 at Sat Oct 22 01:51:11 2022 -Module time: - user time = 3.09 seconds = 0.05 minutes - system time = 0.05 seconds = 0.00 minutes - total time = 1 seconds = 0.02 minutes -Total time: - user time = 3.09 seconds = 0.05 minutes - system time = 0.05 seconds = 0.00 minutes - total time = 1 seconds = 0.02 minutes -Giraffe The Energy is -76.408871148713 - - Psi4 stopped on: Saturday, 22 October 2022 01:51AM - Psi4 wall time for execution: 0:00:01.24 - -*** Psi4 exiting successfully. Buy a developer a beer! diff --git a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step4/DispsInit/3/timer.dat b/Example/1_H2O/psi4/CMA_0A/manual_submission/Step4/DispsInit/3/timer.dat deleted file mode 100644 index 6ce23057..00000000 --- a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step4/DispsInit/3/timer.dat +++ /dev/null @@ -1,76 +0,0 @@ - -Host: n082 - -Timers On : Sat Oct 22 01:51:08 2022 -Timers Off: Sat Oct 22 01:51:11 2022 - -Wall Time: 3.22 seconds - - Time (seconds) -Module User System Wall Calls -V: Grid : 0.117u 0.000s 0.017w 1 calls -DFH: sparsity prep : 0.367u 0.000s 0.163w 1 calls -DFH: initialize() : 0.233u 0.033s 0.092w 1 calls -DFH: AO Construction : 0.017u 0.000s 0.001w 1 calls -DFH: AO-Met. Contraction : 0.000u 0.000s 0.000w 1 calls -HF: Form core H : 0.133u 0.000s 0.025w 1 calls -HF: Form S/X : 0.000u 0.000s 0.000w 1 calls -HF: Guess : 1.117u 0.000s 0.170w 1 calls -SAD Guess : 1.067u 0.000s 0.160w 1 calls -HF: Form G : 1.883u 0.017s 0.282w 11 calls -RV: Form V : 1.817u 0.017s 0.271w 11 calls -Properties : 0.099p 6039 calls -Functional : 0.867p 6039 calls -V_xc : 0.107p 6039 calls -JK: D : 0.000u 0.000s 0.000w 11 calls -JK: USO2AO : 0.000u 0.000s 0.000w 11 calls -JK: JK : 0.000u 0.000s 0.001w 11 calls -DFH: compute_JK() : 0.000u 0.000s 0.001w 11 calls -DFH: Grabbing AOs : 0.000u 0.000s 0.000w 11 calls -DFH: compute_J : 0.000u 0.000s 0.000w 11 calls -DFH: compute_K : 0.000u 0.000s 0.000w 11 calls -JK: AO2USO : 0.000u 0.000s 0.000w 11 calls -HF: Form F : 0.000u 0.000s 0.000w 11 calls -HF: Form D : 0.000u 0.000s 0.000w 11 calls -HF: DIIS : 0.033u 0.000s 0.006w 10 calls -DIISManager::add_entry : 0.000u 0.000s 0.001w 10 calls -DIISManager::extrapolate : 0.000u 0.000s 0.001w 10 calls -bMatrix setup : 0.000u 0.000s 0.000w 10 calls -bMatrix pseudoinverse : 0.000u 0.000s 0.000w 10 calls -New vector : 0.000u 0.000s 0.000w 10 calls -HF: Form C : 0.000u 0.000s 0.000w 10 calls - --------------------------------------------------------------------------------------- -V: Grid : 0.117u 0.000s 0.017w 1 calls -DFH: sparsity prep : 0.367u 0.000s 0.163w 1 calls -DFH: initialize() : 0.233u 0.033s 0.092w 1 calls -| DFH: AO Construction : 0.017u 0.000s 0.001w 1 calls -| DFH: AO-Met. Contraction : 0.000u 0.000s 0.000w 1 calls -HF: Form core H : 0.133u 0.000s 0.025w 1 calls -HF: Form S/X : 0.000u 0.000s 0.000w 1 calls -HF: Guess : 1.117u 0.000s 0.170w 1 calls -| SAD Guess : 1.067u 0.000s 0.160w 1 calls -HF: Form G : 1.883u 0.017s 0.282w 11 calls -| RV: Form V : 1.817u 0.017s 0.271w 11 calls -| | Properties : 0.099p 6039 calls -| | Functional : 0.867p 6039 calls -| | V_xc : 0.107p 6039 calls -| JK: D : 0.000u 0.000s 0.000w 11 calls -| JK: USO2AO : 0.000u 0.000s 0.000w 11 calls -| JK: JK : 0.000u 0.000s 0.001w 11 calls -| | DFH: compute_JK() : 0.000u 0.000s 0.001w 11 calls -| | | DFH: Grabbing AOs : 0.000u 0.000s 0.000w 11 calls -| | | DFH: compute_J : 0.000u 0.000s 0.000w 11 calls -| | | DFH: compute_K : 0.000u 0.000s 0.000w 11 calls -| JK: AO2USO : 0.000u 0.000s 0.000w 11 calls -HF: Form F : 0.000u 0.000s 0.000w 11 calls -HF: Form D : 0.000u 0.000s 0.000w 11 calls -HF: DIIS : 0.033u 0.000s 0.006w 10 calls -| DIISManager::add_entry : 0.000u 0.000s 0.001w 10 calls -| DIISManager::extrapolate : 0.000u 0.000s 0.001w 10 calls -| | bMatrix setup : 0.000u 0.000s 0.000w 10 calls -| | bMatrix pseudoinverse : 0.000u 0.000s 0.000w 10 calls -| | New vector : 0.000u 0.000s 0.000w 10 calls -HF: Form C : 0.000u 0.000s 0.000w 10 calls - -************************************************************************************** diff --git a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step4/DispsInit/4/input.dat b/Example/1_H2O/psi4/CMA_0A/manual_submission/Step4/DispsInit/4/input.dat deleted file mode 100644 index 01d8781d..00000000 --- a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step4/DispsInit/4/input.dat +++ /dev/null @@ -1,24 +0,0 @@ -# o-Benzyne preliminary computations - -memory 14 gb - -molecule { - 0 1 - units bohr - H -0.0000000000 -1.4261040319 0.9952752756 - O 0.0000000000 0.0049657429 -0.1202980255 - H 0.0000000000 1.4211382889 0.9913663699 -} - -set { - basis 6-31g* - reference rhf - e_convergence 10 - d_convergence 10 - r_convergence 8 - maxiter 300 - freeze_core True -} - -e, wfn = energy('b3lyp', return_wfn = True) -psi4.print_out('Giraffe The Energy is %.12f \n'%(e)) diff --git a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step4/DispsInit/4/output.dat b/Example/1_H2O/psi4/CMA_0A/manual_submission/Step4/DispsInit/4/output.dat deleted file mode 100644 index ac200237..00000000 --- a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step4/DispsInit/4/output.dat +++ /dev/null @@ -1,325 +0,0 @@ - - ----------------------------------------------------------------------- - Psi4: An Open-Source Ab Initio Electronic Structure Package - Psi4 1.4a2.dev629 - - Git: Rev {master} 2938fc2 dirty - - - D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, - M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, - A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, - R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, - J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, - B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, - K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, - F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, - J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 - - Additional Code Authors - E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, - J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, - P. Verma, and M. H. Lechner - - Previous Authors, Complete List of Code Contributors, - and Citations for Specific Modules - https://github.com/psi4/psi4/blob/master/codemeta.json - https://github.com/psi4/psi4/graphs/contributors - http://psicode.org/psi4manual/master/introduction.html#citing-psifour - - ----------------------------------------------------------------------- - - - Psi4 started on: Saturday, 22 October 2022 01:51AM - - Process ID: 3180 - Host: n089 - PSIDATADIR: /opt/psi/4/master/share/psi4 - Memory: 500.0 MiB - Threads: 4 - - ==> Input File <== - --------------------------------------------------------------------------- -# o-Benzyne preliminary computations - -memory 14 gb - -molecule { - 0 1 - units bohr - H -0.0000000000 -1.4261040319 0.9952752756 - O 0.0000000000 0.0049657429 -0.1202980255 - H 0.0000000000 1.4211382889 0.9913663699 -} - -set { - basis 6-31g* - reference rhf - e_convergence 10 - d_convergence 10 - r_convergence 8 - maxiter 300 - freeze_core True -} - -e, wfn = energy('b3lyp', return_wfn = True) -psi4.print_out('Giraffe The Energy is %.12f \n'%(e)) --------------------------------------------------------------------------- - - Memory set to 13.039 GiB by Python driver. - -Scratch directory: /tmp/794765.4.gen6.q/ - -*** tstart() called on n089 -*** at Sat Oct 22 01:51:22 2022 - - => Loading Basis Set <= - - Name: 6-31G* - Role: ORBITAL - Keyword: BASIS - atoms 1, 3 entry H line 44 file /opt/psi/4/master/share/psi4/basis/6-31gs.gbs - atoms 2 entry O line 145 file /opt/psi/4/master/share/psi4/basis/6-31gs.gbs - - - --------------------------------------------------------- - SCF - by Justin Turney, Rob Parrish, Andy Simmonett - and Daniel G. A. Smith - RKS Reference - 4 Threads, 13351 MiB Core - --------------------------------------------------------- - - ==> Geometry <== - - Molecular point group: cs - Full point group: Cs - - Geometry (in Bohr), charge = 0, multiplicity = 1: - - Center X Y Z Mass - ------------ ----------------- ----------------- ----------------- ----------------- - H 1.430236164063 -0.990942788807 0.000000000000 1.007825032230 - O -0.000833610737 0.124630512293 0.000000000000 15.994914619570 - H -1.417006156737 -0.987033883107 0.000000000000 1.007825032230 - - Running in cs symmetry. - - Rotational constants: A = 27.12025 B = 14.73519 C = 9.54767 [cm^-1] - Rotational constants: A = 813044.72497 B = 441749.96307 C = 286232.06701 [MHz] - Nuclear repulsion = 9.203632476188968 - - Charge = 0 - Multiplicity = 1 - Electrons = 10 - Nalpha = 5 - Nbeta = 5 - - ==> Algorithm <== - - SCF Algorithm Type is DF. - DIIS enabled. - MOM disabled. - Fractional occupation disabled. - Guess Type is SAD. - Energy threshold = 1.00e-10 - Density threshold = 1.00e-10 - Integral threshold = 0.00e+00 - - ==> Primary Basis <== - - Basis Set: 6-31G* - Blend: 6-31G* - Number of shells: 10 - Number of basis function: 19 - Number of Cartesian functions: 19 - Spherical Harmonics?: false - Max angular momentum: 2 - - ==> DFT Potential <== - - => Composite Functional: B3LYP <= - - B3LYP Hyb-GGA Exchange-Correlation Functional - - P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) - - Deriv = 1 - GGA = TRUE - Meta = FALSE - - Exchange Hybrid = TRUE - MP2 Hybrid = FALSE - - => Exchange Functionals <= - - 0.0800 Slater exchange - 0.7200 Becke 88 - - => Exact (HF) Exchange <= - - 0.2000 HF - - => Correlation Functionals <= - - 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) - 0.8100 Lee, Yang & Parr - - => Molecular Quadrature <= - - Radial Scheme = TREUTLER - Pruning Scheme = NONE - Nuclear Scheme = TREUTLER - - BS radius alpha = 1 - Pruning alpha = 1 - Radial Points = 75 - Spherical Points = 302 - Total Points = 65914 - Total Blocks = 554 - Max Points = 256 - Max Functions = 19 - Weights Tolerance = 1.00E-15 - - => Loading Basis Set <= - - Name: (6-31G* AUX) - Role: JKFIT - Keyword: DF_BASIS_SCF - atoms 1, 3 entry H line 51 file /opt/psi/4/master/share/psi4/basis/cc-pvdz-jkfit.gbs - atoms 2 entry O line 221 file /opt/psi/4/master/share/psi4/basis/cc-pvdz-jkfit.gbs - - ==> Integral Setup <== - - DFHelper Memory: AOs need 0.001 GiB; user supplied 9.743 GiB. Using in-core AOs. - - ==> MemDFJK: Density-Fitted J/K Matrices <== - - J tasked: Yes - K tasked: Yes - wK tasked: No - OpenMP threads: 4 - Memory [MiB]: 9976 - Algorithm: Core - Schwarz Cutoff: 1E-12 - Mask sparsity (%): 0.0000 - Fitting Condition: 1E-10 - - => Auxiliary Basis Set <= - - Basis Set: (6-31G* AUX) - Blend: CC-PVDZ-JKFIT - Number of shells: 42 - Number of basis function: 131 - Number of Cartesian functions: 131 - Spherical Harmonics?: false - Max angular momentum: 3 - - Cached 100.0% of DFT collocation blocks in 0.036 [GiB]. - - Minimum eigenvalue in the overlap matrix is 2.2251854684E-02. - Reciprocal condition number of the overlap matrix is 4.7547262528E-03. - Using symmetric orthogonalization. - - ==> Pre-Iterations <== - - SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). - - ------------------------- - Irrep Nso Nmo - ------------------------- - A' 15 15 - A" 4 4 - ------------------------- - Total 19 19 - ------------------------- - - ==> Iterations <== - - Total Energy Delta E RMS |[F,P]| - - @DF-RKS iter SAD: -76.11695217269794 -7.61170e+01 0.00000e+00 - @DF-RKS iter 1: -76.26207376957753 -1.45122e-01 4.07735e-02 DIIS - @DF-RKS iter 2: -76.11420371470273 1.47870e-01 5.74832e-02 DIIS - @DF-RKS iter 3: -76.40860556987319 -2.94402e-01 6.13696e-04 DIIS - @DF-RKS iter 4: -76.40864828410857 -4.27142e-05 1.65575e-04 DIIS - @DF-RKS iter 5: -76.40865051763188 -2.23352e-06 3.05598e-05 DIIS - @DF-RKS iter 6: -76.40865060018641 -8.25545e-08 9.76429e-07 DIIS - @DF-RKS iter 7: -76.40865060028636 -9.99592e-11 6.55143e-08 DIIS - @DF-RKS iter 8: -76.40865060028693 -5.68434e-13 1.96436e-08 DIIS - @DF-RKS iter 9: -76.40865060028696 -2.84217e-14 2.21063e-09 DIIS - @DF-RKS iter 10: -76.40865060028690 5.68434e-14 1.04528e-10 DIIS - @DF-RKS iter 11: -76.40865060028700 -9.94760e-14 4.60498e-12 DIIS - Energy and wave function converged. - - - ==> Post-Iterations <== - - Orbital Energies [Eh] - --------------------- - - Doubly Occupied: - - 1Ap -19.135902 2Ap -1.003018 3Ap -0.522252 - 4Ap -0.372474 1App -0.291997 - - Virtual: - - 5Ap 0.065983 6Ap 0.152574 7Ap 0.778921 - 8Ap 0.871829 2App 0.890750 9Ap 0.897011 - 10Ap 1.069128 11Ap 1.194410 12Ap 1.727327 - 3App 1.743565 4App 1.778393 13Ap 2.295318 - 14Ap 2.598823 15Ap 3.558695 - - Final Occupation by Irrep: - Ap App - DOCC [ 4, 1 ] - - @DF-RKS Final Energy: -76.40865060028700 - - => Energetics <= - - Nuclear Repulsion Energy = 9.2036324761889681 - One-Electron Energy = -123.1429332108567820 - Two-Electron Energy = 45.0950956364937880 - DFT Exchange-Correlation Energy = -7.5644455021129744 - Empirical Dispersion Energy = 0.0000000000000000 - VV10 Nonlocal Energy = 0.0000000000000000 - Total Energy = -76.4086506002870038 - -Computation Completed - - -Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] - -Properties computed using the SCF density matrix - - Nuclear Dipole Moment: [e a0] - X: 0.0066 Y: -0.9809 Z: 0.0000 - - Electronic Dipole Moment: [e a0] - X: -0.0039 Y: 0.1598 Z: 0.0000 - - Dipole Moment: [e a0] - X: 0.0027 Y: -0.8211 Z: 0.0000 Total: 0.8211 - - Dipole Moment: [D] - X: 0.0068 Y: -2.0870 Z: 0.0000 Total: 2.0870 - - -*** tstop() called on n089 at Sat Oct 22 01:51:23 2022 -Module time: - user time = 3.03 seconds = 0.05 minutes - system time = 0.04 seconds = 0.00 minutes - total time = 1 seconds = 0.02 minutes -Total time: - user time = 3.03 seconds = 0.05 minutes - system time = 0.04 seconds = 0.00 minutes - total time = 1 seconds = 0.02 minutes -Giraffe The Energy is -76.408650600287 - - Psi4 stopped on: Saturday, 22 October 2022 01:51AM - Psi4 wall time for execution: 0:00:00.82 - -*** Psi4 exiting successfully. Buy a developer a beer! diff --git a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step4/DispsInit/4/timer.dat b/Example/1_H2O/psi4/CMA_0A/manual_submission/Step4/DispsInit/4/timer.dat deleted file mode 100644 index 2cc23f89..00000000 --- a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step4/DispsInit/4/timer.dat +++ /dev/null @@ -1,76 +0,0 @@ - -Host: n089 - -Timers On : Sat Oct 22 01:51:21 2022 -Timers Off: Sat Oct 22 01:51:23 2022 - -Wall Time: 1.90 seconds - - Time (seconds) -Module User System Wall Calls -V: Grid : 0.117u 0.017s 0.017w 1 calls -DFH: sparsity prep : 0.100u 0.000s 0.015w 1 calls -DFH: initialize() : 0.367u 0.017s 0.056w 1 calls -DFH: AO Construction : 0.017u 0.000s 0.001w 1 calls -DFH: AO-Met. Contraction : 0.000u 0.000s 0.000w 1 calls -HF: Form core H : 0.017u 0.000s 0.004w 1 calls -HF: Form S/X : 0.000u 0.000s 0.000w 1 calls -HF: Guess : 1.133u 0.017s 0.169w 1 calls -SAD Guess : 1.067u 0.017s 0.160w 1 calls -HF: Form G : 2.050u 0.000s 0.311w 12 calls -RV: Form V : 2.000u 0.000s 0.300w 12 calls -Properties : 0.107p 6648 calls -Functional : 0.964p 6648 calls -V_xc : 0.116p 6648 calls -JK: D : 0.000u 0.000s 0.000w 12 calls -JK: USO2AO : 0.000u 0.000s 0.000w 12 calls -JK: JK : 0.000u 0.000s 0.001w 12 calls -DFH: compute_JK() : 0.000u 0.000s 0.001w 12 calls -DFH: Grabbing AOs : 0.000u 0.000s 0.000w 12 calls -DFH: compute_J : 0.000u 0.000s 0.000w 12 calls -DFH: compute_K : 0.000u 0.000s 0.000w 12 calls -JK: AO2USO : 0.000u 0.000s 0.000w 12 calls -HF: Form F : 0.000u 0.000s 0.000w 12 calls -HF: Form D : 0.000u 0.000s 0.000w 12 calls -HF: DIIS : 0.050u 0.000s 0.006w 11 calls -DIISManager::add_entry : 0.000u 0.000s 0.001w 11 calls -DIISManager::extrapolate : 0.000u 0.000s 0.001w 11 calls -bMatrix setup : 0.000u 0.000s 0.000w 11 calls -bMatrix pseudoinverse : 0.000u 0.000s 0.000w 11 calls -New vector : 0.000u 0.000s 0.000w 11 calls -HF: Form C : 0.017u 0.000s 0.001w 11 calls - --------------------------------------------------------------------------------------- -V: Grid : 0.117u 0.017s 0.017w 1 calls -DFH: sparsity prep : 0.100u 0.000s 0.015w 1 calls -DFH: initialize() : 0.367u 0.017s 0.056w 1 calls -| DFH: AO Construction : 0.017u 0.000s 0.001w 1 calls -| DFH: AO-Met. Contraction : 0.000u 0.000s 0.000w 1 calls -HF: Form core H : 0.017u 0.000s 0.004w 1 calls -HF: Form S/X : 0.000u 0.000s 0.000w 1 calls -HF: Guess : 1.133u 0.017s 0.169w 1 calls -| SAD Guess : 1.067u 0.017s 0.160w 1 calls -HF: Form G : 2.050u 0.000s 0.311w 12 calls -| RV: Form V : 2.000u 0.000s 0.300w 12 calls -| | Properties : 0.107p 6648 calls -| | Functional : 0.964p 6648 calls -| | V_xc : 0.116p 6648 calls -| JK: D : 0.000u 0.000s 0.000w 12 calls -| JK: USO2AO : 0.000u 0.000s 0.000w 12 calls -| JK: JK : 0.000u 0.000s 0.001w 12 calls -| | DFH: compute_JK() : 0.000u 0.000s 0.001w 12 calls -| | | DFH: Grabbing AOs : 0.000u 0.000s 0.000w 12 calls -| | | DFH: compute_J : 0.000u 0.000s 0.000w 12 calls -| | | DFH: compute_K : 0.000u 0.000s 0.000w 12 calls -| JK: AO2USO : 0.000u 0.000s 0.000w 12 calls -HF: Form F : 0.000u 0.000s 0.000w 12 calls -HF: Form D : 0.000u 0.000s 0.000w 12 calls -HF: DIIS : 0.050u 0.000s 0.006w 11 calls -| DIISManager::add_entry : 0.000u 0.000s 0.001w 11 calls -| DIISManager::extrapolate : 0.000u 0.000s 0.001w 11 calls -| | bMatrix setup : 0.000u 0.000s 0.000w 11 calls -| | bMatrix pseudoinverse : 0.000u 0.000s 0.000w 11 calls -| | New vector : 0.000u 0.000s 0.000w 11 calls -HF: Form C : 0.017u 0.000s 0.001w 11 calls - -************************************************************************************** diff --git a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step4/DispsInit/5/input.dat b/Example/1_H2O/psi4/CMA_0A/manual_submission/Step4/DispsInit/5/input.dat deleted file mode 100644 index 425df4af..00000000 --- a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step4/DispsInit/5/input.dat +++ /dev/null @@ -1,24 +0,0 @@ -# o-Benzyne preliminary computations - -memory 14 gb - -molecule { - 0 1 - units bohr - H 0.0000000000 -1.4231165867 0.9965658223 - O 0.0000000000 -0.0049789132 -0.1307072976 - H 0.0000000000 1.4280954999 1.0004850952 -} - -set { - basis 6-31g* - reference rhf - e_convergence 10 - d_convergence 10 - r_convergence 8 - maxiter 300 - freeze_core True -} - -e, wfn = energy('b3lyp', return_wfn = True) -psi4.print_out('Giraffe The Energy is %.12f \n'%(e)) diff --git a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step4/DispsInit/5/output.dat b/Example/1_H2O/psi4/CMA_0A/manual_submission/Step4/DispsInit/5/output.dat deleted file mode 100644 index f3adcd3c..00000000 --- a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step4/DispsInit/5/output.dat +++ /dev/null @@ -1,325 +0,0 @@ - - ----------------------------------------------------------------------- - Psi4: An Open-Source Ab Initio Electronic Structure Package - Psi4 1.4a2.dev629 - - Git: Rev {master} 2938fc2 dirty - - - D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, - M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, - A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, - R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, - J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, - B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, - K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, - F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, - J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 - - Additional Code Authors - E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, - J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, - P. Verma, and M. H. Lechner - - Previous Authors, Complete List of Code Contributors, - and Citations for Specific Modules - https://github.com/psi4/psi4/blob/master/codemeta.json - https://github.com/psi4/psi4/graphs/contributors - http://psicode.org/psi4manual/master/introduction.html#citing-psifour - - ----------------------------------------------------------------------- - - - Psi4 started on: Saturday, 22 October 2022 01:51AM - - Process ID: 27228 - Host: n082 - PSIDATADIR: /opt/psi/4/master/share/psi4 - Memory: 500.0 MiB - Threads: 4 - - ==> Input File <== - --------------------------------------------------------------------------- -# o-Benzyne preliminary computations - -memory 14 gb - -molecule { - 0 1 - units bohr - H 0.0000000000 -1.4231165867 0.9965658223 - O 0.0000000000 -0.0049789132 -0.1307072976 - H 0.0000000000 1.4280954999 1.0004850952 -} - -set { - basis 6-31g* - reference rhf - e_convergence 10 - d_convergence 10 - r_convergence 8 - maxiter 300 - freeze_core True -} - -e, wfn = energy('b3lyp', return_wfn = True) -psi4.print_out('Giraffe The Energy is %.12f \n'%(e)) --------------------------------------------------------------------------- - - Memory set to 13.039 GiB by Python driver. - -Scratch directory: /tmp/794765.5.gen6.q/ - -*** tstart() called on n082 -*** at Sat Oct 22 01:51:37 2022 - - => Loading Basis Set <= - - Name: 6-31G* - Role: ORBITAL - Keyword: BASIS - atoms 1, 3 entry H line 44 file /opt/psi/4/master/share/psi4/basis/6-31gs.gbs - atoms 2 entry O line 145 file /opt/psi/4/master/share/psi4/basis/6-31gs.gbs - - - --------------------------------------------------------- - SCF - by Justin Turney, Rob Parrish, Andy Simmonett - and Daniel G. A. Smith - RKS Reference - 4 Threads, 13351 MiB Core - --------------------------------------------------------- - - ==> Geometry <== - - Molecular point group: cs - Full point group: Cs - - Geometry (in Bohr), charge = 0, multiplicity = 1: - - Center X Y Z Mass - ------------ ----------------- ----------------- ----------------- ----------------- - H 1.418973495160 -1.000895179060 0.000000000000 1.007825032230 - O 0.000835821660 0.126377940840 0.000000000000 15.994914619570 - H -1.432238591440 -1.004814451960 0.000000000000 1.007825032230 - - Running in cs symmetry. - - Rotational constants: A = 26.37553 B = 14.69415 C = 9.43679 [cm^-1] - Rotational constants: A = 790718.41235 B = 440519.41280 C = 282907.82137 [MHz] - Nuclear repulsion = 9.148540745930601 - - Charge = 0 - Multiplicity = 1 - Electrons = 10 - Nalpha = 5 - Nbeta = 5 - - ==> Algorithm <== - - SCF Algorithm Type is DF. - DIIS enabled. - MOM disabled. - Fractional occupation disabled. - Guess Type is SAD. - Energy threshold = 1.00e-10 - Density threshold = 1.00e-10 - Integral threshold = 0.00e+00 - - ==> Primary Basis <== - - Basis Set: 6-31G* - Blend: 6-31G* - Number of shells: 10 - Number of basis function: 19 - Number of Cartesian functions: 19 - Spherical Harmonics?: false - Max angular momentum: 2 - - ==> DFT Potential <== - - => Composite Functional: B3LYP <= - - B3LYP Hyb-GGA Exchange-Correlation Functional - - P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) - - Deriv = 1 - GGA = TRUE - Meta = FALSE - - Exchange Hybrid = TRUE - MP2 Hybrid = FALSE - - => Exchange Functionals <= - - 0.0800 Slater exchange - 0.7200 Becke 88 - - => Exact (HF) Exchange <= - - 0.2000 HF - - => Correlation Functionals <= - - 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) - 0.8100 Lee, Yang & Parr - - => Molecular Quadrature <= - - Radial Scheme = TREUTLER - Pruning Scheme = NONE - Nuclear Scheme = TREUTLER - - BS radius alpha = 1 - Pruning alpha = 1 - Radial Points = 75 - Spherical Points = 302 - Total Points = 65917 - Total Blocks = 554 - Max Points = 254 - Max Functions = 19 - Weights Tolerance = 1.00E-15 - - => Loading Basis Set <= - - Name: (6-31G* AUX) - Role: JKFIT - Keyword: DF_BASIS_SCF - atoms 1, 3 entry H line 51 file /opt/psi/4/master/share/psi4/basis/cc-pvdz-jkfit.gbs - atoms 2 entry O line 221 file /opt/psi/4/master/share/psi4/basis/cc-pvdz-jkfit.gbs - - ==> Integral Setup <== - - DFHelper Memory: AOs need 0.001 GiB; user supplied 9.743 GiB. Using in-core AOs. - - ==> MemDFJK: Density-Fitted J/K Matrices <== - - J tasked: Yes - K tasked: Yes - wK tasked: No - OpenMP threads: 4 - Memory [MiB]: 9976 - Algorithm: Core - Schwarz Cutoff: 1E-12 - Mask sparsity (%): 0.0000 - Fitting Condition: 1E-10 - - => Auxiliary Basis Set <= - - Basis Set: (6-31G* AUX) - Blend: CC-PVDZ-JKFIT - Number of shells: 42 - Number of basis function: 131 - Number of Cartesian functions: 131 - Spherical Harmonics?: false - Max angular momentum: 3 - - Cached 100.0% of DFT collocation blocks in 0.036 [GiB]. - - Minimum eigenvalue in the overlap matrix is 2.2467000923E-02. - Reciprocal condition number of the overlap matrix is 4.8122374229E-03. - Using symmetric orthogonalization. - - ==> Pre-Iterations <== - - SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). - - ------------------------- - Irrep Nso Nmo - ------------------------- - A' 15 15 - A" 4 4 - ------------------------- - Total 19 19 - ------------------------- - - ==> Iterations <== - - Total Energy Delta E RMS |[F,P]| - - @DF-RKS iter SAD: -76.11231991925276 -7.61123e+01 0.00000e+00 - @DF-RKS iter 1: -76.26250608622706 -1.50186e-01 4.06655e-02 DIIS - @DF-RKS iter 2: -76.11036199661760 1.52144e-01 5.77461e-02 DIIS - @DF-RKS iter 3: -76.40879635173771 -2.98434e-01 6.26890e-04 DIIS - @DF-RKS iter 4: -76.40884137669319 -4.50250e-05 1.68259e-04 DIIS - @DF-RKS iter 5: -76.40884368193821 -2.30525e-06 3.13716e-05 DIIS - @DF-RKS iter 6: -76.40884376948451 -8.75463e-08 1.03186e-06 DIIS - @DF-RKS iter 7: -76.40884376959602 -1.11513e-10 7.14625e-08 DIIS - @DF-RKS iter 8: -76.40884376959656 -5.40012e-13 2.14184e-08 DIIS - @DF-RKS iter 9: -76.40884376959661 -5.68434e-14 2.43086e-09 DIIS - @DF-RKS iter 10: -76.40884376959664 -2.84217e-14 1.11152e-10 DIIS - @DF-RKS iter 11: -76.40884376959661 2.84217e-14 5.02505e-12 DIIS - Energy and wave function converged. - - - ==> Post-Iterations <== - - Orbital Energies [Eh] - --------------------- - - Doubly Occupied: - - 1Ap -19.137296 2Ap -1.001029 3Ap -0.518791 - 4Ap -0.373506 1App -0.291794 - - Virtual: - - 5Ap 0.064249 6Ap 0.150301 7Ap 0.773605 - 8Ap 0.868065 2App 0.890619 9Ap 0.896646 - 10Ap 1.067010 11Ap 1.195994 12Ap 1.726597 - 3App 1.745436 4App 1.778484 13Ap 2.288067 - 14Ap 2.587309 15Ap 3.554371 - - Final Occupation by Irrep: - Ap App - DOCC [ 4, 1 ] - - @DF-RKS Final Energy: -76.40884376959661 - - => Energetics <= - - Nuclear Repulsion Energy = 9.1485407459306014 - One-Electron Energy = -123.0426830122389958 - Two-Electron Energy = 45.0452323226047753 - DFT Exchange-Correlation Energy = -7.5599338258930109 - Empirical Dispersion Energy = 0.0000000000000000 - VV10 Nonlocal Energy = 0.0000000000000000 - Total Energy = -76.4088437695966292 - -Computation Completed - - -Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] - -Properties computed using the SCF density matrix - - Nuclear Dipole Moment: [e a0] - X: -0.0066 Y: -0.9947 Z: 0.0000 - - Electronic Dipole Moment: [e a0] - X: 0.0040 Y: 0.1686 Z: 0.0000 - - Dipole Moment: [e a0] - X: -0.0026 Y: -0.8261 Z: 0.0000 Total: 0.8261 - - Dipole Moment: [D] - X: -0.0066 Y: -2.0997 Z: 0.0000 Total: 2.0998 - - -*** tstop() called on n082 at Sat Oct 22 01:51:38 2022 -Module time: - user time = 3.01 seconds = 0.05 minutes - system time = 0.05 seconds = 0.00 minutes - total time = 1 seconds = 0.02 minutes -Total time: - user time = 3.01 seconds = 0.05 minutes - system time = 0.05 seconds = 0.00 minutes - total time = 1 seconds = 0.02 minutes -Giraffe The Energy is -76.408843769597 - - Psi4 stopped on: Saturday, 22 October 2022 01:51AM - Psi4 wall time for execution: 0:00:00.81 - -*** Psi4 exiting successfully. Buy a developer a beer! diff --git a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step4/DispsInit/5/timer.dat b/Example/1_H2O/psi4/CMA_0A/manual_submission/Step4/DispsInit/5/timer.dat deleted file mode 100644 index 57702dbc..00000000 --- a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step4/DispsInit/5/timer.dat +++ /dev/null @@ -1,76 +0,0 @@ - -Host: n082 - -Timers On : Sat Oct 22 01:51:36 2022 -Timers Off: Sat Oct 22 01:51:38 2022 - -Wall Time: 1.83 seconds - - Time (seconds) -Module User System Wall Calls -V: Grid : 0.100u 0.017s 0.017w 1 calls -DFH: sparsity prep : 0.100u 0.000s 0.015w 1 calls -DFH: initialize() : 0.350u 0.017s 0.056w 1 calls -DFH: AO Construction : 0.000u 0.000s 0.001w 1 calls -DFH: AO-Met. Contraction : 0.000u 0.000s 0.000w 1 calls -HF: Form core H : 0.033u 0.000s 0.004w 1 calls -HF: Form S/X : 0.000u 0.000s 0.000w 1 calls -HF: Guess : 1.117u 0.017s 0.170w 1 calls -SAD Guess : 1.067u 0.000s 0.160w 1 calls -HF: Form G : 2.067u 0.017s 0.306w 12 calls -RV: Form V : 1.983u 0.017s 0.295w 12 calls -Properties : 0.107p 6648 calls -Functional : 0.946p 6648 calls -V_xc : 0.116p 6648 calls -JK: D : 0.000u 0.000s 0.000w 12 calls -JK: USO2AO : 0.017u 0.000s 0.000w 12 calls -JK: JK : 0.017u 0.000s 0.001w 12 calls -DFH: compute_JK() : 0.017u 0.000s 0.001w 12 calls -DFH: Grabbing AOs : 0.000u 0.000s 0.000w 12 calls -DFH: compute_J : 0.000u 0.000s 0.000w 12 calls -DFH: compute_K : 0.017u 0.000s 0.000w 12 calls -JK: AO2USO : 0.000u 0.000s 0.000w 12 calls -HF: Form F : 0.000u 0.000s 0.000w 12 calls -HF: Form D : 0.000u 0.000s 0.000w 12 calls -HF: DIIS : 0.033u 0.000s 0.006w 11 calls -DIISManager::add_entry : 0.017u 0.000s 0.001w 11 calls -DIISManager::extrapolate : 0.000u 0.000s 0.001w 11 calls -bMatrix setup : 0.000u 0.000s 0.000w 11 calls -bMatrix pseudoinverse : 0.000u 0.000s 0.000w 11 calls -New vector : 0.000u 0.000s 0.000w 11 calls -HF: Form C : 0.000u 0.000s 0.001w 11 calls - --------------------------------------------------------------------------------------- -V: Grid : 0.100u 0.017s 0.017w 1 calls -DFH: sparsity prep : 0.100u 0.000s 0.015w 1 calls -DFH: initialize() : 0.350u 0.017s 0.056w 1 calls -| DFH: AO Construction : 0.000u 0.000s 0.001w 1 calls -| DFH: AO-Met. Contraction : 0.000u 0.000s 0.000w 1 calls -HF: Form core H : 0.033u 0.000s 0.004w 1 calls -HF: Form S/X : 0.000u 0.000s 0.000w 1 calls -HF: Guess : 1.117u 0.017s 0.170w 1 calls -| SAD Guess : 1.067u 0.000s 0.160w 1 calls -HF: Form G : 2.067u 0.017s 0.306w 12 calls -| RV: Form V : 1.983u 0.017s 0.295w 12 calls -| | Properties : 0.107p 6648 calls -| | Functional : 0.946p 6648 calls -| | V_xc : 0.116p 6648 calls -| JK: D : 0.000u 0.000s 0.000w 12 calls -| JK: USO2AO : 0.017u 0.000s 0.000w 12 calls -| JK: JK : 0.017u 0.000s 0.001w 12 calls -| | DFH: compute_JK() : 0.017u 0.000s 0.001w 12 calls -| | | DFH: Grabbing AOs : 0.000u 0.000s 0.000w 12 calls -| | | DFH: compute_J : 0.000u 0.000s 0.000w 12 calls -| | | DFH: compute_K : 0.017u 0.000s 0.000w 12 calls -| JK: AO2USO : 0.000u 0.000s 0.000w 12 calls -HF: Form F : 0.000u 0.000s 0.000w 12 calls -HF: Form D : 0.000u 0.000s 0.000w 12 calls -HF: DIIS : 0.033u 0.000s 0.006w 11 calls -| DIISManager::add_entry : 0.017u 0.000s 0.001w 11 calls -| DIISManager::extrapolate : 0.000u 0.000s 0.001w 11 calls -| | bMatrix setup : 0.000u 0.000s 0.000w 11 calls -| | bMatrix pseudoinverse : 0.000u 0.000s 0.000w 11 calls -| | New vector : 0.000u 0.000s 0.000w 11 calls -HF: Form C : 0.000u 0.000s 0.001w 11 calls - -************************************************************************************** diff --git a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step4/DispsInit/6/input.dat b/Example/1_H2O/psi4/CMA_0A/manual_submission/Step4/DispsInit/6/input.dat deleted file mode 100644 index 84b860a1..00000000 --- a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step4/DispsInit/6/input.dat +++ /dev/null @@ -1,24 +0,0 @@ -# o-Benzyne preliminary computations - -memory 14 gb - -molecule { - 0 1 - units bohr - H 0.0000000000 -1.4314233748 0.9923195010 - O 0.0000000000 -0.0000000000 -0.1182953820 - H 0.0000000000 1.4314233748 0.9923195010 -} - -set { - basis 6-31g* - reference rhf - e_convergence 10 - d_convergence 10 - r_convergence 8 - maxiter 300 - freeze_core True -} - -e, wfn = energy('b3lyp', return_wfn = True) -psi4.print_out('Giraffe The Energy is %.12f \n'%(e)) diff --git a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step4/DispsInit/6/output.dat b/Example/1_H2O/psi4/CMA_0A/manual_submission/Step4/DispsInit/6/output.dat deleted file mode 100644 index fc47c0c1..00000000 --- a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step4/DispsInit/6/output.dat +++ /dev/null @@ -1,326 +0,0 @@ - - ----------------------------------------------------------------------- - Psi4: An Open-Source Ab Initio Electronic Structure Package - Psi4 1.4a2.dev629 - - Git: Rev {master} 2938fc2 dirty - - - D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, - M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, - A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, - R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, - J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, - B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, - K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, - F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, - J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 - - Additional Code Authors - E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, - J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, - P. Verma, and M. H. Lechner - - Previous Authors, Complete List of Code Contributors, - and Citations for Specific Modules - https://github.com/psi4/psi4/blob/master/codemeta.json - https://github.com/psi4/psi4/graphs/contributors - http://psicode.org/psi4manual/master/introduction.html#citing-psifour - - ----------------------------------------------------------------------- - - - Psi4 started on: Saturday, 22 October 2022 01:51AM - - Process ID: 21224 - Host: n091 - PSIDATADIR: /opt/psi/4/master/share/psi4 - Memory: 500.0 MiB - Threads: 4 - - ==> Input File <== - --------------------------------------------------------------------------- -# o-Benzyne preliminary computations - -memory 14 gb - -molecule { - 0 1 - units bohr - H 0.0000000000 -1.4314233748 0.9923195010 - O 0.0000000000 -0.0000000000 -0.1182953820 - H 0.0000000000 1.4314233748 0.9923195010 -} - -set { - basis 6-31g* - reference rhf - e_convergence 10 - d_convergence 10 - r_convergence 8 - maxiter 300 - freeze_core True -} - -e, wfn = energy('b3lyp', return_wfn = True) -psi4.print_out('Giraffe The Energy is %.12f \n'%(e)) --------------------------------------------------------------------------- - - Memory set to 13.039 GiB by Python driver. - -Scratch directory: /tmp/794765.6.gen6.q/ - -*** tstart() called on n091 -*** at Sat Oct 22 01:51:36 2022 - - => Loading Basis Set <= - - Name: 6-31G* - Role: ORBITAL - Keyword: BASIS - atoms 1, 3 entry H line 44 file /opt/psi/4/master/share/psi4/basis/6-31gs.gbs - atoms 2 entry O line 145 file /opt/psi/4/master/share/psi4/basis/6-31gs.gbs - - - --------------------------------------------------------- - SCF - by Justin Turney, Rob Parrish, Andy Simmonett - and Daniel G. A. Smith - RKS Reference - 4 Threads, 13351 MiB Core - --------------------------------------------------------- - - ==> Geometry <== - - Molecular point group: c2v - Full point group: C2v - - Geometry (in Bohr), charge = 0, multiplicity = 1: - - Center X Y Z Mass - ------------ ----------------- ----------------- ----------------- ----------------- - H 0.000000000000 -1.431423374800 0.986320559097 1.007825032230 - O 0.000000000000 0.000000000000 -0.124294323903 15.994914619570 - H -0.000000000000 1.431423374800 0.986320559097 1.007825032230 - - Running in c2v symmetry. - - Rotational constants: A = 27.26450 B = 14.57615 C = 9.49821 [cm^-1] - Rotational constants: A = 817369.11267 B = 436982.03951 C = 284749.30745 [MHz] - Nuclear repulsion = 9.180542864156005 - - Charge = 0 - Multiplicity = 1 - Electrons = 10 - Nalpha = 5 - Nbeta = 5 - - ==> Algorithm <== - - SCF Algorithm Type is DF. - DIIS enabled. - MOM disabled. - Fractional occupation disabled. - Guess Type is SAD. - Energy threshold = 1.00e-10 - Density threshold = 1.00e-10 - Integral threshold = 0.00e+00 - - ==> Primary Basis <== - - Basis Set: 6-31G* - Blend: 6-31G* - Number of shells: 10 - Number of basis function: 19 - Number of Cartesian functions: 19 - Spherical Harmonics?: false - Max angular momentum: 2 - - ==> DFT Potential <== - - => Composite Functional: B3LYP <= - - B3LYP Hyb-GGA Exchange-Correlation Functional - - P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) - - Deriv = 1 - GGA = TRUE - Meta = FALSE - - Exchange Hybrid = TRUE - MP2 Hybrid = FALSE - - => Exchange Functionals <= - - 0.0800 Slater exchange - 0.7200 Becke 88 - - => Exact (HF) Exchange <= - - 0.2000 HF - - => Correlation Functionals <= - - 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) - 0.8100 Lee, Yang & Parr - - => Molecular Quadrature <= - - Radial Scheme = TREUTLER - Pruning Scheme = NONE - Nuclear Scheme = TREUTLER - - BS radius alpha = 1 - Pruning alpha = 1 - Radial Points = 75 - Spherical Points = 302 - Total Points = 65914 - Total Blocks = 548 - Max Points = 253 - Max Functions = 19 - Weights Tolerance = 1.00E-15 - - => Loading Basis Set <= - - Name: (6-31G* AUX) - Role: JKFIT - Keyword: DF_BASIS_SCF - atoms 1, 3 entry H line 51 file /opt/psi/4/master/share/psi4/basis/cc-pvdz-jkfit.gbs - atoms 2 entry O line 221 file /opt/psi/4/master/share/psi4/basis/cc-pvdz-jkfit.gbs - - ==> Integral Setup <== - - DFHelper Memory: AOs need 0.001 GiB; user supplied 9.743 GiB. Using in-core AOs. - - ==> MemDFJK: Density-Fitted J/K Matrices <== - - J tasked: Yes - K tasked: Yes - wK tasked: No - OpenMP threads: 4 - Memory [MiB]: 9976 - Algorithm: Core - Schwarz Cutoff: 1E-12 - Mask sparsity (%): 0.0000 - Fitting Condition: 1E-10 - - => Auxiliary Basis Set <= - - Basis Set: (6-31G* AUX) - Blend: CC-PVDZ-JKFIT - Number of shells: 42 - Number of basis function: 131 - Number of Cartesian functions: 131 - Spherical Harmonics?: false - Max angular momentum: 3 - - Cached 100.0% of DFT collocation blocks in 0.036 [GiB]. - - Minimum eigenvalue in the overlap matrix is 2.1551764331E-02. - Reciprocal condition number of the overlap matrix is 5.0432981088E-03. - Using symmetric orthogonalization. - - ==> Pre-Iterations <== - - SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). - - ------------------------- - Irrep Nso Nmo - ------------------------- - A1 10 10 - A2 1 1 - B1 3 3 - B2 5 5 - ------------------------- - Total 19 19 - ------------------------- - - ==> Iterations <== - - Total Energy Delta E RMS |[F,P]| - - @DF-RKS iter SAD: -76.11476080476172 -7.61148e+01 0.00000e+00 - @DF-RKS iter 1: -76.26228878452667 -1.47528e-01 5.44341e-02 DIIS - @DF-RKS iter 2: -76.11330547588206 1.48983e-01 7.68912e-02 DIIS - @DF-RKS iter 3: -76.40872421770035 -2.95419e-01 8.31296e-04 DIIS - @DF-RKS iter 4: -76.40876804112590 -4.38234e-05 2.23470e-04 DIIS - @DF-RKS iter 5: -76.40877032216407 -2.28104e-06 4.11564e-05 DIIS - @DF-RKS iter 6: -76.40877040613229 -8.39682e-08 1.29439e-06 DIIS - @DF-RKS iter 7: -76.40877040623199 -9.97034e-11 5.89891e-08 DIIS - @DF-RKS iter 8: -76.40877040623236 -3.69482e-13 8.07773e-09 DIIS - @DF-RKS iter 9: -76.40877040623235 1.42109e-14 4.54419e-10 DIIS - @DF-RKS iter 10: -76.40877040623232 2.84217e-14 1.07224e-11 DIIS - Energy and wave function converged. - - - ==> Post-Iterations <== - - Orbital Energies [Eh] - --------------------- - - Doubly Occupied: - - 1A1 -19.136060 2A1 -1.001581 1B2 -0.522164 - 3A1 -0.371382 1B1 -0.291669 - - Virtual: - - 4A1 0.065455 2B2 0.151866 3B2 0.779737 - 5A1 0.868669 2B1 0.890877 6A1 0.895734 - 4B2 1.068917 7A1 1.192411 8A1 1.729239 - 1A2 1.743729 3B1 1.779301 9A1 2.292844 - 5B2 2.595413 10A1 3.558343 - - Final Occupation by Irrep: - A1 A2 B1 B2 - DOCC [ 3, 0, 1, 1 ] - - @DF-RKS Final Energy: -76.40877040623232 - - => Energetics <= - - Nuclear Repulsion Energy = 9.1805428641560045 - One-Electron Energy = -123.1037593790868812 - Two-Electron Energy = 45.0771579810627969 - DFT Exchange-Correlation Energy = -7.5627118723642486 - Empirical Dispersion Energy = 0.0000000000000000 - VV10 Nonlocal Energy = 0.0000000000000000 - Total Energy = -76.4087704062323212 - -Computation Completed - - -Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] - -Properties computed using the SCF density matrix - - Nuclear Dipole Moment: [e a0] - X: 0.0000 Y: 0.0000 Z: 0.9783 - - Electronic Dipole Moment: [e a0] - X: 0.0000 Y: 0.0000 Z: -0.1596 - - Dipole Moment: [e a0] - X: 0.0000 Y: 0.0000 Z: 0.8187 Total: 0.8187 - - Dipole Moment: [D] - X: 0.0000 Y: 0.0000 Z: 2.0808 Total: 2.0808 - - -*** tstop() called on n091 at Sat Oct 22 01:51:37 2022 -Module time: - user time = 3.29 seconds = 0.05 minutes - system time = 0.03 seconds = 0.00 minutes - total time = 1 seconds = 0.02 minutes -Total time: - user time = 3.29 seconds = 0.05 minutes - system time = 0.03 seconds = 0.00 minutes - total time = 1 seconds = 0.02 minutes -Giraffe The Energy is -76.408770406232 - - Psi4 stopped on: Saturday, 22 October 2022 01:51AM - Psi4 wall time for execution: 0:00:00.91 - -*** Psi4 exiting successfully. Buy a developer a beer! diff --git a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step4/DispsInit/6/timer.dat b/Example/1_H2O/psi4/CMA_0A/manual_submission/Step4/DispsInit/6/timer.dat deleted file mode 100644 index 69777dda..00000000 --- a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step4/DispsInit/6/timer.dat +++ /dev/null @@ -1,76 +0,0 @@ - -Host: n091 - -Timers On : Sat Oct 22 01:51:36 2022 -Timers Off: Sat Oct 22 01:51:37 2022 - -Wall Time: 1.75 seconds - - Time (seconds) -Module User System Wall Calls -V: Grid : 0.133u 0.000s 0.021w 1 calls -DFH: sparsity prep : 0.117u 0.000s 0.017w 1 calls -DFH: initialize() : 0.300u 0.000s 0.063w 1 calls -DFH: AO Construction : 0.000u 0.000s 0.001w 1 calls -DFH: AO-Met. Contraction : 0.000u 0.000s 0.000w 1 calls -HF: Form core H : 0.033u 0.000s 0.004w 1 calls -HF: Form S/X : 0.000u 0.000s 0.000w 1 calls -HF: Guess : 1.150u 0.017s 0.174w 1 calls -SAD Guess : 1.083u 0.017s 0.164w 1 calls -HF: Form G : 2.217u 0.000s 0.333w 11 calls -RV: Form V : 2.150u 0.000s 0.322w 11 calls -Properties : 0.127p 6028 calls -Functional : 1.014p 6028 calls -V_xc : 0.132p 6028 calls -JK: D : 0.000u 0.000s 0.000w 11 calls -JK: USO2AO : 0.000u 0.000s 0.000w 11 calls -JK: JK : 0.000u 0.000s 0.001w 11 calls -DFH: compute_JK() : 0.000u 0.000s 0.001w 11 calls -DFH: Grabbing AOs : 0.000u 0.000s 0.000w 11 calls -DFH: compute_J : 0.000u 0.000s 0.000w 11 calls -DFH: compute_K : 0.000u 0.000s 0.000w 11 calls -JK: AO2USO : 0.000u 0.000s 0.000w 11 calls -HF: Form F : 0.000u 0.000s 0.000w 11 calls -HF: Form D : 0.000u 0.000s 0.000w 11 calls -HF: DIIS : 0.033u 0.000s 0.006w 10 calls -DIISManager::add_entry : 0.017u 0.000s 0.001w 10 calls -DIISManager::extrapolate : 0.000u 0.000s 0.001w 10 calls -bMatrix setup : 0.000u 0.000s 0.000w 10 calls -bMatrix pseudoinverse : 0.000u 0.000s 0.000w 10 calls -New vector : 0.000u 0.000s 0.000w 10 calls -HF: Form C : 0.000u 0.000s 0.000w 10 calls - --------------------------------------------------------------------------------------- -V: Grid : 0.133u 0.000s 0.021w 1 calls -DFH: sparsity prep : 0.117u 0.000s 0.017w 1 calls -DFH: initialize() : 0.300u 0.000s 0.063w 1 calls -| DFH: AO Construction : 0.000u 0.000s 0.001w 1 calls -| DFH: AO-Met. Contraction : 0.000u 0.000s 0.000w 1 calls -HF: Form core H : 0.033u 0.000s 0.004w 1 calls -HF: Form S/X : 0.000u 0.000s 0.000w 1 calls -HF: Guess : 1.150u 0.017s 0.174w 1 calls -| SAD Guess : 1.083u 0.017s 0.164w 1 calls -HF: Form G : 2.217u 0.000s 0.333w 11 calls -| RV: Form V : 2.150u 0.000s 0.322w 11 calls -| | Properties : 0.127p 6028 calls -| | Functional : 1.014p 6028 calls -| | V_xc : 0.132p 6028 calls -| JK: D : 0.000u 0.000s 0.000w 11 calls -| JK: USO2AO : 0.000u 0.000s 0.000w 11 calls -| JK: JK : 0.000u 0.000s 0.001w 11 calls -| | DFH: compute_JK() : 0.000u 0.000s 0.001w 11 calls -| | | DFH: Grabbing AOs : 0.000u 0.000s 0.000w 11 calls -| | | DFH: compute_J : 0.000u 0.000s 0.000w 11 calls -| | | DFH: compute_K : 0.000u 0.000s 0.000w 11 calls -| JK: AO2USO : 0.000u 0.000s 0.000w 11 calls -HF: Form F : 0.000u 0.000s 0.000w 11 calls -HF: Form D : 0.000u 0.000s 0.000w 11 calls -HF: DIIS : 0.033u 0.000s 0.006w 10 calls -| DIISManager::add_entry : 0.017u 0.000s 0.001w 10 calls -| DIISManager::extrapolate : 0.000u 0.000s 0.001w 10 calls -| | bMatrix setup : 0.000u 0.000s 0.000w 10 calls -| | bMatrix pseudoinverse : 0.000u 0.000s 0.000w 10 calls -| | New vector : 0.000u 0.000s 0.000w 10 calls -HF: Form C : 0.000u 0.000s 0.000w 10 calls - -************************************************************************************** diff --git a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step4/DispsInit/7/input.dat b/Example/1_H2O/psi4/CMA_0A/manual_submission/Step4/DispsInit/7/input.dat deleted file mode 100644 index 16483a96..00000000 --- a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step4/DispsInit/7/input.dat +++ /dev/null @@ -1,24 +0,0 @@ -# o-Benzyne preliminary computations - -memory 14 gb - -molecule { - 0 1 - units bohr - H -0.0000000000 -1.4177461021 0.9995150687 - O 0.0000000000 0.0000000000 -0.1326865174 - H 0.0000000000 1.4177461021 0.9995150687 -} - -set { - basis 6-31g* - reference rhf - e_convergence 10 - d_convergence 10 - r_convergence 8 - maxiter 300 - freeze_core True -} - -e, wfn = energy('b3lyp', return_wfn = True) -psi4.print_out('Giraffe The Energy is %.12f \n'%(e)) diff --git a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step4/DispsInit/7/output.dat b/Example/1_H2O/psi4/CMA_0A/manual_submission/Step4/DispsInit/7/output.dat deleted file mode 100644 index 1125dc7d..00000000 --- a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step4/DispsInit/7/output.dat +++ /dev/null @@ -1,326 +0,0 @@ - - ----------------------------------------------------------------------- - Psi4: An Open-Source Ab Initio Electronic Structure Package - Psi4 1.4a2.dev629 - - Git: Rev {master} 2938fc2 dirty - - - D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, - M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, - A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, - R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, - J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, - B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, - K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, - F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, - J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 - - Additional Code Authors - E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, - J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, - P. Verma, and M. H. Lechner - - Previous Authors, Complete List of Code Contributors, - and Citations for Specific Modules - https://github.com/psi4/psi4/blob/master/codemeta.json - https://github.com/psi4/psi4/graphs/contributors - http://psicode.org/psi4manual/master/introduction.html#citing-psifour - - ----------------------------------------------------------------------- - - - Psi4 started on: Saturday, 22 October 2022 01:51AM - - Process ID: 27321 - Host: n082 - PSIDATADIR: /opt/psi/4/master/share/psi4 - Memory: 500.0 MiB - Threads: 4 - - ==> Input File <== - --------------------------------------------------------------------------- -# o-Benzyne preliminary computations - -memory 14 gb - -molecule { - 0 1 - units bohr - H -0.0000000000 -1.4177461021 0.9995150687 - O 0.0000000000 0.0000000000 -0.1326865174 - H 0.0000000000 1.4177461021 0.9995150687 -} - -set { - basis 6-31g* - reference rhf - e_convergence 10 - d_convergence 10 - r_convergence 8 - maxiter 300 - freeze_core True -} - -e, wfn = energy('b3lyp', return_wfn = True) -psi4.print_out('Giraffe The Energy is %.12f \n'%(e)) --------------------------------------------------------------------------- - - Memory set to 13.039 GiB by Python driver. - -Scratch directory: /tmp/794765.7.gen6.q/ - -*** tstart() called on n082 -*** at Sat Oct 22 01:51:52 2022 - - => Loading Basis Set <= - - Name: 6-31G* - Role: ORBITAL - Keyword: BASIS - atoms 1, 3 entry H line 44 file /opt/psi/4/master/share/psi4/basis/6-31gs.gbs - atoms 2 entry O line 145 file /opt/psi/4/master/share/psi4/basis/6-31gs.gbs - - - --------------------------------------------------------- - SCF - by Justin Turney, Rob Parrish, Andy Simmonett - and Daniel G. A. Smith - RKS Reference - 4 Threads, 13351 MiB Core - --------------------------------------------------------- - - ==> Geometry <== - - Molecular point group: c2v - Full point group: C2v - - Geometry (in Bohr), charge = 0, multiplicity = 1: - - Center X Y Z Mass - ------------ ----------------- ----------------- ----------------- ----------------- - H 0.000000000000 -1.417746102100 1.005491389055 1.007825032230 - O 0.000000000000 0.000000000000 -0.126710197045 15.994914619570 - H -0.000000000000 1.417746102100 1.005491389055 1.007825032230 - - Running in c2v symmetry. - - Rotational constants: A = 26.23475 B = 14.85875 C = 9.48606 [cm^-1] - Rotational constants: A = 786498.10830 B = 445454.01035 C = 284385.02696 [MHz] - Nuclear repulsion = 9.171232819072490 - - Charge = 0 - Multiplicity = 1 - Electrons = 10 - Nalpha = 5 - Nbeta = 5 - - ==> Algorithm <== - - SCF Algorithm Type is DF. - DIIS enabled. - MOM disabled. - Fractional occupation disabled. - Guess Type is SAD. - Energy threshold = 1.00e-10 - Density threshold = 1.00e-10 - Integral threshold = 0.00e+00 - - ==> Primary Basis <== - - Basis Set: 6-31G* - Blend: 6-31G* - Number of shells: 10 - Number of basis function: 19 - Number of Cartesian functions: 19 - Spherical Harmonics?: false - Max angular momentum: 2 - - ==> DFT Potential <== - - => Composite Functional: B3LYP <= - - B3LYP Hyb-GGA Exchange-Correlation Functional - - P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) - - Deriv = 1 - GGA = TRUE - Meta = FALSE - - Exchange Hybrid = TRUE - MP2 Hybrid = FALSE - - => Exchange Functionals <= - - 0.0800 Slater exchange - 0.7200 Becke 88 - - => Exact (HF) Exchange <= - - 0.2000 HF - - => Correlation Functionals <= - - 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) - 0.8100 Lee, Yang & Parr - - => Molecular Quadrature <= - - Radial Scheme = TREUTLER - Pruning Scheme = NONE - Nuclear Scheme = TREUTLER - - BS radius alpha = 1 - Pruning alpha = 1 - Radial Points = 75 - Spherical Points = 302 - Total Points = 65914 - Total Blocks = 550 - Max Points = 254 - Max Functions = 19 - Weights Tolerance = 1.00E-15 - - => Loading Basis Set <= - - Name: (6-31G* AUX) - Role: JKFIT - Keyword: DF_BASIS_SCF - atoms 1, 3 entry H line 51 file /opt/psi/4/master/share/psi4/basis/cc-pvdz-jkfit.gbs - atoms 2 entry O line 221 file /opt/psi/4/master/share/psi4/basis/cc-pvdz-jkfit.gbs - - ==> Integral Setup <== - - DFHelper Memory: AOs need 0.001 GiB; user supplied 9.743 GiB. Using in-core AOs. - - ==> MemDFJK: Density-Fitted J/K Matrices <== - - J tasked: Yes - K tasked: Yes - wK tasked: No - OpenMP threads: 4 - Memory [MiB]: 9976 - Algorithm: Core - Schwarz Cutoff: 1E-12 - Mask sparsity (%): 0.0000 - Fitting Condition: 1E-10 - - => Auxiliary Basis Set <= - - Basis Set: (6-31G* AUX) - Blend: CC-PVDZ-JKFIT - Number of shells: 42 - Number of basis function: 131 - Number of Cartesian functions: 131 - Spherical Harmonics?: false - Max angular momentum: 3 - - Cached 100.0% of DFT collocation blocks in 0.036 [GiB]. - - Minimum eigenvalue in the overlap matrix is 2.1588011263E-02. - Reciprocal condition number of the overlap matrix is 5.0557129724E-03. - Using symmetric orthogonalization. - - ==> Pre-Iterations <== - - SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). - - ------------------------- - Irrep Nso Nmo - ------------------------- - A1 10 10 - A2 1 1 - B1 3 3 - B2 5 5 - ------------------------- - Total 19 19 - ------------------------- - - ==> Iterations <== - - Total Energy Delta E RMS |[F,P]| - - @DF-RKS iter SAD: -76.11456888051327 -7.61146e+01 0.00000e+00 - @DF-RKS iter 1: -76.26238113246367 -1.47812e-01 5.43722e-02 DIIS - @DF-RKS iter 2: -76.11141480373776 1.50966e-01 7.70583e-02 DIIS - @DF-RKS iter 3: -76.40873537467242 -2.97321e-01 8.26128e-04 DIIS - @DF-RKS iter 4: -76.40877923626768 -4.38616e-05 2.22428e-04 DIIS - @DF-RKS iter 5: -76.40878149009906 -2.25383e-06 4.15550e-05 DIIS - @DF-RKS iter 6: -76.40878157605582 -8.59568e-08 1.36694e-06 DIIS - @DF-RKS iter 7: -76.40878157616510 -1.09281e-10 6.28466e-08 DIIS - @DF-RKS iter 8: -76.40878157616547 -3.69482e-13 8.24785e-09 DIIS - @DF-RKS iter 9: -76.40878157616547 0.00000e+00 4.59942e-10 DIIS - @DF-RKS iter 10: -76.40878157616547 0.00000e+00 1.10924e-11 DIIS - Energy and wave function converged. - - - ==> Post-Iterations <== - - Orbital Energies [Eh] - --------------------- - - Doubly Occupied: - - 1A1 -19.137138 2A1 -1.002437 1B2 -0.518858 - 3A1 -0.374599 1B1 -0.292114 - - Virtual: - - 4A1 0.064804 2B2 0.150995 3B2 0.772997 - 5A1 0.870814 2B1 0.890494 6A1 0.898006 - 4B2 1.067174 7A1 1.198021 8A1 1.724710 - 1A2 1.745291 3B1 1.777571 9A1 2.290964 - 5B2 2.590211 10A1 3.554677 - - Final Occupation by Irrep: - A1 A2 B1 B2 - DOCC [ 3, 0, 1, 1 ] - - @DF-RKS Final Energy: -76.40878157616547 - - => Energetics <= - - Nuclear Repulsion Energy = 9.1712328190724897 - One-Electron Energy = -123.0813130954868768 - Two-Electron Energy = 45.0629315021896204 - DFT Exchange-Correlation Energy = -7.5616328019406867 - Empirical Dispersion Energy = 0.0000000000000000 - VV10 Nonlocal Energy = 0.0000000000000000 - Total Energy = -76.4087815761654525 - -Computation Completed - - -Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] - -Properties computed using the SCF density matrix - - Nuclear Dipole Moment: [e a0] - X: 0.0000 Y: 0.0000 Z: 0.9973 - - Electronic Dipole Moment: [e a0] - X: 0.0000 Y: 0.0000 Z: -0.1688 - - Dipole Moment: [e a0] - X: 0.0000 Y: 0.0000 Z: 0.8285 Total: 0.8285 - - Dipole Moment: [D] - X: 0.0000 Y: 0.0000 Z: 2.1059 Total: 2.1059 - - -*** tstop() called on n082 at Sat Oct 22 01:51:53 2022 -Module time: - user time = 2.96 seconds = 0.05 minutes - system time = 0.04 seconds = 0.00 minutes - total time = 1 seconds = 0.02 minutes -Total time: - user time = 2.96 seconds = 0.05 minutes - system time = 0.04 seconds = 0.00 minutes - total time = 1 seconds = 0.02 minutes -Giraffe The Energy is -76.408781576165 - - Psi4 stopped on: Saturday, 22 October 2022 01:51AM - Psi4 wall time for execution: 0:00:00.85 - -*** Psi4 exiting successfully. Buy a developer a beer! diff --git a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step4/DispsInit/7/timer.dat b/Example/1_H2O/psi4/CMA_0A/manual_submission/Step4/DispsInit/7/timer.dat deleted file mode 100644 index e0604bea..00000000 --- a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step4/DispsInit/7/timer.dat +++ /dev/null @@ -1,76 +0,0 @@ - -Host: n082 - -Timers On : Sat Oct 22 01:51:51 2022 -Timers Off: Sat Oct 22 01:51:53 2022 - -Wall Time: 1.82 seconds - - Time (seconds) -Module User System Wall Calls -V: Grid : 0.117u 0.017s 0.017w 1 calls -DFH: sparsity prep : 0.100u 0.000s 0.015w 1 calls -DFH: initialize() : 0.350u 0.017s 0.056w 1 calls -DFH: AO Construction : 0.000u 0.000s 0.001w 1 calls -DFH: AO-Met. Contraction : 0.000u 0.000s 0.000w 1 calls -HF: Form core H : 0.017u 0.000s 0.004w 1 calls -HF: Form S/X : 0.000u 0.000s 0.000w 1 calls -HF: Guess : 1.117u 0.017s 0.170w 1 calls -SAD Guess : 1.050u 0.017s 0.160w 1 calls -HF: Form G : 1.883u 0.000s 0.281w 11 calls -RV: Form V : 1.783u 0.000s 0.270w 11 calls -Properties : 0.098p 6050 calls -Functional : 0.864p 6050 calls -V_xc : 0.107p 6050 calls -JK: D : 0.000u 0.000s 0.000w 11 calls -JK: USO2AO : 0.000u 0.000s 0.000w 11 calls -JK: JK : 0.000u 0.000s 0.001w 11 calls -DFH: compute_JK() : 0.000u 0.000s 0.001w 11 calls -DFH: Grabbing AOs : 0.000u 0.000s 0.000w 11 calls -DFH: compute_J : 0.000u 0.000s 0.000w 11 calls -DFH: compute_K : 0.000u 0.000s 0.000w 11 calls -JK: AO2USO : 0.000u 0.000s 0.000w 11 calls -HF: Form F : 0.000u 0.000s 0.000w 11 calls -HF: Form D : 0.000u 0.000s 0.000w 11 calls -HF: DIIS : 0.050u 0.000s 0.006w 10 calls -DIISManager::add_entry : 0.017u 0.000s 0.002w 10 calls -DIISManager::extrapolate : 0.000u 0.000s 0.001w 10 calls -bMatrix setup : 0.000u 0.000s 0.000w 10 calls -bMatrix pseudoinverse : 0.000u 0.000s 0.000w 10 calls -New vector : 0.000u 0.000s 0.000w 10 calls -HF: Form C : 0.000u 0.000s 0.000w 10 calls - --------------------------------------------------------------------------------------- -V: Grid : 0.117u 0.017s 0.017w 1 calls -DFH: sparsity prep : 0.100u 0.000s 0.015w 1 calls -DFH: initialize() : 0.350u 0.017s 0.056w 1 calls -| DFH: AO Construction : 0.000u 0.000s 0.001w 1 calls -| DFH: AO-Met. Contraction : 0.000u 0.000s 0.000w 1 calls -HF: Form core H : 0.017u 0.000s 0.004w 1 calls -HF: Form S/X : 0.000u 0.000s 0.000w 1 calls -HF: Guess : 1.117u 0.017s 0.170w 1 calls -| SAD Guess : 1.050u 0.017s 0.160w 1 calls -HF: Form G : 1.883u 0.000s 0.281w 11 calls -| RV: Form V : 1.783u 0.000s 0.270w 11 calls -| | Properties : 0.098p 6050 calls -| | Functional : 0.864p 6050 calls -| | V_xc : 0.107p 6050 calls -| JK: D : 0.000u 0.000s 0.000w 11 calls -| JK: USO2AO : 0.000u 0.000s 0.000w 11 calls -| JK: JK : 0.000u 0.000s 0.001w 11 calls -| | DFH: compute_JK() : 0.000u 0.000s 0.001w 11 calls -| | | DFH: Grabbing AOs : 0.000u 0.000s 0.000w 11 calls -| | | DFH: compute_J : 0.000u 0.000s 0.000w 11 calls -| | | DFH: compute_K : 0.000u 0.000s 0.000w 11 calls -| JK: AO2USO : 0.000u 0.000s 0.000w 11 calls -HF: Form F : 0.000u 0.000s 0.000w 11 calls -HF: Form D : 0.000u 0.000s 0.000w 11 calls -HF: DIIS : 0.050u 0.000s 0.006w 10 calls -| DIISManager::add_entry : 0.017u 0.000s 0.002w 10 calls -| DIISManager::extrapolate : 0.000u 0.000s 0.001w 10 calls -| | bMatrix setup : 0.000u 0.000s 0.000w 10 calls -| | bMatrix pseudoinverse : 0.000u 0.000s 0.000w 10 calls -| | New vector : 0.000u 0.000s 0.000w 10 calls -HF: Form C : 0.000u 0.000s 0.000w 10 calls - -************************************************************************************** diff --git a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step4/DispsInit/8/input.dat b/Example/1_H2O/psi4/CMA_0A/manual_submission/Step4/DispsInit/8/input.dat deleted file mode 100644 index ae97690e..00000000 --- a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step4/DispsInit/8/input.dat +++ /dev/null @@ -1,24 +0,0 @@ -# o-Benzyne preliminary computations - -memory 14 gb - -molecule { - 0 1 - units bohr - H -0.0000000000 -1.4271169322 0.9978774440 - O 0.0000000000 0.0049723254 -0.1254971809 - H 0.0000000000 1.4221446069 0.9939633569 -} - -set { - basis 6-31g* - reference rhf - e_convergence 10 - d_convergence 10 - r_convergence 8 - maxiter 300 - freeze_core True -} - -e, wfn = energy('b3lyp', return_wfn = True) -psi4.print_out('Giraffe The Energy is %.12f \n'%(e)) diff --git a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step4/DispsInit/8/output.dat b/Example/1_H2O/psi4/CMA_0A/manual_submission/Step4/DispsInit/8/output.dat deleted file mode 100644 index f72891c8..00000000 --- a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step4/DispsInit/8/output.dat +++ /dev/null @@ -1,325 +0,0 @@ - - ----------------------------------------------------------------------- - Psi4: An Open-Source Ab Initio Electronic Structure Package - Psi4 1.4a2.dev629 - - Git: Rev {master} 2938fc2 dirty - - - D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, - M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, - A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, - R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, - J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, - B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, - K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, - F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, - J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 - - Additional Code Authors - E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, - J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, - P. Verma, and M. H. Lechner - - Previous Authors, Complete List of Code Contributors, - and Citations for Specific Modules - https://github.com/psi4/psi4/blob/master/codemeta.json - https://github.com/psi4/psi4/graphs/contributors - http://psicode.org/psi4manual/master/introduction.html#citing-psifour - - ----------------------------------------------------------------------- - - - Psi4 started on: Saturday, 22 October 2022 01:51AM - - Process ID: 21315 - Host: n091 - PSIDATADIR: /opt/psi/4/master/share/psi4 - Memory: 500.0 MiB - Threads: 4 - - ==> Input File <== - --------------------------------------------------------------------------- -# o-Benzyne preliminary computations - -memory 14 gb - -molecule { - 0 1 - units bohr - H -0.0000000000 -1.4271169322 0.9978774440 - O 0.0000000000 0.0049723254 -0.1254971809 - H 0.0000000000 1.4221446069 0.9939633569 -} - -set { - basis 6-31g* - reference rhf - e_convergence 10 - d_convergence 10 - r_convergence 8 - maxiter 300 - freeze_core True -} - -e, wfn = energy('b3lyp', return_wfn = True) -psi4.print_out('Giraffe The Energy is %.12f \n'%(e)) --------------------------------------------------------------------------- - - Memory set to 13.039 GiB by Python driver. - -Scratch directory: /tmp/794765.8.gen6.q/ - -*** tstart() called on n091 -*** at Sat Oct 22 01:51:51 2022 - - => Loading Basis Set <= - - Name: 6-31G* - Role: ORBITAL - Keyword: BASIS - atoms 1, 3 entry H line 44 file /opt/psi/4/master/share/psi4/basis/6-31gs.gbs - atoms 2 entry O line 145 file /opt/psi/4/master/share/psi4/basis/6-31gs.gbs - - - --------------------------------------------------------- - SCF - by Justin Turney, Rob Parrish, Andy Simmonett - and Daniel G. A. Smith - RKS Reference - 4 Threads, 13351 MiB Core - --------------------------------------------------------- - - ==> Geometry <== - - Molecular point group: cs - Full point group: Cs - - Geometry (in Bohr), charge = 0, multiplicity = 1: - - Center X Y Z Mass - ------------ ----------------- ----------------- ----------------- ----------------- - H 1.431254541855 -0.997871318380 0.000000000000 1.007825032230 - O -0.000834715745 0.125503306520 0.000000000000 15.994914619570 - H -1.418006997245 -0.993957231280 0.000000000000 1.007825032230 - - Running in cs symmetry. - - Rotational constants: A = 26.74439 B = 14.71429 C = 9.49198 [cm^-1] - Rotational constants: A = 801776.73276 B = 441123.42706 C = 284562.27743 [MHz] - Nuclear repulsion = 9.175997752373910 - - Charge = 0 - Multiplicity = 1 - Electrons = 10 - Nalpha = 5 - Nbeta = 5 - - ==> Algorithm <== - - SCF Algorithm Type is DF. - DIIS enabled. - MOM disabled. - Fractional occupation disabled. - Guess Type is SAD. - Energy threshold = 1.00e-10 - Density threshold = 1.00e-10 - Integral threshold = 0.00e+00 - - ==> Primary Basis <== - - Basis Set: 6-31G* - Blend: 6-31G* - Number of shells: 10 - Number of basis function: 19 - Number of Cartesian functions: 19 - Spherical Harmonics?: false - Max angular momentum: 2 - - ==> DFT Potential <== - - => Composite Functional: B3LYP <= - - B3LYP Hyb-GGA Exchange-Correlation Functional - - P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) - - Deriv = 1 - GGA = TRUE - Meta = FALSE - - Exchange Hybrid = TRUE - MP2 Hybrid = FALSE - - => Exchange Functionals <= - - 0.0800 Slater exchange - 0.7200 Becke 88 - - => Exact (HF) Exchange <= - - 0.2000 HF - - => Correlation Functionals <= - - 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) - 0.8100 Lee, Yang & Parr - - => Molecular Quadrature <= - - Radial Scheme = TREUTLER - Pruning Scheme = NONE - Nuclear Scheme = TREUTLER - - BS radius alpha = 1 - Pruning alpha = 1 - Radial Points = 75 - Spherical Points = 302 - Total Points = 65911 - Total Blocks = 559 - Max Points = 256 - Max Functions = 19 - Weights Tolerance = 1.00E-15 - - => Loading Basis Set <= - - Name: (6-31G* AUX) - Role: JKFIT - Keyword: DF_BASIS_SCF - atoms 1, 3 entry H line 51 file /opt/psi/4/master/share/psi4/basis/cc-pvdz-jkfit.gbs - atoms 2 entry O line 221 file /opt/psi/4/master/share/psi4/basis/cc-pvdz-jkfit.gbs - - ==> Integral Setup <== - - DFHelper Memory: AOs need 0.001 GiB; user supplied 9.743 GiB. Using in-core AOs. - - ==> MemDFJK: Density-Fitted J/K Matrices <== - - J tasked: Yes - K tasked: Yes - wK tasked: No - OpenMP threads: 4 - Memory [MiB]: 9976 - Algorithm: Core - Schwarz Cutoff: 1E-12 - Mask sparsity (%): 0.0000 - Fitting Condition: 1E-10 - - => Auxiliary Basis Set <= - - Basis Set: (6-31G* AUX) - Blend: CC-PVDZ-JKFIT - Number of shells: 42 - Number of basis function: 131 - Number of Cartesian functions: 131 - Spherical Harmonics?: false - Max angular momentum: 3 - - Cached 100.0% of DFT collocation blocks in 0.036 [GiB]. - - Minimum eigenvalue in the overlap matrix is 2.2359181513E-02. - Reciprocal condition number of the overlap matrix is 4.7834025840E-03. - Using symmetric orthogonalization. - - ==> Pre-Iterations <== - - SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). - - ------------------------- - Irrep Nso Nmo - ------------------------- - A' 15 15 - A" 4 4 - ------------------------- - Total 19 19 - ------------------------- - - ==> Iterations <== - - Total Energy Delta E RMS |[F,P]| - - @DF-RKS iter SAD: -76.11464463418602 -7.61146e+01 0.00000e+00 - @DF-RKS iter 1: -76.26231386414143 -1.47669e-01 4.07188e-02 DIIS - @DF-RKS iter 2: -76.11232604534570 1.49988e-01 5.76131e-02 DIIS - @DF-RKS iter 3: -76.40871918786942 -2.96393e-01 6.20227e-04 DIIS - @DF-RKS iter 4: -76.40876303752812 -4.38497e-05 1.66906e-04 DIIS - @DF-RKS iter 5: -76.40876530644380 -2.26892e-06 3.09647e-05 DIIS - @DF-RKS iter 6: -76.40876539146572 -8.50219e-08 1.00359e-06 DIIS - @DF-RKS iter 7: -76.40876539157136 -1.05643e-10 6.84599e-08 DIIS - @DF-RKS iter 8: -76.40876539157173 -3.69482e-13 2.05271e-08 DIIS - @DF-RKS iter 9: -76.40876539157176 -2.84217e-14 2.31907e-09 DIIS - @DF-RKS iter 10: -76.40876539157183 -7.10543e-14 1.07811e-10 DIIS - @DF-RKS iter 11: -76.40876539157185 -1.42109e-14 4.81183e-12 DIIS - Energy and wave function converged. - - - ==> Post-Iterations <== - - Orbital Energies [Eh] - --------------------- - - Doubly Occupied: - - 1Ap -19.136599 2Ap -1.002020 3Ap -0.520517 - 4Ap -0.372989 1App -0.291893 - - Virtual: - - 5Ap 0.065117 6Ap 0.151442 7Ap 0.776242 - 8Ap 0.869968 2App 0.890685 9Ap 0.896819 - 10Ap 1.068063 11Ap 1.195185 12Ap 1.726956 - 3App 1.744504 4App 1.778439 13Ap 2.291665 - 14Ap 2.593085 15Ap 3.556529 - - Final Occupation by Irrep: - Ap App - DOCC [ 4, 1 ] - - @DF-RKS Final Energy: -76.40876539157185 - - => Energetics <= - - Nuclear Repulsion Energy = 9.1759977523739096 - One-Electron Energy = -123.0926939570827727 - Two-Electron Energy = 45.0701146349170401 - DFT Exchange-Correlation Energy = -7.5621838217800219 - Empirical Dispersion Energy = 0.0000000000000000 - VV10 Nonlocal Energy = 0.0000000000000000 - Total Energy = -76.4087653915718477 - -Computation Completed - - -Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] - -Properties computed using the SCF density matrix - - Nuclear Dipole Moment: [e a0] - X: 0.0066 Y: -0.9878 Z: 0.0000 - - Electronic Dipole Moment: [e a0] - X: -0.0039 Y: 0.1642 Z: 0.0000 - - Dipole Moment: [e a0] - X: 0.0026 Y: -0.8236 Z: 0.0000 Total: 0.8236 - - Dipole Moment: [D] - X: 0.0067 Y: -2.0934 Z: 0.0000 Total: 2.0934 - - -*** tstop() called on n091 at Sat Oct 22 01:51:52 2022 -Module time: - user time = 3.03 seconds = 0.05 minutes - system time = 0.03 seconds = 0.00 minutes - total time = 1 seconds = 0.02 minutes -Total time: - user time = 3.03 seconds = 0.05 minutes - system time = 0.03 seconds = 0.00 minutes - total time = 1 seconds = 0.02 minutes -Giraffe The Energy is -76.408765391572 - - Psi4 stopped on: Saturday, 22 October 2022 01:51AM - Psi4 wall time for execution: 0:00:00.81 - -*** Psi4 exiting successfully. Buy a developer a beer! diff --git a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step4/DispsInit/8/timer.dat b/Example/1_H2O/psi4/CMA_0A/manual_submission/Step4/DispsInit/8/timer.dat deleted file mode 100644 index 38f2f4fe..00000000 --- a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step4/DispsInit/8/timer.dat +++ /dev/null @@ -1,76 +0,0 @@ - -Host: n091 - -Timers On : Sat Oct 22 01:51:51 2022 -Timers Off: Sat Oct 22 01:51:52 2022 - -Wall Time: 1.64 seconds - - Time (seconds) -Module User System Wall Calls -V: Grid : 0.117u 0.000s 0.017w 1 calls -DFH: sparsity prep : 0.100u 0.000s 0.015w 1 calls -DFH: initialize() : 0.350u 0.017s 0.057w 1 calls -DFH: AO Construction : 0.000u 0.000s 0.001w 1 calls -DFH: AO-Met. Contraction : 0.000u 0.000s 0.000w 1 calls -HF: Form core H : 0.017u 0.000s 0.004w 1 calls -HF: Form S/X : 0.000u 0.000s 0.000w 1 calls -HF: Guess : 1.117u 0.017s 0.170w 1 calls -SAD Guess : 1.050u 0.017s 0.160w 1 calls -HF: Form G : 2.067u 0.000s 0.311w 12 calls -RV: Form V : 1.983u 0.000s 0.300w 12 calls -Properties : 0.107p 6708 calls -Functional : 0.961p 6708 calls -V_xc : 0.118p 6708 calls -JK: D : 0.000u 0.000s 0.000w 12 calls -JK: USO2AO : 0.017u 0.000s 0.000w 12 calls -JK: JK : 0.000u 0.000s 0.001w 12 calls -DFH: compute_JK() : 0.000u 0.000s 0.001w 12 calls -DFH: Grabbing AOs : 0.000u 0.000s 0.000w 12 calls -DFH: compute_J : 0.000u 0.000s 0.000w 12 calls -DFH: compute_K : 0.000u 0.000s 0.000w 12 calls -JK: AO2USO : 0.000u 0.000s 0.000w 12 calls -HF: Form F : 0.000u 0.000s 0.000w 12 calls -HF: Form D : 0.000u 0.000s 0.000w 12 calls -HF: DIIS : 0.050u 0.000s 0.006w 11 calls -DIISManager::add_entry : 0.000u 0.000s 0.001w 11 calls -DIISManager::extrapolate : 0.000u 0.000s 0.001w 11 calls -bMatrix setup : 0.000u 0.000s 0.000w 11 calls -bMatrix pseudoinverse : 0.000u 0.000s 0.000w 11 calls -New vector : 0.000u 0.000s 0.000w 11 calls -HF: Form C : 0.000u 0.000s 0.001w 11 calls - --------------------------------------------------------------------------------------- -V: Grid : 0.117u 0.000s 0.017w 1 calls -DFH: sparsity prep : 0.100u 0.000s 0.015w 1 calls -DFH: initialize() : 0.350u 0.017s 0.057w 1 calls -| DFH: AO Construction : 0.000u 0.000s 0.001w 1 calls -| DFH: AO-Met. Contraction : 0.000u 0.000s 0.000w 1 calls -HF: Form core H : 0.017u 0.000s 0.004w 1 calls -HF: Form S/X : 0.000u 0.000s 0.000w 1 calls -HF: Guess : 1.117u 0.017s 0.170w 1 calls -| SAD Guess : 1.050u 0.017s 0.160w 1 calls -HF: Form G : 2.067u 0.000s 0.311w 12 calls -| RV: Form V : 1.983u 0.000s 0.300w 12 calls -| | Properties : 0.107p 6708 calls -| | Functional : 0.961p 6708 calls -| | V_xc : 0.118p 6708 calls -| JK: D : 0.000u 0.000s 0.000w 12 calls -| JK: USO2AO : 0.017u 0.000s 0.000w 12 calls -| JK: JK : 0.000u 0.000s 0.001w 12 calls -| | DFH: compute_JK() : 0.000u 0.000s 0.001w 12 calls -| | | DFH: Grabbing AOs : 0.000u 0.000s 0.000w 12 calls -| | | DFH: compute_J : 0.000u 0.000s 0.000w 12 calls -| | | DFH: compute_K : 0.000u 0.000s 0.000w 12 calls -| JK: AO2USO : 0.000u 0.000s 0.000w 12 calls -HF: Form F : 0.000u 0.000s 0.000w 12 calls -HF: Form D : 0.000u 0.000s 0.000w 12 calls -HF: DIIS : 0.050u 0.000s 0.006w 11 calls -| DIISManager::add_entry : 0.000u 0.000s 0.001w 11 calls -| DIISManager::extrapolate : 0.000u 0.000s 0.001w 11 calls -| | bMatrix setup : 0.000u 0.000s 0.000w 11 calls -| | bMatrix pseudoinverse : 0.000u 0.000s 0.000w 11 calls -| | New vector : 0.000u 0.000s 0.000w 11 calls -HF: Form C : 0.000u 0.000s 0.001w 11 calls - -************************************************************************************** diff --git a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step4/DispsInit/9/input.dat b/Example/1_H2O/psi4/CMA_0A/manual_submission/Step4/DispsInit/9/input.dat deleted file mode 100644 index 78507bf9..00000000 --- a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step4/DispsInit/9/input.dat +++ /dev/null @@ -1,24 +0,0 @@ -# o-Benzyne preliminary computations - -memory 14 gb - -molecule { - 0 1 - units bohr - H 0.0000000000 -1.4221446069 0.9939633569 - O 0.0000000000 -0.0049723254 -0.1254971809 - H 0.0000000000 1.4271169322 0.9978774440 -} - -set { - basis 6-31g* - reference rhf - e_convergence 10 - d_convergence 10 - r_convergence 8 - maxiter 300 - freeze_core True -} - -e, wfn = energy('b3lyp', return_wfn = True) -psi4.print_out('Giraffe The Energy is %.12f \n'%(e)) diff --git a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step4/DispsInit/9/output.dat b/Example/1_H2O/psi4/CMA_0A/manual_submission/Step4/DispsInit/9/output.dat deleted file mode 100644 index e41241a4..00000000 --- a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step4/DispsInit/9/output.dat +++ /dev/null @@ -1,325 +0,0 @@ - - ----------------------------------------------------------------------- - Psi4: An Open-Source Ab Initio Electronic Structure Package - Psi4 1.4a2.dev629 - - Git: Rev {master} 2938fc2 dirty - - - D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, - M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, - A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, - R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, - J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, - B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, - K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, - F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, - J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 - - Additional Code Authors - E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, - J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, - P. Verma, and M. H. Lechner - - Previous Authors, Complete List of Code Contributors, - and Citations for Specific Modules - https://github.com/psi4/psi4/blob/master/codemeta.json - https://github.com/psi4/psi4/graphs/contributors - http://psicode.org/psi4manual/master/introduction.html#citing-psifour - - ----------------------------------------------------------------------- - - - Psi4 started on: Saturday, 22 October 2022 01:52AM - - Process ID: 21406 - Host: n091 - PSIDATADIR: /opt/psi/4/master/share/psi4 - Memory: 500.0 MiB - Threads: 4 - - ==> Input File <== - --------------------------------------------------------------------------- -# o-Benzyne preliminary computations - -memory 14 gb - -molecule { - 0 1 - units bohr - H 0.0000000000 -1.4221446069 0.9939633569 - O 0.0000000000 -0.0049723254 -0.1254971809 - H 0.0000000000 1.4271169322 0.9978774440 -} - -set { - basis 6-31g* - reference rhf - e_convergence 10 - d_convergence 10 - r_convergence 8 - maxiter 300 - freeze_core True -} - -e, wfn = energy('b3lyp', return_wfn = True) -psi4.print_out('Giraffe The Energy is %.12f \n'%(e)) --------------------------------------------------------------------------- - - Memory set to 13.039 GiB by Python driver. - -Scratch directory: /tmp/794765.9.gen6.q/ - -*** tstart() called on n091 -*** at Sat Oct 22 01:52:06 2022 - - => Loading Basis Set <= - - Name: 6-31G* - Role: ORBITAL - Keyword: BASIS - atoms 1, 3 entry H line 44 file /opt/psi/4/master/share/psi4/basis/6-31gs.gbs - atoms 2 entry O line 145 file /opt/psi/4/master/share/psi4/basis/6-31gs.gbs - - - --------------------------------------------------------- - SCF - by Justin Turney, Rob Parrish, Andy Simmonett - and Daniel G. A. Smith - RKS Reference - 4 Threads, 13351 MiB Core - --------------------------------------------------------- - - ==> Geometry <== - - Molecular point group: cs - Full point group: Cs - - Geometry (in Bohr), charge = 0, multiplicity = 1: - - Center X Y Z Mass - ------------ ----------------- ----------------- ----------------- ----------------- - H 1.418006997245 -0.993957231280 0.000000000000 1.007825032230 - O 0.000834715745 0.125503306520 0.000000000000 15.994914619570 - H -1.431254541855 -0.997871318380 0.000000000000 1.007825032230 - - Running in cs symmetry. - - Rotational constants: A = 26.74439 B = 14.71429 C = 9.49198 [cm^-1] - Rotational constants: A = 801776.73276 B = 441123.42706 C = 284562.27743 [MHz] - Nuclear repulsion = 9.175997752373910 - - Charge = 0 - Multiplicity = 1 - Electrons = 10 - Nalpha = 5 - Nbeta = 5 - - ==> Algorithm <== - - SCF Algorithm Type is DF. - DIIS enabled. - MOM disabled. - Fractional occupation disabled. - Guess Type is SAD. - Energy threshold = 1.00e-10 - Density threshold = 1.00e-10 - Integral threshold = 0.00e+00 - - ==> Primary Basis <== - - Basis Set: 6-31G* - Blend: 6-31G* - Number of shells: 10 - Number of basis function: 19 - Number of Cartesian functions: 19 - Spherical Harmonics?: false - Max angular momentum: 2 - - ==> DFT Potential <== - - => Composite Functional: B3LYP <= - - B3LYP Hyb-GGA Exchange-Correlation Functional - - P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) - - Deriv = 1 - GGA = TRUE - Meta = FALSE - - Exchange Hybrid = TRUE - MP2 Hybrid = FALSE - - => Exchange Functionals <= - - 0.0800 Slater exchange - 0.7200 Becke 88 - - => Exact (HF) Exchange <= - - 0.2000 HF - - => Correlation Functionals <= - - 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) - 0.8100 Lee, Yang & Parr - - => Molecular Quadrature <= - - Radial Scheme = TREUTLER - Pruning Scheme = NONE - Nuclear Scheme = TREUTLER - - BS radius alpha = 1 - Pruning alpha = 1 - Radial Points = 75 - Spherical Points = 302 - Total Points = 65911 - Total Blocks = 559 - Max Points = 256 - Max Functions = 19 - Weights Tolerance = 1.00E-15 - - => Loading Basis Set <= - - Name: (6-31G* AUX) - Role: JKFIT - Keyword: DF_BASIS_SCF - atoms 1, 3 entry H line 51 file /opt/psi/4/master/share/psi4/basis/cc-pvdz-jkfit.gbs - atoms 2 entry O line 221 file /opt/psi/4/master/share/psi4/basis/cc-pvdz-jkfit.gbs - - ==> Integral Setup <== - - DFHelper Memory: AOs need 0.001 GiB; user supplied 9.743 GiB. Using in-core AOs. - - ==> MemDFJK: Density-Fitted J/K Matrices <== - - J tasked: Yes - K tasked: Yes - wK tasked: No - OpenMP threads: 4 - Memory [MiB]: 9976 - Algorithm: Core - Schwarz Cutoff: 1E-12 - Mask sparsity (%): 0.0000 - Fitting Condition: 1E-10 - - => Auxiliary Basis Set <= - - Basis Set: (6-31G* AUX) - Blend: CC-PVDZ-JKFIT - Number of shells: 42 - Number of basis function: 131 - Number of Cartesian functions: 131 - Spherical Harmonics?: false - Max angular momentum: 3 - - Cached 100.0% of DFT collocation blocks in 0.036 [GiB]. - - Minimum eigenvalue in the overlap matrix is 2.2359181513E-02. - Reciprocal condition number of the overlap matrix is 4.7834025840E-03. - Using symmetric orthogonalization. - - ==> Pre-Iterations <== - - SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). - - ------------------------- - Irrep Nso Nmo - ------------------------- - A' 15 15 - A" 4 4 - ------------------------- - Total 19 19 - ------------------------- - - ==> Iterations <== - - Total Energy Delta E RMS |[F,P]| - - @DF-RKS iter SAD: -76.11464463419675 -7.61146e+01 0.00000e+00 - @DF-RKS iter 1: -76.26231386415193 -1.47669e-01 4.07188e-02 DIIS - @DF-RKS iter 2: -76.11232604535461 1.49988e-01 5.76131e-02 DIIS - @DF-RKS iter 3: -76.40871918788072 -2.96393e-01 6.20227e-04 DIIS - @DF-RKS iter 4: -76.40876303753942 -4.38497e-05 1.66906e-04 DIIS - @DF-RKS iter 5: -76.40876530645515 -2.26892e-06 3.09647e-05 DIIS - @DF-RKS iter 6: -76.40876539147695 -8.50218e-08 1.00359e-06 DIIS - @DF-RKS iter 7: -76.40876539158259 -1.05643e-10 6.84599e-08 DIIS - @DF-RKS iter 8: -76.40876539158306 -4.68958e-13 2.05271e-08 DIIS - @DF-RKS iter 9: -76.40876539158322 -1.56319e-13 2.31907e-09 DIIS - @DF-RKS iter 10: -76.40876539158310 1.13687e-13 1.07810e-10 DIIS - @DF-RKS iter 11: -76.40876539158315 -4.26326e-14 4.81181e-12 DIIS - Energy and wave function converged. - - - ==> Post-Iterations <== - - Orbital Energies [Eh] - --------------------- - - Doubly Occupied: - - 1Ap -19.136599 2Ap -1.002020 3Ap -0.520517 - 4Ap -0.372989 1App -0.291893 - - Virtual: - - 5Ap 0.065117 6Ap 0.151442 7Ap 0.776242 - 8Ap 0.869968 2App 0.890685 9Ap 0.896819 - 10Ap 1.068063 11Ap 1.195185 12Ap 1.726956 - 3App 1.744504 4App 1.778439 13Ap 2.291665 - 14Ap 2.593085 15Ap 3.556529 - - Final Occupation by Irrep: - Ap App - DOCC [ 4, 1 ] - - @DF-RKS Final Energy: -76.40876539158315 - - => Energetics <= - - Nuclear Repulsion Energy = 9.1759977523739096 - One-Electron Energy = -123.0926939570890397 - Two-Electron Energy = 45.0701146349126773 - DFT Exchange-Correlation Energy = -7.5621838217806907 - Empirical Dispersion Energy = 0.0000000000000000 - VV10 Nonlocal Energy = 0.0000000000000000 - Total Energy = -76.4087653915831453 - -Computation Completed - - -Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] - -Properties computed using the SCF density matrix - - Nuclear Dipole Moment: [e a0] - X: -0.0066 Y: -0.9878 Z: 0.0000 - - Electronic Dipole Moment: [e a0] - X: 0.0039 Y: 0.1642 Z: 0.0000 - - Dipole Moment: [e a0] - X: -0.0026 Y: -0.8236 Z: 0.0000 Total: 0.8236 - - Dipole Moment: [D] - X: -0.0067 Y: -2.0934 Z: 0.0000 Total: 2.0934 - - -*** tstop() called on n091 at Sat Oct 22 01:52:07 2022 -Module time: - user time = 3.03 seconds = 0.05 minutes - system time = 0.03 seconds = 0.00 minutes - total time = 1 seconds = 0.02 minutes -Total time: - user time = 3.03 seconds = 0.05 minutes - system time = 0.03 seconds = 0.00 minutes - total time = 1 seconds = 0.02 minutes -Giraffe The Energy is -76.408765391583 - - Psi4 stopped on: Saturday, 22 October 2022 01:52AM - Psi4 wall time for execution: 0:00:00.81 - -*** Psi4 exiting successfully. Buy a developer a beer! diff --git a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step4/DispsInit/9/timer.dat b/Example/1_H2O/psi4/CMA_0A/manual_submission/Step4/DispsInit/9/timer.dat deleted file mode 100644 index 14f32cfd..00000000 --- a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step4/DispsInit/9/timer.dat +++ /dev/null @@ -1,76 +0,0 @@ - -Host: n091 - -Timers On : Sat Oct 22 01:52:05 2022 -Timers Off: Sat Oct 22 01:52:07 2022 - -Wall Time: 1.65 seconds - - Time (seconds) -Module User System Wall Calls -V: Grid : 0.117u 0.000s 0.017w 1 calls -DFH: sparsity prep : 0.100u 0.000s 0.015w 1 calls -DFH: initialize() : 0.367u 0.017s 0.056w 1 calls -DFH: AO Construction : 0.017u 0.000s 0.001w 1 calls -DFH: AO-Met. Contraction : 0.000u 0.000s 0.000w 1 calls -HF: Form core H : 0.017u 0.000s 0.004w 1 calls -HF: Form S/X : 0.000u 0.000s 0.000w 1 calls -HF: Guess : 1.133u 0.000s 0.170w 1 calls -SAD Guess : 1.067u 0.000s 0.160w 1 calls -HF: Form G : 2.067u 0.000s 0.310w 12 calls -RV: Form V : 2.017u 0.000s 0.299w 12 calls -Properties : 0.107p 6708 calls -Functional : 0.960p 6708 calls -V_xc : 0.117p 6708 calls -JK: D : 0.000u 0.000s 0.000w 12 calls -JK: USO2AO : 0.000u 0.000s 0.000w 12 calls -JK: JK : 0.000u 0.000s 0.001w 12 calls -DFH: compute_JK() : 0.000u 0.000s 0.001w 12 calls -DFH: Grabbing AOs : 0.000u 0.000s 0.000w 12 calls -DFH: compute_J : 0.000u 0.000s 0.000w 12 calls -DFH: compute_K : 0.000u 0.000s 0.000w 12 calls -JK: AO2USO : 0.000u 0.000s 0.000w 12 calls -HF: Form F : 0.000u 0.000s 0.000w 12 calls -HF: Form D : 0.000u 0.000s 0.000w 12 calls -HF: DIIS : 0.033u 0.000s 0.006w 11 calls -DIISManager::add_entry : 0.017u 0.000s 0.001w 11 calls -DIISManager::extrapolate : 0.000u 0.000s 0.001w 11 calls -bMatrix setup : 0.000u 0.000s 0.000w 11 calls -bMatrix pseudoinverse : 0.000u 0.000s 0.000w 11 calls -New vector : 0.000u 0.000s 0.000w 11 calls -HF: Form C : 0.000u 0.000s 0.001w 11 calls - --------------------------------------------------------------------------------------- -V: Grid : 0.117u 0.000s 0.017w 1 calls -DFH: sparsity prep : 0.100u 0.000s 0.015w 1 calls -DFH: initialize() : 0.367u 0.017s 0.056w 1 calls -| DFH: AO Construction : 0.017u 0.000s 0.001w 1 calls -| DFH: AO-Met. Contraction : 0.000u 0.000s 0.000w 1 calls -HF: Form core H : 0.017u 0.000s 0.004w 1 calls -HF: Form S/X : 0.000u 0.000s 0.000w 1 calls -HF: Guess : 1.133u 0.000s 0.170w 1 calls -| SAD Guess : 1.067u 0.000s 0.160w 1 calls -HF: Form G : 2.067u 0.000s 0.310w 12 calls -| RV: Form V : 2.017u 0.000s 0.299w 12 calls -| | Properties : 0.107p 6708 calls -| | Functional : 0.960p 6708 calls -| | V_xc : 0.117p 6708 calls -| JK: D : 0.000u 0.000s 0.000w 12 calls -| JK: USO2AO : 0.000u 0.000s 0.000w 12 calls -| JK: JK : 0.000u 0.000s 0.001w 12 calls -| | DFH: compute_JK() : 0.000u 0.000s 0.001w 12 calls -| | | DFH: Grabbing AOs : 0.000u 0.000s 0.000w 12 calls -| | | DFH: compute_J : 0.000u 0.000s 0.000w 12 calls -| | | DFH: compute_K : 0.000u 0.000s 0.000w 12 calls -| JK: AO2USO : 0.000u 0.000s 0.000w 12 calls -HF: Form F : 0.000u 0.000s 0.000w 12 calls -HF: Form D : 0.000u 0.000s 0.000w 12 calls -HF: DIIS : 0.033u 0.000s 0.006w 11 calls -| DIISManager::add_entry : 0.017u 0.000s 0.001w 11 calls -| DIISManager::extrapolate : 0.000u 0.000s 0.001w 11 calls -| | bMatrix setup : 0.000u 0.000s 0.000w 11 calls -| | bMatrix pseudoinverse : 0.000u 0.000s 0.000w 11 calls -| | New vector : 0.000u 0.000s 0.000w 11 calls -HF: Form C : 0.000u 0.000s 0.001w 11 calls - -************************************************************************************** diff --git a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step4/auxiliary b/Example/1_H2O/psi4/CMA_0A/manual_submission/Step4/auxiliary deleted file mode 100644 index 3b3e0f7d..00000000 --- a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step4/auxiliary +++ /dev/null @@ -1,14 +0,0 @@ -Index, relative energy, directory -[('ref', 'ref'), 'ref', -76.408793347022, 1] -[(0, 0), 'plus', -76.408679142277, 2] -[(0, 0), 'minus', -76.408871148713, 3] -[(0, 1), 'plus', -76.408650600287, 4] -[(0, 1), 'minus', -76.408843769597, 5] -[(0, 2), 'plus', -76.408770406232, 6] -[(0, 2), 'minus', -76.408781576165, 7] -[(1, 1), 'plus', -76.408765391572, 8] -[(1, 1), 'minus', -76.408765391583, 9] -[(1, 2), 'plus', -76.408838294805, 10] -[(1, 2), 'minus', -76.408656816558, 11] -[(2, 2), 'plus', -76.408865826436, 12] -[(2, 2), 'minus', -76.408685200596, 13] diff --git a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step4/main.py b/Example/1_H2O/psi4/CMA_0A/manual_submission/Step4/main.py deleted file mode 100644 index 3855f06a..00000000 --- a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step4/main.py +++ /dev/null @@ -1,25 +0,0 @@ -from concordantmodes.options import Options - -options_kwargs = { - "queue": "gen3.q,gen4.q,gen6.q,debug.q", - "program_init": "psi4@master", - "program": "psi4@master", - "energy_regex": r"Giraffe The Energy is\s+(\-\d+\.\d+)", - "energy_regex_init": r"Giraffe The Energy is\s+(\-\d+\.\d+)", - "cart_insert_init": 7, - "cart_insert": 7, - "gen_disps": True, - "gen_disps_init": False, - "calc" : False, - "calc_init" : False, - "coords": "Redundant", - "success_regex_init": r"beer", - "success_regex": r"beer", -} -options_obj = Options(**options_kwargs) - -# 3. call Concordant Modes Program -from concordantmodes.cma import ConcordantModes - -CMA_obj = ConcordantModes(options_obj) -CMA_obj.run() diff --git a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step4/nohup.out b/Example/1_H2O/psi4/CMA_0A/manual_submission/Step4/nohup.out deleted file mode 100644 index 9f41ee7a..00000000 --- a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step4/nohup.out +++ /dev/null @@ -1,103 +0,0 @@ -Initial Geometric Internal Coordinate Values: -['1' '2'] R1 = 1.8130525861320914 -['2' '3'] R2 = 1.8130525861320914 -['1' '2' '3'] A1 = 103.58217001794341 -Final Geometric Internal Coordinate Values: -['1' '2'] R1 = 1.8130525861320914 -['2' '3'] R2 = 1.8130525861320914 -['1' '2' '3'] A1 = 103.58217001794341 -Final - Initial Geometric Internal Coordinate Values: -R1 = 0.0 -R2 = 0.0 -A1 = 0.0 -proj singular values: -[1.53208488 1.494938 0.88182498] - frequency #: 1 2 3 --------------------------------------------------- - frequency: 0.0 0.0 0.0 --------------------------------------------------- - H1 O2 STRE: 31.5 50.0 18.5 - O2 H3 STRE: 31.5 50.0 18.5 - H1 O2 H3 BEND: 37.1 0.0 62.9 - -Normal Coordinate Values: -Normal Coordinate #1 : -0.93281 -Normal Coordinate #2 : -0.00000 -Normal Coordinate #3 : 2.99541 -If something looks wrong with the final frequencies, check these energies! -(Job number 1 == Reference energy) :D -/home/vulcan/mel64643/packages/concordantmodes/Example/1_H2O/psi4/CMA_0A/manual_submission/Step3/DispsInit -this is the energy regex re.compile('Giraffe The Energy is\\s+(\\-\\d+\\.\\d+)') -Reference energy: -76.408793347022 --76.408679142277 --76.408871148713 --76.408650600287 --76.408843769597 --76.408770406232 --76.408781576165 --76.408765391572 --76.408765391583 --76.408838294805 --76.408656816558 --76.408865826436 --76.408685200596 -Relative energies plus-displacements on the diagonal and plus/plus-displacements on the off-diagonal elements -[[-1.14e-04 -1.43e-04 -2.29e-05] - [ 0.00e+00 -2.80e-05 4.49e-05] - [ 0.00e+00 0.00e+00 7.25e-05]] -Relative energies minus-displacements on the diagonal and minus/minus-displacements on the off-diagonal elements -[[ 7.78e-05 5.04e-05 -1.18e-05] - [ 0.00e+00 -2.80e-05 -1.37e-04] - [ 0.00e+00 0.00e+00 -1.08e-04]] --76.408685200596 -Computed Force Constants: -[[ 3.64e-01 5.11e-05 -1.87e-01] - [ 5.11e-05 5.59e-01 2.39e-05] - [-1.87e-01 2.39e-05 3.57e-01]] -Initial Frequencies: -/home/vulcan/mel64643/packages/concordantmodes/gf_method.py:67: ComplexWarning: Casting complex values to real discards the imaginary part - self.freq = self.freq.astype(float) -frequency # 1: 1735.85 -frequency # 2: 3852.40 -frequency # 3: 3974.94 -//////////////////////////////////////////// -// Total Energy Distribution (TED) // -//////////////////////////////////////////// - frequency #: 1 2 3 --------------------------------------------------- - frequency: 1735.8 3852.4 3974.9 --------------------------------------------------- - Mode # 1 41.6 58.4 0.0 - Mode # 2 0.0 0.0 100.0 - Mode # 3 58.4 41.6 0.0 - -TED Frequencies: -frequency # 1: 1735.85 -frequency # 2: 3852.40 -frequency # 3: 3974.94 -//////////////////////////////////////////// -// Total Energy Distribution (TED) // -//////////////////////////////////////////// - frequency #: 1 2 3 --------------------------------------------------- - frequency: 1735.8 3852.4 3974.9 --------------------------------------------------- - Mode # 1 100.0 0.0 0.0 - Mode # 2 0.0 100.0 0.0 - Mode # 3 0.0 0.0 100.0 - -3 -[[0, 0], [1, 1], [2, 2]] -proj singular values: -[1.53 1.49 0.88] -Normal Coordinate Values: -Normal Coordinate #1 : -1.78832 -Normal Coordinate #2 : -2.70786 -Normal Coordinate #3 : -0.00000 -The displacements have been generated, now they must be run locally. -Traceback (most recent call last): - File "/home/vulcan/mel64643/packages/concordantmodes/Example/1_H2O/psi4/CMA_0A/manual_submission/Step3/main.py", line 25, in - CMA_obj.run() - File "/home/vulcan/mel64643/packages/concordantmodes/cma.py", line 369, in run - raise RuntimeError -RuntimeError diff --git a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step4/templateInit.dat b/Example/1_H2O/psi4/CMA_0A/manual_submission/Step4/templateInit.dat deleted file mode 100644 index 9bef44a2..00000000 --- a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step4/templateInit.dat +++ /dev/null @@ -1,21 +0,0 @@ -# o-Benzyne preliminary computations - -memory 14 gb - -molecule { - 0 1 - units bohr -} - -set { - basis 6-31g* - reference rhf - e_convergence 10 - d_convergence 10 - r_convergence 8 - maxiter 300 - freeze_core True -} - -e, wfn = energy('b3lyp', return_wfn = True) -psi4.print_out('Giraffe The Energy is %.12f \n'%(e)) diff --git a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step5/Disps/1/ijk.dat b/Example/1_H2O/psi4/CMA_0A/manual_submission/Step5/Disps/1/ijk.dat deleted file mode 100644 index 502f5c85..00000000 --- a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step5/Disps/1/ijk.dat +++ /dev/null @@ -1,85 +0,0 @@ -Total number of IJK combinations =: 20 -Num. of IJK with (Gi,Gj,Gk)=(0,0,0) =: 4 - thread 0: first_ijk=0, last_ijk=0 - thread 1: first_ijk=1, last_ijk=1 - thread 2: first_ijk=2, last_ijk=2 - thread 3: first_ijk=3, last_ijk=3 -Num. of IJK with (Gi,Gj,Gk)=(0,0,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,0,2) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,0,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,1,0) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,1,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,1,2) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,1,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,2,0) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,2,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,2,2) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,2,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,3,0) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,3,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,3,2) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,3,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,0,0) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,0,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,0,2) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,0,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,1,0) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,1,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,1,2) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,1,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,2,0) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,2,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,2,2) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,2,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,3,0) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,3,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,3,2) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,3,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(2,0,0) =: 3 - thread 0: first_ijk=0, last_ijk=0 - thread 1: first_ijk=1, last_ijk=1 - thread 2: first_ijk=2, last_ijk=2 -Num. of IJK with (Gi,Gj,Gk)=(2,0,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(2,0,2) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(2,0,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(2,1,0) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(2,1,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(2,1,2) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(2,1,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(2,2,0) =: 2 - thread 0: first_ijk=0, last_ijk=0 - thread 1: first_ijk=1, last_ijk=1 -Num. of IJK with (Gi,Gj,Gk)=(2,2,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(2,2,2) =: 1 - thread 0: first_ijk=0, last_ijk=0 -Num. of IJK with (Gi,Gj,Gk)=(2,2,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(2,3,0) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(2,3,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(2,3,2) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(2,3,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(3,0,0) =: 3 - thread 0: first_ijk=0, last_ijk=0 - thread 1: first_ijk=1, last_ijk=1 - thread 2: first_ijk=2, last_ijk=2 -Num. of IJK with (Gi,Gj,Gk)=(3,0,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(3,0,2) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(3,0,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(3,1,0) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(3,1,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(3,1,2) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(3,1,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(3,2,0) =: 2 - thread 0: first_ijk=0, last_ijk=0 - thread 1: first_ijk=1, last_ijk=1 -Num. of IJK with (Gi,Gj,Gk)=(3,2,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(3,2,2) =: 1 - thread 0: first_ijk=0, last_ijk=0 -Num. of IJK with (Gi,Gj,Gk)=(3,2,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(3,3,0) =: 2 - thread 0: first_ijk=0, last_ijk=0 - thread 1: first_ijk=1, last_ijk=1 -Num. of IJK with (Gi,Gj,Gk)=(3,3,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(3,3,2) =: 1 - thread 0: first_ijk=0, last_ijk=0 -Num. of IJK with (Gi,Gj,Gk)=(3,3,3) =: 1 - thread 0: first_ijk=0, last_ijk=0 diff --git a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step5/Disps/1/input.dat b/Example/1_H2O/psi4/CMA_0A/manual_submission/Step5/Disps/1/input.dat deleted file mode 100644 index 6efb90f8..00000000 --- a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step5/Disps/1/input.dat +++ /dev/null @@ -1,24 +0,0 @@ -# o-Benzyne preliminary computations - -memory 14 gb - -molecule { - 0 1 - units bohr - H -0.0000000000 -1.4246254000 0.9959240800 - O 0.0000000000 0.0000000000 -0.1255045400 - H -0.0000000000 1.4246254000 0.9959240800 -} - -set { - basis cc-pvtz - reference rhf - e_convergence 10 - d_convergence 10 - r_convergence 8 - maxiter 300 - freeze_core True -} - -e, wfn = energy('ccsd(t)', return_wfn = True) -psi4.print_out('Giraffe The Energy is %.12f \n'%(e)) diff --git a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step5/Disps/1/output.dat b/Example/1_H2O/psi4/CMA_0A/manual_submission/Step5/Disps/1/output.dat deleted file mode 100644 index eed85632..00000000 --- a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step5/Disps/1/output.dat +++ /dev/null @@ -1,533 +0,0 @@ - - ----------------------------------------------------------------------- - Psi4: An Open-Source Ab Initio Electronic Structure Package - Psi4 1.4a2.dev629 - - Git: Rev {master} 2938fc2 dirty - - - D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, - M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, - A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, - R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, - J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, - B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, - K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, - F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, - J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 - - Additional Code Authors - E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, - J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, - P. Verma, and M. H. Lechner - - Previous Authors, Complete List of Code Contributors, - and Citations for Specific Modules - https://github.com/psi4/psi4/blob/master/codemeta.json - https://github.com/psi4/psi4/graphs/contributors - http://psicode.org/psi4manual/master/introduction.html#citing-psifour - - ----------------------------------------------------------------------- - - - Psi4 started on: Monday, 24 October 2022 12:09PM - - Process ID: 4770 - Host: n051 - PSIDATADIR: /opt/psi/4/master/share/psi4 - Memory: 500.0 MiB - Threads: 4 - - ==> Input File <== - --------------------------------------------------------------------------- -# o-Benzyne preliminary computations - -memory 14 gb - -molecule { - 0 1 - units bohr - H -0.0000000000 -1.4246254000 0.9959240800 - O 0.0000000000 0.0000000000 -0.1255045400 - H -0.0000000000 1.4246254000 0.9959240800 -} - -set { - basis cc-pvtz - reference rhf - e_convergence 10 - d_convergence 10 - r_convergence 8 - maxiter 300 - freeze_core True -} - -e, wfn = energy('ccsd(t)', return_wfn = True) -psi4.print_out('Giraffe The Energy is %.12f \n'%(e)) --------------------------------------------------------------------------- - - Memory set to 13.039 GiB by Python driver. - -Scratch directory: /tmp/795444.1.gen4.q/ - -*** tstart() called on n051 -*** at Mon Oct 24 12:09:41 2022 - - => Loading Basis Set <= - - Name: CC-PVTZ - Role: ORBITAL - Keyword: BASIS - atoms 1, 3 entry H line 23 file /opt/psi/4/master/share/psi4/basis/cc-pvtz.gbs - atoms 2 entry O line 262 file /opt/psi/4/master/share/psi4/basis/cc-pvtz.gbs - - - --------------------------------------------------------- - SCF - by Justin Turney, Rob Parrish, Andy Simmonett - and Daniel G. A. Smith - RHF Reference - 4 Threads, 13351 MiB Core - --------------------------------------------------------- - - ==> Geometry <== - - Molecular point group: c2v - Full point group: C2v - - Geometry (in Bohr), charge = 0, multiplicity = 1: - - Center X Y Z Mass - ------------ ----------------- ----------------- ----------------- ----------------- - H 0.000000000000 -1.424625400000 0.995924078091 1.007825032230 - O 0.000000000000 0.000000000000 -0.125504541909 15.994914619570 - H -0.000000000000 1.424625400000 0.995924078091 1.007825032230 - - Running in c2v symmetry. - - Rotational constants: A = 26.74122 B = 14.71559 C = 9.49212 [cm^-1] - Rotational constants: A = 801681.62459 B = 441162.33894 C = 284566.48700 [MHz] - Nuclear repulsion = 9.175865170715298 - - Charge = 0 - Multiplicity = 1 - Electrons = 10 - Nalpha = 5 - Nbeta = 5 - - ==> Algorithm <== - - SCF Algorithm Type is PK. - DIIS enabled. - MOM disabled. - Fractional occupation disabled. - Guess Type is SAD. - Energy threshold = 1.00e-10 - Density threshold = 1.00e-10 - Integral threshold = 0.00e+00 - - ==> Primary Basis <== - - Basis Set: CC-PVTZ - Blend: CC-PVTZ - Number of shells: 22 - Number of basis function: 58 - Number of Cartesian functions: 65 - Spherical Harmonics?: true - Max angular momentum: 3 - - ==> Integral Setup <== - - Using in-core PK algorithm. - Calculation information: - Number of atoms: 3 - Number of AO shells: 22 - Number of primitives: 42 - Number of atomic orbitals: 65 - Number of basis functions: 58 - - Integral cutoff 1.00e-12 - Number of threads: 4 - - Performing in-core PK - Using 2929232 doubles for integral storage. - We computed 43467 shell quartets total. - Whereas there are 32131 unique shell quartets. - 35.28 percent of shell quartets recomputed by reordering. - - ==> DiskJK: Disk-Based J/K Matrices <== - - J tasked: Yes - K tasked: Yes - wK tasked: No - Memory [MiB]: 10013 - Schwarz Cutoff: 1E-12 - - OpenMP threads: 4 - - Minimum eigenvalue in the overlap matrix is 2.2512814586E-03. - Reciprocal condition number of the overlap matrix is 5.1641568133E-04. - Using symmetric orthogonalization. - - ==> Pre-Iterations <== - - SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). - - ------------------------- - Irrep Nso Nmo - ------------------------- - A1 23 23 - A2 7 7 - B1 11 11 - B2 17 17 - ------------------------- - Total 58 58 - ------------------------- - - ==> Iterations <== - - Total Energy Delta E RMS |[F,P]| - - @RHF iter SAD: -75.49984560216004 -7.54998e+01 0.00000e+00 - @RHF iter 1: -75.97838441582421 -4.78539e-01 1.43650e-02 DIIS - @RHF iter 2: -76.03096649682793 -5.25821e-02 9.29043e-03 DIIS - @RHF iter 3: -76.05653006434190 -2.55636e-02 6.93793e-04 DIIS - @RHF iter 4: -76.05691983418858 -3.89770e-04 1.69847e-04 DIIS - @RHF iter 5: -76.05694457289388 -2.47387e-05 3.51917e-05 DIIS - @RHF iter 6: -76.05694613288348 -1.55999e-06 6.79625e-06 DIIS - @RHF iter 7: -76.05694619215600 -5.92725e-08 1.07780e-06 DIIS - @RHF iter 8: -76.05694619337248 -1.21648e-09 1.64313e-07 DIIS - @RHF iter 9: -76.05694619340147 -2.89901e-11 4.59078e-08 DIIS - @RHF iter 10: -76.05694619340387 -2.40163e-12 6.00155e-09 DIIS - @RHF iter 11: -76.05694619340387 0.00000e+00 8.43089e-10 DIIS - @RHF iter 12: -76.05694619340399 -1.13687e-13 1.36270e-10 DIIS - @RHF iter 13: -76.05694619340402 -2.84217e-14 1.63426e-11 DIIS - Energy and wave function converged. - - - ==> Post-Iterations <== - - Orbital Energies [Eh] - --------------------- - - Doubly Occupied: - - 1A1 -20.555585 2A1 -1.345240 1B2 -0.706805 - 3A1 -0.579155 1B1 -0.504608 - - Virtual: - - 4A1 0.141864 2B2 0.204046 3B2 0.541748 - 5A1 0.604355 6A1 0.667973 2B1 0.787211 - 7A1 0.795792 4B2 0.805753 1A2 0.862648 - 3B1 0.951096 8A1 1.134430 5B2 1.198540 - 6B2 1.522759 9A1 1.564981 4B1 2.040301 - 7B2 2.054866 2A2 2.063150 10A1 2.172450 - 11A1 2.233608 12A1 2.584358 8B2 2.964767 - 5B1 3.346986 13A1 3.485413 3A2 3.588113 - 9B2 3.659077 6B1 3.797563 10B2 3.876436 - 14A1 3.886771 4A2 3.963406 7B1 4.016813 - 11B2 4.072642 15A1 4.191150 5A2 4.305823 - 16A1 4.374839 12B2 4.594262 8B1 4.682100 - 13B2 4.861668 17A1 5.157033 18A1 5.250132 - 14B2 5.523814 9B1 6.051625 19A1 6.574639 - 10B1 6.913903 6A2 6.937808 11B1 7.004305 - 20A1 7.017380 15B2 7.036960 21A1 7.176102 - 7A2 7.235069 22A1 7.449053 16B2 7.793111 - 17B2 8.286764 23A1 12.836801 - - Final Occupation by Irrep: - A1 A2 B1 B2 - DOCC [ 3, 0, 1, 1 ] - - @RHF Final Energy: -76.05694619340402 - - => Energetics <= - - Nuclear Repulsion Energy = 9.1758651707152978 - One-Electron Energy = -123.0828375213168897 - Two-Electron Energy = 37.8500261571975898 - Total Energy = -76.0569461934040021 - -Computation Completed - - -Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] - -Properties computed using the SCF density matrix - - Nuclear Dipole Moment: [e a0] - X: 0.0000 Y: 0.0000 Z: 0.9878 - - Electronic Dipole Moment: [e a0] - X: 0.0000 Y: 0.0000 Z: -0.1846 - - Dipole Moment: [e a0] - X: 0.0000 Y: 0.0000 Z: 0.8032 Total: 0.8032 - - Dipole Moment: [D] - X: 0.0000 Y: 0.0000 Z: 2.0416 Total: 2.0416 - - -*** tstop() called on n051 at Mon Oct 24 12:09:42 2022 -Module time: - user time = 2.03 seconds = 0.03 minutes - system time = 0.04 seconds = 0.00 minutes - total time = 1 seconds = 0.02 minutes -Total time: - user time = 2.03 seconds = 0.03 minutes - system time = 0.04 seconds = 0.00 minutes - total time = 1 seconds = 0.02 minutes - MINTS: Wrapper to libmints. - by Justin Turney - - Calculation information: - Number of threads: 4 - Number of atoms: 3 - Number of AO shells: 22 - Number of SO shells: 16 - Number of primitives: 42 - Number of atomic orbitals: 65 - Number of basis functions: 58 - - Number of irreps: 4 - Integral cutoff 0.00e+00 - Number of functions per irrep: [ 23 7 11 17 ] - - OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals - stored in file 35. - - Computing two-electron integrals...done - Computed 360572 non-zero two-electron integrals. - Stored in file 33. - - -*** tstart() called on n051 -*** at Mon Oct 24 12:09:42 2022 - - - Wfn Parameters: - -------------------- - Wavefunction = CCSD_T - Number of irreps = 4 - Number of MOs = 58 - Number of active MOs = 57 - AO-Basis = NONE - Semicanonical = false - Reference = RHF - Print Level = 1 - - IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR - ----- ----- ------ ------ ------ ------ ------ - A1 23 1 2 0 20 0 - A2 7 0 0 0 7 0 - B1 11 0 1 0 10 0 - B2 17 0 1 0 16 0 - Transforming integrals... - IWL integrals will be deleted. - (OO|OO)... - Presorting SO-basis two-electron integrals. - Sorting File: SO Ints (nn|nn) nbuckets = 1 - Transforming the one-electron integrals and constructing Fock matrices - Starting first half-transformation. - Sorting half-transformed integrals. - First half integral transformation complete. - Starting second half-transformation. - Two-electron integral transformation complete. - (OO|OV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (OO|VV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (OV|OO)... - Starting first half-transformation. - Sorting half-transformed integrals. - First half integral transformation complete. - Starting second half-transformation. - Two-electron integral transformation complete. - (OV|OV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (OV|VV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (VV|OO)... - Starting first half-transformation. - Sorting half-transformed integrals. - First half integral transformation complete. - Starting second half-transformation. - Two-electron integral transformation complete. - (VV|OV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (VV|VV)... - Starting second half-transformation. - Two-electron integral transformation complete. - Frozen core energy = -61.31166475271063 - - Size of irrep 0 of integrals: 0.648 (MW) / 5.184 (MB) - Size of irrep 1 of integrals: 0.360 (MW) / 2.880 (MB) - Size of irrep 2 of integrals: 0.389 (MW) / 3.115 (MB) - Size of irrep 3 of integrals: 0.608 (MW) / 4.867 (MB) - Total: 2.006 (MW) / 16.046 (MB) - - Size of irrep 0 of integrals: 0.053 (MW) / 0.425 (MB) - Size of irrep 1 of integrals: 0.024 (MW) / 0.192 (MB) - Size of irrep 2 of integrals: 0.029 (MW) / 0.235 (MB) - Size of irrep 3 of integrals: 0.046 (MW) / 0.368 (MB) - Total: 0.152 (MW) / 1.220 (MB) - - Size of irrep 0 of tijab amplitudes: 0.005 (MW) / 0.039 (MB) - Size of irrep 1 of tijab amplitudes: 0.001 (MW) / 0.010 (MB) - Size of irrep 2 of tijab amplitudes: 0.002 (MW) / 0.020 (MB) - Size of irrep 3 of tijab amplitudes: 0.003 (MW) / 0.025 (MB) - Total: 0.012 (MW) / 0.093 (MB) - - Nuclear Rep. energy = 9.17586517071530 - SCF energy = -76.05694619340402 - One-electron energy = -41.57067770841179 - Two-electron energy = 17.64953109700322 - Reference energy = -76.05694619340389 - -*** tstop() called on n051 at Mon Oct 24 12:09:43 2022 -Module time: - user time = 0.38 seconds = 0.01 minutes - system time = 0.08 seconds = 0.00 minutes - total time = 1 seconds = 0.02 minutes -Total time: - user time = 3.01 seconds = 0.05 minutes - system time = 0.13 seconds = 0.00 minutes - total time = 2 seconds = 0.03 minutes - ************************** - * * - * CCENERGY * - * * - ************************** - - Nuclear Rep. energy (wfn) = 9.175865170715298 - SCF energy (wfn) = -76.056946193404016 - Reference energy (file100) = -76.056946193403888 - - Input parameters: - ----------------- - Wave function = CCSD_T - Reference wfn = RHF - Brueckner = No - Memory (Mbytes) = 14000.0 - Maxiter = 300 - R_Convergence = 1.0e-08 - E_Convergence = 1.0e-10 - Restart = Yes - DIIS = Yes - AO Basis = NONE - ABCD = NEW - Cache Level = 2 - Cache Type = LOW - Print Level = 1 - Num. of threads = 4 - # Amps to Print = 10 - Print MP2 Amps? = No - Analyze T2 Amps = No - Print Pair Ener = No - Local CC = No - SCS-MP2 = False - SCSN-MP2 = False - SCS-CCSD = False - -MP2 correlation energy -0.2617111539921145 - Solving CC Amplitude Equations - ------------------------------ - Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag - ---- --------------------- --------- ---------- ---------- ---------- -------- - 0 -0.261711153992115 0.000e+00 0.000000 0.000000 0.000000 0.116210 - 1 -0.262027959170025 2.912e-02 0.005707 0.009297 0.009297 0.119871 - 2 -0.266874495062262 1.004e-02 0.005905 0.009456 0.009456 0.124553 - 3 -0.267584649606284 3.225e-03 0.006493 0.010594 0.010594 0.126205 - 4 -0.267576929915736 6.557e-04 0.006531 0.010686 0.010686 0.126413 - 5 -0.267598849025210 2.070e-04 0.006551 0.010776 0.010776 0.126461 - 6 -0.267599392081677 6.175e-05 0.006557 0.010812 0.010812 0.126457 - 7 -0.267599477275412 1.982e-05 0.006560 0.010828 0.010828 0.126456 - 8 -0.267599166329533 5.098e-06 0.006561 0.010833 0.010833 0.126455 - 9 -0.267599077305757 1.048e-06 0.006561 0.010833 0.010833 0.126455 - 10 -0.267599090227979 2.347e-07 0.006561 0.010833 0.010833 0.126455 - 11 -0.267599088923970 4.559e-08 0.006561 0.010834 0.010834 0.126455 - 12 -0.267599090549705 1.010e-08 0.006561 0.010834 0.010834 0.126455 - 13 -0.267599090587879 2.426e-09 0.006561 0.010834 0.010834 0.126455 - 14 -0.267599090597045 6.036e-10 0.006561 0.010834 0.010834 0.126455 - - Iterations converged. - - - Largest TIA Amplitudes: - 2 27 -0.0075232754 - 1 0 0.0058497681 - 3 41 -0.0058208327 - 2 28 -0.0049346779 - 1 3 -0.0045601107 - 1 5 -0.0041865631 - 0 2 -0.0040247505 - 1 2 0.0038579510 - 3 46 -0.0038475697 - 1 11 -0.0037850582 - - Largest TIjAb Amplitudes: - 2 2 27 27 -0.0476609522 - 1 1 2 2 -0.0295849536 - 3 3 38 38 -0.0270795588 - 1 2 2 27 0.0259253229 - 2 1 27 2 0.0259253229 - 3 3 1 1 -0.0253314480 - 3 3 39 39 -0.0226715320 - 2 3 27 39 0.0222651857 - 3 2 39 27 0.0222651857 - 1 1 38 38 -0.0221567795 - - SCF energy (wfn) = -76.056946193404016 - Reference energy (file100) = -76.056946193403888 - - Opposite-spin MP2 correlation energy = -0.198148415814944 - Same-spin MP2 correlation energy = -0.063562738177171 - Singles MP2 correlation energy = -0.000000000000000 - MP2 correlation energy = -0.261711153992115 - * MP2 total energy = -76.318657347395998 - - Opposite-spin CCSD correlation energy = -0.210925239256677 - Same-spin CCSD correlation energy = -0.056673851340368 - Singles CCSD correlation energy = 0.000000000000000 - CCSD correlation energy = -0.267599090597045 - * CCSD total energy = -76.324545284000934 - - ************************** - * * - * CCTRIPLES * - * * - ************************** - - - Wave function = CCSD_T - Reference wfn = RHF - - Nuclear Rep. energy (wfn) = 9.175865170715298 - SCF energy (wfn) = -76.056946193404016 - Reference energy (file100) = -76.056946193403888 - CCSD energy (file100) = -0.267599090597045 - Total CCSD energy (file100) = -76.324545284000934 - - Number of ijk index combinations: 20 - Memory available in words : 1750000000 - ~Words needed per explicit thread: 32000 - Number of threads for explicit ijk threading: 4 - - MKL num_threads set to 1 for explicit threading. - - (T) energy = -0.007671234894980 - * CCSD(T) total energy = -76.332216518895919 - -Giraffe The Energy is -76.332216518896 - - Psi4 stopped on: Monday, 24 October 2022 12:09PM - Psi4 wall time for execution: 0:00:04.66 - -*** Psi4 exiting successfully. Buy a developer a beer! diff --git a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step5/Disps/1/timer.dat b/Example/1_H2O/psi4/CMA_0A/manual_submission/Step5/Disps/1/timer.dat deleted file mode 100644 index a0c5f193..00000000 --- a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step5/Disps/1/timer.dat +++ /dev/null @@ -1,92 +0,0 @@ - -Host: n051 - -Timers On : Mon Oct 24 12:09:39 2022 -Timers Off: Mon Oct 24 12:09:46 2022 - -Wall Time: 6.50 seconds - - Time (seconds) -Module User System Wall Calls -Total PK formation time : 0.517u 0.000s 0.404w 1 calls -HF: Form core H : 0.050u 0.000s 0.009w 1 calls -HF: Form S/X : 0.000u 0.000s 0.000w 1 calls -HF: Guess : 1.683u 0.033s 0.264w 1 calls -SAD Guess : 1.617u 0.033s 0.254w 1 calls -HF: Form G : 0.250u 0.017s 0.038w 14 calls -JK: D : 0.000u 0.000s 0.000w 14 calls -JK: USO2AO : 0.017u 0.000s 0.001w 14 calls -JK: JK : 0.233u 0.017s 0.036w 14 calls -PK computes JK : 0.233u 0.017s 0.036w 14 calls -JK: AO2USO : 0.000u 0.000s 0.001w 14 calls -HF: Form F : 0.000u 0.000s 0.000w 14 calls -HF: Form D : 0.000u 0.000s 0.000w 14 calls -HF: DIIS : 0.183u 0.000s 0.037w 13 calls -DIISManager::add_entry : 0.150u 0.000s 0.030w 13 calls -DIISManager::extrapolate : 0.000u 0.000s 0.001w 13 calls -bMatrix setup : 0.000u 0.000s 0.000w 13 calls -bMatrix pseudoinverse : 0.000u 0.000s 0.001w 13 calls -New vector : 0.000u 0.000s 0.000w 13 calls -HF: Form C : 0.033u 0.000s 0.002w 13 calls -ccenergy : 13.067u 0.633s 2.647w 1 calls -F build : 0.050u 0.000s 0.013w 14 calls -Wmbej build : 0.117u 0.000s 0.022w 14 calls -C->Wmbej : 0.000u 0.000s 0.001w 14 calls -F->Wmbej : 0.100u 0.000s 0.013w 14 calls -E->Wmbej : 0.000u 0.000s 0.003w 14 calls -X->Wmbej : 0.017u 0.000s 0.004w 14 calls -Z : 0.017u 0.000s 0.003w 14 calls -T2 Build : 0.550u 0.100s 0.094w 14 calls -BT2 : 0.383u 0.100s 0.062w 14 calls -ABCD:new : 0.383u 0.100s 0.062w 14 calls -ABCD:S : 0.100u 0.017s 0.012w 14 calls -ABCD:A : 0.067u 0.017s 0.011w 14 calls -ABCD:axpy : 0.217u 0.067s 0.037w 14 calls -FT2 : 0.000u 0.000s 0.004w 14 calls -WmbejT2 : 0.033u 0.000s 0.007w 14 calls -CT2 : 0.083u 0.000s 0.011w 14 calls -cctriples : 0.983u 0.033s 0.196w 1 calls -ET_RHF : 0.133u 0.000s 0.022w 1 calls - --------------------------------------------------------------------------------------- -Total PK formation time : 0.517u 0.000s 0.404w 1 calls -HF: Form core H : 0.050u 0.000s 0.009w 1 calls -HF: Form S/X : 0.000u 0.000s 0.000w 1 calls -HF: Guess : 1.683u 0.033s 0.264w 1 calls -| SAD Guess : 1.617u 0.033s 0.254w 1 calls -HF: Form G : 0.250u 0.017s 0.038w 14 calls -| JK: D : 0.000u 0.000s 0.000w 14 calls -| JK: USO2AO : 0.017u 0.000s 0.001w 14 calls -| JK: JK : 0.233u 0.017s 0.036w 14 calls -| | PK computes JK : 0.233u 0.017s 0.036w 14 calls -| JK: AO2USO : 0.000u 0.000s 0.001w 14 calls -HF: Form F : 0.000u 0.000s 0.000w 14 calls -HF: Form D : 0.000u 0.000s 0.000w 14 calls -HF: DIIS : 0.183u 0.000s 0.037w 13 calls -| DIISManager::add_entry : 0.150u 0.000s 0.030w 13 calls -| DIISManager::extrapolate : 0.000u 0.000s 0.001w 13 calls -| | bMatrix setup : 0.000u 0.000s 0.000w 13 calls -| | bMatrix pseudoinverse : 0.000u 0.000s 0.001w 13 calls -| | New vector : 0.000u 0.000s 0.000w 13 calls -HF: Form C : 0.033u 0.000s 0.002w 13 calls -ccenergy : 13.067u 0.633s 2.647w 1 calls -| F build : 0.050u 0.000s 0.013w 14 calls -| Wmbej build : 0.117u 0.000s 0.022w 14 calls -| | C->Wmbej : 0.000u 0.000s 0.001w 14 calls -| | F->Wmbej : 0.100u 0.000s 0.013w 14 calls -| | E->Wmbej : 0.000u 0.000s 0.003w 14 calls -| | X->Wmbej : 0.017u 0.000s 0.004w 14 calls -| Z : 0.017u 0.000s 0.003w 14 calls -| T2 Build : 0.550u 0.100s 0.094w 14 calls -| | BT2 : 0.383u 0.100s 0.062w 14 calls -| | | ABCD:new : 0.383u 0.100s 0.062w 14 calls -| | | | ABCD:S : 0.100u 0.017s 0.012w 14 calls -| | | | ABCD:A : 0.067u 0.017s 0.011w 14 calls -| | | | ABCD:axpy : 0.217u 0.067s 0.037w 14 calls -| | FT2 : 0.000u 0.000s 0.004w 14 calls -| | WmbejT2 : 0.033u 0.000s 0.007w 14 calls -| | CT2 : 0.083u 0.000s 0.011w 14 calls -cctriples : 0.983u 0.033s 0.196w 1 calls -| ET_RHF : 0.133u 0.000s 0.022w 1 calls - -************************************************************************************** diff --git a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step5/Disps/2/ijk.dat b/Example/1_H2O/psi4/CMA_0A/manual_submission/Step5/Disps/2/ijk.dat deleted file mode 100644 index 502f5c85..00000000 --- a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step5/Disps/2/ijk.dat +++ /dev/null @@ -1,85 +0,0 @@ -Total number of IJK combinations =: 20 -Num. of IJK with (Gi,Gj,Gk)=(0,0,0) =: 4 - thread 0: first_ijk=0, last_ijk=0 - thread 1: first_ijk=1, last_ijk=1 - thread 2: first_ijk=2, last_ijk=2 - thread 3: first_ijk=3, last_ijk=3 -Num. of IJK with (Gi,Gj,Gk)=(0,0,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,0,2) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,0,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,1,0) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,1,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,1,2) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,1,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,2,0) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,2,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,2,2) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,2,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,3,0) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,3,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,3,2) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,3,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,0,0) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,0,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,0,2) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,0,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,1,0) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,1,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,1,2) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,1,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,2,0) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,2,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,2,2) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,2,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,3,0) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,3,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,3,2) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,3,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(2,0,0) =: 3 - thread 0: first_ijk=0, last_ijk=0 - thread 1: first_ijk=1, last_ijk=1 - thread 2: first_ijk=2, last_ijk=2 -Num. of IJK with (Gi,Gj,Gk)=(2,0,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(2,0,2) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(2,0,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(2,1,0) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(2,1,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(2,1,2) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(2,1,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(2,2,0) =: 2 - thread 0: first_ijk=0, last_ijk=0 - thread 1: first_ijk=1, last_ijk=1 -Num. of IJK with (Gi,Gj,Gk)=(2,2,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(2,2,2) =: 1 - thread 0: first_ijk=0, last_ijk=0 -Num. of IJK with (Gi,Gj,Gk)=(2,2,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(2,3,0) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(2,3,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(2,3,2) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(2,3,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(3,0,0) =: 3 - thread 0: first_ijk=0, last_ijk=0 - thread 1: first_ijk=1, last_ijk=1 - thread 2: first_ijk=2, last_ijk=2 -Num. of IJK with (Gi,Gj,Gk)=(3,0,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(3,0,2) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(3,0,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(3,1,0) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(3,1,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(3,1,2) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(3,1,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(3,2,0) =: 2 - thread 0: first_ijk=0, last_ijk=0 - thread 1: first_ijk=1, last_ijk=1 -Num. of IJK with (Gi,Gj,Gk)=(3,2,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(3,2,2) =: 1 - thread 0: first_ijk=0, last_ijk=0 -Num. of IJK with (Gi,Gj,Gk)=(3,2,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(3,3,0) =: 2 - thread 0: first_ijk=0, last_ijk=0 - thread 1: first_ijk=1, last_ijk=1 -Num. of IJK with (Gi,Gj,Gk)=(3,3,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(3,3,2) =: 1 - thread 0: first_ijk=0, last_ijk=0 -Num. of IJK with (Gi,Gj,Gk)=(3,3,3) =: 1 - thread 0: first_ijk=0, last_ijk=0 diff --git a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step5/Disps/2/input.dat b/Example/1_H2O/psi4/CMA_0A/manual_submission/Step5/Disps/2/input.dat deleted file mode 100644 index 21f13eaf..00000000 --- a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step5/Disps/2/input.dat +++ /dev/null @@ -1,24 +0,0 @@ -# o-Benzyne preliminary computations - -memory 14 gb - -molecule { - 0 1 - units bohr - H -0.0000000000 -1.4194737794 0.9984168683 - O 0.0000000000 0.0000000000 -0.1304901165 - H 0.0000000000 1.4194737794 0.9984168683 -} - -set { - basis cc-pvtz - reference rhf - e_convergence 10 - d_convergence 10 - r_convergence 8 - maxiter 300 - freeze_core True -} - -e, wfn = energy('ccsd(t)', return_wfn = True) -psi4.print_out('Giraffe The Energy is %.12f \n'%(e)) diff --git a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step5/Disps/2/output.dat b/Example/1_H2O/psi4/CMA_0A/manual_submission/Step5/Disps/2/output.dat deleted file mode 100644 index 55cba207..00000000 --- a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step5/Disps/2/output.dat +++ /dev/null @@ -1,533 +0,0 @@ - - ----------------------------------------------------------------------- - Psi4: An Open-Source Ab Initio Electronic Structure Package - Psi4 1.4a2.dev629 - - Git: Rev {master} 2938fc2 dirty - - - D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, - M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, - A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, - R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, - J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, - B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, - K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, - F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, - J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 - - Additional Code Authors - E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, - J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, - P. Verma, and M. H. Lechner - - Previous Authors, Complete List of Code Contributors, - and Citations for Specific Modules - https://github.com/psi4/psi4/blob/master/codemeta.json - https://github.com/psi4/psi4/graphs/contributors - http://psicode.org/psi4manual/master/introduction.html#citing-psifour - - ----------------------------------------------------------------------- - - - Psi4 started on: Monday, 24 October 2022 12:09PM - - Process ID: 54687 - Host: n072 - PSIDATADIR: /opt/psi/4/master/share/psi4 - Memory: 500.0 MiB - Threads: 4 - - ==> Input File <== - --------------------------------------------------------------------------- -# o-Benzyne preliminary computations - -memory 14 gb - -molecule { - 0 1 - units bohr - H -0.0000000000 -1.4194737794 0.9984168683 - O 0.0000000000 0.0000000000 -0.1304901165 - H 0.0000000000 1.4194737794 0.9984168683 -} - -set { - basis cc-pvtz - reference rhf - e_convergence 10 - d_convergence 10 - r_convergence 8 - maxiter 300 - freeze_core True -} - -e, wfn = energy('ccsd(t)', return_wfn = True) -psi4.print_out('Giraffe The Energy is %.12f \n'%(e)) --------------------------------------------------------------------------- - - Memory set to 13.039 GiB by Python driver. - -Scratch directory: /tmp/795444.2.gen5.q/ - -*** tstart() called on n072 -*** at Mon Oct 24 12:09:40 2022 - - => Loading Basis Set <= - - Name: CC-PVTZ - Role: ORBITAL - Keyword: BASIS - atoms 1, 3 entry H line 23 file /opt/psi/4/master/share/psi4/basis/cc-pvtz.gbs - atoms 2 entry O line 262 file /opt/psi/4/master/share/psi4/basis/cc-pvtz.gbs - - - --------------------------------------------------------- - SCF - by Justin Turney, Rob Parrish, Andy Simmonett - and Daniel G. A. Smith - RHF Reference - 4 Threads, 13351 MiB Core - --------------------------------------------------------- - - ==> Geometry <== - - Molecular point group: c2v - Full point group: C2v - - Geometry (in Bohr), charge = 0, multiplicity = 1: - - Center X Y Z Mass - ------------ ----------------- ----------------- ----------------- ----------------- - H 0.000000000000 -1.419473779400 1.002565502642 1.007825032230 - O 0.000000000000 0.000000000000 -0.126341482158 15.994914619570 - H -0.000000000000 1.419473779400 1.002565502642 1.007825032230 - - Running in c2v symmetry. - - Rotational constants: A = 26.38810 B = 14.82260 C = 9.49123 [cm^-1] - Rotational constants: A = 791095.43793 B = 444370.32365 C = 284539.92553 [MHz] - Nuclear repulsion = 9.174217978808883 - - Charge = 0 - Multiplicity = 1 - Electrons = 10 - Nalpha = 5 - Nbeta = 5 - - ==> Algorithm <== - - SCF Algorithm Type is PK. - DIIS enabled. - MOM disabled. - Fractional occupation disabled. - Guess Type is SAD. - Energy threshold = 1.00e-10 - Density threshold = 1.00e-10 - Integral threshold = 0.00e+00 - - ==> Primary Basis <== - - Basis Set: CC-PVTZ - Blend: CC-PVTZ - Number of shells: 22 - Number of basis function: 58 - Number of Cartesian functions: 65 - Spherical Harmonics?: true - Max angular momentum: 3 - - ==> Integral Setup <== - - Using in-core PK algorithm. - Calculation information: - Number of atoms: 3 - Number of AO shells: 22 - Number of primitives: 42 - Number of atomic orbitals: 65 - Number of basis functions: 58 - - Integral cutoff 1.00e-12 - Number of threads: 4 - - Performing in-core PK - Using 2929232 doubles for integral storage. - We computed 43467 shell quartets total. - Whereas there are 32131 unique shell quartets. - 35.28 percent of shell quartets recomputed by reordering. - - ==> DiskJK: Disk-Based J/K Matrices <== - - J tasked: Yes - K tasked: Yes - wK tasked: No - Memory [MiB]: 10013 - Schwarz Cutoff: 1E-12 - - OpenMP threads: 4 - - Minimum eigenvalue in the overlap matrix is 2.2568899777E-03. - Reciprocal condition number of the overlap matrix is 5.1752168210E-04. - Using symmetric orthogonalization. - - ==> Pre-Iterations <== - - SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). - - ------------------------- - Irrep Nso Nmo - ------------------------- - A1 23 23 - A2 7 7 - B1 11 11 - B2 17 17 - ------------------------- - Total 58 58 - ------------------------- - - ==> Iterations <== - - Total Energy Delta E RMS |[F,P]| - - @RHF iter SAD: -75.50010501014280 -7.55001e+01 0.00000e+00 - @RHF iter 1: -75.97820447784002 -4.78099e-01 1.43658e-02 DIIS - @RHF iter 2: -76.03081385714975 -5.26094e-02 9.30085e-03 DIIS - @RHF iter 3: -76.05644452786879 -2.56307e-02 6.94478e-04 DIIS - @RHF iter 4: -76.05683426598061 -3.89738e-04 1.70159e-04 DIIS - @RHF iter 5: -76.05685907632838 -2.48103e-05 3.52761e-05 DIIS - @RHF iter 6: -76.05686063840629 -1.56208e-06 6.78498e-06 DIIS - @RHF iter 7: -76.05686069706466 -5.86584e-08 1.06352e-06 DIIS - @RHF iter 8: -76.05686069823041 -1.16574e-09 1.59691e-07 DIIS - @RHF iter 9: -76.05686069825728 -2.68727e-11 4.45235e-08 DIIS - @RHF iter 10: -76.05686069825950 -2.21689e-12 5.97452e-09 DIIS - @RHF iter 11: -76.05686069825950 0.00000e+00 8.40660e-10 DIIS - @RHF iter 12: -76.05686069825958 -8.52651e-14 1.36416e-10 DIIS - @RHF iter 13: -76.05686069825951 7.10543e-14 1.61791e-11 DIIS - Energy and wave function converged. - - - ==> Post-Iterations <== - - Orbital Energies [Eh] - --------------------- - - Doubly Occupied: - - 1A1 -20.555922 2A1 -1.345516 1B2 -0.705525 - 3A1 -0.580237 1B1 -0.504772 - - Virtual: - - 4A1 0.141717 2B2 0.204136 3B2 0.540672 - 5A1 0.606208 6A1 0.667659 2B1 0.787102 - 7A1 0.793005 4B2 0.806092 1A2 0.863816 - 3B1 0.948668 8A1 1.135341 5B2 1.200017 - 6B2 1.521114 9A1 1.565753 4B1 2.042755 - 7B2 2.054945 2A2 2.061778 10A1 2.173114 - 11A1 2.232890 12A1 2.581885 8B2 2.966122 - 5B1 3.341458 13A1 3.482306 3A2 3.592677 - 9B2 3.662074 6B1 3.796409 10B2 3.876282 - 14A1 3.888360 4A2 3.965032 7B1 4.015509 - 11B2 4.070844 15A1 4.191388 5A2 4.302798 - 16A1 4.368024 12B2 4.602385 8B1 4.681007 - 13B2 4.862116 17A1 5.159480 18A1 5.249574 - 14B2 5.521793 9B1 6.053128 19A1 6.580430 - 10B1 6.910586 6A2 6.936062 11B1 7.005839 - 20A1 7.017382 15B2 7.023418 21A1 7.182195 - 7A2 7.235767 22A1 7.445756 16B2 7.794680 - 17B2 8.289326 23A1 12.828595 - - Final Occupation by Irrep: - A1 A2 B1 B2 - DOCC [ 3, 0, 1, 1 ] - - @RHF Final Energy: -76.05686069825951 - - => Energetics <= - - Nuclear Repulsion Energy = 9.1742179788088833 - One-Electron Energy = -123.0782129519480037 - Two-Electron Energy = 37.8471342748796076 - Total Energy = -76.0568606982595128 - -Computation Completed - - -Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] - -Properties computed using the SCF density matrix - - Nuclear Dipole Moment: [e a0] - X: 0.0000 Y: 0.0000 Z: 0.9944 - - Electronic Dipole Moment: [e a0] - X: 0.0000 Y: 0.0000 Z: -0.1875 - - Dipole Moment: [e a0] - X: 0.0000 Y: 0.0000 Z: 0.8069 Total: 0.8069 - - Dipole Moment: [D] - X: 0.0000 Y: 0.0000 Z: 2.0509 Total: 2.0509 - - -*** tstop() called on n072 at Mon Oct 24 12:09:41 2022 -Module time: - user time = 2.05 seconds = 0.03 minutes - system time = 0.06 seconds = 0.00 minutes - total time = 1 seconds = 0.02 minutes -Total time: - user time = 2.05 seconds = 0.03 minutes - system time = 0.06 seconds = 0.00 minutes - total time = 1 seconds = 0.02 minutes - MINTS: Wrapper to libmints. - by Justin Turney - - Calculation information: - Number of threads: 4 - Number of atoms: 3 - Number of AO shells: 22 - Number of SO shells: 16 - Number of primitives: 42 - Number of atomic orbitals: 65 - Number of basis functions: 58 - - Number of irreps: 4 - Integral cutoff 0.00e+00 - Number of functions per irrep: [ 23 7 11 17 ] - - OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals - stored in file 35. - - Computing two-electron integrals...done - Computed 356558 non-zero two-electron integrals. - Stored in file 33. - - -*** tstart() called on n072 -*** at Mon Oct 24 12:09:41 2022 - - - Wfn Parameters: - -------------------- - Wavefunction = CCSD_T - Number of irreps = 4 - Number of MOs = 58 - Number of active MOs = 57 - AO-Basis = NONE - Semicanonical = false - Reference = RHF - Print Level = 1 - - IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR - ----- ----- ------ ------ ------ ------ ------ - A1 23 1 2 0 20 0 - A2 7 0 0 0 7 0 - B1 11 0 1 0 10 0 - B2 17 0 1 0 16 0 - Transforming integrals... - IWL integrals will be deleted. - (OO|OO)... - Presorting SO-basis two-electron integrals. - Sorting File: SO Ints (nn|nn) nbuckets = 1 - Transforming the one-electron integrals and constructing Fock matrices - Starting first half-transformation. - Sorting half-transformed integrals. - First half integral transformation complete. - Starting second half-transformation. - Two-electron integral transformation complete. - (OO|OV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (OO|VV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (OV|OO)... - Starting first half-transformation. - Sorting half-transformed integrals. - First half integral transformation complete. - Starting second half-transformation. - Two-electron integral transformation complete. - (OV|OV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (OV|VV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (VV|OO)... - Starting first half-transformation. - Sorting half-transformed integrals. - First half integral transformation complete. - Starting second half-transformation. - Two-electron integral transformation complete. - (VV|OV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (VV|VV)... - Starting second half-transformation. - Two-electron integral transformation complete. - Frozen core energy = -61.31093859738448 - - Size of irrep 0 of integrals: 0.648 (MW) / 5.184 (MB) - Size of irrep 1 of integrals: 0.360 (MW) / 2.880 (MB) - Size of irrep 2 of integrals: 0.389 (MW) / 3.115 (MB) - Size of irrep 3 of integrals: 0.608 (MW) / 4.867 (MB) - Total: 2.006 (MW) / 16.046 (MB) - - Size of irrep 0 of integrals: 0.053 (MW) / 0.425 (MB) - Size of irrep 1 of integrals: 0.024 (MW) / 0.192 (MB) - Size of irrep 2 of integrals: 0.029 (MW) / 0.235 (MB) - Size of irrep 3 of integrals: 0.046 (MW) / 0.368 (MB) - Total: 0.152 (MW) / 1.220 (MB) - - Size of irrep 0 of tijab amplitudes: 0.005 (MW) / 0.039 (MB) - Size of irrep 1 of tijab amplitudes: 0.001 (MW) / 0.010 (MB) - Size of irrep 2 of tijab amplitudes: 0.002 (MW) / 0.020 (MB) - Size of irrep 3 of tijab amplitudes: 0.003 (MW) / 0.025 (MB) - Total: 0.012 (MW) / 0.093 (MB) - - Nuclear Rep. energy = 9.17421797880888 - SCF energy = -76.05686069825951 - One-electron energy = -41.56817991001842 - Two-electron energy = 17.64803983033452 - Reference energy = -76.05686069825950 - -*** tstop() called on n072 at Mon Oct 24 12:09:42 2022 -Module time: - user time = 0.32 seconds = 0.01 minutes - system time = 0.06 seconds = 0.00 minutes - total time = 1 seconds = 0.02 minutes -Total time: - user time = 2.93 seconds = 0.05 minutes - system time = 0.14 seconds = 0.00 minutes - total time = 2 seconds = 0.03 minutes - ************************** - * * - * CCENERGY * - * * - ************************** - - Nuclear Rep. energy (wfn) = 9.174217978808883 - SCF energy (wfn) = -76.056860698259513 - Reference energy (file100) = -76.056860698259499 - - Input parameters: - ----------------- - Wave function = CCSD_T - Reference wfn = RHF - Brueckner = No - Memory (Mbytes) = 14000.0 - Maxiter = 300 - R_Convergence = 1.0e-08 - E_Convergence = 1.0e-10 - Restart = Yes - DIIS = Yes - AO Basis = NONE - ABCD = NEW - Cache Level = 2 - Cache Type = LOW - Print Level = 1 - Num. of threads = 4 - # Amps to Print = 10 - Print MP2 Amps? = No - Analyze T2 Amps = No - Print Pair Ener = No - Local CC = No - SCS-MP2 = False - SCSN-MP2 = False - SCS-CCSD = False - -MP2 correlation energy -0.2617905022694013 - Solving CC Amplitude Equations - ------------------------------ - Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag - ---- --------------------- --------- ---------- ---------- ---------- -------- - 0 -0.261790502269401 0.000e+00 0.000000 0.000000 0.000000 0.116311 - 1 -0.262086406267519 2.916e-02 0.005722 0.009316 0.009316 0.119964 - 2 -0.266939472882540 1.006e-02 0.005919 0.009471 0.009471 0.124658 - 3 -0.267653324615859 3.235e-03 0.006510 0.010614 0.010614 0.126319 - 4 -0.267645276743064 6.572e-04 0.006548 0.010705 0.010705 0.126528 - 5 -0.267667297516589 2.072e-04 0.006569 0.010795 0.010795 0.126577 - 6 -0.267667848647161 6.153e-05 0.006574 0.010831 0.010831 0.126573 - 7 -0.267667939935750 1.976e-05 0.006577 0.010847 0.010847 0.126572 - 8 -0.267667631012280 5.105e-06 0.006578 0.010851 0.010851 0.126571 - 9 -0.267667541762472 1.047e-06 0.006578 0.010852 0.010852 0.126571 - 10 -0.267667554501899 2.345e-07 0.006578 0.010852 0.010852 0.126571 - 11 -0.267667553195347 4.543e-08 0.006578 0.010852 0.010852 0.126571 - 12 -0.267667554813792 1.005e-08 0.006578 0.010852 0.010852 0.126571 - 13 -0.267667554854463 2.406e-09 0.006578 0.010852 0.010852 0.126571 - 14 -0.267667554864011 6.002e-10 0.006578 0.010852 0.010852 0.126571 - - Iterations converged. - - - Largest TIA Amplitudes: - 2 27 -0.0075530255 - 1 0 0.0058685039 - 3 41 -0.0058292120 - 2 28 -0.0049646303 - 1 3 -0.0045854660 - 1 5 -0.0041958841 - 0 2 -0.0040411424 - 3 46 -0.0038588283 - 1 2 0.0038368614 - 1 11 -0.0038000510 - - Largest TIjAb Amplitudes: - 2 2 27 27 -0.0476616410 - 1 1 2 2 -0.0295026283 - 3 3 38 38 -0.0272044243 - 1 2 2 27 0.0258889378 - 2 1 27 2 0.0258889378 - 3 3 1 1 -0.0251820058 - 3 3 39 39 -0.0226697714 - 2 3 27 39 0.0222739740 - 3 2 39 27 0.0222739740 - 1 1 38 38 -0.0222103908 - - SCF energy (wfn) = -76.056860698259513 - Reference energy (file100) = -76.056860698259499 - - Opposite-spin MP2 correlation energy = -0.198206429192672 - Same-spin MP2 correlation energy = -0.063584073076729 - Singles MP2 correlation energy = -0.000000000000000 - MP2 correlation energy = -0.261790502269401 - * MP2 total energy = -76.318651200528905 - - Opposite-spin CCSD correlation energy = -0.210982587178942 - Same-spin CCSD correlation energy = -0.056684967685069 - Singles CCSD correlation energy = 0.000000000000000 - CCSD correlation energy = -0.267667554864011 - * CCSD total energy = -76.324528253123503 - - ************************** - * * - * CCTRIPLES * - * * - ************************** - - - Wave function = CCSD_T - Reference wfn = RHF - - Nuclear Rep. energy (wfn) = 9.174217978808883 - SCF energy (wfn) = -76.056860698259513 - Reference energy (file100) = -76.056860698259499 - CCSD energy (file100) = -0.267667554864011 - Total CCSD energy (file100) = -76.324528253123503 - - Number of ijk index combinations: 20 - Memory available in words : 1750000000 - ~Words needed per explicit thread: 32000 - Number of threads for explicit ijk threading: 4 - - MKL num_threads set to 1 for explicit threading. - - (T) energy = -0.007680151155059 - * CCSD(T) total energy = -76.332208404278575 - -Giraffe The Energy is -76.332208404279 - - Psi4 stopped on: Monday, 24 October 2022 12:09PM - Psi4 wall time for execution: 0:00:03.92 - -*** Psi4 exiting successfully. Buy a developer a beer! diff --git a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step5/Disps/2/timer.dat b/Example/1_H2O/psi4/CMA_0A/manual_submission/Step5/Disps/2/timer.dat deleted file mode 100644 index 3949b299..00000000 --- a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step5/Disps/2/timer.dat +++ /dev/null @@ -1,92 +0,0 @@ - -Host: n072 - -Timers On : Mon Oct 24 12:09:38 2022 -Timers Off: Mon Oct 24 12:09:44 2022 - -Wall Time: 5.99 seconds - - Time (seconds) -Module User System Wall Calls -Total PK formation time : 0.533u 0.017s 0.405w 1 calls -HF: Form core H : 0.033u 0.017s 0.007w 1 calls -HF: Form S/X : 0.000u 0.000s 0.000w 1 calls -HF: Guess : 1.717u 0.050s 0.270w 1 calls -SAD Guess : 1.650u 0.050s 0.260w 1 calls -HF: Form G : 0.250u 0.017s 0.040w 14 calls -JK: D : 0.000u 0.000s 0.000w 14 calls -JK: USO2AO : 0.000u 0.000s 0.001w 14 calls -JK: JK : 0.233u 0.017s 0.038w 14 calls -PK computes JK : 0.233u 0.017s 0.038w 14 calls -JK: AO2USO : 0.000u 0.000s 0.001w 14 calls -HF: Form F : 0.000u 0.000s 0.000w 14 calls -HF: Form D : 0.000u 0.000s 0.000w 14 calls -HF: DIIS : 0.133u 0.000s 0.028w 13 calls -DIISManager::add_entry : 0.100u 0.000s 0.021w 13 calls -DIISManager::extrapolate : 0.017u 0.000s 0.001w 13 calls -bMatrix setup : 0.000u 0.000s 0.000w 13 calls -bMatrix pseudoinverse : 0.000u 0.000s 0.001w 13 calls -New vector : 0.000u 0.000s 0.000w 13 calls -HF: Form C : 0.000u 0.000s 0.002w 13 calls -ccenergy : 9.617u 0.517s 1.933w 1 calls -F build : 0.083u 0.000s 0.013w 14 calls -Wmbej build : 0.133u 0.017s 0.023w 14 calls -C->Wmbej : 0.000u 0.000s 0.001w 14 calls -F->Wmbej : 0.067u 0.017s 0.013w 14 calls -E->Wmbej : 0.033u 0.000s 0.003w 14 calls -X->Wmbej : 0.033u 0.000s 0.004w 14 calls -Z : 0.017u 0.000s 0.003w 14 calls -T2 Build : 0.533u 0.167s 0.096w 14 calls -BT2 : 0.317u 0.117s 0.064w 14 calls -ABCD:new : 0.317u 0.117s 0.064w 14 calls -ABCD:S : 0.033u 0.000s 0.012w 14 calls -ABCD:A : 0.083u 0.033s 0.011w 14 calls -ABCD:axpy : 0.183u 0.067s 0.038w 14 calls -FT2 : 0.050u 0.017s 0.004w 14 calls -WmbejT2 : 0.067u 0.033s 0.008w 14 calls -CT2 : 0.050u 0.000s 0.011w 14 calls -cctriples : 0.783u 0.033s 0.154w 1 calls -ET_RHF : 0.133u 0.000s 0.022w 1 calls - --------------------------------------------------------------------------------------- -Total PK formation time : 0.533u 0.017s 0.405w 1 calls -HF: Form core H : 0.033u 0.017s 0.007w 1 calls -HF: Form S/X : 0.000u 0.000s 0.000w 1 calls -HF: Guess : 1.717u 0.050s 0.270w 1 calls -| SAD Guess : 1.650u 0.050s 0.260w 1 calls -HF: Form G : 0.250u 0.017s 0.040w 14 calls -| JK: D : 0.000u 0.000s 0.000w 14 calls -| JK: USO2AO : 0.000u 0.000s 0.001w 14 calls -| JK: JK : 0.233u 0.017s 0.038w 14 calls -| | PK computes JK : 0.233u 0.017s 0.038w 14 calls -| JK: AO2USO : 0.000u 0.000s 0.001w 14 calls -HF: Form F : 0.000u 0.000s 0.000w 14 calls -HF: Form D : 0.000u 0.000s 0.000w 14 calls -HF: DIIS : 0.133u 0.000s 0.028w 13 calls -| DIISManager::add_entry : 0.100u 0.000s 0.021w 13 calls -| DIISManager::extrapolate : 0.017u 0.000s 0.001w 13 calls -| | bMatrix setup : 0.000u 0.000s 0.000w 13 calls -| | bMatrix pseudoinverse : 0.000u 0.000s 0.001w 13 calls -| | New vector : 0.000u 0.000s 0.000w 13 calls -HF: Form C : 0.000u 0.000s 0.002w 13 calls -ccenergy : 9.617u 0.517s 1.933w 1 calls -| F build : 0.083u 0.000s 0.013w 14 calls -| Wmbej build : 0.133u 0.017s 0.023w 14 calls -| | C->Wmbej : 0.000u 0.000s 0.001w 14 calls -| | F->Wmbej : 0.067u 0.017s 0.013w 14 calls -| | E->Wmbej : 0.033u 0.000s 0.003w 14 calls -| | X->Wmbej : 0.033u 0.000s 0.004w 14 calls -| Z : 0.017u 0.000s 0.003w 14 calls -| T2 Build : 0.533u 0.167s 0.096w 14 calls -| | BT2 : 0.317u 0.117s 0.064w 14 calls -| | | ABCD:new : 0.317u 0.117s 0.064w 14 calls -| | | | ABCD:S : 0.033u 0.000s 0.012w 14 calls -| | | | ABCD:A : 0.083u 0.033s 0.011w 14 calls -| | | | ABCD:axpy : 0.183u 0.067s 0.038w 14 calls -| | FT2 : 0.050u 0.017s 0.004w 14 calls -| | WmbejT2 : 0.067u 0.033s 0.008w 14 calls -| | CT2 : 0.050u 0.000s 0.011w 14 calls -cctriples : 0.783u 0.033s 0.154w 1 calls -| ET_RHF : 0.133u 0.000s 0.022w 1 calls - -************************************************************************************** diff --git a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step5/Disps/3/ijk.dat b/Example/1_H2O/psi4/CMA_0A/manual_submission/Step5/Disps/3/ijk.dat deleted file mode 100644 index 502f5c85..00000000 --- a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step5/Disps/3/ijk.dat +++ /dev/null @@ -1,85 +0,0 @@ -Total number of IJK combinations =: 20 -Num. of IJK with (Gi,Gj,Gk)=(0,0,0) =: 4 - thread 0: first_ijk=0, last_ijk=0 - thread 1: first_ijk=1, last_ijk=1 - thread 2: first_ijk=2, last_ijk=2 - thread 3: first_ijk=3, last_ijk=3 -Num. of IJK with (Gi,Gj,Gk)=(0,0,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,0,2) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,0,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,1,0) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,1,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,1,2) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,1,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,2,0) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,2,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,2,2) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,2,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,3,0) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,3,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,3,2) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,3,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,0,0) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,0,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,0,2) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,0,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,1,0) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,1,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,1,2) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,1,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,2,0) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,2,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,2,2) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,2,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,3,0) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,3,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,3,2) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,3,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(2,0,0) =: 3 - thread 0: first_ijk=0, last_ijk=0 - thread 1: first_ijk=1, last_ijk=1 - thread 2: first_ijk=2, last_ijk=2 -Num. of IJK with (Gi,Gj,Gk)=(2,0,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(2,0,2) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(2,0,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(2,1,0) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(2,1,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(2,1,2) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(2,1,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(2,2,0) =: 2 - thread 0: first_ijk=0, last_ijk=0 - thread 1: first_ijk=1, last_ijk=1 -Num. of IJK with (Gi,Gj,Gk)=(2,2,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(2,2,2) =: 1 - thread 0: first_ijk=0, last_ijk=0 -Num. of IJK with (Gi,Gj,Gk)=(2,2,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(2,3,0) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(2,3,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(2,3,2) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(2,3,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(3,0,0) =: 3 - thread 0: first_ijk=0, last_ijk=0 - thread 1: first_ijk=1, last_ijk=1 - thread 2: first_ijk=2, last_ijk=2 -Num. of IJK with (Gi,Gj,Gk)=(3,0,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(3,0,2) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(3,0,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(3,1,0) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(3,1,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(3,1,2) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(3,1,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(3,2,0) =: 2 - thread 0: first_ijk=0, last_ijk=0 - thread 1: first_ijk=1, last_ijk=1 -Num. of IJK with (Gi,Gj,Gk)=(3,2,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(3,2,2) =: 1 - thread 0: first_ijk=0, last_ijk=0 -Num. of IJK with (Gi,Gj,Gk)=(3,2,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(3,3,0) =: 2 - thread 0: first_ijk=0, last_ijk=0 - thread 1: first_ijk=1, last_ijk=1 -Num. of IJK with (Gi,Gj,Gk)=(3,3,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(3,3,2) =: 1 - thread 0: first_ijk=0, last_ijk=0 -Num. of IJK with (Gi,Gj,Gk)=(3,3,3) =: 1 - thread 0: first_ijk=0, last_ijk=0 diff --git a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step5/Disps/3/input.dat b/Example/1_H2O/psi4/CMA_0A/manual_submission/Step5/Disps/3/input.dat deleted file mode 100644 index 7e4cd3c9..00000000 --- a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step5/Disps/3/input.dat +++ /dev/null @@ -1,24 +0,0 @@ -# o-Benzyne preliminary computations - -memory 14 gb - -molecule { - 0 1 - units bohr - H 0.0000000000 -1.4297377372 0.9934235292 - O 0.0000000000 -0.0000000000 -0.1205034384 - H 0.0000000000 1.4297377372 0.9934235292 -} - -set { - basis cc-pvtz - reference rhf - e_convergence 10 - d_convergence 10 - r_convergence 8 - maxiter 300 - freeze_core True -} - -e, wfn = energy('ccsd(t)', return_wfn = True) -psi4.print_out('Giraffe The Energy is %.12f \n'%(e)) diff --git a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step5/Disps/3/output.dat b/Example/1_H2O/psi4/CMA_0A/manual_submission/Step5/Disps/3/output.dat deleted file mode 100644 index 6957ff27..00000000 --- a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step5/Disps/3/output.dat +++ /dev/null @@ -1,533 +0,0 @@ - - ----------------------------------------------------------------------- - Psi4: An Open-Source Ab Initio Electronic Structure Package - Psi4 1.4a2.dev629 - - Git: Rev {master} 2938fc2 dirty - - - D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, - M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, - A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, - R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, - J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, - B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, - K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, - F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, - J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 - - Additional Code Authors - E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, - J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, - P. Verma, and M. H. Lechner - - Previous Authors, Complete List of Code Contributors, - and Citations for Specific Modules - https://github.com/psi4/psi4/blob/master/codemeta.json - https://github.com/psi4/psi4/graphs/contributors - http://psicode.org/psi4manual/master/introduction.html#citing-psifour - - ----------------------------------------------------------------------- - - - Psi4 started on: Monday, 24 October 2022 12:09PM - - Process ID: 3113 - Host: n092 - PSIDATADIR: /opt/psi/4/master/share/psi4 - Memory: 500.0 MiB - Threads: 4 - - ==> Input File <== - --------------------------------------------------------------------------- -# o-Benzyne preliminary computations - -memory 14 gb - -molecule { - 0 1 - units bohr - H 0.0000000000 -1.4297377372 0.9934235292 - O 0.0000000000 -0.0000000000 -0.1205034384 - H 0.0000000000 1.4297377372 0.9934235292 -} - -set { - basis cc-pvtz - reference rhf - e_convergence 10 - d_convergence 10 - r_convergence 8 - maxiter 300 - freeze_core True -} - -e, wfn = energy('ccsd(t)', return_wfn = True) -psi4.print_out('Giraffe The Energy is %.12f \n'%(e)) --------------------------------------------------------------------------- - - Memory set to 13.039 GiB by Python driver. - -Scratch directory: /tmp/795444.3.gen6.q/ - -*** tstart() called on n092 -*** at Mon Oct 24 12:09:40 2022 - - => Loading Basis Set <= - - Name: CC-PVTZ - Role: ORBITAL - Keyword: BASIS - atoms 1, 3 entry H line 23 file /opt/psi/4/master/share/psi4/basis/cc-pvtz.gbs - atoms 2 entry O line 262 file /opt/psi/4/master/share/psi4/basis/cc-pvtz.gbs - - - --------------------------------------------------------- - SCF - by Justin Turney, Rob Parrish, Andy Simmonett - and Daniel G. A. Smith - RHF Reference - 4 Threads, 13351 MiB Core - --------------------------------------------------------- - - ==> Geometry <== - - Molecular point group: c2v - Full point group: C2v - - Geometry (in Bohr), charge = 0, multiplicity = 1: - - Center X Y Z Mass - ------------ ----------------- ----------------- ----------------- ----------------- - H 0.000000000000 -1.429737737200 0.989261972169 1.007825032230 - O 0.000000000000 0.000000000000 -0.124664995431 15.994914619570 - H -0.000000000000 1.429737737200 0.989261972169 1.007825032230 - - Running in c2v symmetry. - - Rotational constants: A = 27.10261 B = 14.61054 C = 9.49302 [cm^-1] - Rotational constants: A = 812515.70482 B = 438013.03639 C = 284593.59570 [MHz] - Nuclear repulsion = 9.177533090036139 - - Charge = 0 - Multiplicity = 1 - Electrons = 10 - Nalpha = 5 - Nbeta = 5 - - ==> Algorithm <== - - SCF Algorithm Type is PK. - DIIS enabled. - MOM disabled. - Fractional occupation disabled. - Guess Type is SAD. - Energy threshold = 1.00e-10 - Density threshold = 1.00e-10 - Integral threshold = 0.00e+00 - - ==> Primary Basis <== - - Basis Set: CC-PVTZ - Blend: CC-PVTZ - Number of shells: 22 - Number of basis function: 58 - Number of Cartesian functions: 65 - Spherical Harmonics?: true - Max angular momentum: 3 - - ==> Integral Setup <== - - Using in-core PK algorithm. - Calculation information: - Number of atoms: 3 - Number of AO shells: 22 - Number of primitives: 42 - Number of atomic orbitals: 65 - Number of basis functions: 58 - - Integral cutoff 1.00e-12 - Number of threads: 4 - - Performing in-core PK - Using 2929232 doubles for integral storage. - We computed 43467 shell quartets total. - Whereas there are 32131 unique shell quartets. - 35.28 percent of shell quartets recomputed by reordering. - - ==> DiskJK: Disk-Based J/K Matrices <== - - J tasked: Yes - K tasked: Yes - wK tasked: No - Memory [MiB]: 10013 - Schwarz Cutoff: 1E-12 - - OpenMP threads: 4 - - Minimum eigenvalue in the overlap matrix is 2.2455522044E-03. - Reciprocal condition number of the overlap matrix is 5.1527976722E-04. - Using symmetric orthogonalization. - - ==> Pre-Iterations <== - - SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). - - ------------------------- - Irrep Nso Nmo - ------------------------- - A1 23 23 - A2 7 7 - B1 11 11 - B2 17 17 - ------------------------- - Total 58 58 - ------------------------- - - ==> Iterations <== - - Total Energy Delta E RMS |[F,P]| - - @RHF iter SAD: -75.49959411710581 -7.54996e+01 0.00000e+00 - @RHF iter 1: -75.97854585553918 -4.78952e-01 1.43642e-02 DIIS - @RHF iter 2: -76.03110024972341 -5.25544e-02 9.28022e-03 DIIS - @RHF iter 3: -76.05659809159894 -2.54978e-02 6.93086e-04 DIIS - @RHF iter 4: -76.05698788105835 -3.89789e-04 1.69546e-04 DIIS - @RHF iter 5: -76.05701255478391 -2.46737e-05 3.51171e-05 DIIS - @RHF iter 6: -76.05701411385887 -1.55907e-06 6.81077e-06 DIIS - @RHF iter 7: -76.05701417381943 -5.99606e-08 1.09261e-06 DIIS - @RHF iter 8: -76.05701417508965 -1.27022e-09 1.68825e-07 DIIS - @RHF iter 9: -76.05701417512074 -3.10934e-11 4.71595e-08 DIIS - @RHF iter 10: -76.05701417512331 -2.57216e-12 6.02356e-09 DIIS - @RHF iter 11: -76.05701417512323 8.52651e-14 8.45165e-10 DIIS - @RHF iter 12: -76.05701417512338 -1.56319e-13 1.36123e-10 DIIS - @RHF iter 13: -76.05701417512344 -5.68434e-14 1.65166e-11 DIIS - Energy and wave function converged. - - - ==> Post-Iterations <== - - Orbital Energies [Eh] - --------------------- - - Doubly Occupied: - - 1A1 -20.555246 2A1 -1.344967 1B2 -0.708077 - 3A1 -0.578075 1B1 -0.504442 - - Virtual: - - 4A1 0.142006 2B2 0.203955 3B2 0.542839 - 5A1 0.602477 6A1 0.668308 2B1 0.787320 - 7A1 0.798651 4B2 0.805413 1A2 0.861489 - 3B1 0.953533 8A1 1.133520 5B2 1.197063 - 6B2 1.524432 9A1 1.564215 4B1 2.037809 - 7B2 2.054820 2A2 2.064526 10A1 2.171531 - 11A1 2.234281 12A1 2.587265 8B2 2.963357 - 5B1 3.352470 13A1 3.488449 3A2 3.583595 - 9B2 3.655980 6B1 3.798690 10B2 3.876805 - 14A1 3.885330 4A2 3.961749 7B1 4.018161 - 11B2 4.074467 15A1 4.190886 5A2 4.309042 - 16A1 4.381646 12B2 4.585853 8B1 4.683157 - 13B2 4.861709 17A1 5.154429 18A1 5.250850 - 14B2 5.525907 9B1 6.049891 19A1 6.568448 - 10B1 6.917229 6A2 6.939553 11B1 7.002954 - 20A1 7.017251 15B2 7.050487 21A1 7.170214 - 7A2 7.234204 22A1 7.452631 16B2 7.791446 - 17B2 8.284095 23A1 12.845056 - - Final Occupation by Irrep: - A1 A2 B1 B2 - DOCC [ 3, 0, 1, 1 ] - - @RHF Final Energy: -76.05701417512344 - - => Energetics <= - - Nuclear Repulsion Energy = 9.1775330900361389 - One-Electron Energy = -123.0874821572365079 - Two-Electron Energy = 37.8529348920769237 - Total Energy = -76.0570141751234416 - -Computation Completed - - -Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] - -Properties computed using the SCF density matrix - - Nuclear Dipole Moment: [e a0] - X: 0.0000 Y: 0.0000 Z: 0.9812 - - Electronic Dipole Moment: [e a0] - X: 0.0000 Y: 0.0000 Z: -0.1817 - - Dipole Moment: [e a0] - X: 0.0000 Y: 0.0000 Z: 0.7995 Total: 0.7995 - - Dipole Moment: [D] - X: 0.0000 Y: 0.0000 Z: 2.0322 Total: 2.0322 - - -*** tstop() called on n092 at Mon Oct 24 12:09:41 2022 -Module time: - user time = 1.70 seconds = 0.03 minutes - system time = 0.02 seconds = 0.00 minutes - total time = 1 seconds = 0.02 minutes -Total time: - user time = 1.70 seconds = 0.03 minutes - system time = 0.02 seconds = 0.00 minutes - total time = 1 seconds = 0.02 minutes - MINTS: Wrapper to libmints. - by Justin Turney - - Calculation information: - Number of threads: 4 - Number of atoms: 3 - Number of AO shells: 22 - Number of SO shells: 16 - Number of primitives: 42 - Number of atomic orbitals: 65 - Number of basis functions: 58 - - Number of irreps: 4 - Integral cutoff 0.00e+00 - Number of functions per irrep: [ 23 7 11 17 ] - - OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals - stored in file 35. - - Computing two-electron integrals...done - Computed 357344 non-zero two-electron integrals. - Stored in file 33. - - -*** tstart() called on n092 -*** at Mon Oct 24 12:09:41 2022 - - - Wfn Parameters: - -------------------- - Wavefunction = CCSD_T - Number of irreps = 4 - Number of MOs = 58 - Number of active MOs = 57 - AO-Basis = NONE - Semicanonical = false - Reference = RHF - Print Level = 1 - - IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR - ----- ----- ------ ------ ------ ------ ------ - A1 23 1 2 0 20 0 - A2 7 0 0 0 7 0 - B1 11 0 1 0 10 0 - B2 17 0 1 0 16 0 - Transforming integrals... - IWL integrals will be deleted. - (OO|OO)... - Presorting SO-basis two-electron integrals. - Sorting File: SO Ints (nn|nn) nbuckets = 1 - Transforming the one-electron integrals and constructing Fock matrices - Starting first half-transformation. - Sorting half-transformed integrals. - First half integral transformation complete. - Starting second half-transformation. - Two-electron integral transformation complete. - (OO|OV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (OO|VV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (OV|OO)... - Starting first half-transformation. - Sorting half-transformed integrals. - First half integral transformation complete. - Starting second half-transformation. - Two-electron integral transformation complete. - (OV|OV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (OV|VV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (VV|OO)... - Starting first half-transformation. - Sorting half-transformed integrals. - First half integral transformation complete. - Starting second half-transformation. - Two-electron integral transformation complete. - (VV|OV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (VV|VV)... - Starting second half-transformation. - Two-electron integral transformation complete. - Frozen core energy = -61.31239137125506 - - Size of irrep 0 of integrals: 0.648 (MW) / 5.184 (MB) - Size of irrep 1 of integrals: 0.360 (MW) / 2.880 (MB) - Size of irrep 2 of integrals: 0.389 (MW) / 3.115 (MB) - Size of irrep 3 of integrals: 0.608 (MW) / 4.867 (MB) - Total: 2.006 (MW) / 16.046 (MB) - - Size of irrep 0 of integrals: 0.053 (MW) / 0.425 (MB) - Size of irrep 1 of integrals: 0.024 (MW) / 0.192 (MB) - Size of irrep 2 of integrals: 0.029 (MW) / 0.235 (MB) - Size of irrep 3 of integrals: 0.046 (MW) / 0.368 (MB) - Total: 0.152 (MW) / 1.220 (MB) - - Size of irrep 0 of tijab amplitudes: 0.005 (MW) / 0.039 (MB) - Size of irrep 1 of tijab amplitudes: 0.001 (MW) / 0.010 (MB) - Size of irrep 2 of tijab amplitudes: 0.002 (MW) / 0.020 (MB) - Size of irrep 3 of tijab amplitudes: 0.003 (MW) / 0.025 (MB) - Total: 0.012 (MW) / 0.093 (MB) - - Nuclear Rep. energy = 9.17753309003614 - SCF energy = -76.05701417512344 - One-electron energy = -41.57319055226831 - Two-electron energy = 17.65103465836390 - Reference energy = -76.05701417512334 - -*** tstop() called on n092 at Mon Oct 24 12:09:42 2022 -Module time: - user time = 0.38 seconds = 0.01 minutes - system time = 0.06 seconds = 0.00 minutes - total time = 1 seconds = 0.02 minutes -Total time: - user time = 2.52 seconds = 0.04 minutes - system time = 0.09 seconds = 0.00 minutes - total time = 2 seconds = 0.03 minutes - ************************** - * * - * CCENERGY * - * * - ************************** - - Nuclear Rep. energy (wfn) = 9.177533090036139 - SCF energy (wfn) = -76.057014175123442 - Reference energy (file100) = -76.057014175123342 - - Input parameters: - ----------------- - Wave function = CCSD_T - Reference wfn = RHF - Brueckner = No - Memory (Mbytes) = 14000.0 - Maxiter = 300 - R_Convergence = 1.0e-08 - E_Convergence = 1.0e-10 - Restart = Yes - DIIS = Yes - AO Basis = NONE - ABCD = NEW - Cache Level = 2 - Cache Type = LOW - Print Level = 1 - Num. of threads = 4 - # Amps to Print = 10 - Print MP2 Amps? = No - Analyze T2 Amps = No - Print Pair Ener = No - Local CC = No - SCS-MP2 = False - SCSN-MP2 = False - SCS-CCSD = False - -MP2 correlation energy -0.2616334936262515 - Solving CC Amplitude Equations - ------------------------------ - Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag - ---- --------------------- --------- ---------- ---------- ---------- -------- - 0 -0.261633493626252 0.000e+00 0.000000 0.000000 0.000000 0.116110 - 1 -0.261970617124236 2.908e-02 0.005692 0.009277 0.009277 0.119778 - 2 -0.266810650053264 1.003e-02 0.005891 0.009440 0.009440 0.124448 - 3 -0.267517160990026 3.215e-03 0.006476 0.010574 0.010574 0.126091 - 4 -0.267509763102089 6.543e-04 0.006514 0.010666 0.010666 0.126298 - 5 -0.267531581603323 2.068e-04 0.006534 0.010757 0.010757 0.126345 - 6 -0.267532116926323 6.197e-05 0.006540 0.010794 0.010794 0.126341 - 7 -0.267532196114843 1.988e-05 0.006543 0.010810 0.010810 0.126340 - 8 -0.267531883253032 5.091e-06 0.006544 0.010814 0.010814 0.126340 - 9 -0.267531794457016 1.049e-06 0.006544 0.010815 0.010815 0.126339 - 10 -0.267531807565571 2.349e-07 0.006544 0.010815 0.010815 0.126339 - 11 -0.267531806264065 4.575e-08 0.006544 0.010815 0.010815 0.126339 - 12 -0.267531807897283 1.014e-08 0.006544 0.010815 0.010815 0.126339 - 13 -0.267531807932922 2.446e-09 0.006544 0.010815 0.010815 0.126339 - 14 -0.267531807941729 6.069e-10 0.006544 0.010815 0.010815 0.126339 - - Iterations converged. - - - Largest TIA Amplitudes: - 2 27 -0.0074936980 - 1 0 0.0058304987 - 3 41 -0.0058116604 - 2 28 -0.0049045755 - 1 3 -0.0045333462 - 1 5 -0.0041770571 - 0 2 -0.0040083816 - 1 2 0.0038787832 - 3 46 -0.0038363300 - 1 11 -0.0037721520 - - Largest TIjAb Amplitudes: - 2 2 27 27 -0.0476604807 - 1 1 2 2 -0.0296666469 - 3 3 38 38 -0.0269536259 - 1 2 2 27 0.0259613503 - 2 1 27 2 0.0259613503 - 3 3 1 1 -0.0254750371 - 3 3 39 39 -0.0226739283 - 2 3 27 39 0.0222566755 - 3 2 39 27 0.0222566755 - 1 1 38 38 -0.0221020087 - - SCF energy (wfn) = -76.057014175123442 - Reference energy (file100) = -76.057014175123342 - - Opposite-spin MP2 correlation energy = -0.198091319084707 - Same-spin MP2 correlation energy = -0.063542174541544 - Singles MP2 correlation energy = -0.000000000000000 - MP2 correlation energy = -0.261633493626252 - * MP2 total energy = -76.318647668749591 - - Opposite-spin CCSD correlation energy = -0.210868530836249 - Same-spin CCSD correlation energy = -0.056663277105480 - Singles CCSD correlation energy = 0.000000000000000 - CCSD correlation energy = -0.267531807941729 - * CCSD total energy = -76.324545983065065 - - ************************** - * * - * CCTRIPLES * - * * - ************************** - - - Wave function = CCSD_T - Reference wfn = RHF - - Nuclear Rep. energy (wfn) = 9.177533090036139 - SCF energy (wfn) = -76.057014175123442 - Reference energy (file100) = -76.057014175123342 - CCSD energy (file100) = -0.267531807941729 - Total CCSD energy (file100) = -76.324545983065065 - - Number of ijk index combinations: 20 - Memory available in words : 1750000000 - ~Words needed per explicit thread: 32000 - Number of threads for explicit ijk threading: 4 - - MKL num_threads set to 1 for explicit threading. - - (T) energy = -0.007662469192986 - * CCSD(T) total energy = -76.332208452258058 - -Giraffe The Energy is -76.332208452258 - - Psi4 stopped on: Monday, 24 October 2022 12:09PM - Psi4 wall time for execution: 0:00:03.82 - -*** Psi4 exiting successfully. Buy a developer a beer! diff --git a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step5/Disps/3/timer.dat b/Example/1_H2O/psi4/CMA_0A/manual_submission/Step5/Disps/3/timer.dat deleted file mode 100644 index ed0aebcb..00000000 --- a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step5/Disps/3/timer.dat +++ /dev/null @@ -1,92 +0,0 @@ - -Host: n092 - -Timers On : Mon Oct 24 12:09:38 2022 -Timers Off: Mon Oct 24 12:09:44 2022 - -Wall Time: 5.91 seconds - - Time (seconds) -Module User System Wall Calls -Total PK formation time : 0.400u 0.017s 0.378w 1 calls -HF: Form core H : 0.033u 0.000s 0.007w 1 calls -HF: Form S/X : 0.000u 0.000s 0.000w 1 calls -HF: Guess : 1.233u 0.017s 0.192w 1 calls -SAD Guess : 1.167u 0.017s 0.182w 1 calls -HF: Form G : 0.367u 0.000s 0.048w 14 calls -JK: D : 0.000u 0.000s 0.000w 14 calls -JK: USO2AO : 0.017u 0.000s 0.001w 14 calls -JK: JK : 0.333u 0.000s 0.046w 14 calls -PK computes JK : 0.333u 0.000s 0.046w 14 calls -JK: AO2USO : 0.017u 0.000s 0.001w 14 calls -HF: Form F : 0.000u 0.000s 0.000w 14 calls -HF: Form D : 0.000u 0.000s 0.000w 14 calls -HF: DIIS : 0.183u 0.000s 0.036w 13 calls -DIISManager::add_entry : 0.150u 0.000s 0.030w 13 calls -DIISManager::extrapolate : 0.000u 0.000s 0.001w 13 calls -bMatrix setup : 0.000u 0.000s 0.000w 13 calls -bMatrix pseudoinverse : 0.000u 0.000s 0.000w 13 calls -New vector : 0.000u 0.000s 0.000w 13 calls -HF: Form C : 0.017u 0.000s 0.002w 13 calls -ccenergy : 9.617u 0.283s 1.895w 1 calls -F build : 0.067u 0.000s 0.012w 14 calls -Wmbej build : 0.100u 0.000s 0.021w 14 calls -C->Wmbej : 0.000u 0.000s 0.001w 14 calls -F->Wmbej : 0.083u 0.000s 0.012w 14 calls -E->Wmbej : 0.000u 0.000s 0.003w 14 calls -X->Wmbej : 0.000u 0.000s 0.004w 14 calls -Z : 0.033u 0.000s 0.002w 14 calls -T2 Build : 0.533u 0.050s 0.090w 14 calls -BT2 : 0.350u 0.050s 0.061w 14 calls -ABCD:new : 0.350u 0.050s 0.061w 14 calls -ABCD:S : 0.067u 0.017s 0.010w 14 calls -ABCD:A : 0.033u 0.017s 0.009w 14 calls -ABCD:axpy : 0.217u 0.017s 0.039w 14 calls -FT2 : 0.033u 0.000s 0.004w 14 calls -WmbejT2 : 0.050u 0.000s 0.007w 14 calls -CT2 : 0.067u 0.000s 0.010w 14 calls -cctriples : 0.767u 0.017s 0.149w 1 calls -ET_RHF : 0.117u 0.017s 0.019w 1 calls - --------------------------------------------------------------------------------------- -Total PK formation time : 0.400u 0.017s 0.378w 1 calls -HF: Form core H : 0.033u 0.000s 0.007w 1 calls -HF: Form S/X : 0.000u 0.000s 0.000w 1 calls -HF: Guess : 1.233u 0.017s 0.192w 1 calls -| SAD Guess : 1.167u 0.017s 0.182w 1 calls -HF: Form G : 0.367u 0.000s 0.048w 14 calls -| JK: D : 0.000u 0.000s 0.000w 14 calls -| JK: USO2AO : 0.017u 0.000s 0.001w 14 calls -| JK: JK : 0.333u 0.000s 0.046w 14 calls -| | PK computes JK : 0.333u 0.000s 0.046w 14 calls -| JK: AO2USO : 0.017u 0.000s 0.001w 14 calls -HF: Form F : 0.000u 0.000s 0.000w 14 calls -HF: Form D : 0.000u 0.000s 0.000w 14 calls -HF: DIIS : 0.183u 0.000s 0.036w 13 calls -| DIISManager::add_entry : 0.150u 0.000s 0.030w 13 calls -| DIISManager::extrapolate : 0.000u 0.000s 0.001w 13 calls -| | bMatrix setup : 0.000u 0.000s 0.000w 13 calls -| | bMatrix pseudoinverse : 0.000u 0.000s 0.000w 13 calls -| | New vector : 0.000u 0.000s 0.000w 13 calls -HF: Form C : 0.017u 0.000s 0.002w 13 calls -ccenergy : 9.617u 0.283s 1.895w 1 calls -| F build : 0.067u 0.000s 0.012w 14 calls -| Wmbej build : 0.100u 0.000s 0.021w 14 calls -| | C->Wmbej : 0.000u 0.000s 0.001w 14 calls -| | F->Wmbej : 0.083u 0.000s 0.012w 14 calls -| | E->Wmbej : 0.000u 0.000s 0.003w 14 calls -| | X->Wmbej : 0.000u 0.000s 0.004w 14 calls -| Z : 0.033u 0.000s 0.002w 14 calls -| T2 Build : 0.533u 0.050s 0.090w 14 calls -| | BT2 : 0.350u 0.050s 0.061w 14 calls -| | | ABCD:new : 0.350u 0.050s 0.061w 14 calls -| | | | ABCD:S : 0.067u 0.017s 0.010w 14 calls -| | | | ABCD:A : 0.033u 0.017s 0.009w 14 calls -| | | | ABCD:axpy : 0.217u 0.017s 0.039w 14 calls -| | FT2 : 0.033u 0.000s 0.004w 14 calls -| | WmbejT2 : 0.050u 0.000s 0.007w 14 calls -| | CT2 : 0.067u 0.000s 0.010w 14 calls -cctriples : 0.767u 0.017s 0.149w 1 calls -| ET_RHF : 0.117u 0.017s 0.019w 1 calls - -************************************************************************************** diff --git a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step5/Disps/4/ijk.dat b/Example/1_H2O/psi4/CMA_0A/manual_submission/Step5/Disps/4/ijk.dat deleted file mode 100644 index 502f5c85..00000000 --- a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step5/Disps/4/ijk.dat +++ /dev/null @@ -1,85 +0,0 @@ -Total number of IJK combinations =: 20 -Num. of IJK with (Gi,Gj,Gk)=(0,0,0) =: 4 - thread 0: first_ijk=0, last_ijk=0 - thread 1: first_ijk=1, last_ijk=1 - thread 2: first_ijk=2, last_ijk=2 - thread 3: first_ijk=3, last_ijk=3 -Num. of IJK with (Gi,Gj,Gk)=(0,0,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,0,2) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,0,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,1,0) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,1,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,1,2) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,1,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,2,0) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,2,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,2,2) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,2,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,3,0) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,3,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,3,2) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,3,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,0,0) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,0,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,0,2) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,0,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,1,0) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,1,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,1,2) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,1,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,2,0) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,2,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,2,2) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,2,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,3,0) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,3,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,3,2) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,3,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(2,0,0) =: 3 - thread 0: first_ijk=0, last_ijk=0 - thread 1: first_ijk=1, last_ijk=1 - thread 2: first_ijk=2, last_ijk=2 -Num. of IJK with (Gi,Gj,Gk)=(2,0,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(2,0,2) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(2,0,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(2,1,0) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(2,1,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(2,1,2) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(2,1,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(2,2,0) =: 2 - thread 0: first_ijk=0, last_ijk=0 - thread 1: first_ijk=1, last_ijk=1 -Num. of IJK with (Gi,Gj,Gk)=(2,2,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(2,2,2) =: 1 - thread 0: first_ijk=0, last_ijk=0 -Num. of IJK with (Gi,Gj,Gk)=(2,2,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(2,3,0) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(2,3,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(2,3,2) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(2,3,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(3,0,0) =: 3 - thread 0: first_ijk=0, last_ijk=0 - thread 1: first_ijk=1, last_ijk=1 - thread 2: first_ijk=2, last_ijk=2 -Num. of IJK with (Gi,Gj,Gk)=(3,0,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(3,0,2) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(3,0,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(3,1,0) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(3,1,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(3,1,2) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(3,1,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(3,2,0) =: 2 - thread 0: first_ijk=0, last_ijk=0 - thread 1: first_ijk=1, last_ijk=1 -Num. of IJK with (Gi,Gj,Gk)=(3,2,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(3,2,2) =: 1 - thread 0: first_ijk=0, last_ijk=0 -Num. of IJK with (Gi,Gj,Gk)=(3,2,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(3,3,0) =: 2 - thread 0: first_ijk=0, last_ijk=0 - thread 1: first_ijk=1, last_ijk=1 -Num. of IJK with (Gi,Gj,Gk)=(3,3,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(3,3,2) =: 1 - thread 0: first_ijk=0, last_ijk=0 -Num. of IJK with (Gi,Gj,Gk)=(3,3,3) =: 1 - thread 0: first_ijk=0, last_ijk=0 diff --git a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step5/Disps/4/input.dat b/Example/1_H2O/psi4/CMA_0A/manual_submission/Step5/Disps/4/input.dat deleted file mode 100644 index dd054647..00000000 --- a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step5/Disps/4/input.dat +++ /dev/null @@ -1,24 +0,0 @@ -# o-Benzyne preliminary computations - -memory 14 gb - -molecule { - 0 1 - units bohr - H -0.0000000000 -1.4190102621 0.9944799011 - O 0.0000000000 -0.0000000000 -0.1226161821 - H 0.0000000000 1.4190102621 0.9944799011 -} - -set { - basis cc-pvtz - reference rhf - e_convergence 10 - d_convergence 10 - r_convergence 8 - maxiter 300 - freeze_core True -} - -e, wfn = energy('ccsd(t)', return_wfn = True) -psi4.print_out('Giraffe The Energy is %.12f \n'%(e)) diff --git a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step5/Disps/4/output.dat b/Example/1_H2O/psi4/CMA_0A/manual_submission/Step5/Disps/4/output.dat deleted file mode 100644 index f447de58..00000000 --- a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step5/Disps/4/output.dat +++ /dev/null @@ -1,533 +0,0 @@ - - ----------------------------------------------------------------------- - Psi4: An Open-Source Ab Initio Electronic Structure Package - Psi4 1.4a2.dev629 - - Git: Rev {master} 2938fc2 dirty - - - D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, - M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, - A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, - R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, - J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, - B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, - K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, - F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, - J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 - - Additional Code Authors - E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, - J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, - P. Verma, and M. H. Lechner - - Previous Authors, Complete List of Code Contributors, - and Citations for Specific Modules - https://github.com/psi4/psi4/blob/master/codemeta.json - https://github.com/psi4/psi4/graphs/contributors - http://psicode.org/psi4manual/master/introduction.html#citing-psifour - - ----------------------------------------------------------------------- - - - Psi4 started on: Monday, 24 October 2022 12:09PM - - Process ID: 31419 - Host: n059 - PSIDATADIR: /opt/psi/4/master/share/psi4 - Memory: 500.0 MiB - Threads: 4 - - ==> Input File <== - --------------------------------------------------------------------------- -# o-Benzyne preliminary computations - -memory 14 gb - -molecule { - 0 1 - units bohr - H -0.0000000000 -1.4190102621 0.9944799011 - O 0.0000000000 -0.0000000000 -0.1226161821 - H 0.0000000000 1.4190102621 0.9944799011 -} - -set { - basis cc-pvtz - reference rhf - e_convergence 10 - d_convergence 10 - r_convergence 8 - maxiter 300 - freeze_core True -} - -e, wfn = energy('ccsd(t)', return_wfn = True) -psi4.print_out('Giraffe The Energy is %.12f \n'%(e)) --------------------------------------------------------------------------- - - Memory set to 13.039 GiB by Python driver. - -Scratch directory: /tmp/795444.4.gen4.q/ - -*** tstart() called on n059 -*** at Mon Oct 24 12:09:41 2022 - - => Loading Basis Set <= - - Name: CC-PVTZ - Role: ORBITAL - Keyword: BASIS - atoms 1, 3 entry H line 23 file /opt/psi/4/master/share/psi4/basis/cc-pvtz.gbs - atoms 2 entry O line 262 file /opt/psi/4/master/share/psi4/basis/cc-pvtz.gbs - - - --------------------------------------------------------- - SCF - by Justin Turney, Rob Parrish, Andy Simmonett - and Daniel G. A. Smith - RHF Reference - 4 Threads, 13351 MiB Core - --------------------------------------------------------- - - ==> Geometry <== - - Molecular point group: c2v - Full point group: C2v - - Geometry (in Bohr), charge = 0, multiplicity = 1: - - Center X Y Z Mass - ------------ ----------------- ----------------- ----------------- ----------------- - H 0.000000000000 -1.419010262100 0.992076416598 1.007825032230 - O 0.000000000000 0.000000000000 -0.125019666602 15.994914619570 - H -0.000000000000 1.419010262100 0.992076416598 1.007825032230 - - Running in c2v symmetry. - - Rotational constants: A = 26.94905 B = 14.83228 C = 9.56685 [cm^-1] - Rotational constants: A = 807912.15503 B = 444660.67669 C = 286807.08735 [MHz] - Nuclear repulsion = 9.211909119201454 - - Charge = 0 - Multiplicity = 1 - Electrons = 10 - Nalpha = 5 - Nbeta = 5 - - ==> Algorithm <== - - SCF Algorithm Type is PK. - DIIS enabled. - MOM disabled. - Fractional occupation disabled. - Guess Type is SAD. - Energy threshold = 1.00e-10 - Density threshold = 1.00e-10 - Integral threshold = 0.00e+00 - - ==> Primary Basis <== - - Basis Set: CC-PVTZ - Blend: CC-PVTZ - Number of shells: 22 - Number of basis function: 58 - Number of Cartesian functions: 65 - Spherical Harmonics?: true - Max angular momentum: 3 - - ==> Integral Setup <== - - Using in-core PK algorithm. - Calculation information: - Number of atoms: 3 - Number of AO shells: 22 - Number of primitives: 42 - Number of atomic orbitals: 65 - Number of basis functions: 58 - - Integral cutoff 1.00e-12 - Number of threads: 4 - - Performing in-core PK - Using 2929232 doubles for integral storage. - We computed 43467 shell quartets total. - Whereas there are 32131 unique shell quartets. - 35.28 percent of shell quartets recomputed by reordering. - - ==> DiskJK: Disk-Based J/K Matrices <== - - J tasked: Yes - K tasked: Yes - wK tasked: No - Memory [MiB]: 10013 - Schwarz Cutoff: 1E-12 - - OpenMP threads: 4 - - Minimum eigenvalue in the overlap matrix is 2.2204393572E-03. - Reciprocal condition number of the overlap matrix is 5.0856305681E-04. - Using symmetric orthogonalization. - - ==> Pre-Iterations <== - - SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). - - ------------------------- - Irrep Nso Nmo - ------------------------- - A1 23 23 - A2 7 7 - B1 11 11 - B2 17 17 - ------------------------- - Total 58 58 - ------------------------- - - ==> Iterations <== - - Total Energy Delta E RMS |[F,P]| - - @RHF iter SAD: -75.50442186484079 -7.55044e+01 0.00000e+00 - @RHF iter 1: -75.97880216717510 -4.74380e-01 1.43753e-02 DIIS - @RHF iter 2: -76.03143997095371 -5.26378e-02 9.25871e-03 DIIS - @RHF iter 3: -76.05678555013094 -2.53456e-02 6.90476e-04 DIIS - @RHF iter 4: -76.05716991187677 -3.84362e-04 1.67690e-04 DIIS - @RHF iter 5: -76.05719387524475 -2.39634e-05 3.47164e-05 DIIS - @RHF iter 6: -76.05719538635832 -1.51111e-06 6.70815e-06 DIIS - @RHF iter 7: -76.05719544403982 -5.76815e-08 1.06612e-06 DIIS - @RHF iter 8: -76.05719544522738 -1.18756e-09 1.60593e-07 DIIS - @RHF iter 9: -76.05719544525473 -2.73559e-11 4.46549e-08 DIIS - @RHF iter 10: -76.05719544525707 -2.33058e-12 5.89142e-09 DIIS - @RHF iter 11: -76.05719544525714 -7.10543e-14 8.25250e-10 DIIS - @RHF iter 12: -76.05719544525715 -1.42109e-14 1.33389e-10 DIIS - @RHF iter 13: -76.05719544525715 0.00000e+00 1.62040e-11 DIIS - Energy and wave function converged. - - - ==> Post-Iterations <== - - Orbital Energies [Eh] - --------------------- - - Doubly Occupied: - - 1A1 -20.554917 2A1 -1.347193 1B2 -0.708839 - 3A1 -0.579880 1B1 -0.504913 - - Virtual: - - 4A1 0.142249 2B2 0.204390 3B2 0.543293 - 5A1 0.606604 6A1 0.667298 2B1 0.787219 - 7A1 0.796464 4B2 0.805832 1A2 0.863448 - 3B1 0.951513 8A1 1.131715 5B2 1.200759 - 6B2 1.526131 9A1 1.570849 4B1 2.041897 - 7B2 2.049487 2A2 2.064599 10A1 2.173518 - 11A1 2.232419 12A1 2.586464 8B2 2.968048 - 5B1 3.346807 13A1 3.487315 3A2 3.590858 - 9B2 3.664455 6B1 3.800634 10B2 3.880592 - 14A1 3.887989 4A2 3.966111 7B1 4.017437 - 11B2 4.074265 15A1 4.195851 5A2 4.311763 - 16A1 4.380283 12B2 4.604253 8B1 4.685344 - 13B2 4.869762 17A1 5.171143 18A1 5.252499 - 14B2 5.526285 9B1 6.059094 19A1 6.589039 - 10B1 6.926916 6A2 6.943813 11B1 7.005167 - 20A1 7.027567 15B2 7.049440 21A1 7.178590 - 7A2 7.243591 22A1 7.452140 16B2 7.802991 - 17B2 8.303485 23A1 12.898976 - - Final Occupation by Irrep: - A1 A2 B1 B2 - DOCC [ 3, 0, 1, 1 ] - - @RHF Final Energy: -76.05719544525715 - - => Energetics <= - - Nuclear Repulsion Energy = 9.2119091192014544 - One-Electron Energy = -123.1467272556230910 - Two-Electron Energy = 37.8776226911644969 - Total Energy = -76.0571954452571504 - -Computation Completed - - -Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] - -Properties computed using the SCF density matrix - - Nuclear Dipole Moment: [e a0] - X: 0.0000 Y: 0.0000 Z: 0.9840 - - Electronic Dipole Moment: [e a0] - X: 0.0000 Y: 0.0000 Z: -0.1820 - - Dipole Moment: [e a0] - X: 0.0000 Y: 0.0000 Z: 0.8020 Total: 0.8020 - - Dipole Moment: [D] - X: 0.0000 Y: 0.0000 Z: 2.0386 Total: 2.0386 - - -*** tstop() called on n059 at Mon Oct 24 12:09:42 2022 -Module time: - user time = 2.12 seconds = 0.04 minutes - system time = 0.06 seconds = 0.00 minutes - total time = 1 seconds = 0.02 minutes -Total time: - user time = 2.12 seconds = 0.04 minutes - system time = 0.06 seconds = 0.00 minutes - total time = 1 seconds = 0.02 minutes - MINTS: Wrapper to libmints. - by Justin Turney - - Calculation information: - Number of threads: 4 - Number of atoms: 3 - Number of AO shells: 22 - Number of SO shells: 16 - Number of primitives: 42 - Number of atomic orbitals: 65 - Number of basis functions: 58 - - Number of irreps: 4 - Integral cutoff 0.00e+00 - Number of functions per irrep: [ 23 7 11 17 ] - - OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals - stored in file 35. - - Computing two-electron integrals...done - Computed 359414 non-zero two-electron integrals. - Stored in file 33. - - -*** tstart() called on n059 -*** at Mon Oct 24 12:09:42 2022 - - - Wfn Parameters: - -------------------- - Wavefunction = CCSD_T - Number of irreps = 4 - Number of MOs = 58 - Number of active MOs = 57 - AO-Basis = NONE - Semicanonical = false - Reference = RHF - Print Level = 1 - - IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR - ----- ----- ------ ------ ------ ------ ------ - A1 23 1 2 0 20 0 - A2 7 0 0 0 7 0 - B1 11 0 1 0 10 0 - B2 17 0 1 0 16 0 - Transforming integrals... - IWL integrals will be deleted. - (OO|OO)... - Presorting SO-basis two-electron integrals. - Sorting File: SO Ints (nn|nn) nbuckets = 1 - Transforming the one-electron integrals and constructing Fock matrices - Starting first half-transformation. - Sorting half-transformed integrals. - First half integral transformation complete. - Starting second half-transformation. - Two-electron integral transformation complete. - (OO|OV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (OO|VV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (OV|OO)... - Starting first half-transformation. - Sorting half-transformed integrals. - First half integral transformation complete. - Starting second half-transformation. - Two-electron integral transformation complete. - (OV|OV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (OV|VV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (VV|OO)... - Starting first half-transformation. - Sorting half-transformed integrals. - First half integral transformation complete. - Starting second half-transformation. - Two-electron integral transformation complete. - (VV|OV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (VV|VV)... - Starting second half-transformation. - Two-electron integral transformation complete. - Frozen core energy = -61.32032063813742 - - Size of irrep 0 of integrals: 0.648 (MW) / 5.184 (MB) - Size of irrep 1 of integrals: 0.360 (MW) / 2.880 (MB) - Size of irrep 2 of integrals: 0.389 (MW) / 3.115 (MB) - Size of irrep 3 of integrals: 0.608 (MW) / 4.867 (MB) - Total: 2.006 (MW) / 16.046 (MB) - - Size of irrep 0 of integrals: 0.053 (MW) / 0.425 (MB) - Size of irrep 1 of integrals: 0.024 (MW) / 0.192 (MB) - Size of irrep 2 of integrals: 0.029 (MW) / 0.235 (MB) - Size of irrep 3 of integrals: 0.046 (MW) / 0.368 (MB) - Total: 0.152 (MW) / 1.220 (MB) - - Size of irrep 0 of tijab amplitudes: 0.005 (MW) / 0.039 (MB) - Size of irrep 1 of tijab amplitudes: 0.001 (MW) / 0.010 (MB) - Size of irrep 2 of tijab amplitudes: 0.002 (MW) / 0.020 (MB) - Size of irrep 3 of tijab amplitudes: 0.003 (MW) / 0.025 (MB) - Total: 0.012 (MW) / 0.093 (MB) - - Nuclear Rep. energy = 9.21190911920145 - SCF energy = -76.05719544525715 - One-electron energy = -41.61591927565749 - Two-electron energy = 17.66713534933633 - Reference energy = -76.05719544525714 - -*** tstop() called on n059 at Mon Oct 24 12:09:42 2022 -Module time: - user time = 0.33 seconds = 0.01 minutes - system time = 0.06 seconds = 0.00 minutes - total time = 0 seconds = 0.00 minutes -Total time: - user time = 3.00 seconds = 0.05 minutes - system time = 0.13 seconds = 0.00 minutes - total time = 1 seconds = 0.02 minutes - ************************** - * * - * CCENERGY * - * * - ************************** - - Nuclear Rep. energy (wfn) = 9.211909119201454 - SCF energy (wfn) = -76.057195445257150 - Reference energy (file100) = -76.057195445257136 - - Input parameters: - ----------------- - Wave function = CCSD_T - Reference wfn = RHF - Brueckner = No - Memory (Mbytes) = 14000.0 - Maxiter = 300 - R_Convergence = 1.0e-08 - E_Convergence = 1.0e-10 - Restart = Yes - DIIS = Yes - AO Basis = NONE - ABCD = NEW - Cache Level = 2 - Cache Type = LOW - Print Level = 1 - Num. of threads = 4 - # Amps to Print = 10 - Print MP2 Amps? = No - Analyze T2 Amps = No - Print Pair Ener = No - Local CC = No - SCS-MP2 = False - SCSN-MP2 = False - SCS-CCSD = False - -MP2 correlation energy -0.2614400692520319 - Solving CC Amplitude Equations - ------------------------------ - Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag - ---- --------------------- --------- ---------- ---------- ---------- -------- - 0 -0.261440069252032 0.000e+00 0.000000 0.000000 0.000000 0.115846 - 1 -0.261830193886575 2.895e-02 0.005670 0.009239 0.009239 0.119495 - 2 -0.266640511733320 9.950e-03 0.005867 0.009396 0.009396 0.124123 - 3 -0.267339480936235 3.183e-03 0.006446 0.010514 0.010514 0.125743 - 4 -0.267331707586628 6.457e-04 0.006483 0.010601 0.010601 0.125947 - 5 -0.267353224903686 2.025e-04 0.006503 0.010688 0.010688 0.125994 - 6 -0.267353788837904 6.005e-05 0.006508 0.010723 0.010723 0.125990 - 7 -0.267353880203465 1.932e-05 0.006511 0.010739 0.010739 0.125989 - 8 -0.267353580175863 4.975e-06 0.006512 0.010743 0.010743 0.125989 - 9 -0.267353493379868 1.020e-06 0.006512 0.010744 0.010744 0.125988 - 10 -0.267353506064731 2.273e-07 0.006512 0.010744 0.010744 0.125988 - 11 -0.267353504796615 4.411e-08 0.006512 0.010744 0.010744 0.125988 - 12 -0.267353506366258 9.733e-09 0.006512 0.010744 0.010744 0.125988 - 13 -0.267353506396870 2.347e-09 0.006512 0.010744 0.010744 0.125988 - 14 -0.267353506404610 5.809e-10 0.006512 0.010744 0.010744 0.125988 - - Iterations converged. - - - Largest TIA Amplitudes: - 2 27 -0.0074205912 - 3 41 -0.0057691820 - 1 0 0.0057456754 - 2 28 -0.0049517677 - 1 3 -0.0045667172 - 1 5 -0.0041276127 - 0 2 -0.0039652016 - 1 2 0.0038830208 - 3 46 -0.0038218209 - 1 11 -0.0037719572 - - Largest TIjAb Amplitudes: - 2 2 27 27 -0.0476024091 - 1 1 2 2 -0.0295947602 - 3 3 38 38 -0.0268067909 - 1 2 2 27 0.0258999173 - 2 1 27 2 0.0258999173 - 3 3 1 1 -0.0251285202 - 3 3 39 39 -0.0227242869 - 2 3 27 39 0.0222606517 - 3 2 39 27 0.0222606517 - 1 1 38 38 -0.0220399976 - - SCF energy (wfn) = -76.057195445257150 - Reference energy (file100) = -76.057195445257136 - - Opposite-spin MP2 correlation energy = -0.197934639994511 - Same-spin MP2 correlation energy = -0.063505429257521 - Singles MP2 correlation energy = -0.000000000000000 - MP2 correlation energy = -0.261440069252032 - * MP2 total energy = -76.318635514509168 - - Opposite-spin CCSD correlation energy = -0.210688723893449 - Same-spin CCSD correlation energy = -0.056664782511162 - Singles CCSD correlation energy = 0.000000000000000 - CCSD correlation energy = -0.267353506404610 - * CCSD total energy = -76.324548951661740 - - ************************** - * * - * CCTRIPLES * - * * - ************************** - - - Wave function = CCSD_T - Reference wfn = RHF - - Nuclear Rep. energy (wfn) = 9.211909119201454 - SCF energy (wfn) = -76.057195445257150 - Reference energy (file100) = -76.057195445257136 - CCSD energy (file100) = -0.267353506404610 - Total CCSD energy (file100) = -76.324548951661740 - - Number of ijk index combinations: 20 - Memory available in words : 1750000000 - ~Words needed per explicit thread: 32000 - Number of threads for explicit ijk threading: 4 - - MKL num_threads set to 1 for explicit threading. - - (T) energy = -0.007640207590082 - * CCSD(T) total energy = -76.332189159251826 - -Giraffe The Energy is -76.332189159252 - - Psi4 stopped on: Monday, 24 October 2022 12:09PM - Psi4 wall time for execution: 0:00:03.95 - -*** Psi4 exiting successfully. Buy a developer a beer! diff --git a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step5/Disps/4/timer.dat b/Example/1_H2O/psi4/CMA_0A/manual_submission/Step5/Disps/4/timer.dat deleted file mode 100644 index f3890b40..00000000 --- a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step5/Disps/4/timer.dat +++ /dev/null @@ -1,92 +0,0 @@ - -Host: n059 - -Timers On : Mon Oct 24 12:09:38 2022 -Timers Off: Mon Oct 24 12:09:44 2022 - -Wall Time: 6.14 seconds - - Time (seconds) -Module User System Wall Calls -Total PK formation time : 0.683u 0.017s 0.437w 1 calls -HF: Form core H : 0.050u 0.000s 0.008w 1 calls -HF: Form S/X : 0.000u 0.000s 0.000w 1 calls -HF: Guess : 1.783u 0.050s 0.287w 1 calls -SAD Guess : 1.717u 0.050s 0.276w 1 calls -HF: Form G : 0.267u 0.017s 0.038w 14 calls -JK: D : 0.000u 0.000s 0.000w 14 calls -JK: USO2AO : 0.033u 0.000s 0.001w 14 calls -JK: JK : 0.217u 0.017s 0.036w 14 calls -PK computes JK : 0.217u 0.017s 0.036w 14 calls -JK: AO2USO : 0.017u 0.000s 0.001w 14 calls -HF: Form F : 0.000u 0.000s 0.000w 14 calls -HF: Form D : 0.000u 0.000s 0.000w 14 calls -HF: DIIS : 0.067u 0.000s 0.015w 13 calls -DIISManager::add_entry : 0.033u 0.000s 0.008w 13 calls -DIISManager::extrapolate : 0.000u 0.000s 0.001w 13 calls -bMatrix setup : 0.000u 0.000s 0.000w 13 calls -bMatrix pseudoinverse : 0.000u 0.000s 0.001w 13 calls -New vector : 0.000u 0.000s 0.000w 13 calls -HF: Form C : 0.033u 0.000s 0.002w 13 calls -ccenergy : 9.950u 0.567s 2.012w 1 calls -F build : 0.067u 0.000s 0.013w 14 calls -Wmbej build : 0.117u 0.017s 0.023w 14 calls -C->Wmbej : 0.000u 0.000s 0.001w 14 calls -F->Wmbej : 0.067u 0.017s 0.013w 14 calls -E->Wmbej : 0.017u 0.000s 0.003w 14 calls -X->Wmbej : 0.017u 0.000s 0.004w 14 calls -Z : 0.033u 0.000s 0.003w 14 calls -T2 Build : 0.500u 0.167s 0.094w 14 calls -BT2 : 0.317u 0.100s 0.063w 14 calls -ABCD:new : 0.317u 0.100s 0.063w 14 calls -ABCD:S : 0.067u 0.017s 0.012w 14 calls -ABCD:A : 0.067u 0.067s 0.011w 14 calls -ABCD:axpy : 0.167u 0.017s 0.037w 14 calls -FT2 : 0.000u 0.033s 0.004w 14 calls -WmbejT2 : 0.033u 0.017s 0.007w 14 calls -CT2 : 0.050u 0.017s 0.011w 14 calls -cctriples : 0.800u 0.033s 0.160w 1 calls -ET_RHF : 0.133u 0.000s 0.022w 1 calls - --------------------------------------------------------------------------------------- -Total PK formation time : 0.683u 0.017s 0.437w 1 calls -HF: Form core H : 0.050u 0.000s 0.008w 1 calls -HF: Form S/X : 0.000u 0.000s 0.000w 1 calls -HF: Guess : 1.783u 0.050s 0.287w 1 calls -| SAD Guess : 1.717u 0.050s 0.276w 1 calls -HF: Form G : 0.267u 0.017s 0.038w 14 calls -| JK: D : 0.000u 0.000s 0.000w 14 calls -| JK: USO2AO : 0.033u 0.000s 0.001w 14 calls -| JK: JK : 0.217u 0.017s 0.036w 14 calls -| | PK computes JK : 0.217u 0.017s 0.036w 14 calls -| JK: AO2USO : 0.017u 0.000s 0.001w 14 calls -HF: Form F : 0.000u 0.000s 0.000w 14 calls -HF: Form D : 0.000u 0.000s 0.000w 14 calls -HF: DIIS : 0.067u 0.000s 0.015w 13 calls -| DIISManager::add_entry : 0.033u 0.000s 0.008w 13 calls -| DIISManager::extrapolate : 0.000u 0.000s 0.001w 13 calls -| | bMatrix setup : 0.000u 0.000s 0.000w 13 calls -| | bMatrix pseudoinverse : 0.000u 0.000s 0.001w 13 calls -| | New vector : 0.000u 0.000s 0.000w 13 calls -HF: Form C : 0.033u 0.000s 0.002w 13 calls -ccenergy : 9.950u 0.567s 2.012w 1 calls -| F build : 0.067u 0.000s 0.013w 14 calls -| Wmbej build : 0.117u 0.017s 0.023w 14 calls -| | C->Wmbej : 0.000u 0.000s 0.001w 14 calls -| | F->Wmbej : 0.067u 0.017s 0.013w 14 calls -| | E->Wmbej : 0.017u 0.000s 0.003w 14 calls -| | X->Wmbej : 0.017u 0.000s 0.004w 14 calls -| Z : 0.033u 0.000s 0.003w 14 calls -| T2 Build : 0.500u 0.167s 0.094w 14 calls -| | BT2 : 0.317u 0.100s 0.063w 14 calls -| | | ABCD:new : 0.317u 0.100s 0.063w 14 calls -| | | | ABCD:S : 0.067u 0.017s 0.012w 14 calls -| | | | ABCD:A : 0.067u 0.067s 0.011w 14 calls -| | | | ABCD:axpy : 0.167u 0.017s 0.037w 14 calls -| | FT2 : 0.000u 0.033s 0.004w 14 calls -| | WmbejT2 : 0.033u 0.017s 0.007w 14 calls -| | CT2 : 0.050u 0.017s 0.011w 14 calls -cctriples : 0.800u 0.033s 0.160w 1 calls -| ET_RHF : 0.133u 0.000s 0.022w 1 calls - -************************************************************************************** diff --git a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step5/Disps/5/ijk.dat b/Example/1_H2O/psi4/CMA_0A/manual_submission/Step5/Disps/5/ijk.dat deleted file mode 100644 index 502f5c85..00000000 --- a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step5/Disps/5/ijk.dat +++ /dev/null @@ -1,85 +0,0 @@ -Total number of IJK combinations =: 20 -Num. of IJK with (Gi,Gj,Gk)=(0,0,0) =: 4 - thread 0: first_ijk=0, last_ijk=0 - thread 1: first_ijk=1, last_ijk=1 - thread 2: first_ijk=2, last_ijk=2 - thread 3: first_ijk=3, last_ijk=3 -Num. of IJK with (Gi,Gj,Gk)=(0,0,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,0,2) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,0,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,1,0) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,1,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,1,2) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,1,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,2,0) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,2,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,2,2) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,2,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,3,0) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,3,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,3,2) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,3,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,0,0) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,0,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,0,2) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,0,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,1,0) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,1,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,1,2) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,1,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,2,0) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,2,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,2,2) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,2,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,3,0) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,3,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,3,2) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,3,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(2,0,0) =: 3 - thread 0: first_ijk=0, last_ijk=0 - thread 1: first_ijk=1, last_ijk=1 - thread 2: first_ijk=2, last_ijk=2 -Num. of IJK with (Gi,Gj,Gk)=(2,0,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(2,0,2) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(2,0,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(2,1,0) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(2,1,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(2,1,2) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(2,1,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(2,2,0) =: 2 - thread 0: first_ijk=0, last_ijk=0 - thread 1: first_ijk=1, last_ijk=1 -Num. of IJK with (Gi,Gj,Gk)=(2,2,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(2,2,2) =: 1 - thread 0: first_ijk=0, last_ijk=0 -Num. of IJK with (Gi,Gj,Gk)=(2,2,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(2,3,0) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(2,3,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(2,3,2) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(2,3,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(3,0,0) =: 3 - thread 0: first_ijk=0, last_ijk=0 - thread 1: first_ijk=1, last_ijk=1 - thread 2: first_ijk=2, last_ijk=2 -Num. of IJK with (Gi,Gj,Gk)=(3,0,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(3,0,2) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(3,0,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(3,1,0) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(3,1,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(3,1,2) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(3,1,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(3,2,0) =: 2 - thread 0: first_ijk=0, last_ijk=0 - thread 1: first_ijk=1, last_ijk=1 -Num. of IJK with (Gi,Gj,Gk)=(3,2,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(3,2,2) =: 1 - thread 0: first_ijk=0, last_ijk=0 -Num. of IJK with (Gi,Gj,Gk)=(3,2,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(3,3,0) =: 2 - thread 0: first_ijk=0, last_ijk=0 - thread 1: first_ijk=1, last_ijk=1 -Num. of IJK with (Gi,Gj,Gk)=(3,3,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(3,3,2) =: 1 - thread 0: first_ijk=0, last_ijk=0 -Num. of IJK with (Gi,Gj,Gk)=(3,3,3) =: 1 - thread 0: first_ijk=0, last_ijk=0 diff --git a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step5/Disps/5/input.dat b/Example/1_H2O/psi4/CMA_0A/manual_submission/Step5/Disps/5/input.dat deleted file mode 100644 index 9b54a951..00000000 --- a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step5/Disps/5/input.dat +++ /dev/null @@ -1,24 +0,0 @@ -# o-Benzyne preliminary computations - -memory 14 gb - -molecule { - 0 1 - units bohr - H 0.0000000000 -1.4302408701 0.9973681169 - O 0.0000000000 0.0000000000 -0.1283926137 - H 0.0000000000 1.4302408701 0.9973681169 -} - -set { - basis cc-pvtz - reference rhf - e_convergence 10 - d_convergence 10 - r_convergence 8 - maxiter 300 - freeze_core True -} - -e, wfn = energy('ccsd(t)', return_wfn = True) -psi4.print_out('Giraffe The Energy is %.12f \n'%(e)) diff --git a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step5/Disps/5/output.dat b/Example/1_H2O/psi4/CMA_0A/manual_submission/Step5/Disps/5/output.dat deleted file mode 100644 index 0da1364d..00000000 --- a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step5/Disps/5/output.dat +++ /dev/null @@ -1,533 +0,0 @@ - - ----------------------------------------------------------------------- - Psi4: An Open-Source Ab Initio Electronic Structure Package - Psi4 1.4a2.dev629 - - Git: Rev {master} 2938fc2 dirty - - - D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, - M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, - A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, - R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, - J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, - B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, - K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, - F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, - J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 - - Additional Code Authors - E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, - J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, - P. Verma, and M. H. Lechner - - Previous Authors, Complete List of Code Contributors, - and Citations for Specific Modules - https://github.com/psi4/psi4/blob/master/codemeta.json - https://github.com/psi4/psi4/graphs/contributors - http://psicode.org/psi4manual/master/introduction.html#citing-psifour - - ----------------------------------------------------------------------- - - - Psi4 started on: Monday, 24 October 2022 12:10PM - - Process ID: 54790 - Host: n072 - PSIDATADIR: /opt/psi/4/master/share/psi4 - Memory: 500.0 MiB - Threads: 4 - - ==> Input File <== - --------------------------------------------------------------------------- -# o-Benzyne preliminary computations - -memory 14 gb - -molecule { - 0 1 - units bohr - H 0.0000000000 -1.4302408701 0.9973681169 - O 0.0000000000 0.0000000000 -0.1283926137 - H 0.0000000000 1.4302408701 0.9973681169 -} - -set { - basis cc-pvtz - reference rhf - e_convergence 10 - d_convergence 10 - r_convergence 8 - maxiter 300 - freeze_core True -} - -e, wfn = energy('ccsd(t)', return_wfn = True) -psi4.print_out('Giraffe The Energy is %.12f \n'%(e)) --------------------------------------------------------------------------- - - Memory set to 13.039 GiB by Python driver. - -Scratch directory: /tmp/795444.5.gen5.q/ - -*** tstart() called on n072 -*** at Mon Oct 24 12:10:07 2022 - - => Loading Basis Set <= - - Name: CC-PVTZ - Role: ORBITAL - Keyword: BASIS - atoms 1, 3 entry H line 23 file /opt/psi/4/master/share/psi4/basis/cc-pvtz.gbs - atoms 2 entry O line 262 file /opt/psi/4/master/share/psi4/basis/cc-pvtz.gbs - - - --------------------------------------------------------- - SCF - by Justin Turney, Rob Parrish, Andy Simmonett - and Daniel G. A. Smith - RHF Reference - 4 Threads, 13351 MiB Core - --------------------------------------------------------- - - ==> Geometry <== - - Molecular point group: c2v - Full point group: C2v - - Geometry (in Bohr), charge = 0, multiplicity = 1: - - Center X Y Z Mass - ------------ ----------------- ----------------- ----------------- ----------------- - H 0.000000000000 -1.430240870100 0.999771361082 1.007825032230 - O 0.000000000000 0.000000000000 -0.125989369518 15.994914619570 - H -0.000000000000 1.430240870100 0.999771361082 1.007825032230 - - Running in c2v symmetry. - - Rotational constants: A = 26.53581 B = 14.60026 C = 9.41825 [cm^-1] - Rotational constants: A = 795523.49331 B = 437704.92044 C = 282352.03103 [MHz] - Nuclear repulsion = 9.140102104398824 - - Charge = 0 - Multiplicity = 1 - Electrons = 10 - Nalpha = 5 - Nbeta = 5 - - ==> Algorithm <== - - SCF Algorithm Type is PK. - DIIS enabled. - MOM disabled. - Fractional occupation disabled. - Guess Type is SAD. - Energy threshold = 1.00e-10 - Density threshold = 1.00e-10 - Integral threshold = 0.00e+00 - - ==> Primary Basis <== - - Basis Set: CC-PVTZ - Blend: CC-PVTZ - Number of shells: 22 - Number of basis function: 58 - Number of Cartesian functions: 65 - Spherical Harmonics?: true - Max angular momentum: 3 - - ==> Integral Setup <== - - Using in-core PK algorithm. - Calculation information: - Number of atoms: 3 - Number of AO shells: 22 - Number of primitives: 42 - Number of atomic orbitals: 65 - Number of basis functions: 58 - - Integral cutoff 1.00e-12 - Number of threads: 4 - - Performing in-core PK - Using 2929232 doubles for integral storage. - We computed 43467 shell quartets total. - Whereas there are 32131 unique shell quartets. - 35.28 percent of shell quartets recomputed by reordering. - - ==> DiskJK: Disk-Based J/K Matrices <== - - J tasked: Yes - K tasked: Yes - wK tasked: No - Memory [MiB]: 10013 - Schwarz Cutoff: 1E-12 - - OpenMP threads: 4 - - Minimum eigenvalue in the overlap matrix is 2.2827219794E-03. - Reciprocal condition number of the overlap matrix is 5.2443026696E-04. - Using symmetric orthogonalization. - - ==> Pre-Iterations <== - - SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). - - ------------------------- - Irrep Nso Nmo - ------------------------- - A1 23 23 - A2 7 7 - B1 11 11 - B2 17 17 - ------------------------- - Total 58 58 - ------------------------- - - ==> Iterations <== - - Total Energy Delta E RMS |[F,P]| - - @RHF iter SAD: -75.49524361565521 -7.54952e+01 0.00000e+00 - @RHF iter 1: -75.97790371711916 -4.82660e-01 1.43554e-02 DIIS - @RHF iter 2: -76.03043280237461 -5.25291e-02 9.32281e-03 DIIS - @RHF iter 3: -76.05621911475950 -2.57863e-02 6.97168e-04 DIIS - @RHF iter 4: -76.05661439961017 -3.95285e-04 1.72021e-04 DIIS - @RHF iter 5: -76.05663993281122 -2.55332e-05 3.56664e-05 DIIS - @RHF iter 6: -76.05664154245979 -1.60965e-06 6.88363e-06 DIIS - @RHF iter 7: -76.05664160332928 -6.08695e-08 1.08958e-06 DIIS - @RHF iter 8: -76.05664160457582 -1.24653e-09 1.68139e-07 DIIS - @RHF iter 9: -76.05664160460630 -3.04823e-11 4.71921e-08 DIIS - @RHF iter 10: -76.05664160460893 -2.62901e-12 6.11248e-09 DIIS - @RHF iter 11: -76.05664160460888 4.26326e-14 8.61004e-10 DIIS - @RHF iter 12: -76.05664160460904 -1.56319e-13 1.39172e-10 DIIS - @RHF iter 13: -76.05664160460907 -2.84217e-14 1.64819e-11 DIIS - Energy and wave function converged. - - - ==> Post-Iterations <== - - Orbital Energies [Eh] - --------------------- - - Doubly Occupied: - - 1A1 -20.556250 2A1 -1.343307 1B2 -0.704781 - 3A1 -0.578431 1B1 -0.504307 - - Virtual: - - 4A1 0.141473 2B2 0.203696 3B2 0.540200 - 5A1 0.602094 6A1 0.668678 2B1 0.787179 - 7A1 0.795128 4B2 0.805696 1A2 0.861849 - 3B1 0.950704 8A1 1.137193 5B2 1.196323 - 6B2 1.519402 9A1 1.559131 4B1 2.038699 - 7B2 2.060286 2A2 2.061686 10A1 2.171346 - 11A1 2.234875 12A1 2.582304 8B2 2.961461 - 5B1 3.347161 13A1 3.483541 3A2 3.585358 - 9B2 3.653736 6B1 3.794484 10B2 3.872210 - 14A1 3.885591 4A2 3.960752 7B1 4.016240 - 11B2 4.070981 15A1 4.186392 5A2 4.299893 - 16A1 4.369353 12B2 4.584265 8B1 4.678809 - 13B2 4.853725 17A1 5.143093 18A1 5.247835 - 14B2 5.521557 9B1 6.044225 19A1 6.560261 - 10B1 6.900302 6A2 6.931254 11B1 7.004086 - 20A1 7.006864 15B2 7.024632 21A1 7.174187 - 7A2 7.227151 22A1 7.446087 16B2 7.783384 - 17B2 8.270067 23A1 12.775017 - - Final Occupation by Irrep: - A1 A2 B1 B2 - DOCC [ 3, 0, 1, 1 ] - - @RHF Final Energy: -76.05664160460907 - - => Energetics <= - - Nuclear Repulsion Energy = 9.1401021043988244 - One-Electron Energy = -123.0193372194413115 - Two-Electron Energy = 37.8225935104334212 - Total Energy = -76.0566416046090694 - -Computation Completed - - -Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] - -Properties computed using the SCF density matrix - - Nuclear Dipole Moment: [e a0] - X: 0.0000 Y: 0.0000 Z: 0.9916 - - Electronic Dipole Moment: [e a0] - X: 0.0000 Y: 0.0000 Z: -0.1872 - - Dipole Moment: [e a0] - X: 0.0000 Y: 0.0000 Z: 0.8044 Total: 0.8044 - - Dipole Moment: [D] - X: 0.0000 Y: 0.0000 Z: 2.0445 Total: 2.0445 - - -*** tstop() called on n072 at Mon Oct 24 12:10:08 2022 -Module time: - user time = 2.00 seconds = 0.03 minutes - system time = 0.05 seconds = 0.00 minutes - total time = 1 seconds = 0.02 minutes -Total time: - user time = 2.00 seconds = 0.03 minutes - system time = 0.05 seconds = 0.00 minutes - total time = 1 seconds = 0.02 minutes - MINTS: Wrapper to libmints. - by Justin Turney - - Calculation information: - Number of threads: 4 - Number of atoms: 3 - Number of AO shells: 22 - Number of SO shells: 16 - Number of primitives: 42 - Number of atomic orbitals: 65 - Number of basis functions: 58 - - Number of irreps: 4 - Integral cutoff 0.00e+00 - Number of functions per irrep: [ 23 7 11 17 ] - - OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals - stored in file 35. - - Computing two-electron integrals...done - Computed 358866 non-zero two-electron integrals. - Stored in file 33. - - -*** tstart() called on n072 -*** at Mon Oct 24 12:10:08 2022 - - - Wfn Parameters: - -------------------- - Wavefunction = CCSD_T - Number of irreps = 4 - Number of MOs = 58 - Number of active MOs = 57 - AO-Basis = NONE - Semicanonical = false - Reference = RHF - Print Level = 1 - - IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR - ----- ----- ------ ------ ------ ------ ------ - A1 23 1 2 0 20 0 - A2 7 0 0 0 7 0 - B1 11 0 1 0 10 0 - B2 17 0 1 0 16 0 - Transforming integrals... - IWL integrals will be deleted. - (OO|OO)... - Presorting SO-basis two-electron integrals. - Sorting File: SO Ints (nn|nn) nbuckets = 1 - Transforming the one-electron integrals and constructing Fock matrices - Starting first half-transformation. - Sorting half-transformed integrals. - First half integral transformation complete. - Starting second half-transformation. - Two-electron integral transformation complete. - (OO|OV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (OO|VV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (OV|OO)... - Starting first half-transformation. - Sorting half-transformed integrals. - First half integral transformation complete. - Starting second half-transformation. - Two-electron integral transformation complete. - (OV|OV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (OV|VV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (VV|OO)... - Starting first half-transformation. - Sorting half-transformed integrals. - First half integral transformation complete. - Starting second half-transformation. - Two-electron integral transformation complete. - (VV|OV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (VV|VV)... - Starting second half-transformation. - Two-electron integral transformation complete. - Frozen core energy = -61.30307628804487 - - Size of irrep 0 of integrals: 0.648 (MW) / 5.184 (MB) - Size of irrep 1 of integrals: 0.360 (MW) / 2.880 (MB) - Size of irrep 2 of integrals: 0.389 (MW) / 3.115 (MB) - Size of irrep 3 of integrals: 0.608 (MW) / 4.867 (MB) - Total: 2.006 (MW) / 16.046 (MB) - - Size of irrep 0 of integrals: 0.053 (MW) / 0.425 (MB) - Size of irrep 1 of integrals: 0.024 (MW) / 0.192 (MB) - Size of irrep 2 of integrals: 0.029 (MW) / 0.235 (MB) - Size of irrep 3 of integrals: 0.046 (MW) / 0.368 (MB) - Total: 0.152 (MW) / 1.220 (MB) - - Size of irrep 0 of tijab amplitudes: 0.005 (MW) / 0.039 (MB) - Size of irrep 1 of tijab amplitudes: 0.001 (MW) / 0.010 (MB) - Size of irrep 2 of tijab amplitudes: 0.002 (MW) / 0.020 (MB) - Size of irrep 3 of tijab amplitudes: 0.003 (MW) / 0.025 (MB) - Total: 0.012 (MW) / 0.093 (MB) - - Nuclear Rep. energy = 9.14010210439882 - SCF energy = -76.05664160460907 - One-electron energy = -41.52568405401338 - Two-electron energy = 17.63201663305032 - Reference energy = -76.05664160460910 - -*** tstop() called on n072 at Mon Oct 24 12:10:08 2022 -Module time: - user time = 0.30 seconds = 0.00 minutes - system time = 0.08 seconds = 0.00 minutes - total time = 0 seconds = 0.00 minutes -Total time: - user time = 2.91 seconds = 0.05 minutes - system time = 0.15 seconds = 0.00 minutes - total time = 1 seconds = 0.02 minutes - ************************** - * * - * CCENERGY * - * * - ************************** - - Nuclear Rep. energy (wfn) = 9.140102104398824 - SCF energy (wfn) = -76.056641604609069 - Reference energy (file100) = -76.056641604609098 - - Input parameters: - ----------------- - Wave function = CCSD_T - Reference wfn = RHF - Brueckner = No - Memory (Mbytes) = 14000.0 - Maxiter = 300 - R_Convergence = 1.0e-08 - E_Convergence = 1.0e-10 - Restart = Yes - DIIS = Yes - AO Basis = NONE - ABCD = NEW - Cache Level = 2 - Cache Type = LOW - Print Level = 1 - Num. of threads = 4 - # Amps to Print = 10 - Print MP2 Amps? = No - Analyze T2 Amps = No - Print Pair Ener = No - Local CC = No - SCS-MP2 = False - SCSN-MP2 = False - SCS-CCSD = False - -MP2 correlation energy -0.2619830651385289 - Solving CC Amplitude Equations - ------------------------------ - Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag - ---- --------------------- --------- ---------- ---------- ---------- -------- - 0 -0.261983065138529 0.000e+00 0.000000 0.000000 0.000000 0.116576 - 1 -0.262226124363965 2.929e-02 0.005744 0.009355 0.009355 0.120249 - 2 -0.267109224254998 1.014e-02 0.005943 0.009516 0.009516 0.124985 - 3 -0.267830754199921 3.269e-03 0.006540 0.010675 0.010675 0.126669 - 4 -0.267823090621204 6.659e-04 0.006579 0.010771 0.010771 0.126882 - 5 -0.267845419624269 2.117e-04 0.006601 0.010865 0.010865 0.126931 - 6 -0.267845940495201 6.348e-05 0.006607 0.010903 0.010903 0.126927 - 7 -0.267846019385556 2.032e-05 0.006610 0.010920 0.010920 0.126925 - 8 -0.267845697382047 5.224e-06 0.006610 0.010924 0.010924 0.126925 - 9 -0.267845606052074 1.077e-06 0.006611 0.010925 0.010925 0.126925 - 10 -0.267845619213879 2.424e-07 0.006611 0.010925 0.010925 0.126925 - 11 -0.267845617872383 4.712e-08 0.006611 0.010925 0.010925 0.126925 - 12 -0.267845619556380 1.048e-08 0.006611 0.010925 0.010925 0.126925 - 13 -0.267845619602619 2.508e-09 0.006611 0.010925 0.010925 0.126925 - 14 -0.267845619613337 6.275e-10 0.006611 0.010925 0.010925 0.126925 - - Iterations converged. - - - Largest TIA Amplitudes: - 2 27 -0.0076263414 - 1 0 0.0059548966 - 3 41 -0.0058727648 - 2 28 -0.0049162461 - 1 3 -0.0045527652 - 1 5 -0.0042461370 - 0 2 -0.0040828326 - 3 46 -0.0038740184 - 1 2 0.0038312876 - 1 11 -0.0037987475 - - Largest TIjAb Amplitudes: - 2 2 27 27 -0.0477127475 - 1 1 2 2 -0.0295830837 - 3 3 38 38 -0.0273493330 - 1 2 2 27 0.0259502188 - 2 1 27 2 0.0259502188 - 3 3 1 1 -0.0255197202 - 3 3 39 39 -0.0226194277 - 1 1 38 38 -0.0222719111 - 2 3 27 39 0.0222667905 - 3 2 39 27 0.0222667905 - - SCF energy (wfn) = -76.056641604609069 - Reference energy (file100) = -76.056641604609098 - - Opposite-spin MP2 correlation energy = -0.198363000003236 - Same-spin MP2 correlation energy = -0.063620065135293 - Singles MP2 correlation energy = -0.000000000000000 - MP2 correlation energy = -0.261983065138529 - * MP2 total energy = -76.318624669747621 - - Opposite-spin CCSD correlation energy = -0.211162963243281 - Same-spin CCSD correlation energy = -0.056682656370056 - Singles CCSD correlation energy = 0.000000000000000 - CCSD correlation energy = -0.267845619613337 - * CCSD total energy = -76.324487224222437 - - ************************** - * * - * CCTRIPLES * - * * - ************************** - - - Wave function = CCSD_T - Reference wfn = RHF - - Nuclear Rep. energy (wfn) = 9.140102104398824 - SCF energy (wfn) = -76.056641604609069 - Reference energy (file100) = -76.056641604609098 - CCSD energy (file100) = -0.267845619613337 - Total CCSD energy (file100) = -76.324487224222437 - - Number of ijk index combinations: 20 - Memory available in words : 1750000000 - ~Words needed per explicit thread: 32000 - Number of threads for explicit ijk threading: 4 - - MKL num_threads set to 1 for explicit threading. - - (T) energy = -0.007702411564537 - * CCSD(T) total energy = -76.332189635786975 - -Giraffe The Energy is -76.332189635787 - - Psi4 stopped on: Monday, 24 October 2022 12:10PM - Psi4 wall time for execution: 0:00:03.26 - -*** Psi4 exiting successfully. Buy a developer a beer! diff --git a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step5/Disps/5/timer.dat b/Example/1_H2O/psi4/CMA_0A/manual_submission/Step5/Disps/5/timer.dat deleted file mode 100644 index b3fb5584..00000000 --- a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step5/Disps/5/timer.dat +++ /dev/null @@ -1,92 +0,0 @@ - -Host: n072 - -Timers On : Mon Oct 24 12:10:06 2022 -Timers Off: Mon Oct 24 12:10:10 2022 - -Wall Time: 4.41 seconds - - Time (seconds) -Module User System Wall Calls -Total PK formation time : 0.517u 0.017s 0.169w 1 calls -HF: Form core H : 0.050u 0.000s 0.007w 1 calls -HF: Form S/X : 0.000u 0.000s 0.000w 1 calls -HF: Guess : 1.733u 0.050s 0.266w 1 calls -SAD Guess : 1.667u 0.033s 0.255w 1 calls -HF: Form G : 0.250u 0.000s 0.040w 14 calls -JK: D : 0.000u 0.000s 0.000w 14 calls -JK: USO2AO : 0.017u 0.000s 0.001w 14 calls -JK: JK : 0.233u 0.000s 0.038w 14 calls -PK computes JK : 0.233u 0.000s 0.038w 14 calls -JK: AO2USO : 0.000u 0.000s 0.001w 14 calls -HF: Form F : 0.000u 0.000s 0.000w 14 calls -HF: Form D : 0.000u 0.000s 0.000w 14 calls -HF: DIIS : 0.050u 0.000s 0.008w 13 calls -DIISManager::add_entry : 0.000u 0.000s 0.001w 13 calls -DIISManager::extrapolate : 0.000u 0.000s 0.001w 13 calls -bMatrix setup : 0.000u 0.000s 0.000w 13 calls -bMatrix pseudoinverse : 0.000u 0.000s 0.001w 13 calls -New vector : 0.000u 0.000s 0.000w 13 calls -HF: Form C : 0.017u 0.000s 0.002w 13 calls -ccenergy : 9.333u 0.500s 1.869w 1 calls -F build : 0.033u 0.000s 0.013w 14 calls -Wmbej build : 0.150u 0.033s 0.024w 14 calls -C->Wmbej : 0.000u 0.000s 0.001w 14 calls -F->Wmbej : 0.117u 0.017s 0.014w 14 calls -E->Wmbej : 0.017u 0.000s 0.003w 14 calls -X->Wmbej : 0.000u 0.017s 0.005w 14 calls -Z : 0.017u 0.000s 0.003w 14 calls -T2 Build : 0.567u 0.100s 0.099w 14 calls -BT2 : 0.400u 0.067s 0.067w 14 calls -ABCD:new : 0.400u 0.067s 0.067w 14 calls -ABCD:S : 0.100u 0.000s 0.012w 14 calls -ABCD:A : 0.067u 0.017s 0.012w 14 calls -ABCD:axpy : 0.217u 0.050s 0.040w 14 calls -FT2 : 0.017u 0.000s 0.004w 14 calls -WmbejT2 : 0.017u 0.017s 0.008w 14 calls -CT2 : 0.083u 0.017s 0.011w 14 calls -cctriples : 0.683u 0.050s 0.135w 1 calls -ET_RHF : 0.150u 0.000s 0.022w 1 calls - --------------------------------------------------------------------------------------- -Total PK formation time : 0.517u 0.017s 0.169w 1 calls -HF: Form core H : 0.050u 0.000s 0.007w 1 calls -HF: Form S/X : 0.000u 0.000s 0.000w 1 calls -HF: Guess : 1.733u 0.050s 0.266w 1 calls -| SAD Guess : 1.667u 0.033s 0.255w 1 calls -HF: Form G : 0.250u 0.000s 0.040w 14 calls -| JK: D : 0.000u 0.000s 0.000w 14 calls -| JK: USO2AO : 0.017u 0.000s 0.001w 14 calls -| JK: JK : 0.233u 0.000s 0.038w 14 calls -| | PK computes JK : 0.233u 0.000s 0.038w 14 calls -| JK: AO2USO : 0.000u 0.000s 0.001w 14 calls -HF: Form F : 0.000u 0.000s 0.000w 14 calls -HF: Form D : 0.000u 0.000s 0.000w 14 calls -HF: DIIS : 0.050u 0.000s 0.008w 13 calls -| DIISManager::add_entry : 0.000u 0.000s 0.001w 13 calls -| DIISManager::extrapolate : 0.000u 0.000s 0.001w 13 calls -| | bMatrix setup : 0.000u 0.000s 0.000w 13 calls -| | bMatrix pseudoinverse : 0.000u 0.000s 0.001w 13 calls -| | New vector : 0.000u 0.000s 0.000w 13 calls -HF: Form C : 0.017u 0.000s 0.002w 13 calls -ccenergy : 9.333u 0.500s 1.869w 1 calls -| F build : 0.033u 0.000s 0.013w 14 calls -| Wmbej build : 0.150u 0.033s 0.024w 14 calls -| | C->Wmbej : 0.000u 0.000s 0.001w 14 calls -| | F->Wmbej : 0.117u 0.017s 0.014w 14 calls -| | E->Wmbej : 0.017u 0.000s 0.003w 14 calls -| | X->Wmbej : 0.000u 0.017s 0.005w 14 calls -| Z : 0.017u 0.000s 0.003w 14 calls -| T2 Build : 0.567u 0.100s 0.099w 14 calls -| | BT2 : 0.400u 0.067s 0.067w 14 calls -| | | ABCD:new : 0.400u 0.067s 0.067w 14 calls -| | | | ABCD:S : 0.100u 0.000s 0.012w 14 calls -| | | | ABCD:A : 0.067u 0.017s 0.012w 14 calls -| | | | ABCD:axpy : 0.217u 0.050s 0.040w 14 calls -| | FT2 : 0.017u 0.000s 0.004w 14 calls -| | WmbejT2 : 0.017u 0.017s 0.008w 14 calls -| | CT2 : 0.083u 0.017s 0.011w 14 calls -cctriples : 0.683u 0.050s 0.135w 1 calls -| ET_RHF : 0.150u 0.000s 0.022w 1 calls - -************************************************************************************** diff --git a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step5/Disps/6/ijk.dat b/Example/1_H2O/psi4/CMA_0A/manual_submission/Step5/Disps/6/ijk.dat deleted file mode 100644 index c7020b85..00000000 --- a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step5/Disps/6/ijk.dat +++ /dev/null @@ -1,21 +0,0 @@ -Total number of IJK combinations =: 20 -Num. of IJK with (Gi,Gj,Gk)=(0,0,0) =: 10 - thread 0: first_ijk=0, last_ijk=2 - thread 1: first_ijk=3, last_ijk=5 - thread 2: first_ijk=6, last_ijk=7 - thread 3: first_ijk=8, last_ijk=9 -Num. of IJK with (Gi,Gj,Gk)=(0,0,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,1,0) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,1,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,0,0) =: 6 - thread 0: first_ijk=0, last_ijk=1 - thread 1: first_ijk=2, last_ijk=3 - thread 2: first_ijk=4, last_ijk=4 - thread 3: first_ijk=5, last_ijk=5 -Num. of IJK with (Gi,Gj,Gk)=(1,0,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,1,0) =: 3 - thread 0: first_ijk=0, last_ijk=0 - thread 1: first_ijk=1, last_ijk=1 - thread 2: first_ijk=2, last_ijk=2 -Num. of IJK with (Gi,Gj,Gk)=(1,1,1) =: 1 - thread 0: first_ijk=0, last_ijk=0 diff --git a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step5/Disps/6/input.dat b/Example/1_H2O/psi4/CMA_0A/manual_submission/Step5/Disps/6/input.dat deleted file mode 100644 index 0f8e2cc6..00000000 --- a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step5/Disps/6/input.dat +++ /dev/null @@ -1,24 +0,0 @@ -# o-Benzyne preliminary computations - -memory 14 gb - -molecule { - 0 1 - units bohr - H -0.0000000000 -1.4271169329 0.9978774446 - O 0.0000000000 0.0049723268 -0.1254971809 - H 0.0000000000 1.4221446061 0.9939633563 -} - -set { - basis cc-pvtz - reference rhf - e_convergence 10 - d_convergence 10 - r_convergence 8 - maxiter 300 - freeze_core True -} - -e, wfn = energy('ccsd(t)', return_wfn = True) -psi4.print_out('Giraffe The Energy is %.12f \n'%(e)) diff --git a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step5/Disps/6/output.dat b/Example/1_H2O/psi4/CMA_0A/manual_submission/Step5/Disps/6/output.dat deleted file mode 100644 index 2162055c..00000000 --- a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step5/Disps/6/output.dat +++ /dev/null @@ -1,523 +0,0 @@ - - ----------------------------------------------------------------------- - Psi4: An Open-Source Ab Initio Electronic Structure Package - Psi4 1.4a2.dev629 - - Git: Rev {master} 2938fc2 dirty - - - D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, - M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, - A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, - R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, - J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, - B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, - K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, - F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, - J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 - - Additional Code Authors - E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, - J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, - P. Verma, and M. H. Lechner - - Previous Authors, Complete List of Code Contributors, - and Citations for Specific Modules - https://github.com/psi4/psi4/blob/master/codemeta.json - https://github.com/psi4/psi4/graphs/contributors - http://psicode.org/psi4manual/master/introduction.html#citing-psifour - - ----------------------------------------------------------------------- - - - Psi4 started on: Monday, 24 October 2022 12:10PM - - Process ID: 31522 - Host: n059 - PSIDATADIR: /opt/psi/4/master/share/psi4 - Memory: 500.0 MiB - Threads: 4 - - ==> Input File <== - --------------------------------------------------------------------------- -# o-Benzyne preliminary computations - -memory 14 gb - -molecule { - 0 1 - units bohr - H -0.0000000000 -1.4271169329 0.9978774446 - O 0.0000000000 0.0049723268 -0.1254971809 - H 0.0000000000 1.4221446061 0.9939633563 -} - -set { - basis cc-pvtz - reference rhf - e_convergence 10 - d_convergence 10 - r_convergence 8 - maxiter 300 - freeze_core True -} - -e, wfn = energy('ccsd(t)', return_wfn = True) -psi4.print_out('Giraffe The Energy is %.12f \n'%(e)) --------------------------------------------------------------------------- - - Memory set to 13.039 GiB by Python driver. - -Scratch directory: /tmp/795444.6.gen4.q/ - -*** tstart() called on n059 -*** at Mon Oct 24 12:10:07 2022 - - => Loading Basis Set <= - - Name: CC-PVTZ - Role: ORBITAL - Keyword: BASIS - atoms 1, 3 entry H line 23 file /opt/psi/4/master/share/psi4/basis/cc-pvtz.gbs - atoms 2 entry O line 262 file /opt/psi/4/master/share/psi4/basis/cc-pvtz.gbs - - - --------------------------------------------------------- - SCF - by Justin Turney, Rob Parrish, Andy Simmonett - and Daniel G. A. Smith - RHF Reference - 4 Threads, 13351 MiB Core - --------------------------------------------------------- - - ==> Geometry <== - - Molecular point group: cs - Full point group: Cs - - Geometry (in Bohr), charge = 0, multiplicity = 1: - - Center X Y Z Mass - ------------ ----------------- ----------------- ----------------- ----------------- - H 1.431254543714 -0.997871318980 0.000000000000 1.007825032230 - O -0.000834715986 0.125503306520 0.000000000000 15.994914619570 - H -1.418006995286 -0.993957230680 0.000000000000 1.007825032230 - - Running in cs symmetry. - - Rotational constants: A = 26.74439 B = 14.71429 C = 9.49198 [cm^-1] - Rotational constants: A = 801776.73281 B = 441123.42707 C = 284562.27744 [MHz] - Nuclear repulsion = 9.175997752648408 - - Charge = 0 - Multiplicity = 1 - Electrons = 10 - Nalpha = 5 - Nbeta = 5 - - ==> Algorithm <== - - SCF Algorithm Type is PK. - DIIS enabled. - MOM disabled. - Fractional occupation disabled. - Guess Type is SAD. - Energy threshold = 1.00e-10 - Density threshold = 1.00e-10 - Integral threshold = 0.00e+00 - - ==> Primary Basis <== - - Basis Set: CC-PVTZ - Blend: CC-PVTZ - Number of shells: 22 - Number of basis function: 58 - Number of Cartesian functions: 65 - Spherical Harmonics?: true - Max angular momentum: 3 - - ==> Integral Setup <== - - Using in-core PK algorithm. - Calculation information: - Number of atoms: 3 - Number of AO shells: 22 - Number of primitives: 42 - Number of atomic orbitals: 65 - Number of basis functions: 58 - - Integral cutoff 1.00e-12 - Number of threads: 4 - - Performing in-core PK - Using 2929232 doubles for integral storage. - We computed 43467 shell quartets total. - Whereas there are 32131 unique shell quartets. - 35.28 percent of shell quartets recomputed by reordering. - - ==> DiskJK: Disk-Based J/K Matrices <== - - J tasked: Yes - K tasked: Yes - wK tasked: No - Memory [MiB]: 10013 - Schwarz Cutoff: 1E-12 - - OpenMP threads: 4 - - Minimum eigenvalue in the overlap matrix is 2.5222793320E-03. - Reciprocal condition number of the overlap matrix is 4.9300249913E-04. - Using symmetric orthogonalization. - - ==> Pre-Iterations <== - - SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). - - ------------------------- - Irrep Nso Nmo - ------------------------- - A' 40 40 - A" 18 18 - ------------------------- - Total 58 58 - ------------------------- - - ==> Iterations <== - - Total Energy Delta E RMS |[F,P]| - - @RHF iter SAD: -75.49982990582789 -7.54998e+01 0.00000e+00 - @RHF iter 1: -75.97834956928203 -4.78520e-01 1.02943e-02 DIIS - @RHF iter 2: -76.03093590714511 -5.25863e-02 6.65787e-03 DIIS - @RHF iter 3: -76.05650222755094 -2.55663e-02 4.97220e-04 DIIS - @RHF iter 4: -76.05689212342321 -3.89896e-04 1.21735e-04 DIIS - @RHF iter 5: -76.05691687698827 -2.47536e-05 2.52303e-05 DIIS - @RHF iter 6: -76.05691843885459 -1.56187e-06 4.87434e-06 DIIS - @RHF iter 7: -76.05691849824724 -5.93926e-08 7.73255e-07 DIIS - @RHF iter 8: -76.05691849946761 -1.22037e-09 1.18036e-07 DIIS - @RHF iter 9: -76.05691849949687 -2.92601e-11 3.30063e-08 DIIS - @RHF iter 10: -76.05691849949929 -2.41585e-12 4.32460e-09 DIIS - @RHF iter 11: -76.05691849949929 0.00000e+00 6.29487e-10 DIIS - @RHF iter 12: -76.05691849949933 -4.26326e-14 1.24971e-10 DIIS - @RHF iter 13: -76.05691849949935 -1.42109e-14 2.20298e-11 DIIS - Energy and wave function converged. - - - ==> Post-Iterations <== - - Orbital Energies [Eh] - --------------------- - - Doubly Occupied: - - 1Ap -20.555582 2Ap -1.345254 3Ap -0.706810 - 4Ap -0.579150 1App -0.504609 - - Virtual: - - 5Ap 0.141858 6Ap 0.204047 7Ap 0.541684 - 8Ap 0.604408 9Ap 0.667983 2App 0.787191 - 10Ap 0.795795 11Ap 0.805775 3App 0.862663 - 4App 0.951103 12Ap 1.134401 13Ap 1.198550 - 14Ap 1.522148 15Ap 1.565635 5App 2.040152 - 16Ap 2.054906 6App 2.063289 17Ap 2.172471 - 18Ap 2.233642 19Ap 2.584353 20Ap 2.964785 - 7App 3.346991 21Ap 3.485406 8App 3.588102 - 22Ap 3.659063 9App 3.797567 23Ap 3.876020 - 24Ap 3.887132 10App 3.963392 11App 4.016808 - 25Ap 4.072523 26Ap 4.191261 12App 4.305846 - 27Ap 4.374883 28Ap 4.594173 13App 4.682107 - 29Ap 4.861363 30Ap 5.157623 31Ap 5.250128 - 32Ap 5.523857 14App 6.051665 33Ap 6.574661 - 15App 6.910012 16App 6.940886 17App 7.004761 - 34Ap 7.012527 35Ap 7.042028 36Ap 7.176123 - 18App 7.235497 37Ap 7.448982 38Ap 7.793290 - 39Ap 8.286717 40Ap 12.837042 - - Final Occupation by Irrep: - Ap App - DOCC [ 4, 1 ] - - @RHF Final Energy: -76.05691849949935 - - => Energetics <= - - Nuclear Repulsion Energy = 9.1759977526484082 - One-Electron Energy = -123.0830212550144438 - Two-Electron Energy = 37.8501050028666768 - Total Energy = -76.0569184994993464 - -Computation Completed - - -Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] - -Properties computed using the SCF density matrix - - Nuclear Dipole Moment: [e a0] - X: 0.0066 Y: -0.9878 Z: 0.0000 - - Electronic Dipole Moment: [e a0] - X: -0.0029 Y: 0.1846 Z: 0.0000 - - Dipole Moment: [e a0] - X: 0.0036 Y: -0.8032 Z: 0.0000 Total: 0.8032 - - Dipole Moment: [D] - X: 0.0092 Y: -2.0416 Z: 0.0000 Total: 2.0416 - - -*** tstop() called on n059 at Mon Oct 24 12:10:08 2022 -Module time: - user time = 2.11 seconds = 0.04 minutes - system time = 0.05 seconds = 0.00 minutes - total time = 1 seconds = 0.02 minutes -Total time: - user time = 2.11 seconds = 0.04 minutes - system time = 0.05 seconds = 0.00 minutes - total time = 1 seconds = 0.02 minutes - MINTS: Wrapper to libmints. - by Justin Turney - - Calculation information: - Number of threads: 4 - Number of atoms: 3 - Number of AO shells: 22 - Number of SO shells: 22 - Number of primitives: 42 - Number of atomic orbitals: 65 - Number of basis functions: 58 - - Number of irreps: 2 - Integral cutoff 0.00e+00 - Number of functions per irrep: [ 40 18 ] - - OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals - stored in file 35. - - Computing two-electron integrals...done - Computed 711527 non-zero two-electron integrals. - Stored in file 33. - - -*** tstart() called on n059 -*** at Mon Oct 24 12:10:08 2022 - - - Wfn Parameters: - -------------------- - Wavefunction = CCSD_T - Number of irreps = 2 - Number of MOs = 58 - Number of active MOs = 57 - AO-Basis = NONE - Semicanonical = false - Reference = RHF - Print Level = 1 - - IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR - ----- ----- ------ ------ ------ ------ ------ - Ap 40 1 3 0 36 0 - App 18 0 1 0 17 0 - Transforming integrals... - IWL integrals will be deleted. - (OO|OO)... - Presorting SO-basis two-electron integrals. - Sorting File: SO Ints (nn|nn) nbuckets = 1 - Transforming the one-electron integrals and constructing Fock matrices - Starting first half-transformation. - Sorting half-transformed integrals. - First half integral transformation complete. - Starting second half-transformation. - Two-electron integral transformation complete. - (OO|OV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (OO|VV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (OV|OO)... - Starting first half-transformation. - Sorting half-transformed integrals. - First half integral transformation complete. - Starting second half-transformation. - Two-electron integral transformation complete. - (OV|OV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (OV|VV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (VV|OO)... - Starting first half-transformation. - Sorting half-transformed integrals. - First half integral transformation complete. - Starting second half-transformation. - Two-electron integral transformation complete. - (VV|OV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (VV|VV)... - Starting second half-transformation. - Two-electron integral transformation complete. - Frozen core energy = -61.31169827078089 - - Size of irrep 0 of integrals: 2.512 (MW) / 20.098 (MB) - Size of irrep 1 of integrals: 1.498 (MW) / 11.985 (MB) - Total: 4.010 (MW) / 32.083 (MB) - - Size of irrep 0 of integrals: 0.198 (MW) / 1.585 (MB) - Size of irrep 1 of integrals: 0.106 (MW) / 0.852 (MB) - Total: 0.305 (MW) / 2.437 (MB) - - Size of irrep 0 of tijab amplitudes: 0.016 (MW) / 0.127 (MB) - Size of irrep 1 of tijab amplitudes: 0.007 (MW) / 0.059 (MB) - Total: 0.023 (MW) / 0.186 (MB) - - Nuclear Rep. energy = 9.17599775264841 - SCF energy = -76.05691849949935 - One-electron energy = -41.57078924436900 - Two-electron energy = 17.64957126300233 - Reference energy = -76.05691849949915 - -*** tstop() called on n059 at Mon Oct 24 12:10:09 2022 -Module time: - user time = 1.46 seconds = 0.02 minutes - system time = 0.12 seconds = 0.00 minutes - total time = 1 seconds = 0.02 minutes -Total time: - user time = 4.17 seconds = 0.07 minutes - system time = 0.19 seconds = 0.00 minutes - total time = 2 seconds = 0.03 minutes - ************************** - * * - * CCENERGY * - * * - ************************** - - Nuclear Rep. energy (wfn) = 9.175997752648408 - SCF energy (wfn) = -76.056918499499346 - Reference energy (file100) = -76.056918499499147 - - Input parameters: - ----------------- - Wave function = CCSD_T - Reference wfn = RHF - Brueckner = No - Memory (Mbytes) = 14000.0 - Maxiter = 300 - R_Convergence = 1.0e-08 - E_Convergence = 1.0e-10 - Restart = Yes - DIIS = Yes - AO Basis = NONE - ABCD = NEW - Cache Level = 2 - Cache Type = LOW - Print Level = 1 - Num. of threads = 4 - # Amps to Print = 10 - Print MP2 Amps? = No - Analyze T2 Amps = No - Print Pair Ener = No - Local CC = No - SCS-MP2 = False - SCSN-MP2 = False - SCS-CCSD = False - -MP2 correlation energy -0.2617109429676909 - Solving CC Amplitude Equations - ------------------------------ - Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag - ---- --------------------- --------- ---------- ---------- ---------- -------- - 0 -0.261710942967691 0.000e+00 0.000000 0.000000 0.000000 0.116250 - 1 -0.262027923795535 2.912e-02 0.005707 0.009298 0.009298 0.119915 - 2 -0.266874600546012 1.004e-02 0.005905 0.009457 0.009457 0.124607 - 3 -0.267584789293016 3.226e-03 0.006493 0.010595 0.010595 0.126264 - 4 -0.267577063850162 6.558e-04 0.006531 0.010687 0.010687 0.126474 - 5 -0.267598982076463 2.070e-04 0.006552 0.010777 0.010777 0.126523 - 6 -0.267599525070651 6.176e-05 0.006557 0.010814 0.010814 0.126520 - 7 -0.267599610135086 1.982e-05 0.006560 0.010829 0.010829 0.126518 - 8 -0.267599299280181 5.099e-06 0.006561 0.010834 0.010834 0.126518 - 9 -0.267599210240585 1.048e-06 0.006561 0.010835 0.010835 0.126518 - 10 -0.267599223171915 2.348e-07 0.006561 0.010835 0.010835 0.126518 - 11 -0.267599221867296 4.564e-08 0.006561 0.010835 0.010835 0.126518 - 12 -0.267599223493860 1.012e-08 0.006561 0.010835 0.010835 0.126518 - 13 -0.267599223532883 2.445e-09 0.006561 0.010835 0.010835 0.126518 - 14 -0.267599223541692 6.143e-10 0.006561 0.010835 0.010835 0.126518 - - Iterations converged. - - - Largest TIA Amplitudes: - 3 36 -0.0075234373 - 2 0 0.0058490537 - 1 9 -0.0057827998 - 3 38 -0.0049345890 - 2 5 -0.0045597284 - 2 10 -0.0041449782 - 0 4 -0.0040238015 - 2 4 0.0038567697 - 1 20 -0.0038464915 - 2 21 -0.0037828832 - - Largest TIjAb Amplitudes: - 3 3 36 36 -0.0476501616 - 2 2 4 4 -0.0295838136 - 1 1 2 2 -0.0270765482 - 2 3 4 36 0.0259190148 - 3 2 36 4 0.0259190148 - 1 1 3 3 -0.0253231278 - 1 1 6 6 -0.0226684505 - 1 3 6 36 0.0222583093 - 3 1 36 6 0.0222583093 - 2 2 2 2 -0.0221710989 - - SCF energy (wfn) = -76.056918499499346 - Reference energy (file100) = -76.056918499499147 - - Opposite-spin MP2 correlation energy = -0.198148425144058 - Same-spin MP2 correlation energy = -0.063562517823633 - Singles MP2 correlation energy = -0.000000000000000 - MP2 correlation energy = -0.261710942967691 - * MP2 total energy = -76.318629442466843 - - Opposite-spin CCSD correlation energy = -0.210925571702124 - Same-spin CCSD correlation energy = -0.056673651839568 - Singles CCSD correlation energy = 0.000000000000000 - CCSD correlation energy = -0.267599223541692 - * CCSD total energy = -76.324517723040842 - - ************************** - * * - * CCTRIPLES * - * * - ************************** - - - Wave function = CCSD_T - Reference wfn = RHF - - Nuclear Rep. energy (wfn) = 9.175997752648408 - SCF energy (wfn) = -76.056918499499346 - Reference energy (file100) = -76.056918499499147 - CCSD energy (file100) = -0.267599223541692 - Total CCSD energy (file100) = -76.324517723040842 - - Number of ijk index combinations: 20 - Memory available in words : 1750000000 - ~Words needed per explicit thread: 186624 - Number of threads for explicit ijk threading: 4 - - MKL num_threads set to 1 for explicit threading. - - (T) energy = -0.007671250899575 - * CCSD(T) total energy = -76.332188973940418 - -Giraffe The Energy is -76.332188973940 - - Psi4 stopped on: Monday, 24 October 2022 12:10PM - Psi4 wall time for execution: 0:00:03.85 - -*** Psi4 exiting successfully. Buy a developer a beer! diff --git a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step5/Disps/6/timer.dat b/Example/1_H2O/psi4/CMA_0A/manual_submission/Step5/Disps/6/timer.dat deleted file mode 100644 index a2bffc20..00000000 --- a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step5/Disps/6/timer.dat +++ /dev/null @@ -1,92 +0,0 @@ - -Host: n059 - -Timers On : Mon Oct 24 12:10:06 2022 -Timers Off: Mon Oct 24 12:10:11 2022 - -Wall Time: 5.03 seconds - - Time (seconds) -Module User System Wall Calls -Total PK formation time : 0.717u 0.017s 0.195w 1 calls -HF: Form core H : 0.033u 0.000s 0.007w 1 calls -HF: Form S/X : 0.000u 0.000s 0.000w 1 calls -HF: Guess : 1.783u 0.050s 0.275w 1 calls -SAD Guess : 1.717u 0.050s 0.264w 1 calls -HF: Form G : 0.217u 0.000s 0.038w 14 calls -JK: D : 0.000u 0.000s 0.000w 14 calls -JK: USO2AO : 0.000u 0.000s 0.001w 14 calls -JK: JK : 0.217u 0.000s 0.036w 14 calls -PK computes JK : 0.217u 0.000s 0.036w 14 calls -JK: AO2USO : 0.000u 0.000s 0.001w 14 calls -HF: Form F : 0.000u 0.000s 0.000w 14 calls -HF: Form D : 0.000u 0.000s 0.000w 14 calls -HF: DIIS : 0.033u 0.000s 0.009w 13 calls -DIISManager::add_entry : 0.000u 0.000s 0.002w 13 calls -DIISManager::extrapolate : 0.000u 0.000s 0.002w 13 calls -bMatrix setup : 0.000u 0.000s 0.001w 13 calls -bMatrix pseudoinverse : 0.000u 0.000s 0.000w 13 calls -New vector : 0.000u 0.000s 0.000w 13 calls -HF: Form C : 0.050u 0.000s 0.003w 13 calls -ccenergy : 11.083u 0.767s 2.198w 1 calls -F build : 0.217u 0.017s 0.034w 14 calls -Wmbej build : 0.283u 0.067s 0.050w 14 calls -C->Wmbej : 0.017u 0.000s 0.002w 14 calls -F->Wmbej : 0.133u 0.050s 0.029w 14 calls -E->Wmbej : 0.083u 0.017s 0.007w 14 calls -X->Wmbej : 0.050u 0.000s 0.009w 14 calls -Z : 0.017u 0.000s 0.007w 14 calls -T2 Build : 1.133u 0.217s 0.196w 14 calls -BT2 : 0.717u 0.133s 0.126w 14 calls -ABCD:new : 0.717u 0.133s 0.126w 14 calls -ABCD:S : 0.133u 0.067s 0.031w 14 calls -ABCD:A : 0.167u 0.017s 0.030w 14 calls -ABCD:axpy : 0.350u 0.050s 0.058w 14 calls -FT2 : 0.067u 0.000s 0.009w 14 calls -WmbejT2 : 0.050u 0.017s 0.015w 14 calls -CT2 : 0.133u 0.050s 0.022w 14 calls -cctriples : 0.967u 0.067s 0.186w 1 calls -ET_RHF : 0.383u 0.017s 0.065w 1 calls - --------------------------------------------------------------------------------------- -Total PK formation time : 0.717u 0.017s 0.195w 1 calls -HF: Form core H : 0.033u 0.000s 0.007w 1 calls -HF: Form S/X : 0.000u 0.000s 0.000w 1 calls -HF: Guess : 1.783u 0.050s 0.275w 1 calls -| SAD Guess : 1.717u 0.050s 0.264w 1 calls -HF: Form G : 0.217u 0.000s 0.038w 14 calls -| JK: D : 0.000u 0.000s 0.000w 14 calls -| JK: USO2AO : 0.000u 0.000s 0.001w 14 calls -| JK: JK : 0.217u 0.000s 0.036w 14 calls -| | PK computes JK : 0.217u 0.000s 0.036w 14 calls -| JK: AO2USO : 0.000u 0.000s 0.001w 14 calls -HF: Form F : 0.000u 0.000s 0.000w 14 calls -HF: Form D : 0.000u 0.000s 0.000w 14 calls -HF: DIIS : 0.033u 0.000s 0.009w 13 calls -| DIISManager::add_entry : 0.000u 0.000s 0.002w 13 calls -| DIISManager::extrapolate : 0.000u 0.000s 0.002w 13 calls -| | bMatrix setup : 0.000u 0.000s 0.001w 13 calls -| | bMatrix pseudoinverse : 0.000u 0.000s 0.000w 13 calls -| | New vector : 0.000u 0.000s 0.000w 13 calls -HF: Form C : 0.050u 0.000s 0.003w 13 calls -ccenergy : 11.083u 0.767s 2.198w 1 calls -| F build : 0.217u 0.017s 0.034w 14 calls -| Wmbej build : 0.283u 0.067s 0.050w 14 calls -| | C->Wmbej : 0.017u 0.000s 0.002w 14 calls -| | F->Wmbej : 0.133u 0.050s 0.029w 14 calls -| | E->Wmbej : 0.083u 0.017s 0.007w 14 calls -| | X->Wmbej : 0.050u 0.000s 0.009w 14 calls -| Z : 0.017u 0.000s 0.007w 14 calls -| T2 Build : 1.133u 0.217s 0.196w 14 calls -| | BT2 : 0.717u 0.133s 0.126w 14 calls -| | | ABCD:new : 0.717u 0.133s 0.126w 14 calls -| | | | ABCD:S : 0.133u 0.067s 0.031w 14 calls -| | | | ABCD:A : 0.167u 0.017s 0.030w 14 calls -| | | | ABCD:axpy : 0.350u 0.050s 0.058w 14 calls -| | FT2 : 0.067u 0.000s 0.009w 14 calls -| | WmbejT2 : 0.050u 0.017s 0.015w 14 calls -| | CT2 : 0.133u 0.050s 0.022w 14 calls -cctriples : 0.967u 0.067s 0.186w 1 calls -| ET_RHF : 0.383u 0.017s 0.065w 1 calls - -************************************************************************************** diff --git a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step5/Disps/7/ijk.dat b/Example/1_H2O/psi4/CMA_0A/manual_submission/Step5/Disps/7/ijk.dat deleted file mode 100644 index c7020b85..00000000 --- a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step5/Disps/7/ijk.dat +++ /dev/null @@ -1,21 +0,0 @@ -Total number of IJK combinations =: 20 -Num. of IJK with (Gi,Gj,Gk)=(0,0,0) =: 10 - thread 0: first_ijk=0, last_ijk=2 - thread 1: first_ijk=3, last_ijk=5 - thread 2: first_ijk=6, last_ijk=7 - thread 3: first_ijk=8, last_ijk=9 -Num. of IJK with (Gi,Gj,Gk)=(0,0,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,1,0) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,1,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,0,0) =: 6 - thread 0: first_ijk=0, last_ijk=1 - thread 1: first_ijk=2, last_ijk=3 - thread 2: first_ijk=4, last_ijk=4 - thread 3: first_ijk=5, last_ijk=5 -Num. of IJK with (Gi,Gj,Gk)=(1,0,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,1,0) =: 3 - thread 0: first_ijk=0, last_ijk=0 - thread 1: first_ijk=1, last_ijk=1 - thread 2: first_ijk=2, last_ijk=2 -Num. of IJK with (Gi,Gj,Gk)=(1,1,1) =: 1 - thread 0: first_ijk=0, last_ijk=0 diff --git a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step5/Disps/7/input.dat b/Example/1_H2O/psi4/CMA_0A/manual_submission/Step5/Disps/7/input.dat deleted file mode 100644 index e357d7d7..00000000 --- a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step5/Disps/7/input.dat +++ /dev/null @@ -1,24 +0,0 @@ -# o-Benzyne preliminary computations - -memory 14 gb - -molecule { - 0 1 - units bohr - H 0.0000000000 -1.4221446061 0.9939633563 - O 0.0000000000 -0.0049723268 -0.1254971809 - H 0.0000000000 1.4271169329 0.9978774446 -} - -set { - basis cc-pvtz - reference rhf - e_convergence 10 - d_convergence 10 - r_convergence 8 - maxiter 300 - freeze_core True -} - -e, wfn = energy('ccsd(t)', return_wfn = True) -psi4.print_out('Giraffe The Energy is %.12f \n'%(e)) diff --git a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step5/Disps/7/output.dat b/Example/1_H2O/psi4/CMA_0A/manual_submission/Step5/Disps/7/output.dat deleted file mode 100644 index c92d8309..00000000 --- a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step5/Disps/7/output.dat +++ /dev/null @@ -1,523 +0,0 @@ - - ----------------------------------------------------------------------- - Psi4: An Open-Source Ab Initio Electronic Structure Package - Psi4 1.4a2.dev629 - - Git: Rev {master} 2938fc2 dirty - - - D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, - M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, - A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, - R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, - J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, - B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, - K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, - F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, - J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 - - Additional Code Authors - E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, - J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, - P. Verma, and M. H. Lechner - - Previous Authors, Complete List of Code Contributors, - and Citations for Specific Modules - https://github.com/psi4/psi4/blob/master/codemeta.json - https://github.com/psi4/psi4/graphs/contributors - http://psicode.org/psi4manual/master/introduction.html#citing-psifour - - ----------------------------------------------------------------------- - - - Psi4 started on: Monday, 24 October 2022 12:10PM - - Process ID: 4874 - Host: n051 - PSIDATADIR: /opt/psi/4/master/share/psi4 - Memory: 500.0 MiB - Threads: 4 - - ==> Input File <== - --------------------------------------------------------------------------- -# o-Benzyne preliminary computations - -memory 14 gb - -molecule { - 0 1 - units bohr - H 0.0000000000 -1.4221446061 0.9939633563 - O 0.0000000000 -0.0049723268 -0.1254971809 - H 0.0000000000 1.4271169329 0.9978774446 -} - -set { - basis cc-pvtz - reference rhf - e_convergence 10 - d_convergence 10 - r_convergence 8 - maxiter 300 - freeze_core True -} - -e, wfn = energy('ccsd(t)', return_wfn = True) -psi4.print_out('Giraffe The Energy is %.12f \n'%(e)) --------------------------------------------------------------------------- - - Memory set to 13.039 GiB by Python driver. - -Scratch directory: /tmp/795444.7.gen4.q/ - -*** tstart() called on n051 -*** at Mon Oct 24 12:10:07 2022 - - => Loading Basis Set <= - - Name: CC-PVTZ - Role: ORBITAL - Keyword: BASIS - atoms 1, 3 entry H line 23 file /opt/psi/4/master/share/psi4/basis/cc-pvtz.gbs - atoms 2 entry O line 262 file /opt/psi/4/master/share/psi4/basis/cc-pvtz.gbs - - - --------------------------------------------------------- - SCF - by Justin Turney, Rob Parrish, Andy Simmonett - and Daniel G. A. Smith - RHF Reference - 4 Threads, 13351 MiB Core - --------------------------------------------------------- - - ==> Geometry <== - - Molecular point group: cs - Full point group: Cs - - Geometry (in Bohr), charge = 0, multiplicity = 1: - - Center X Y Z Mass - ------------ ----------------- ----------------- ----------------- ----------------- - H 1.418006995286 -0.993957230680 0.000000000000 1.007825032230 - O 0.000834715986 0.125503306520 0.000000000000 15.994914619570 - H -1.431254543714 -0.997871318980 0.000000000000 1.007825032230 - - Running in cs symmetry. - - Rotational constants: A = 26.74439 B = 14.71429 C = 9.49198 [cm^-1] - Rotational constants: A = 801776.73281 B = 441123.42707 C = 284562.27744 [MHz] - Nuclear repulsion = 9.175997752648408 - - Charge = 0 - Multiplicity = 1 - Electrons = 10 - Nalpha = 5 - Nbeta = 5 - - ==> Algorithm <== - - SCF Algorithm Type is PK. - DIIS enabled. - MOM disabled. - Fractional occupation disabled. - Guess Type is SAD. - Energy threshold = 1.00e-10 - Density threshold = 1.00e-10 - Integral threshold = 0.00e+00 - - ==> Primary Basis <== - - Basis Set: CC-PVTZ - Blend: CC-PVTZ - Number of shells: 22 - Number of basis function: 58 - Number of Cartesian functions: 65 - Spherical Harmonics?: true - Max angular momentum: 3 - - ==> Integral Setup <== - - Using in-core PK algorithm. - Calculation information: - Number of atoms: 3 - Number of AO shells: 22 - Number of primitives: 42 - Number of atomic orbitals: 65 - Number of basis functions: 58 - - Integral cutoff 1.00e-12 - Number of threads: 4 - - Performing in-core PK - Using 2929232 doubles for integral storage. - We computed 43467 shell quartets total. - Whereas there are 32131 unique shell quartets. - 35.28 percent of shell quartets recomputed by reordering. - - ==> DiskJK: Disk-Based J/K Matrices <== - - J tasked: Yes - K tasked: Yes - wK tasked: No - Memory [MiB]: 10013 - Schwarz Cutoff: 1E-12 - - OpenMP threads: 4 - - Minimum eigenvalue in the overlap matrix is 2.5222793320E-03. - Reciprocal condition number of the overlap matrix is 4.9300249913E-04. - Using symmetric orthogonalization. - - ==> Pre-Iterations <== - - SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). - - ------------------------- - Irrep Nso Nmo - ------------------------- - A' 40 40 - A" 18 18 - ------------------------- - Total 58 58 - ------------------------- - - ==> Iterations <== - - Total Energy Delta E RMS |[F,P]| - - @RHF iter SAD: -75.49982990582788 -7.54998e+01 0.00000e+00 - @RHF iter 1: -75.97834956928196 -4.78520e-01 1.02943e-02 DIIS - @RHF iter 2: -76.03093590714516 -5.25863e-02 6.65787e-03 DIIS - @RHF iter 3: -76.05650222755102 -2.55663e-02 4.97220e-04 DIIS - @RHF iter 4: -76.05689212342318 -3.89896e-04 1.21735e-04 DIIS - @RHF iter 5: -76.05691687698821 -2.47536e-05 2.52303e-05 DIIS - @RHF iter 6: -76.05691843885455 -1.56187e-06 4.87434e-06 DIIS - @RHF iter 7: -76.05691849824704 -5.93925e-08 7.73255e-07 DIIS - @RHF iter 8: -76.05691849946763 -1.22058e-09 1.18036e-07 DIIS - @RHF iter 9: -76.05691849949677 -2.91465e-11 3.30063e-08 DIIS - @RHF iter 10: -76.05691849949922 -2.44427e-12 4.32460e-09 DIIS - @RHF iter 11: -76.05691849949940 -1.84741e-13 6.29488e-10 DIIS - @RHF iter 12: -76.05691849949937 2.84217e-14 1.24971e-10 DIIS - @RHF iter 13: -76.05691849949936 1.42109e-14 2.20303e-11 DIIS - Energy and wave function converged. - - - ==> Post-Iterations <== - - Orbital Energies [Eh] - --------------------- - - Doubly Occupied: - - 1Ap -20.555582 2Ap -1.345254 3Ap -0.706810 - 4Ap -0.579150 1App -0.504609 - - Virtual: - - 5Ap 0.141858 6Ap 0.204047 7Ap 0.541684 - 8Ap 0.604408 9Ap 0.667983 2App 0.787191 - 10Ap 0.795795 11Ap 0.805775 3App 0.862663 - 4App 0.951103 12Ap 1.134401 13Ap 1.198550 - 14Ap 1.522148 15Ap 1.565635 5App 2.040152 - 16Ap 2.054906 6App 2.063289 17Ap 2.172471 - 18Ap 2.233642 19Ap 2.584353 20Ap 2.964785 - 7App 3.346991 21Ap 3.485406 8App 3.588102 - 22Ap 3.659063 9App 3.797567 23Ap 3.876020 - 24Ap 3.887132 10App 3.963392 11App 4.016808 - 25Ap 4.072523 26Ap 4.191261 12App 4.305846 - 27Ap 4.374883 28Ap 4.594173 13App 4.682107 - 29Ap 4.861363 30Ap 5.157623 31Ap 5.250128 - 32Ap 5.523857 14App 6.051665 33Ap 6.574661 - 15App 6.910012 16App 6.940886 17App 7.004761 - 34Ap 7.012527 35Ap 7.042028 36Ap 7.176123 - 18App 7.235497 37Ap 7.448982 38Ap 7.793290 - 39Ap 8.286717 40Ap 12.837042 - - Final Occupation by Irrep: - Ap App - DOCC [ 4, 1 ] - - @RHF Final Energy: -76.05691849949936 - - => Energetics <= - - Nuclear Repulsion Energy = 9.1759977526484082 - One-Electron Energy = -123.0830212550144154 - Two-Electron Energy = 37.8501050028666413 - Total Energy = -76.0569184994993606 - -Computation Completed - - -Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] - -Properties computed using the SCF density matrix - - Nuclear Dipole Moment: [e a0] - X: -0.0066 Y: -0.9878 Z: 0.0000 - - Electronic Dipole Moment: [e a0] - X: 0.0029 Y: 0.1846 Z: 0.0000 - - Dipole Moment: [e a0] - X: -0.0036 Y: -0.8032 Z: 0.0000 Total: 0.8032 - - Dipole Moment: [D] - X: -0.0092 Y: -2.0416 Z: 0.0000 Total: 2.0416 - - -*** tstop() called on n051 at Mon Oct 24 12:10:08 2022 -Module time: - user time = 2.11 seconds = 0.04 minutes - system time = 0.07 seconds = 0.00 minutes - total time = 1 seconds = 0.02 minutes -Total time: - user time = 2.11 seconds = 0.04 minutes - system time = 0.07 seconds = 0.00 minutes - total time = 1 seconds = 0.02 minutes - MINTS: Wrapper to libmints. - by Justin Turney - - Calculation information: - Number of threads: 4 - Number of atoms: 3 - Number of AO shells: 22 - Number of SO shells: 22 - Number of primitives: 42 - Number of atomic orbitals: 65 - Number of basis functions: 58 - - Number of irreps: 2 - Integral cutoff 0.00e+00 - Number of functions per irrep: [ 40 18 ] - - OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals - stored in file 35. - - Computing two-electron integrals...done - Computed 711527 non-zero two-electron integrals. - Stored in file 33. - - -*** tstart() called on n051 -*** at Mon Oct 24 12:10:08 2022 - - - Wfn Parameters: - -------------------- - Wavefunction = CCSD_T - Number of irreps = 2 - Number of MOs = 58 - Number of active MOs = 57 - AO-Basis = NONE - Semicanonical = false - Reference = RHF - Print Level = 1 - - IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR - ----- ----- ------ ------ ------ ------ ------ - Ap 40 1 3 0 36 0 - App 18 0 1 0 17 0 - Transforming integrals... - IWL integrals will be deleted. - (OO|OO)... - Presorting SO-basis two-electron integrals. - Sorting File: SO Ints (nn|nn) nbuckets = 1 - Transforming the one-electron integrals and constructing Fock matrices - Starting first half-transformation. - Sorting half-transformed integrals. - First half integral transformation complete. - Starting second half-transformation. - Two-electron integral transformation complete. - (OO|OV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (OO|VV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (OV|OO)... - Starting first half-transformation. - Sorting half-transformed integrals. - First half integral transformation complete. - Starting second half-transformation. - Two-electron integral transformation complete. - (OV|OV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (OV|VV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (VV|OO)... - Starting first half-transformation. - Sorting half-transformed integrals. - First half integral transformation complete. - Starting second half-transformation. - Two-electron integral transformation complete. - (VV|OV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (VV|VV)... - Starting second half-transformation. - Two-electron integral transformation complete. - Frozen core energy = -61.31169827078101 - - Size of irrep 0 of integrals: 2.512 (MW) / 20.098 (MB) - Size of irrep 1 of integrals: 1.498 (MW) / 11.985 (MB) - Total: 4.010 (MW) / 32.083 (MB) - - Size of irrep 0 of integrals: 0.198 (MW) / 1.585 (MB) - Size of irrep 1 of integrals: 0.106 (MW) / 0.852 (MB) - Total: 0.305 (MW) / 2.437 (MB) - - Size of irrep 0 of tijab amplitudes: 0.016 (MW) / 0.127 (MB) - Size of irrep 1 of tijab amplitudes: 0.007 (MW) / 0.059 (MB) - Total: 0.023 (MW) / 0.186 (MB) - - Nuclear Rep. energy = 9.17599775264841 - SCF energy = -76.05691849949936 - One-electron energy = -41.57078924436881 - Two-electron energy = 17.64957126300221 - Reference energy = -76.05691849949920 - -*** tstop() called on n051 at Mon Oct 24 12:10:10 2022 -Module time: - user time = 2.09 seconds = 0.03 minutes - system time = 0.18 seconds = 0.00 minutes - total time = 2 seconds = 0.03 minutes -Total time: - user time = 4.83 seconds = 0.08 minutes - system time = 0.27 seconds = 0.00 minutes - total time = 3 seconds = 0.05 minutes - ************************** - * * - * CCENERGY * - * * - ************************** - - Nuclear Rep. energy (wfn) = 9.175997752648408 - SCF energy (wfn) = -76.056918499499361 - Reference energy (file100) = -76.056918499499204 - - Input parameters: - ----------------- - Wave function = CCSD_T - Reference wfn = RHF - Brueckner = No - Memory (Mbytes) = 14000.0 - Maxiter = 300 - R_Convergence = 1.0e-08 - E_Convergence = 1.0e-10 - Restart = Yes - DIIS = Yes - AO Basis = NONE - ABCD = NEW - Cache Level = 2 - Cache Type = LOW - Print Level = 1 - Num. of threads = 4 - # Amps to Print = 10 - Print MP2 Amps? = No - Analyze T2 Amps = No - Print Pair Ener = No - Local CC = No - SCS-MP2 = False - SCSN-MP2 = False - SCS-CCSD = False - -MP2 correlation energy -0.2617109429676905 - Solving CC Amplitude Equations - ------------------------------ - Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag - ---- --------------------- --------- ---------- ---------- ---------- -------- - 0 -0.261710942967691 0.000e+00 0.000000 0.000000 0.000000 0.116250 - 1 -0.262027923795534 2.912e-02 0.005707 0.009298 0.009298 0.119915 - 2 -0.266874600546012 1.004e-02 0.005905 0.009457 0.009457 0.124607 - 3 -0.267584789293016 3.226e-03 0.006493 0.010595 0.010595 0.126264 - 4 -0.267577063850162 6.558e-04 0.006531 0.010687 0.010687 0.126474 - 5 -0.267598982076463 2.070e-04 0.006552 0.010777 0.010777 0.126523 - 6 -0.267599525070651 6.176e-05 0.006557 0.010814 0.010814 0.126520 - 7 -0.267599610135086 1.982e-05 0.006560 0.010829 0.010829 0.126518 - 8 -0.267599299280181 5.099e-06 0.006561 0.010834 0.010834 0.126518 - 9 -0.267599210240584 1.048e-06 0.006561 0.010835 0.010835 0.126518 - 10 -0.267599223171914 2.348e-07 0.006561 0.010835 0.010835 0.126518 - 11 -0.267599221867296 4.564e-08 0.006561 0.010835 0.010835 0.126518 - 12 -0.267599223493860 1.012e-08 0.006561 0.010835 0.010835 0.126518 - 13 -0.267599223532883 2.445e-09 0.006561 0.010835 0.010835 0.126518 - 14 -0.267599223541691 6.143e-10 0.006561 0.010835 0.010835 0.126518 - - Iterations converged. - - - Largest TIA Amplitudes: - 3 36 -0.0075234373 - 2 0 0.0058490537 - 1 9 -0.0057827998 - 3 38 -0.0049345890 - 2 5 -0.0045597284 - 2 10 -0.0041449782 - 0 4 -0.0040238015 - 2 4 0.0038567697 - 1 20 -0.0038464915 - 2 21 -0.0037828832 - - Largest TIjAb Amplitudes: - 3 3 36 36 -0.0476501616 - 2 2 4 4 -0.0295838136 - 1 1 2 2 -0.0270765482 - 2 3 4 36 0.0259190148 - 3 2 36 4 0.0259190148 - 1 1 3 3 -0.0253231278 - 1 1 6 6 -0.0226684505 - 1 3 6 36 0.0222583093 - 3 1 36 6 0.0222583093 - 2 2 2 2 -0.0221710989 - - SCF energy (wfn) = -76.056918499499361 - Reference energy (file100) = -76.056918499499204 - - Opposite-spin MP2 correlation energy = -0.198148425144058 - Same-spin MP2 correlation energy = -0.063562517823632 - Singles MP2 correlation energy = -0.000000000000000 - MP2 correlation energy = -0.261710942967691 - * MP2 total energy = -76.318629442466900 - - Opposite-spin CCSD correlation energy = -0.210925571702124 - Same-spin CCSD correlation energy = -0.056673651839567 - Singles CCSD correlation energy = 0.000000000000000 - CCSD correlation energy = -0.267599223541691 - * CCSD total energy = -76.324517723040898 - - ************************** - * * - * CCTRIPLES * - * * - ************************** - - - Wave function = CCSD_T - Reference wfn = RHF - - Nuclear Rep. energy (wfn) = 9.175997752648408 - SCF energy (wfn) = -76.056918499499361 - Reference energy (file100) = -76.056918499499204 - CCSD energy (file100) = -0.267599223541691 - Total CCSD energy (file100) = -76.324517723040898 - - Number of ijk index combinations: 20 - Memory available in words : 1750000000 - ~Words needed per explicit thread: 186624 - Number of threads for explicit ijk threading: 4 - - MKL num_threads set to 1 for explicit threading. - - (T) energy = -0.007671250899575 - * CCSD(T) total energy = -76.332188973940475 - -Giraffe The Energy is -76.332188973940 - - Psi4 stopped on: Monday, 24 October 2022 12:10PM - Psi4 wall time for execution: 0:00:05.58 - -*** Psi4 exiting successfully. Buy a developer a beer! diff --git a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step5/Disps/7/timer.dat b/Example/1_H2O/psi4/CMA_0A/manual_submission/Step5/Disps/7/timer.dat deleted file mode 100644 index ce6a58ee..00000000 --- a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step5/Disps/7/timer.dat +++ /dev/null @@ -1,92 +0,0 @@ - -Host: n051 - -Timers On : Mon Oct 24 12:10:06 2022 -Timers Off: Mon Oct 24 12:10:13 2022 - -Wall Time: 6.65 seconds - - Time (seconds) -Module User System Wall Calls -Total PK formation time : 0.733u 0.017s 0.195w 1 calls -HF: Form core H : 0.050u 0.000s 0.008w 1 calls -HF: Form S/X : 0.000u 0.000s 0.000w 1 calls -HF: Guess : 1.767u 0.067s 0.276w 1 calls -SAD Guess : 1.700u 0.067s 0.266w 1 calls -HF: Form G : 0.233u 0.017s 0.038w 14 calls -JK: D : 0.000u 0.000s 0.000w 14 calls -JK: USO2AO : 0.000u 0.000s 0.001w 14 calls -JK: JK : 0.233u 0.017s 0.036w 14 calls -PK computes JK : 0.233u 0.017s 0.036w 14 calls -JK: AO2USO : 0.000u 0.000s 0.001w 14 calls -HF: Form F : 0.000u 0.000s 0.000w 14 calls -HF: Form D : 0.000u 0.000s 0.000w 14 calls -HF: DIIS : 0.050u 0.000s 0.009w 13 calls -DIISManager::add_entry : 0.033u 0.000s 0.002w 13 calls -DIISManager::extrapolate : 0.000u 0.000s 0.002w 13 calls -bMatrix setup : 0.000u 0.000s 0.001w 13 calls -bMatrix pseudoinverse : 0.000u 0.000s 0.001w 13 calls -New vector : 0.000u 0.000s 0.000w 13 calls -HF: Form C : 0.017u 0.000s 0.003w 13 calls -ccenergy : 13.183u 0.817s 2.751w 1 calls -F build : 0.100u 0.017s 0.023w 14 calls -Wmbej build : 0.217u 0.033s 0.038w 14 calls -C->Wmbej : 0.017u 0.000s 0.002w 14 calls -F->Wmbej : 0.083u 0.033s 0.021w 14 calls -E->Wmbej : 0.017u 0.000s 0.006w 14 calls -X->Wmbej : 0.050u 0.000s 0.008w 14 calls -Z : 0.033u 0.033s 0.007w 14 calls -T2 Build : 0.900u 0.167s 0.157w 14 calls -BT2 : 0.633u 0.067s 0.102w 14 calls -ABCD:new : 0.633u 0.067s 0.102w 14 calls -ABCD:S : 0.183u 0.017s 0.030w 14 calls -ABCD:A : 0.183u 0.033s 0.028w 14 calls -ABCD:axpy : 0.233u 0.017s 0.039w 14 calls -FT2 : 0.033u 0.017s 0.008w 14 calls -WmbejT2 : 0.117u 0.017s 0.013w 14 calls -CT2 : 0.083u 0.033s 0.017w 14 calls -cctriples : 1.067u 0.067s 0.208w 1 calls -ET_RHF : 0.283u 0.017s 0.045w 1 calls - --------------------------------------------------------------------------------------- -Total PK formation time : 0.733u 0.017s 0.195w 1 calls -HF: Form core H : 0.050u 0.000s 0.008w 1 calls -HF: Form S/X : 0.000u 0.000s 0.000w 1 calls -HF: Guess : 1.767u 0.067s 0.276w 1 calls -| SAD Guess : 1.700u 0.067s 0.266w 1 calls -HF: Form G : 0.233u 0.017s 0.038w 14 calls -| JK: D : 0.000u 0.000s 0.000w 14 calls -| JK: USO2AO : 0.000u 0.000s 0.001w 14 calls -| JK: JK : 0.233u 0.017s 0.036w 14 calls -| | PK computes JK : 0.233u 0.017s 0.036w 14 calls -| JK: AO2USO : 0.000u 0.000s 0.001w 14 calls -HF: Form F : 0.000u 0.000s 0.000w 14 calls -HF: Form D : 0.000u 0.000s 0.000w 14 calls -HF: DIIS : 0.050u 0.000s 0.009w 13 calls -| DIISManager::add_entry : 0.033u 0.000s 0.002w 13 calls -| DIISManager::extrapolate : 0.000u 0.000s 0.002w 13 calls -| | bMatrix setup : 0.000u 0.000s 0.001w 13 calls -| | bMatrix pseudoinverse : 0.000u 0.000s 0.001w 13 calls -| | New vector : 0.000u 0.000s 0.000w 13 calls -HF: Form C : 0.017u 0.000s 0.003w 13 calls -ccenergy : 13.183u 0.817s 2.751w 1 calls -| F build : 0.100u 0.017s 0.023w 14 calls -| Wmbej build : 0.217u 0.033s 0.038w 14 calls -| | C->Wmbej : 0.017u 0.000s 0.002w 14 calls -| | F->Wmbej : 0.083u 0.033s 0.021w 14 calls -| | E->Wmbej : 0.017u 0.000s 0.006w 14 calls -| | X->Wmbej : 0.050u 0.000s 0.008w 14 calls -| Z : 0.033u 0.033s 0.007w 14 calls -| T2 Build : 0.900u 0.167s 0.157w 14 calls -| | BT2 : 0.633u 0.067s 0.102w 14 calls -| | | ABCD:new : 0.633u 0.067s 0.102w 14 calls -| | | | ABCD:S : 0.183u 0.017s 0.030w 14 calls -| | | | ABCD:A : 0.183u 0.033s 0.028w 14 calls -| | | | ABCD:axpy : 0.233u 0.017s 0.039w 14 calls -| | FT2 : 0.033u 0.017s 0.008w 14 calls -| | WmbejT2 : 0.117u 0.017s 0.013w 14 calls -| | CT2 : 0.083u 0.033s 0.017w 14 calls -cctriples : 1.067u 0.067s 0.208w 1 calls -| ET_RHF : 0.283u 0.017s 0.045w 1 calls - -************************************************************************************** diff --git a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step5/DispsInit/1/input.dat b/Example/1_H2O/psi4/CMA_0A/manual_submission/Step5/DispsInit/1/input.dat deleted file mode 100644 index 805a39ca..00000000 --- a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step5/DispsInit/1/input.dat +++ /dev/null @@ -1,24 +0,0 @@ -# o-Benzyne preliminary computations - -memory 14 gb - -molecule { - 0 1 - units bohr - H -0.0000000000 -1.4246254000 0.9959240800 - O 0.0000000000 0.0000000000 -0.1255045400 - H -0.0000000000 1.4246254000 0.9959240800 -} - -set { - basis 6-31g* - reference rhf - e_convergence 10 - d_convergence 10 - r_convergence 8 - maxiter 300 - freeze_core True -} - -e, wfn = energy('b3lyp', return_wfn = True) -psi4.print_out('Giraffe The Energy is %.12f \n'%(e)) diff --git a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step5/DispsInit/1/output.dat b/Example/1_H2O/psi4/CMA_0A/manual_submission/Step5/DispsInit/1/output.dat deleted file mode 100644 index f725e47d..00000000 --- a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step5/DispsInit/1/output.dat +++ /dev/null @@ -1,326 +0,0 @@ - - ----------------------------------------------------------------------- - Psi4: An Open-Source Ab Initio Electronic Structure Package - Psi4 1.4a2.dev629 - - Git: Rev {master} 2938fc2 dirty - - - D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, - M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, - A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, - R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, - J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, - B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, - K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, - F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, - J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 - - Additional Code Authors - E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, - J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, - P. Verma, and M. H. Lechner - - Previous Authors, Complete List of Code Contributors, - and Citations for Specific Modules - https://github.com/psi4/psi4/blob/master/codemeta.json - https://github.com/psi4/psi4/graphs/contributors - http://psicode.org/psi4manual/master/introduction.html#citing-psifour - - ----------------------------------------------------------------------- - - - Psi4 started on: Saturday, 22 October 2022 01:50AM - - Process ID: 21132 - Host: n091 - PSIDATADIR: /opt/psi/4/master/share/psi4 - Memory: 500.0 MiB - Threads: 4 - - ==> Input File <== - --------------------------------------------------------------------------- -# o-Benzyne preliminary computations - -memory 14 gb - -molecule { - 0 1 - units bohr - H -0.0000000000 -1.4246254000 0.9959240800 - O 0.0000000000 0.0000000000 -0.1255045400 - H -0.0000000000 1.4246254000 0.9959240800 -} - -set { - basis 6-31g* - reference rhf - e_convergence 10 - d_convergence 10 - r_convergence 8 - maxiter 300 - freeze_core True -} - -e, wfn = energy('b3lyp', return_wfn = True) -psi4.print_out('Giraffe The Energy is %.12f \n'%(e)) --------------------------------------------------------------------------- - - Memory set to 13.039 GiB by Python driver. - -Scratch directory: /tmp/794765.1.gen6.q/ - -*** tstart() called on n091 -*** at Sat Oct 22 01:50:46 2022 - - => Loading Basis Set <= - - Name: 6-31G* - Role: ORBITAL - Keyword: BASIS - atoms 1, 3 entry H line 44 file /opt/psi/4/master/share/psi4/basis/6-31gs.gbs - atoms 2 entry O line 145 file /opt/psi/4/master/share/psi4/basis/6-31gs.gbs - - - --------------------------------------------------------- - SCF - by Justin Turney, Rob Parrish, Andy Simmonett - and Daniel G. A. Smith - RKS Reference - 4 Threads, 13351 MiB Core - --------------------------------------------------------- - - ==> Geometry <== - - Molecular point group: c2v - Full point group: C2v - - Geometry (in Bohr), charge = 0, multiplicity = 1: - - Center X Y Z Mass - ------------ ----------------- ----------------- ----------------- ----------------- - H 0.000000000000 -1.424625400000 0.995924078091 1.007825032230 - O 0.000000000000 0.000000000000 -0.125504541909 15.994914619570 - H -0.000000000000 1.424625400000 0.995924078091 1.007825032230 - - Running in c2v symmetry. - - Rotational constants: A = 26.74122 B = 14.71559 C = 9.49212 [cm^-1] - Rotational constants: A = 801681.62459 B = 441162.33894 C = 284566.48700 [MHz] - Nuclear repulsion = 9.175865170715298 - - Charge = 0 - Multiplicity = 1 - Electrons = 10 - Nalpha = 5 - Nbeta = 5 - - ==> Algorithm <== - - SCF Algorithm Type is DF. - DIIS enabled. - MOM disabled. - Fractional occupation disabled. - Guess Type is SAD. - Energy threshold = 1.00e-10 - Density threshold = 1.00e-10 - Integral threshold = 0.00e+00 - - ==> Primary Basis <== - - Basis Set: 6-31G* - Blend: 6-31G* - Number of shells: 10 - Number of basis function: 19 - Number of Cartesian functions: 19 - Spherical Harmonics?: false - Max angular momentum: 2 - - ==> DFT Potential <== - - => Composite Functional: B3LYP <= - - B3LYP Hyb-GGA Exchange-Correlation Functional - - P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) - - Deriv = 1 - GGA = TRUE - Meta = FALSE - - Exchange Hybrid = TRUE - MP2 Hybrid = FALSE - - => Exchange Functionals <= - - 0.0800 Slater exchange - 0.7200 Becke 88 - - => Exact (HF) Exchange <= - - 0.2000 HF - - => Correlation Functionals <= - - 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) - 0.8100 Lee, Yang & Parr - - => Molecular Quadrature <= - - Radial Scheme = TREUTLER - Pruning Scheme = NONE - Nuclear Scheme = TREUTLER - - BS radius alpha = 1 - Pruning alpha = 1 - Radial Points = 75 - Spherical Points = 302 - Total Points = 65910 - Total Blocks = 549 - Max Points = 254 - Max Functions = 19 - Weights Tolerance = 1.00E-15 - - => Loading Basis Set <= - - Name: (6-31G* AUX) - Role: JKFIT - Keyword: DF_BASIS_SCF - atoms 1, 3 entry H line 51 file /opt/psi/4/master/share/psi4/basis/cc-pvdz-jkfit.gbs - atoms 2 entry O line 221 file /opt/psi/4/master/share/psi4/basis/cc-pvdz-jkfit.gbs - - ==> Integral Setup <== - - DFHelper Memory: AOs need 0.001 GiB; user supplied 9.743 GiB. Using in-core AOs. - - ==> MemDFJK: Density-Fitted J/K Matrices <== - - J tasked: Yes - K tasked: Yes - wK tasked: No - OpenMP threads: 4 - Memory [MiB]: 9976 - Algorithm: Core - Schwarz Cutoff: 1E-12 - Mask sparsity (%): 0.0000 - Fitting Condition: 1E-10 - - => Auxiliary Basis Set <= - - Basis Set: (6-31G* AUX) - Blend: CC-PVDZ-JKFIT - Number of shells: 42 - Number of basis function: 131 - Number of Cartesian functions: 131 - Spherical Harmonics?: false - Max angular momentum: 3 - - Cached 100.0% of DFT collocation blocks in 0.036 [GiB]. - - Minimum eigenvalue in the overlap matrix is 2.1569357014E-02. - Reciprocal condition number of the overlap matrix is 5.0493692337E-03. - Using symmetric orthogonalization. - - ==> Pre-Iterations <== - - SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). - - ------------------------- - Irrep Nso Nmo - ------------------------- - A1 10 10 - A2 1 1 - B1 3 3 - B2 5 5 - ------------------------- - Total 19 19 - ------------------------- - - ==> Iterations <== - - Total Energy Delta E RMS |[F,P]| - - @DF-RKS iter SAD: -76.11466033915494 -7.61147e+01 0.00000e+00 - @DF-RKS iter 1: -76.26235612717130 -1.47696e-01 5.44025e-02 DIIS - @DF-RKS iter 2: -76.11239392446508 1.49962e-01 7.69730e-02 DIIS - @DF-RKS iter 3: -76.40874716838179 -2.96353e-01 8.28568e-04 DIIS - @DF-RKS iter 4: -76.40879099479490 -4.38264e-05 2.22937e-04 DIIS - @DF-RKS iter 5: -76.40879326192646 -2.26713e-06 4.13642e-05 DIIS - @DF-RKS iter 6: -76.40879334691736 -8.49909e-08 1.33024e-06 DIIS - @DF-RKS iter 7: -76.40879334702177 -1.04407e-10 6.08378e-08 DIIS - @DF-RKS iter 8: -76.40879334702207 -2.98428e-13 8.16243e-09 DIIS - @DF-RKS iter 9: -76.40879334702207 0.00000e+00 4.57241e-10 DIIS - @DF-RKS iter 10: -76.40879334702205 1.42109e-14 1.09040e-11 DIIS - Energy and wave function converged. - - - ==> Post-Iterations <== - - Orbital Energies [Eh] - --------------------- - - Doubly Occupied: - - 1A1 -19.136601 2A1 -1.002007 1B2 -0.520518 - 3A1 -0.372989 1B1 -0.291892 - - Virtual: - - 4A1 0.065137 2B2 0.151431 3B2 0.776325 - 5A1 0.869867 2B1 0.890685 6A1 0.896813 - 4B2 1.068038 7A1 1.195176 8A1 1.726958 - 1A2 1.744509 3B1 1.778436 9A1 2.291770 - 5B2 2.592962 10A1 3.556519 - - Final Occupation by Irrep: - A1 A2 B1 B2 - DOCC [ 3, 0, 1, 1 ] - - @DF-RKS Final Energy: -76.40879334702205 - - => Energetics <= - - Nuclear Repulsion Energy = 9.1758651707152978 - One-Electron Energy = -123.0925149252534112 - Two-Electron Energy = 45.0700295864612457 - DFT Exchange-Correlation Energy = -7.5621731789451907 - Empirical Dispersion Energy = 0.0000000000000000 - VV10 Nonlocal Energy = 0.0000000000000000 - Total Energy = -76.4087933470220548 - -Computation Completed - - -Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] - -Properties computed using the SCF density matrix - - Nuclear Dipole Moment: [e a0] - X: 0.0000 Y: 0.0000 Z: 0.9878 - - Electronic Dipole Moment: [e a0] - X: 0.0000 Y: 0.0000 Z: -0.1642 - - Dipole Moment: [e a0] - X: 0.0000 Y: 0.0000 Z: 0.8236 Total: 0.8236 - - Dipole Moment: [D] - X: 0.0000 Y: 0.0000 Z: 2.0934 Total: 2.0934 - - -*** tstop() called on n091 at Sat Oct 22 01:50:47 2022 -Module time: - user time = 3.02 seconds = 0.05 minutes - system time = 0.05 seconds = 0.00 minutes - total time = 1 seconds = 0.02 minutes -Total time: - user time = 3.02 seconds = 0.05 minutes - system time = 0.05 seconds = 0.00 minutes - total time = 1 seconds = 0.02 minutes -Giraffe The Energy is -76.408793347022 - - Psi4 stopped on: Saturday, 22 October 2022 01:50AM - Psi4 wall time for execution: 0:00:01.38 - -*** Psi4 exiting successfully. Buy a developer a beer! diff --git a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step5/DispsInit/1/timer.dat b/Example/1_H2O/psi4/CMA_0A/manual_submission/Step5/DispsInit/1/timer.dat deleted file mode 100644 index ca0a453a..00000000 --- a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step5/DispsInit/1/timer.dat +++ /dev/null @@ -1,76 +0,0 @@ - -Host: n091 - -Timers On : Sat Oct 22 01:50:41 2022 -Timers Off: Sat Oct 22 01:50:47 2022 - -Wall Time: 6.55 seconds - - Time (seconds) -Module User System Wall Calls -V: Grid : 0.117u 0.000s 0.017w 1 calls -DFH: sparsity prep : 0.017u 0.000s 0.177w 1 calls -DFH: initialize() : 0.233u 0.033s 0.080w 1 calls -DFH: AO Construction : 0.017u 0.000s 0.001w 1 calls -DFH: AO-Met. Contraction : 0.000u 0.000s 0.000w 1 calls -HF: Form core H : 0.100u 0.000s 0.019w 1 calls -HF: Form S/X : 0.000u 0.000s 0.000w 1 calls -HF: Guess : 1.117u 0.000s 0.170w 1 calls -SAD Guess : 1.050u 0.000s 0.160w 1 calls -HF: Form G : 1.833u 0.017s 0.281w 11 calls -RV: Form V : 1.767u 0.017s 0.270w 11 calls -Properties : 0.098p 6039 calls -Functional : 0.866p 6039 calls -V_xc : 0.106p 6039 calls -JK: D : 0.000u 0.000s 0.000w 11 calls -JK: USO2AO : 0.000u 0.000s 0.000w 11 calls -JK: JK : 0.000u 0.000s 0.001w 11 calls -DFH: compute_JK() : 0.000u 0.000s 0.001w 11 calls -DFH: Grabbing AOs : 0.000u 0.000s 0.000w 11 calls -DFH: compute_J : 0.000u 0.000s 0.000w 11 calls -DFH: compute_K : 0.000u 0.000s 0.000w 11 calls -JK: AO2USO : 0.000u 0.000s 0.000w 11 calls -HF: Form F : 0.000u 0.000s 0.000w 11 calls -HF: Form D : 0.000u 0.000s 0.000w 11 calls -HF: DIIS : 0.033u 0.000s 0.006w 10 calls -DIISManager::add_entry : 0.000u 0.000s 0.001w 10 calls -DIISManager::extrapolate : 0.000u 0.000s 0.001w 10 calls -bMatrix setup : 0.000u 0.000s 0.000w 10 calls -bMatrix pseudoinverse : 0.000u 0.000s 0.000w 10 calls -New vector : 0.000u 0.000s 0.000w 10 calls -HF: Form C : 0.000u 0.000s 0.000w 10 calls - --------------------------------------------------------------------------------------- -V: Grid : 0.117u 0.000s 0.017w 1 calls -DFH: sparsity prep : 0.017u 0.000s 0.177w 1 calls -DFH: initialize() : 0.233u 0.033s 0.080w 1 calls -| DFH: AO Construction : 0.017u 0.000s 0.001w 1 calls -| DFH: AO-Met. Contraction : 0.000u 0.000s 0.000w 1 calls -HF: Form core H : 0.100u 0.000s 0.019w 1 calls -HF: Form S/X : 0.000u 0.000s 0.000w 1 calls -HF: Guess : 1.117u 0.000s 0.170w 1 calls -| SAD Guess : 1.050u 0.000s 0.160w 1 calls -HF: Form G : 1.833u 0.017s 0.281w 11 calls -| RV: Form V : 1.767u 0.017s 0.270w 11 calls -| | Properties : 0.098p 6039 calls -| | Functional : 0.866p 6039 calls -| | V_xc : 0.106p 6039 calls -| JK: D : 0.000u 0.000s 0.000w 11 calls -| JK: USO2AO : 0.000u 0.000s 0.000w 11 calls -| JK: JK : 0.000u 0.000s 0.001w 11 calls -| | DFH: compute_JK() : 0.000u 0.000s 0.001w 11 calls -| | | DFH: Grabbing AOs : 0.000u 0.000s 0.000w 11 calls -| | | DFH: compute_J : 0.000u 0.000s 0.000w 11 calls -| | | DFH: compute_K : 0.000u 0.000s 0.000w 11 calls -| JK: AO2USO : 0.000u 0.000s 0.000w 11 calls -HF: Form F : 0.000u 0.000s 0.000w 11 calls -HF: Form D : 0.000u 0.000s 0.000w 11 calls -HF: DIIS : 0.033u 0.000s 0.006w 10 calls -| DIISManager::add_entry : 0.000u 0.000s 0.001w 10 calls -| DIISManager::extrapolate : 0.000u 0.000s 0.001w 10 calls -| | bMatrix setup : 0.000u 0.000s 0.000w 10 calls -| | bMatrix pseudoinverse : 0.000u 0.000s 0.000w 10 calls -| | New vector : 0.000u 0.000s 0.000w 10 calls -HF: Form C : 0.000u 0.000s 0.000w 10 calls - -************************************************************************************** diff --git a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step5/DispsInit/10/input.dat b/Example/1_H2O/psi4/CMA_0A/manual_submission/Step5/DispsInit/10/input.dat deleted file mode 100644 index f92cfb9e..00000000 --- a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step5/DispsInit/10/input.dat +++ /dev/null @@ -1,24 +0,0 @@ -# o-Benzyne preliminary computations - -memory 14 gb - -molecule { - 0 1 - units bohr - H 0.0000000000 -1.4349429935 0.9968712246 - O 0.0000000000 0.0049637879 -0.1234914625 - H 0.0000000000 1.4299792057 0.9929638579 -} - -set { - basis 6-31g* - reference rhf - e_convergence 10 - d_convergence 10 - r_convergence 8 - maxiter 300 - freeze_core True -} - -e, wfn = energy('b3lyp', return_wfn = True) -psi4.print_out('Giraffe The Energy is %.12f \n'%(e)) diff --git a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step5/DispsInit/10/output.dat b/Example/1_H2O/psi4/CMA_0A/manual_submission/Step5/DispsInit/10/output.dat deleted file mode 100644 index ec4ab8e0..00000000 --- a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step5/DispsInit/10/output.dat +++ /dev/null @@ -1,325 +0,0 @@ - - ----------------------------------------------------------------------- - Psi4: An Open-Source Ab Initio Electronic Structure Package - Psi4 1.4a2.dev629 - - Git: Rev {master} 2938fc2 dirty - - - D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, - M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, - A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, - R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, - J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, - B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, - K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, - F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, - J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 - - Additional Code Authors - E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, - J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, - P. Verma, and M. H. Lechner - - Previous Authors, Complete List of Code Contributors, - and Citations for Specific Modules - https://github.com/psi4/psi4/blob/master/codemeta.json - https://github.com/psi4/psi4/graphs/contributors - http://psicode.org/psi4manual/master/introduction.html#citing-psifour - - ----------------------------------------------------------------------- - - - Psi4 started on: Saturday, 22 October 2022 01:52AM - - Process ID: 27414 - Host: n082 - PSIDATADIR: /opt/psi/4/master/share/psi4 - Memory: 500.0 MiB - Threads: 4 - - ==> Input File <== - --------------------------------------------------------------------------- -# o-Benzyne preliminary computations - -memory 14 gb - -molecule { - 0 1 - units bohr - H 0.0000000000 -1.4349429935 0.9968712246 - O 0.0000000000 0.0049637879 -0.1234914625 - H 0.0000000000 1.4299792057 0.9929638579 -} - -set { - basis 6-31g* - reference rhf - e_convergence 10 - d_convergence 10 - r_convergence 8 - maxiter 300 - freeze_core True -} - -e, wfn = energy('b3lyp', return_wfn = True) -psi4.print_out('Giraffe The Energy is %.12f \n'%(e)) --------------------------------------------------------------------------- - - Memory set to 13.039 GiB by Python driver. - -Scratch directory: /tmp/794765.10.gen6.q/ - -*** tstart() called on n082 -*** at Sat Oct 22 01:52:07 2022 - - => Loading Basis Set <= - - Name: 6-31G* - Role: ORBITAL - Keyword: BASIS - atoms 1, 3 entry H line 44 file /opt/psi/4/master/share/psi4/basis/6-31gs.gbs - atoms 2 entry O line 145 file /opt/psi/4/master/share/psi4/basis/6-31gs.gbs - - - --------------------------------------------------------- - SCF - by Justin Turney, Rob Parrish, Andy Simmonett - and Daniel G. A. Smith - RKS Reference - 4 Threads, 13351 MiB Core - --------------------------------------------------------- - - ==> Geometry <== - - Molecular point group: cs - Full point group: Cs - - Geometry (in Bohr), charge = 0, multiplicity = 1: - - Center X Y Z Mass - ------------ ----------------- ----------------- ----------------- ----------------- - H 1.439073498865 -0.995196085161 0.000000000000 1.007825032230 - O -0.000833282535 0.125166601939 0.000000000000 15.994914619570 - H -1.425848700335 -0.991288718461 0.000000000000 1.007825032230 - - Running in cs symmetry. - - Rotational constants: A = 26.88839 B = 14.55391 C = 9.44280 [cm^-1] - Rotational constants: A = 806093.76746 B = 436315.19446 C = 283087.91202 [MHz] - Nuclear repulsion = 9.153168123508166 - - Charge = 0 - Multiplicity = 1 - Electrons = 10 - Nalpha = 5 - Nbeta = 5 - - ==> Algorithm <== - - SCF Algorithm Type is DF. - DIIS enabled. - MOM disabled. - Fractional occupation disabled. - Guess Type is SAD. - Energy threshold = 1.00e-10 - Density threshold = 1.00e-10 - Integral threshold = 0.00e+00 - - ==> Primary Basis <== - - Basis Set: 6-31G* - Blend: 6-31G* - Number of shells: 10 - Number of basis function: 19 - Number of Cartesian functions: 19 - Spherical Harmonics?: false - Max angular momentum: 2 - - ==> DFT Potential <== - - => Composite Functional: B3LYP <= - - B3LYP Hyb-GGA Exchange-Correlation Functional - - P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) - - Deriv = 1 - GGA = TRUE - Meta = FALSE - - Exchange Hybrid = TRUE - MP2 Hybrid = FALSE - - => Exchange Functionals <= - - 0.0800 Slater exchange - 0.7200 Becke 88 - - => Exact (HF) Exchange <= - - 0.2000 HF - - => Correlation Functionals <= - - 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) - 0.8100 Lee, Yang & Parr - - => Molecular Quadrature <= - - Radial Scheme = TREUTLER - Pruning Scheme = NONE - Nuclear Scheme = TREUTLER - - BS radius alpha = 1 - Pruning alpha = 1 - Radial Points = 75 - Spherical Points = 302 - Total Points = 65918 - Total Blocks = 559 - Max Points = 253 - Max Functions = 19 - Weights Tolerance = 1.00E-15 - - => Loading Basis Set <= - - Name: (6-31G* AUX) - Role: JKFIT - Keyword: DF_BASIS_SCF - atoms 1, 3 entry H line 51 file /opt/psi/4/master/share/psi4/basis/cc-pvdz-jkfit.gbs - atoms 2 entry O line 221 file /opt/psi/4/master/share/psi4/basis/cc-pvdz-jkfit.gbs - - ==> Integral Setup <== - - DFHelper Memory: AOs need 0.001 GiB; user supplied 9.743 GiB. Using in-core AOs. - - ==> MemDFJK: Density-Fitted J/K Matrices <== - - J tasked: Yes - K tasked: Yes - wK tasked: No - OpenMP threads: 4 - Memory [MiB]: 9976 - Algorithm: Core - Schwarz Cutoff: 1E-12 - Mask sparsity (%): 0.0000 - Fitting Condition: 1E-10 - - => Auxiliary Basis Set <= - - Basis Set: (6-31G* AUX) - Blend: CC-PVDZ-JKFIT - Number of shells: 42 - Number of basis function: 131 - Number of Cartesian functions: 131 - Spherical Harmonics?: false - Max angular momentum: 3 - - Cached 100.0% of DFT collocation blocks in 0.036 [GiB]. - - Minimum eigenvalue in the overlap matrix is 2.2446477884E-02. - Reciprocal condition number of the overlap matrix is 4.8092335648E-03. - Using symmetric orthogonalization. - - ==> Pre-Iterations <== - - SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). - - ------------------------- - Irrep Nso Nmo - ------------------------- - A' 15 15 - A" 4 4 - ------------------------- - Total 19 19 - ------------------------- - - ==> Iterations <== - - Total Energy Delta E RMS |[F,P]| - - @DF-RKS iter SAD: -76.11242142729691 -7.61124e+01 0.00000e+00 - @DF-RKS iter 1: -76.26246183868058 -1.50040e-01 4.06885e-02 DIIS - @DF-RKS iter 2: -76.11131988823601 1.51142e-01 5.76830e-02 DIIS - @DF-RKS iter 3: -76.40879088395600 -2.97471e-01 6.28839e-04 DIIS - @DF-RKS iter 4: -76.40883588949110 -4.50055e-05 1.68638e-04 DIIS - @DF-RKS iter 5: -76.40883820817271 -2.31868e-06 3.12201e-05 DIIS - @DF-RKS iter 6: -76.40883829469757 -8.65249e-08 1.00423e-06 DIIS - @DF-RKS iter 7: -76.40883829480413 -1.06553e-10 7.06098e-08 DIIS - @DF-RKS iter 8: -76.40883829480477 -6.39488e-13 2.13543e-08 DIIS - @DF-RKS iter 9: -76.40883829480481 -4.26326e-14 2.40464e-09 DIIS - @DF-RKS iter 10: -76.40883829480474 7.10543e-14 1.10349e-10 DIIS - @DF-RKS iter 11: -76.40883829480480 -5.68434e-14 4.97728e-12 DIIS - Energy and wave function converged. - - - ==> Post-Iterations <== - - Orbital Energies [Eh] - --------------------- - - Doubly Occupied: - - 1Ap -19.136755 2Ap -1.000604 3Ap -0.520435 - 4Ap -0.371897 1App -0.291570 - - Virtual: - - 5Ap 0.064568 6Ap 0.150743 7Ap 0.776952 - 8Ap 0.866852 2App 0.890812 9Ap 0.895675 - 10Ap 1.067891 11Ap 1.193173 12Ap 1.728856 - 3App 1.744661 4App 1.779347 13Ap 2.289032 - 14Ap 2.589878 15Ap 3.556194 - - Final Occupation by Irrep: - Ap App - DOCC [ 4, 1 ] - - @DF-RKS Final Energy: -76.40883829480480 - - => Energetics <= - - Nuclear Repulsion Energy = 9.1531681235081663 - One-Electron Energy = -123.0538746824283436 - Two-Electron Energy = 45.0523398253411358 - DFT Exchange-Correlation Energy = -7.5604715612257491 - Empirical Dispersion Energy = 0.0000000000000000 - VV10 Nonlocal Energy = 0.0000000000000000 - Total Energy = -76.4088382948047951 - -Computation Completed - - -Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] - -Properties computed using the SCF density matrix - - Nuclear Dipole Moment: [e a0] - X: 0.0066 Y: -0.9852 Z: 0.0000 - - Electronic Dipole Moment: [e a0] - X: -0.0039 Y: 0.1640 Z: 0.0000 - - Dipole Moment: [e a0] - X: 0.0026 Y: -0.8212 Z: 0.0000 Total: 0.8212 - - Dipole Moment: [D] - X: 0.0067 Y: -2.0872 Z: 0.0000 Total: 2.0872 - - -*** tstop() called on n082 at Sat Oct 22 01:52:08 2022 -Module time: - user time = 3.32 seconds = 0.06 minutes - system time = 0.04 seconds = 0.00 minutes - total time = 1 seconds = 0.02 minutes -Total time: - user time = 3.32 seconds = 0.06 minutes - system time = 0.04 seconds = 0.00 minutes - total time = 1 seconds = 0.02 minutes -Giraffe The Energy is -76.408838294805 - - Psi4 stopped on: Saturday, 22 October 2022 01:52AM - Psi4 wall time for execution: 0:00:00.89 - -*** Psi4 exiting successfully. Buy a developer a beer! diff --git a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step5/DispsInit/10/timer.dat b/Example/1_H2O/psi4/CMA_0A/manual_submission/Step5/DispsInit/10/timer.dat deleted file mode 100644 index 57f359d0..00000000 --- a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step5/DispsInit/10/timer.dat +++ /dev/null @@ -1,76 +0,0 @@ - -Host: n082 - -Timers On : Sat Oct 22 01:52:06 2022 -Timers Off: Sat Oct 22 01:52:08 2022 - -Wall Time: 1.88 seconds - - Time (seconds) -Module User System Wall Calls -V: Grid : 0.117u 0.000s 0.020w 1 calls -DFH: sparsity prep : 0.100u 0.000s 0.015w 1 calls -DFH: initialize() : 0.400u 0.017s 0.060w 1 calls -DFH: AO Construction : 0.000u 0.000s 0.001w 1 calls -DFH: AO-Met. Contraction : 0.017u 0.000s 0.000w 1 calls -HF: Form core H : 0.033u 0.000s 0.004w 1 calls -HF: Form S/X : 0.000u 0.000s 0.000w 1 calls -HF: Guess : 1.150u 0.000s 0.173w 1 calls -SAD Guess : 1.083u 0.000s 0.164w 1 calls -HF: Form G : 2.400u 0.000s 0.365w 12 calls -RV: Form V : 2.350u 0.000s 0.353w 12 calls -Properties : 0.139p 6708 calls -Functional : 1.115p 6708 calls -V_xc : 0.146p 6708 calls -JK: D : 0.000u 0.000s 0.000w 12 calls -JK: USO2AO : 0.000u 0.000s 0.000w 12 calls -JK: JK : 0.000u 0.000s 0.001w 12 calls -DFH: compute_JK() : 0.000u 0.000s 0.001w 12 calls -DFH: Grabbing AOs : 0.000u 0.000s 0.000w 12 calls -DFH: compute_J : 0.000u 0.000s 0.000w 12 calls -DFH: compute_K : 0.000u 0.000s 0.000w 12 calls -JK: AO2USO : 0.000u 0.000s 0.000w 12 calls -HF: Form F : 0.000u 0.000s 0.000w 12 calls -HF: Form D : 0.000u 0.000s 0.000w 12 calls -HF: DIIS : 0.033u 0.000s 0.007w 11 calls -DIISManager::add_entry : 0.000u 0.000s 0.002w 11 calls -DIISManager::extrapolate : 0.000u 0.000s 0.001w 11 calls -bMatrix setup : 0.000u 0.000s 0.000w 11 calls -bMatrix pseudoinverse : 0.000u 0.000s 0.000w 11 calls -New vector : 0.000u 0.000s 0.000w 11 calls -HF: Form C : 0.000u 0.000s 0.001w 11 calls - --------------------------------------------------------------------------------------- -V: Grid : 0.117u 0.000s 0.020w 1 calls -DFH: sparsity prep : 0.100u 0.000s 0.015w 1 calls -DFH: initialize() : 0.400u 0.017s 0.060w 1 calls -| DFH: AO Construction : 0.000u 0.000s 0.001w 1 calls -| DFH: AO-Met. Contraction : 0.017u 0.000s 0.000w 1 calls -HF: Form core H : 0.033u 0.000s 0.004w 1 calls -HF: Form S/X : 0.000u 0.000s 0.000w 1 calls -HF: Guess : 1.150u 0.000s 0.173w 1 calls -| SAD Guess : 1.083u 0.000s 0.164w 1 calls -HF: Form G : 2.400u 0.000s 0.365w 12 calls -| RV: Form V : 2.350u 0.000s 0.353w 12 calls -| | Properties : 0.139p 6708 calls -| | Functional : 1.115p 6708 calls -| | V_xc : 0.146p 6708 calls -| JK: D : 0.000u 0.000s 0.000w 12 calls -| JK: USO2AO : 0.000u 0.000s 0.000w 12 calls -| JK: JK : 0.000u 0.000s 0.001w 12 calls -| | DFH: compute_JK() : 0.000u 0.000s 0.001w 12 calls -| | | DFH: Grabbing AOs : 0.000u 0.000s 0.000w 12 calls -| | | DFH: compute_J : 0.000u 0.000s 0.000w 12 calls -| | | DFH: compute_K : 0.000u 0.000s 0.000w 12 calls -| JK: AO2USO : 0.000u 0.000s 0.000w 12 calls -HF: Form F : 0.000u 0.000s 0.000w 12 calls -HF: Form D : 0.000u 0.000s 0.000w 12 calls -HF: DIIS : 0.033u 0.000s 0.007w 11 calls -| DIISManager::add_entry : 0.000u 0.000s 0.002w 11 calls -| DIISManager::extrapolate : 0.000u 0.000s 0.001w 11 calls -| | bMatrix setup : 0.000u 0.000s 0.000w 11 calls -| | bMatrix pseudoinverse : 0.000u 0.000s 0.000w 11 calls -| | New vector : 0.000u 0.000s 0.000w 11 calls -HF: Form C : 0.000u 0.000s 0.001w 11 calls - -************************************************************************************** diff --git a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step5/DispsInit/11/input.dat b/Example/1_H2O/psi4/CMA_0A/manual_submission/Step5/DispsInit/11/input.dat deleted file mode 100644 index 1a8b5542..00000000 --- a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step5/DispsInit/11/input.dat +++ /dev/null @@ -1,24 +0,0 @@ -# o-Benzyne preliminary computations - -memory 14 gb - -molecule { - 0 1 - units bohr - H -0.0000000000 -1.4143086889 0.9949479985 - O 0.0000000000 -0.0049809420 -0.1274732469 - H 0.0000000000 1.4192896310 0.9988688684 -} - -set { - basis 6-31g* - reference rhf - e_convergence 10 - d_convergence 10 - r_convergence 8 - maxiter 300 - freeze_core True -} - -e, wfn = energy('b3lyp', return_wfn = True) -psi4.print_out('Giraffe The Energy is %.12f \n'%(e)) diff --git a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step5/DispsInit/11/output.dat b/Example/1_H2O/psi4/CMA_0A/manual_submission/Step5/DispsInit/11/output.dat deleted file mode 100644 index e692864c..00000000 --- a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step5/DispsInit/11/output.dat +++ /dev/null @@ -1,325 +0,0 @@ - - ----------------------------------------------------------------------- - Psi4: An Open-Source Ab Initio Electronic Structure Package - Psi4 1.4a2.dev629 - - Git: Rev {master} 2938fc2 dirty - - - D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, - M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, - A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, - R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, - J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, - B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, - K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, - F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, - J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 - - Additional Code Authors - E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, - J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, - P. Verma, and M. H. Lechner - - Previous Authors, Complete List of Code Contributors, - and Citations for Specific Modules - https://github.com/psi4/psi4/blob/master/codemeta.json - https://github.com/psi4/psi4/graphs/contributors - http://psicode.org/psi4manual/master/introduction.html#citing-psifour - - ----------------------------------------------------------------------- - - - Psi4 started on: Saturday, 22 October 2022 01:52AM - - Process ID: 21498 - Host: n091 - PSIDATADIR: /opt/psi/4/master/share/psi4 - Memory: 500.0 MiB - Threads: 4 - - ==> Input File <== - --------------------------------------------------------------------------- -# o-Benzyne preliminary computations - -memory 14 gb - -molecule { - 0 1 - units bohr - H -0.0000000000 -1.4143086889 0.9949479985 - O 0.0000000000 -0.0049809420 -0.1274732469 - H 0.0000000000 1.4192896310 0.9988688684 -} - -set { - basis 6-31g* - reference rhf - e_convergence 10 - d_convergence 10 - r_convergence 8 - maxiter 300 - freeze_core True -} - -e, wfn = energy('b3lyp', return_wfn = True) -psi4.print_out('Giraffe The Energy is %.12f \n'%(e)) --------------------------------------------------------------------------- - - Memory set to 13.039 GiB by Python driver. - -Scratch directory: /tmp/794765.11.gen6.q/ - -*** tstart() called on n091 -*** at Sat Oct 22 01:52:21 2022 - - => Loading Basis Set <= - - Name: 6-31G* - Role: ORBITAL - Keyword: BASIS - atoms 1, 3 entry H line 44 file /opt/psi/4/master/share/psi4/basis/6-31gs.gbs - atoms 2 entry O line 145 file /opt/psi/4/master/share/psi4/basis/6-31gs.gbs - - - --------------------------------------------------------- - SCF - by Justin Turney, Rob Parrish, Andy Simmonett - and Daniel G. A. Smith - RKS Reference - 4 Threads, 13351 MiB Core - --------------------------------------------------------- - - ==> Geometry <== - - Molecular point group: cs - Full point group: Cs - - Geometry (in Bohr), charge = 0, multiplicity = 1: - - Center X Y Z Mass - ------------ ----------------- ----------------- ----------------- ----------------- - H 1.410163909145 -0.996586212116 0.000000000000 1.007825032230 - O 0.000836162245 0.125835033284 0.000000000000 15.994914619570 - H -1.423434410755 -1.000507082016 0.000000000000 1.007825032230 - - Running in cs symmetry. - - Rotational constants: A = 26.60366 B = 14.87737 C = 9.54153 [cm^-1] - Rotational constants: A = 797557.53326 B = 446012.32376 C = 286047.85387 [MHz] - Nuclear repulsion = 9.198948478547386 - - Charge = 0 - Multiplicity = 1 - Electrons = 10 - Nalpha = 5 - Nbeta = 5 - - ==> Algorithm <== - - SCF Algorithm Type is DF. - DIIS enabled. - MOM disabled. - Fractional occupation disabled. - Guess Type is SAD. - Energy threshold = 1.00e-10 - Density threshold = 1.00e-10 - Integral threshold = 0.00e+00 - - ==> Primary Basis <== - - Basis Set: 6-31G* - Blend: 6-31G* - Number of shells: 10 - Number of basis function: 19 - Number of Cartesian functions: 19 - Spherical Harmonics?: false - Max angular momentum: 2 - - ==> DFT Potential <== - - => Composite Functional: B3LYP <= - - B3LYP Hyb-GGA Exchange-Correlation Functional - - P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) - - Deriv = 1 - GGA = TRUE - Meta = FALSE - - Exchange Hybrid = TRUE - MP2 Hybrid = FALSE - - => Exchange Functionals <= - - 0.0800 Slater exchange - 0.7200 Becke 88 - - => Exact (HF) Exchange <= - - 0.2000 HF - - => Correlation Functionals <= - - 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) - 0.8100 Lee, Yang & Parr - - => Molecular Quadrature <= - - Radial Scheme = TREUTLER - Pruning Scheme = NONE - Nuclear Scheme = TREUTLER - - BS radius alpha = 1 - Pruning alpha = 1 - Radial Points = 75 - Spherical Points = 302 - Total Points = 65910 - Total Blocks = 551 - Max Points = 256 - Max Functions = 19 - Weights Tolerance = 1.00E-15 - - => Loading Basis Set <= - - Name: (6-31G* AUX) - Role: JKFIT - Keyword: DF_BASIS_SCF - atoms 1, 3 entry H line 51 file /opt/psi/4/master/share/psi4/basis/cc-pvdz-jkfit.gbs - atoms 2 entry O line 221 file /opt/psi/4/master/share/psi4/basis/cc-pvdz-jkfit.gbs - - ==> Integral Setup <== - - DFHelper Memory: AOs need 0.001 GiB; user supplied 9.743 GiB. Using in-core AOs. - - ==> MemDFJK: Density-Fitted J/K Matrices <== - - J tasked: Yes - K tasked: Yes - wK tasked: No - OpenMP threads: 4 - Memory [MiB]: 9976 - Algorithm: Core - Schwarz Cutoff: 1E-12 - Mask sparsity (%): 0.0000 - Fitting Condition: 1E-10 - - => Auxiliary Basis Set <= - - Basis Set: (6-31G* AUX) - Blend: CC-PVDZ-JKFIT - Number of shells: 42 - Number of basis function: 131 - Number of Cartesian functions: 131 - Spherical Harmonics?: false - Max angular momentum: 3 - - Cached 100.0% of DFT collocation blocks in 0.036 [GiB]. - - Minimum eigenvalue in the overlap matrix is 2.2272390776E-02. - Reciprocal condition number of the overlap matrix is 4.7577297500E-03. - Using symmetric orthogonalization. - - ==> Pre-Iterations <== - - SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). - - ------------------------- - Irrep Nso Nmo - ------------------------- - A' 15 15 - A" 4 4 - ------------------------- - Total 19 19 - ------------------------- - - ==> Iterations <== - - Total Energy Delta E RMS |[F,P]| - - @DF-RKS iter SAD: -76.11686205109778 -7.61169e+01 0.00000e+00 - @DF-RKS iter 1: -76.26212249215190 -1.45260e-01 4.07502e-02 DIIS - @DF-RKS iter 2: -76.11327156898126 1.48851e-01 5.75451e-02 DIIS - @DF-RKS iter 3: -76.40861177981324 -2.95340e-01 6.11778e-04 DIIS - @DF-RKS iter 4: -76.40865451309303 -4.27333e-05 1.65177e-04 DIIS - @DF-RKS iter 5: -76.40865673292997 -2.21984e-06 3.07068e-05 DIIS - @DF-RKS iter 6: -76.40865681645337 -8.35234e-08 1.00291e-06 DIIS - @DF-RKS iter 7: -76.40865681655798 -1.04606e-10 6.64417e-08 DIIS - @DF-RKS iter 8: -76.40865681655855 -5.68434e-13 1.97205e-08 DIIS - @DF-RKS iter 9: -76.40865681655846 8.52651e-14 2.23734e-09 DIIS - @DF-RKS iter 10: -76.40865681655850 -4.26326e-14 1.05302e-10 DIIS - @DF-RKS iter 11: -76.40865681655849 1.42109e-14 4.65119e-12 DIIS - Energy and wave function converged. - - - ==> Post-Iterations <== - - Orbital Energies [Eh] - --------------------- - - Doubly Occupied: - - 1Ap -19.136439 2Ap -1.003448 3Ap -0.520590 - 4Ap -0.374082 1App -0.292217 - - Virtual: - - 5Ap 0.065652 6Ap 0.152145 7Ap 0.775540 - 8Ap 0.872712 2App 0.890560 9Ap 0.898346 - 10Ap 1.068268 11Ap 1.197200 12Ap 1.725055 - 3App 1.744352 4App 1.777526 13Ap 2.294402 - 14Ap 2.596188 15Ap 3.556852 - - Final Occupation by Irrep: - Ap App - DOCC [ 4, 1 ] - - @DF-RKS Final Energy: -76.40865681655849 - - => Energetics <= - - Nuclear Repulsion Energy = 9.1989484785473863 - One-Electron Energy = -123.1316772598865867 - Two-Electron Energy = 45.0879760556134741 - DFT Exchange-Correlation Energy = -7.5639040908327830 - Empirical Dispersion Energy = 0.0000000000000000 - VV10 Nonlocal Energy = 0.0000000000000000 - Total Energy = -76.4086568165585049 - -Computation Completed - - -Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] - -Properties computed using the SCF density matrix - - Nuclear Dipole Moment: [e a0] - X: -0.0066 Y: -0.9904 Z: 0.0000 - - Electronic Dipole Moment: [e a0] - X: 0.0039 Y: 0.1644 Z: 0.0000 - - Dipole Moment: [e a0] - X: -0.0026 Y: -0.8260 Z: 0.0000 Total: 0.8260 - - Dipole Moment: [D] - X: -0.0067 Y: -2.0996 Z: 0.0000 Total: 2.0996 - - -*** tstop() called on n091 at Sat Oct 22 01:52:22 2022 -Module time: - user time = 3.01 seconds = 0.05 minutes - system time = 0.05 seconds = 0.00 minutes - total time = 1 seconds = 0.02 minutes -Total time: - user time = 3.01 seconds = 0.05 minutes - system time = 0.05 seconds = 0.00 minutes - total time = 1 seconds = 0.02 minutes -Giraffe The Energy is -76.408656816558 - - Psi4 stopped on: Saturday, 22 October 2022 01:52AM - Psi4 wall time for execution: 0:00:00.81 - -*** Psi4 exiting successfully. Buy a developer a beer! diff --git a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step5/DispsInit/11/timer.dat b/Example/1_H2O/psi4/CMA_0A/manual_submission/Step5/DispsInit/11/timer.dat deleted file mode 100644 index 9e7e29d9..00000000 --- a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step5/DispsInit/11/timer.dat +++ /dev/null @@ -1,76 +0,0 @@ - -Host: n091 - -Timers On : Sat Oct 22 01:52:20 2022 -Timers Off: Sat Oct 22 01:52:22 2022 - -Wall Time: 1.58 seconds - - Time (seconds) -Module User System Wall Calls -V: Grid : 0.100u 0.000s 0.017w 1 calls -DFH: sparsity prep : 0.100u 0.000s 0.015w 1 calls -DFH: initialize() : 0.350u 0.033s 0.057w 1 calls -DFH: AO Construction : 0.000u 0.000s 0.001w 1 calls -DFH: AO-Met. Contraction : 0.000u 0.000s 0.000w 1 calls -HF: Form core H : 0.017u 0.000s 0.004w 1 calls -HF: Form S/X : 0.000u 0.000s 0.000w 1 calls -HF: Guess : 1.117u 0.000s 0.169w 1 calls -SAD Guess : 1.050u 0.000s 0.160w 1 calls -HF: Form G : 2.017u 0.000s 0.309w 12 calls -RV: Form V : 1.933u 0.000s 0.298w 12 calls -Properties : 0.107p 6612 calls -Functional : 0.955p 6612 calls -V_xc : 0.116p 6612 calls -JK: D : 0.000u 0.000s 0.000w 12 calls -JK: USO2AO : 0.000u 0.000s 0.000w 12 calls -JK: JK : 0.000u 0.000s 0.001w 12 calls -DFH: compute_JK() : 0.000u 0.000s 0.001w 12 calls -DFH: Grabbing AOs : 0.000u 0.000s 0.000w 12 calls -DFH: compute_J : 0.000u 0.000s 0.000w 12 calls -DFH: compute_K : 0.000u 0.000s 0.000w 12 calls -JK: AO2USO : 0.017u 0.000s 0.000w 12 calls -HF: Form F : 0.000u 0.000s 0.000w 12 calls -HF: Form D : 0.000u 0.000s 0.000w 12 calls -HF: DIIS : 0.067u 0.000s 0.006w 11 calls -DIISManager::add_entry : 0.017u 0.000s 0.002w 11 calls -DIISManager::extrapolate : 0.000u 0.000s 0.001w 11 calls -bMatrix setup : 0.000u 0.000s 0.000w 11 calls -bMatrix pseudoinverse : 0.000u 0.000s 0.000w 11 calls -New vector : 0.000u 0.000s 0.000w 11 calls -HF: Form C : 0.000u 0.000s 0.001w 11 calls - --------------------------------------------------------------------------------------- -V: Grid : 0.100u 0.000s 0.017w 1 calls -DFH: sparsity prep : 0.100u 0.000s 0.015w 1 calls -DFH: initialize() : 0.350u 0.033s 0.057w 1 calls -| DFH: AO Construction : 0.000u 0.000s 0.001w 1 calls -| DFH: AO-Met. Contraction : 0.000u 0.000s 0.000w 1 calls -HF: Form core H : 0.017u 0.000s 0.004w 1 calls -HF: Form S/X : 0.000u 0.000s 0.000w 1 calls -HF: Guess : 1.117u 0.000s 0.169w 1 calls -| SAD Guess : 1.050u 0.000s 0.160w 1 calls -HF: Form G : 2.017u 0.000s 0.309w 12 calls -| RV: Form V : 1.933u 0.000s 0.298w 12 calls -| | Properties : 0.107p 6612 calls -| | Functional : 0.955p 6612 calls -| | V_xc : 0.116p 6612 calls -| JK: D : 0.000u 0.000s 0.000w 12 calls -| JK: USO2AO : 0.000u 0.000s 0.000w 12 calls -| JK: JK : 0.000u 0.000s 0.001w 12 calls -| | DFH: compute_JK() : 0.000u 0.000s 0.001w 12 calls -| | | DFH: Grabbing AOs : 0.000u 0.000s 0.000w 12 calls -| | | DFH: compute_J : 0.000u 0.000s 0.000w 12 calls -| | | DFH: compute_K : 0.000u 0.000s 0.000w 12 calls -| JK: AO2USO : 0.017u 0.000s 0.000w 12 calls -HF: Form F : 0.000u 0.000s 0.000w 12 calls -HF: Form D : 0.000u 0.000s 0.000w 12 calls -HF: DIIS : 0.067u 0.000s 0.006w 11 calls -| DIISManager::add_entry : 0.017u 0.000s 0.002w 11 calls -| DIISManager::extrapolate : 0.000u 0.000s 0.001w 11 calls -| | bMatrix setup : 0.000u 0.000s 0.000w 11 calls -| | bMatrix pseudoinverse : 0.000u 0.000s 0.000w 11 calls -| | New vector : 0.000u 0.000s 0.000w 11 calls -HF: Form C : 0.000u 0.000s 0.001w 11 calls - -************************************************************************************** diff --git a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step5/DispsInit/12/input.dat b/Example/1_H2O/psi4/CMA_0A/manual_submission/Step5/DispsInit/12/input.dat deleted file mode 100644 index b61e4769..00000000 --- a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step5/DispsInit/12/input.dat +++ /dev/null @@ -1,24 +0,0 @@ -# o-Benzyne preliminary computations - -memory 14 gb - -molecule { - 0 1 - units bohr - H 0.0000000000 -1.4324558849 0.9949211836 - O 0.0000000000 -0.0000000000 -0.1234987471 - H 0.0000000000 1.4324558849 0.9949211836 -} - -set { - basis 6-31g* - reference rhf - e_convergence 10 - d_convergence 10 - r_convergence 8 - maxiter 300 - freeze_core True -} - -e, wfn = energy('b3lyp', return_wfn = True) -psi4.print_out('Giraffe The Energy is %.12f \n'%(e)) diff --git a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step5/DispsInit/12/output.dat b/Example/1_H2O/psi4/CMA_0A/manual_submission/Step5/DispsInit/12/output.dat deleted file mode 100644 index c364e6f4..00000000 --- a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step5/DispsInit/12/output.dat +++ /dev/null @@ -1,326 +0,0 @@ - - ----------------------------------------------------------------------- - Psi4: An Open-Source Ab Initio Electronic Structure Package - Psi4 1.4a2.dev629 - - Git: Rev {master} 2938fc2 dirty - - - D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, - M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, - A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, - R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, - J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, - B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, - K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, - F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, - J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 - - Additional Code Authors - E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, - J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, - P. Verma, and M. H. Lechner - - Previous Authors, Complete List of Code Contributors, - and Citations for Specific Modules - https://github.com/psi4/psi4/blob/master/codemeta.json - https://github.com/psi4/psi4/graphs/contributors - http://psicode.org/psi4manual/master/introduction.html#citing-psifour - - ----------------------------------------------------------------------- - - - Psi4 started on: Saturday, 22 October 2022 01:52AM - - Process ID: 27507 - Host: n082 - PSIDATADIR: /opt/psi/4/master/share/psi4 - Memory: 500.0 MiB - Threads: 4 - - ==> Input File <== - --------------------------------------------------------------------------- -# o-Benzyne preliminary computations - -memory 14 gb - -molecule { - 0 1 - units bohr - H 0.0000000000 -1.4324558849 0.9949211836 - O 0.0000000000 -0.0000000000 -0.1234987471 - H 0.0000000000 1.4324558849 0.9949211836 -} - -set { - basis 6-31g* - reference rhf - e_convergence 10 - d_convergence 10 - r_convergence 8 - maxiter 300 - freeze_core True -} - -e, wfn = energy('b3lyp', return_wfn = True) -psi4.print_out('Giraffe The Energy is %.12f \n'%(e)) --------------------------------------------------------------------------- - - Memory set to 13.039 GiB by Python driver. - -Scratch directory: /tmp/794765.12.gen6.q/ - -*** tstart() called on n082 -*** at Sat Oct 22 01:52:22 2022 - - => Loading Basis Set <= - - Name: 6-31G* - Role: ORBITAL - Keyword: BASIS - atoms 1, 3 entry H line 44 file /opt/psi/4/master/share/psi4/basis/6-31gs.gbs - atoms 2 entry O line 145 file /opt/psi/4/master/share/psi4/basis/6-31gs.gbs - - - --------------------------------------------------------- - SCF - by Justin Turney, Rob Parrish, Andy Simmonett - and Daniel G. A. Smith - RKS Reference - 4 Threads, 13351 MiB Core - --------------------------------------------------------- - - ==> Geometry <== - - Molecular point group: c2v - Full point group: C2v - - Geometry (in Bohr), charge = 0, multiplicity = 1: - - Center X Y Z Mass - ------------ ----------------- ----------------- ----------------- ----------------- - H 0.000000000000 -1.432455884900 0.993252105873 1.007825032230 - O 0.000000000000 0.000000000000 -0.125167824827 15.994914619570 - H -0.000000000000 1.432455884900 0.993252105873 1.007825032230 - - Running in c2v symmetry. - - Rotational constants: A = 26.88529 B = 14.55515 C = 9.44293 [cm^-1] - Rotational constants: A = 806000.67357 B = 436352.31574 C = 283092.05469 [MHz] - Nuclear repulsion = 9.153036106710633 - - Charge = 0 - Multiplicity = 1 - Electrons = 10 - Nalpha = 5 - Nbeta = 5 - - ==> Algorithm <== - - SCF Algorithm Type is DF. - DIIS enabled. - MOM disabled. - Fractional occupation disabled. - Guess Type is SAD. - Energy threshold = 1.00e-10 - Density threshold = 1.00e-10 - Integral threshold = 0.00e+00 - - ==> Primary Basis <== - - Basis Set: 6-31G* - Blend: 6-31G* - Number of shells: 10 - Number of basis function: 19 - Number of Cartesian functions: 19 - Spherical Harmonics?: false - Max angular momentum: 2 - - ==> DFT Potential <== - - => Composite Functional: B3LYP <= - - B3LYP Hyb-GGA Exchange-Correlation Functional - - P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) - - Deriv = 1 - GGA = TRUE - Meta = FALSE - - Exchange Hybrid = TRUE - MP2 Hybrid = FALSE - - => Exchange Functionals <= - - 0.0800 Slater exchange - 0.7200 Becke 88 - - => Exact (HF) Exchange <= - - 0.2000 HF - - => Correlation Functionals <= - - 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) - 0.8100 Lee, Yang & Parr - - => Molecular Quadrature <= - - Radial Scheme = TREUTLER - Pruning Scheme = NONE - Nuclear Scheme = TREUTLER - - BS radius alpha = 1 - Pruning alpha = 1 - Radial Points = 75 - Spherical Points = 302 - Total Points = 65914 - Total Blocks = 548 - Max Points = 255 - Max Functions = 19 - Weights Tolerance = 1.00E-15 - - => Loading Basis Set <= - - Name: (6-31G* AUX) - Role: JKFIT - Keyword: DF_BASIS_SCF - atoms 1, 3 entry H line 51 file /opt/psi/4/master/share/psi4/basis/cc-pvdz-jkfit.gbs - atoms 2 entry O line 221 file /opt/psi/4/master/share/psi4/basis/cc-pvdz-jkfit.gbs - - ==> Integral Setup <== - - DFHelper Memory: AOs need 0.001 GiB; user supplied 9.743 GiB. Using in-core AOs. - - ==> MemDFJK: Density-Fitted J/K Matrices <== - - J tasked: Yes - K tasked: Yes - wK tasked: No - OpenMP threads: 4 - Memory [MiB]: 9976 - Algorithm: Core - Schwarz Cutoff: 1E-12 - Mask sparsity (%): 0.0000 - Fitting Condition: 1E-10 - - => Auxiliary Basis Set <= - - Basis Set: (6-31G* AUX) - Blend: CC-PVDZ-JKFIT - Number of shells: 42 - Number of basis function: 131 - Number of Cartesian functions: 131 - Spherical Harmonics?: false - Max angular momentum: 3 - - Cached 100.0% of DFT collocation blocks in 0.036 [GiB]. - - Minimum eigenvalue in the overlap matrix is 2.1660005424E-02. - Reciprocal condition number of the overlap matrix is 5.0740928117E-03. - Using symmetric orthogonalization. - - ==> Pre-Iterations <== - - SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). - - ------------------------- - Irrep Nso Nmo - ------------------------- - A1 10 10 - A2 1 1 - B1 3 3 - B2 5 5 - ------------------------- - Total 19 19 - ------------------------- - - ==> Iterations <== - - Total Energy Delta E RMS |[F,P]| - - @DF-RKS iter SAD: -76.11243664598263 -7.61124e+01 0.00000e+00 - @DF-RKS iter 1: -76.26250362380111 -1.50067e-01 5.43620e-02 DIIS - @DF-RKS iter 2: -76.11138741170038 1.51116e-01 7.70664e-02 DIIS - @DF-RKS iter 3: -76.40881844138102 -2.97431e-01 8.40072e-04 DIIS - @DF-RKS iter 4: -76.40886342300823 -4.49816e-05 2.25250e-04 DIIS - @DF-RKS iter 5: -76.40886573983838 -2.31683e-06 4.17051e-05 DIIS - @DF-RKS iter 6: -76.40886582633068 -8.64923e-08 1.33021e-06 DIIS - @DF-RKS iter 7: -76.40886582643589 -1.05203e-10 6.13141e-08 DIIS - @DF-RKS iter 8: -76.40886582643623 -3.41061e-13 8.45577e-09 DIIS - @DF-RKS iter 9: -76.40886582643627 -4.26326e-14 4.69177e-10 DIIS - @DF-RKS iter 10: -76.40886582643618 8.52651e-14 1.12225e-11 DIIS - Energy and wave function converged. - - - ==> Post-Iterations <== - - Orbital Energies [Eh] - --------------------- - - Doubly Occupied: - - 1A1 -19.136757 2A1 -1.000591 1B2 -0.520436 - 3A1 -0.371897 1B1 -0.291568 - - Virtual: - - 4A1 0.064589 2B2 0.150732 3B2 0.777039 - 5A1 0.866742 2B1 0.890812 6A1 0.895673 - 4B2 1.067867 7A1 1.193164 8A1 1.728858 - 1A2 1.744667 3B1 1.779344 9A1 2.289137 - 5B2 2.589755 10A1 3.556183 - - Final Occupation by Irrep: - A1 A2 B1 B2 - DOCC [ 3, 0, 1, 1 ] - - @DF-RKS Final Energy: -76.40886582643618 - - => Energetics <= - - Nuclear Repulsion Energy = 9.1530361067106334 - One-Electron Energy = -123.0536958799113449 - Two-Electron Energy = 45.0522548933041662 - DFT Exchange-Correlation Energy = -7.5604609465396413 - Empirical Dispersion Energy = 0.0000000000000000 - VV10 Nonlocal Energy = 0.0000000000000000 - Total Energy = -76.4088658264361840 - -Computation Completed - - -Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] - -Properties computed using the SCF density matrix - - Nuclear Dipole Moment: [e a0] - X: 0.0000 Y: 0.0000 Z: 0.9852 - - Electronic Dipole Moment: [e a0] - X: 0.0000 Y: 0.0000 Z: -0.1640 - - Dipole Moment: [e a0] - X: 0.0000 Y: 0.0000 Z: 0.8212 Total: 0.8212 - - Dipole Moment: [D] - X: 0.0000 Y: 0.0000 Z: 2.0872 Total: 2.0872 - - -*** tstop() called on n082 at Sat Oct 22 01:52:23 2022 -Module time: - user time = 2.95 seconds = 0.05 minutes - system time = 0.03 seconds = 0.00 minutes - total time = 1 seconds = 0.02 minutes -Total time: - user time = 2.95 seconds = 0.05 minutes - system time = 0.03 seconds = 0.00 minutes - total time = 1 seconds = 0.02 minutes -Giraffe The Energy is -76.408865826436 - - Psi4 stopped on: Saturday, 22 October 2022 01:52AM - Psi4 wall time for execution: 0:00:00.80 - -*** Psi4 exiting successfully. Buy a developer a beer! diff --git a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step5/DispsInit/12/timer.dat b/Example/1_H2O/psi4/CMA_0A/manual_submission/Step5/DispsInit/12/timer.dat deleted file mode 100644 index d11ff566..00000000 --- a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step5/DispsInit/12/timer.dat +++ /dev/null @@ -1,76 +0,0 @@ - -Host: n082 - -Timers On : Sat Oct 22 01:52:21 2022 -Timers Off: Sat Oct 22 01:52:23 2022 - -Wall Time: 1.83 seconds - - Time (seconds) -Module User System Wall Calls -V: Grid : 0.117u 0.000s 0.017w 1 calls -DFH: sparsity prep : 0.100u 0.000s 0.015w 1 calls -DFH: initialize() : 0.350u 0.017s 0.057w 1 calls -DFH: AO Construction : 0.017u 0.000s 0.001w 1 calls -DFH: AO-Met. Contraction : 0.000u 0.000s 0.000w 1 calls -HF: Form core H : 0.033u 0.000s 0.004w 1 calls -HF: Form S/X : 0.000u 0.000s 0.000w 1 calls -HF: Guess : 1.117u 0.017s 0.169w 1 calls -SAD Guess : 1.067u 0.017s 0.160w 1 calls -HF: Form G : 1.883u 0.000s 0.281w 11 calls -RV: Form V : 1.800u 0.000s 0.270w 11 calls -Properties : 0.099p 6028 calls -Functional : 0.863p 6028 calls -V_xc : 0.107p 6028 calls -JK: D : 0.000u 0.000s 0.000w 11 calls -JK: USO2AO : 0.017u 0.000s 0.000w 11 calls -JK: JK : 0.000u 0.000s 0.001w 11 calls -DFH: compute_JK() : 0.000u 0.000s 0.001w 11 calls -DFH: Grabbing AOs : 0.000u 0.000s 0.000w 11 calls -DFH: compute_J : 0.000u 0.000s 0.000w 11 calls -DFH: compute_K : 0.000u 0.000s 0.000w 11 calls -JK: AO2USO : 0.000u 0.000s 0.000w 11 calls -HF: Form F : 0.000u 0.000s 0.000w 11 calls -HF: Form D : 0.000u 0.000s 0.000w 11 calls -HF: DIIS : 0.033u 0.000s 0.006w 10 calls -DIISManager::add_entry : 0.017u 0.000s 0.001w 10 calls -DIISManager::extrapolate : 0.000u 0.000s 0.001w 10 calls -bMatrix setup : 0.000u 0.000s 0.000w 10 calls -bMatrix pseudoinverse : 0.000u 0.000s 0.000w 10 calls -New vector : 0.000u 0.000s 0.000w 10 calls -HF: Form C : 0.033u 0.000s 0.000w 10 calls - --------------------------------------------------------------------------------------- -V: Grid : 0.117u 0.000s 0.017w 1 calls -DFH: sparsity prep : 0.100u 0.000s 0.015w 1 calls -DFH: initialize() : 0.350u 0.017s 0.057w 1 calls -| DFH: AO Construction : 0.017u 0.000s 0.001w 1 calls -| DFH: AO-Met. Contraction : 0.000u 0.000s 0.000w 1 calls -HF: Form core H : 0.033u 0.000s 0.004w 1 calls -HF: Form S/X : 0.000u 0.000s 0.000w 1 calls -HF: Guess : 1.117u 0.017s 0.169w 1 calls -| SAD Guess : 1.067u 0.017s 0.160w 1 calls -HF: Form G : 1.883u 0.000s 0.281w 11 calls -| RV: Form V : 1.800u 0.000s 0.270w 11 calls -| | Properties : 0.099p 6028 calls -| | Functional : 0.863p 6028 calls -| | V_xc : 0.107p 6028 calls -| JK: D : 0.000u 0.000s 0.000w 11 calls -| JK: USO2AO : 0.017u 0.000s 0.000w 11 calls -| JK: JK : 0.000u 0.000s 0.001w 11 calls -| | DFH: compute_JK() : 0.000u 0.000s 0.001w 11 calls -| | | DFH: Grabbing AOs : 0.000u 0.000s 0.000w 11 calls -| | | DFH: compute_J : 0.000u 0.000s 0.000w 11 calls -| | | DFH: compute_K : 0.000u 0.000s 0.000w 11 calls -| JK: AO2USO : 0.000u 0.000s 0.000w 11 calls -HF: Form F : 0.000u 0.000s 0.000w 11 calls -HF: Form D : 0.000u 0.000s 0.000w 11 calls -HF: DIIS : 0.033u 0.000s 0.006w 10 calls -| DIISManager::add_entry : 0.017u 0.000s 0.001w 10 calls -| DIISManager::extrapolate : 0.000u 0.000s 0.001w 10 calls -| | bMatrix setup : 0.000u 0.000s 0.000w 10 calls -| | bMatrix pseudoinverse : 0.000u 0.000s 0.000w 10 calls -| | New vector : 0.000u 0.000s 0.000w 10 calls -HF: Form C : 0.033u 0.000s 0.000w 10 calls - -************************************************************************************** diff --git a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step5/DispsInit/13/input.dat b/Example/1_H2O/psi4/CMA_0A/manual_submission/Step5/DispsInit/13/input.dat deleted file mode 100644 index 8b302b84..00000000 --- a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step5/DispsInit/13/input.dat +++ /dev/null @@ -1,24 +0,0 @@ -# o-Benzyne preliminary computations - -memory 14 gb - -molecule { - 0 1 - units bohr - H -0.0000000000 -1.4167936339 0.9969121510 - O 0.0000000000 0.0000000000 -0.1274806819 - H 0.0000000000 1.4167936339 0.9969121510 -} - -set { - basis 6-31g* - reference rhf - e_convergence 10 - d_convergence 10 - r_convergence 8 - maxiter 300 - freeze_core True -} - -e, wfn = energy('b3lyp', return_wfn = True) -psi4.print_out('Giraffe The Energy is %.12f \n'%(e)) diff --git a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step5/DispsInit/13/output.dat b/Example/1_H2O/psi4/CMA_0A/manual_submission/Step5/DispsInit/13/output.dat deleted file mode 100644 index 266cb3a1..00000000 --- a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step5/DispsInit/13/output.dat +++ /dev/null @@ -1,326 +0,0 @@ - - ----------------------------------------------------------------------- - Psi4: An Open-Source Ab Initio Electronic Structure Package - Psi4 1.4a2.dev629 - - Git: Rev {master} 2938fc2 dirty - - - D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, - M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, - A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, - R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, - J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, - B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, - K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, - F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, - J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 - - Additional Code Authors - E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, - J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, - P. Verma, and M. H. Lechner - - Previous Authors, Complete List of Code Contributors, - and Citations for Specific Modules - https://github.com/psi4/psi4/blob/master/codemeta.json - https://github.com/psi4/psi4/graphs/contributors - http://psicode.org/psi4manual/master/introduction.html#citing-psifour - - ----------------------------------------------------------------------- - - - Psi4 started on: Saturday, 22 October 2022 01:52AM - - Process ID: 3273 - Host: n089 - PSIDATADIR: /opt/psi/4/master/share/psi4 - Memory: 500.0 MiB - Threads: 4 - - ==> Input File <== - --------------------------------------------------------------------------- -# o-Benzyne preliminary computations - -memory 14 gb - -molecule { - 0 1 - units bohr - H -0.0000000000 -1.4167936339 0.9969121510 - O 0.0000000000 0.0000000000 -0.1274806819 - H 0.0000000000 1.4167936339 0.9969121510 -} - -set { - basis 6-31g* - reference rhf - e_convergence 10 - d_convergence 10 - r_convergence 8 - maxiter 300 - freeze_core True -} - -e, wfn = energy('b3lyp', return_wfn = True) -psi4.print_out('Giraffe The Energy is %.12f \n'%(e)) --------------------------------------------------------------------------- - - Memory set to 13.039 GiB by Python driver. - -Scratch directory: /tmp/794765.13.gen6.q/ - -*** tstart() called on n089 -*** at Sat Oct 22 01:52:37 2022 - - => Loading Basis Set <= - - Name: 6-31G* - Role: ORBITAL - Keyword: BASIS - atoms 1, 3 entry H line 44 file /opt/psi/4/master/share/psi4/basis/6-31gs.gbs - atoms 2 entry O line 145 file /opt/psi/4/master/share/psi4/basis/6-31gs.gbs - - - --------------------------------------------------------- - SCF - by Justin Turney, Rob Parrish, Andy Simmonett - and Daniel G. A. Smith - RKS Reference - 4 Threads, 13351 MiB Core - --------------------------------------------------------- - - ==> Geometry <== - - Molecular point group: c2v - Full point group: C2v - - Geometry (in Bohr), charge = 0, multiplicity = 1: - - Center X Y Z Mass - ------------ ----------------- ----------------- ----------------- ----------------- - H 0.000000000000 -1.416793633900 0.998556551480 1.007825032230 - O 0.000000000000 0.000000000000 -0.125836281420 15.994914619570 - H -0.000000000000 1.416793633900 0.998556551480 1.007825032230 - - Running in c2v symmetry. - - Rotational constants: A = 26.60041 B = 14.87873 C = 9.54167 [cm^-1] - Rotational constants: A = 797460.28383 B = 446053.14263 C = 286052.13113 [MHz] - Nuclear repulsion = 9.198815327269104 - - Charge = 0 - Multiplicity = 1 - Electrons = 10 - Nalpha = 5 - Nbeta = 5 - - ==> Algorithm <== - - SCF Algorithm Type is DF. - DIIS enabled. - MOM disabled. - Fractional occupation disabled. - Guess Type is SAD. - Energy threshold = 1.00e-10 - Density threshold = 1.00e-10 - Integral threshold = 0.00e+00 - - ==> Primary Basis <== - - Basis Set: 6-31G* - Blend: 6-31G* - Number of shells: 10 - Number of basis function: 19 - Number of Cartesian functions: 19 - Spherical Harmonics?: false - Max angular momentum: 2 - - ==> DFT Potential <== - - => Composite Functional: B3LYP <= - - B3LYP Hyb-GGA Exchange-Correlation Functional - - P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) - - Deriv = 1 - GGA = TRUE - Meta = FALSE - - Exchange Hybrid = TRUE - MP2 Hybrid = FALSE - - => Exchange Functionals <= - - 0.0800 Slater exchange - 0.7200 Becke 88 - - => Exact (HF) Exchange <= - - 0.2000 HF - - => Correlation Functionals <= - - 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) - 0.8100 Lee, Yang & Parr - - => Molecular Quadrature <= - - Radial Scheme = TREUTLER - Pruning Scheme = NONE - Nuclear Scheme = TREUTLER - - BS radius alpha = 1 - Pruning alpha = 1 - Radial Points = 75 - Spherical Points = 302 - Total Points = 65914 - Total Blocks = 550 - Max Points = 254 - Max Functions = 19 - Weights Tolerance = 1.00E-15 - - => Loading Basis Set <= - - Name: (6-31G* AUX) - Role: JKFIT - Keyword: DF_BASIS_SCF - atoms 1, 3 entry H line 51 file /opt/psi/4/master/share/psi4/basis/cc-pvdz-jkfit.gbs - atoms 2 entry O line 221 file /opt/psi/4/master/share/psi4/basis/cc-pvdz-jkfit.gbs - - ==> Integral Setup <== - - DFHelper Memory: AOs need 0.001 GiB; user supplied 9.743 GiB. Using in-core AOs. - - ==> MemDFJK: Density-Fitted J/K Matrices <== - - J tasked: Yes - K tasked: Yes - wK tasked: No - OpenMP threads: 4 - Memory [MiB]: 9976 - Algorithm: Core - Schwarz Cutoff: 1E-12 - Mask sparsity (%): 0.0000 - Fitting Condition: 1E-10 - - => Auxiliary Basis Set <= - - Basis Set: (6-31G* AUX) - Blend: CC-PVDZ-JKFIT - Number of shells: 42 - Number of basis function: 131 - Number of Cartesian functions: 131 - Spherical Harmonics?: false - Max angular momentum: 3 - - Cached 100.0% of DFT collocation blocks in 0.036 [GiB]. - - Minimum eigenvalue in the overlap matrix is 2.1479232913E-02. - Reciprocal condition number of the overlap matrix is 5.0248152128E-03. - Using symmetric orthogonalization. - - ==> Pre-Iterations <== - - SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). - - ------------------------- - Irrep Nso Nmo - ------------------------- - A1 10 10 - A2 1 1 - B1 3 3 - B2 5 5 - ------------------------- - Total 19 19 - ------------------------- - - ==> Iterations <== - - Total Energy Delta E RMS |[F,P]| - - @DF-RKS iter SAD: -76.11687824934009 -7.61169e+01 0.00000e+00 - @DF-RKS iter 1: -76.26216523815678 -1.45287e-01 5.44444e-02 DIIS - @DF-RKS iter 2: -76.11333981101698 1.48825e-01 7.68822e-02 DIIS - @DF-RKS iter 3: -76.40864018821661 -2.95300e-01 8.17281e-04 DIIS - @DF-RKS iter 4: -76.40868289888124 -4.27107e-05 2.20628e-04 DIIS - @DF-RKS iter 5: -76.40868511699807 -2.21812e-06 4.10200e-05 DIIS - @DF-RKS iter 6: -76.40868520049243 -8.34944e-08 1.33014e-06 DIIS - @DF-RKS iter 7: -76.40868520059591 -1.03483e-10 6.03974e-08 DIIS - @DF-RKS iter 8: -76.40868520059628 -3.69482e-13 7.88181e-09 DIIS - @DF-RKS iter 9: -76.40868520059622 5.68434e-14 4.45504e-10 DIIS - @DF-RKS iter 10: -76.40868520059618 4.26326e-14 1.05900e-11 DIIS - Energy and wave function converged. - - - ==> Post-Iterations <== - - Orbital Energies [Eh] - --------------------- - - Doubly Occupied: - - 1A1 -19.136441 2A1 -1.003435 1B2 -0.520591 - 3A1 -0.374082 1B1 -0.292216 - - Virtual: - - 4A1 0.065672 2B2 0.152134 3B2 0.775620 - 5A1 0.872621 2B1 0.890560 6A1 0.898335 - 4B2 1.068241 7A1 1.197191 8A1 1.725057 - 1A2 1.744357 3B1 1.777523 9A1 2.294507 - 5B2 2.596064 10A1 3.556842 - - Final Occupation by Irrep: - A1 A2 B1 B2 - DOCC [ 3, 0, 1, 1 ] - - @DF-RKS Final Energy: -76.40868520059618 - - => Energetics <= - - Nuclear Repulsion Energy = 9.1988153272691040 - One-Electron Energy = -123.1314979977233008 - Two-Electron Energy = 45.0878908895092820 - DFT Exchange-Correlation Energy = -7.5638934196512668 - Empirical Dispersion Energy = 0.0000000000000000 - VV10 Nonlocal Energy = 0.0000000000000000 - Total Energy = -76.4086852005961816 - -Computation Completed - - -Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] - -Properties computed using the SCF density matrix - - Nuclear Dipole Moment: [e a0] - X: 0.0000 Y: 0.0000 Z: 0.9904 - - Electronic Dipole Moment: [e a0] - X: 0.0000 Y: 0.0000 Z: -0.1644 - - Dipole Moment: [e a0] - X: 0.0000 Y: 0.0000 Z: 0.8260 Total: 0.8260 - - Dipole Moment: [D] - X: 0.0000 Y: 0.0000 Z: 2.0996 Total: 2.0996 - - -*** tstop() called on n089 at Sat Oct 22 01:52:38 2022 -Module time: - user time = 2.97 seconds = 0.05 minutes - system time = 0.04 seconds = 0.00 minutes - total time = 1 seconds = 0.02 minutes -Total time: - user time = 2.97 seconds = 0.05 minutes - system time = 0.04 seconds = 0.00 minutes - total time = 1 seconds = 0.02 minutes -Giraffe The Energy is -76.408685200596 - - Psi4 stopped on: Saturday, 22 October 2022 01:52AM - Psi4 wall time for execution: 0:00:00.80 - -*** Psi4 exiting successfully. Buy a developer a beer! diff --git a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step5/DispsInit/13/timer.dat b/Example/1_H2O/psi4/CMA_0A/manual_submission/Step5/DispsInit/13/timer.dat deleted file mode 100644 index da09e2ec..00000000 --- a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step5/DispsInit/13/timer.dat +++ /dev/null @@ -1,76 +0,0 @@ - -Host: n089 - -Timers On : Sat Oct 22 01:52:36 2022 -Timers Off: Sat Oct 22 01:52:38 2022 - -Wall Time: 1.93 seconds - - Time (seconds) -Module User System Wall Calls -V: Grid : 0.117u 0.000s 0.018w 1 calls -DFH: sparsity prep : 0.100u 0.000s 0.015w 1 calls -DFH: initialize() : 0.350u 0.017s 0.057w 1 calls -DFH: AO Construction : 0.000u 0.000s 0.001w 1 calls -DFH: AO-Met. Contraction : 0.000u 0.000s 0.000w 1 calls -HF: Form core H : 0.017u 0.000s 0.004w 1 calls -HF: Form S/X : 0.000u 0.000s 0.000w 1 calls -HF: Guess : 1.133u 0.000s 0.169w 1 calls -SAD Guess : 1.067u 0.000s 0.160w 1 calls -HF: Form G : 1.900u 0.000s 0.284w 11 calls -RV: Form V : 1.800u 0.000s 0.272w 11 calls -Properties : 0.098p 6050 calls -Functional : 0.875p 6050 calls -V_xc : 0.106p 6050 calls -JK: D : 0.000u 0.000s 0.000w 11 calls -JK: USO2AO : 0.017u 0.000s 0.000w 11 calls -JK: JK : 0.000u 0.000s 0.001w 11 calls -DFH: compute_JK() : 0.000u 0.000s 0.001w 11 calls -DFH: Grabbing AOs : 0.000u 0.000s 0.000w 11 calls -DFH: compute_J : 0.000u 0.000s 0.000w 11 calls -DFH: compute_K : 0.000u 0.000s 0.000w 11 calls -JK: AO2USO : 0.000u 0.000s 0.000w 11 calls -HF: Form F : 0.000u 0.000s 0.000w 11 calls -HF: Form D : 0.000u 0.000s 0.000w 11 calls -HF: DIIS : 0.000u 0.000s 0.006w 10 calls -DIISManager::add_entry : 0.000u 0.000s 0.002w 10 calls -DIISManager::extrapolate : 0.000u 0.000s 0.001w 10 calls -bMatrix setup : 0.000u 0.000s 0.000w 10 calls -bMatrix pseudoinverse : 0.000u 0.000s 0.000w 10 calls -New vector : 0.000u 0.000s 0.000w 10 calls -HF: Form C : 0.017u 0.000s 0.000w 10 calls - --------------------------------------------------------------------------------------- -V: Grid : 0.117u 0.000s 0.018w 1 calls -DFH: sparsity prep : 0.100u 0.000s 0.015w 1 calls -DFH: initialize() : 0.350u 0.017s 0.057w 1 calls -| DFH: AO Construction : 0.000u 0.000s 0.001w 1 calls -| DFH: AO-Met. Contraction : 0.000u 0.000s 0.000w 1 calls -HF: Form core H : 0.017u 0.000s 0.004w 1 calls -HF: Form S/X : 0.000u 0.000s 0.000w 1 calls -HF: Guess : 1.133u 0.000s 0.169w 1 calls -| SAD Guess : 1.067u 0.000s 0.160w 1 calls -HF: Form G : 1.900u 0.000s 0.284w 11 calls -| RV: Form V : 1.800u 0.000s 0.272w 11 calls -| | Properties : 0.098p 6050 calls -| | Functional : 0.875p 6050 calls -| | V_xc : 0.106p 6050 calls -| JK: D : 0.000u 0.000s 0.000w 11 calls -| JK: USO2AO : 0.017u 0.000s 0.000w 11 calls -| JK: JK : 0.000u 0.000s 0.001w 11 calls -| | DFH: compute_JK() : 0.000u 0.000s 0.001w 11 calls -| | | DFH: Grabbing AOs : 0.000u 0.000s 0.000w 11 calls -| | | DFH: compute_J : 0.000u 0.000s 0.000w 11 calls -| | | DFH: compute_K : 0.000u 0.000s 0.000w 11 calls -| JK: AO2USO : 0.000u 0.000s 0.000w 11 calls -HF: Form F : 0.000u 0.000s 0.000w 11 calls -HF: Form D : 0.000u 0.000s 0.000w 11 calls -HF: DIIS : 0.000u 0.000s 0.006w 10 calls -| DIISManager::add_entry : 0.000u 0.000s 0.002w 10 calls -| DIISManager::extrapolate : 0.000u 0.000s 0.001w 10 calls -| | bMatrix setup : 0.000u 0.000s 0.000w 10 calls -| | bMatrix pseudoinverse : 0.000u 0.000s 0.000w 10 calls -| | New vector : 0.000u 0.000s 0.000w 10 calls -HF: Form C : 0.017u 0.000s 0.000w 10 calls - -************************************************************************************** diff --git a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step5/DispsInit/2/input.dat b/Example/1_H2O/psi4/CMA_0A/manual_submission/Step5/DispsInit/2/input.dat deleted file mode 100644 index 49b19717..00000000 --- a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step5/DispsInit/2/input.dat +++ /dev/null @@ -1,24 +0,0 @@ -# o-Benzyne preliminary computations - -memory 14 gb - -molecule { - 0 1 - units bohr - H 0.0000000000 -1.4236157650 0.9933244979 - O 0.0000000000 -0.0000000000 -0.1203053757 - H 0.0000000000 1.4236157650 0.9933244979 -} - -set { - basis 6-31g* - reference rhf - e_convergence 10 - d_convergence 10 - r_convergence 8 - maxiter 300 - freeze_core True -} - -e, wfn = energy('b3lyp', return_wfn = True) -psi4.print_out('Giraffe The Energy is %.12f \n'%(e)) diff --git a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step5/DispsInit/2/output.dat b/Example/1_H2O/psi4/CMA_0A/manual_submission/Step5/DispsInit/2/output.dat deleted file mode 100644 index 5ea04665..00000000 --- a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step5/DispsInit/2/output.dat +++ /dev/null @@ -1,326 +0,0 @@ - - ----------------------------------------------------------------------- - Psi4: An Open-Source Ab Initio Electronic Structure Package - Psi4 1.4a2.dev629 - - Git: Rev {master} 2938fc2 dirty - - - D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, - M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, - A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, - R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, - J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, - B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, - K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, - F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, - J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 - - Additional Code Authors - E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, - J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, - P. Verma, and M. H. Lechner - - Previous Authors, Complete List of Code Contributors, - and Citations for Specific Modules - https://github.com/psi4/psi4/blob/master/codemeta.json - https://github.com/psi4/psi4/graphs/contributors - http://psicode.org/psi4manual/master/introduction.html#citing-psifour - - ----------------------------------------------------------------------- - - - Psi4 started on: Saturday, 22 October 2022 01:50AM - - Process ID: 3084 - Host: n089 - PSIDATADIR: /opt/psi/4/master/share/psi4 - Memory: 500.0 MiB - Threads: 4 - - ==> Input File <== - --------------------------------------------------------------------------- -# o-Benzyne preliminary computations - -memory 14 gb - -molecule { - 0 1 - units bohr - H 0.0000000000 -1.4236157650 0.9933244979 - O 0.0000000000 -0.0000000000 -0.1203053757 - H 0.0000000000 1.4236157650 0.9933244979 -} - -set { - basis 6-31g* - reference rhf - e_convergence 10 - d_convergence 10 - r_convergence 8 - maxiter 300 - freeze_core True -} - -e, wfn = energy('b3lyp', return_wfn = True) -psi4.print_out('Giraffe The Energy is %.12f \n'%(e)) --------------------------------------------------------------------------- - - Memory set to 13.039 GiB by Python driver. - -Scratch directory: /tmp/794765.2.gen6.q/ - -*** tstart() called on n089 -*** at Sat Oct 22 01:50:55 2022 - - => Loading Basis Set <= - - Name: 6-31G* - Role: ORBITAL - Keyword: BASIS - atoms 1, 3 entry H line 44 file /opt/psi/4/master/share/psi4/basis/6-31gs.gbs - atoms 2 entry O line 145 file /opt/psi/4/master/share/psi4/basis/6-31gs.gbs - - - --------------------------------------------------------- - SCF - by Justin Turney, Rob Parrish, Andy Simmonett - and Daniel G. A. Smith - RKS Reference - 4 Threads, 13351 MiB Core - --------------------------------------------------------- - - ==> Geometry <== - - Molecular point group: c2v - Full point group: C2v - - Geometry (in Bohr), charge = 0, multiplicity = 1: - - Center X Y Z Mass - ------------ ----------------- ----------------- ----------------- ----------------- - H 0.000000000000 -1.423615765000 0.988998127406 1.007825032230 - O 0.000000000000 0.000000000000 -0.124631746194 15.994914619570 - H -0.000000000000 1.423615765000 0.988998127406 1.007825032230 - - Running in c2v symmetry. - - Rotational constants: A = 27.11707 B = 14.73647 C = 9.54782 [cm^-1] - Rotational constants: A = 812949.28827 B = 441788.30965 C = 286236.33538 [MHz] - Nuclear repulsion = 9.203498796733534 - - Charge = 0 - Multiplicity = 1 - Electrons = 10 - Nalpha = 5 - Nbeta = 5 - - ==> Algorithm <== - - SCF Algorithm Type is DF. - DIIS enabled. - MOM disabled. - Fractional occupation disabled. - Guess Type is SAD. - Energy threshold = 1.00e-10 - Density threshold = 1.00e-10 - Integral threshold = 0.00e+00 - - ==> Primary Basis <== - - Basis Set: 6-31G* - Blend: 6-31G* - Number of shells: 10 - Number of basis function: 19 - Number of Cartesian functions: 19 - Spherical Harmonics?: false - Max angular momentum: 2 - - ==> DFT Potential <== - - => Composite Functional: B3LYP <= - - B3LYP Hyb-GGA Exchange-Correlation Functional - - P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) - - Deriv = 1 - GGA = TRUE - Meta = FALSE - - Exchange Hybrid = TRUE - MP2 Hybrid = FALSE - - => Exchange Functionals <= - - 0.0800 Slater exchange - 0.7200 Becke 88 - - => Exact (HF) Exchange <= - - 0.2000 HF - - => Correlation Functionals <= - - 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) - 0.8100 Lee, Yang & Parr - - => Molecular Quadrature <= - - Radial Scheme = TREUTLER - Pruning Scheme = NONE - Nuclear Scheme = TREUTLER - - BS radius alpha = 1 - Pruning alpha = 1 - Radial Points = 75 - Spherical Points = 302 - Total Points = 65910 - Total Blocks = 548 - Max Points = 255 - Max Functions = 19 - Weights Tolerance = 1.00E-15 - - => Loading Basis Set <= - - Name: (6-31G* AUX) - Role: JKFIT - Keyword: DF_BASIS_SCF - atoms 1, 3 entry H line 51 file /opt/psi/4/master/share/psi4/basis/cc-pvdz-jkfit.gbs - atoms 2 entry O line 221 file /opt/psi/4/master/share/psi4/basis/cc-pvdz-jkfit.gbs - - ==> Integral Setup <== - - DFHelper Memory: AOs need 0.001 GiB; user supplied 9.743 GiB. Using in-core AOs. - - ==> MemDFJK: Density-Fitted J/K Matrices <== - - J tasked: Yes - K tasked: Yes - wK tasked: No - OpenMP threads: 4 - Memory [MiB]: 9976 - Algorithm: Core - Schwarz Cutoff: 1E-12 - Mask sparsity (%): 0.0000 - Fitting Condition: 1E-10 - - => Auxiliary Basis Set <= - - Basis Set: (6-31G* AUX) - Blend: CC-PVDZ-JKFIT - Number of shells: 42 - Number of basis function: 131 - Number of Cartesian functions: 131 - Spherical Harmonics?: false - Max angular momentum: 3 - - Cached 100.0% of DFT collocation blocks in 0.036 [GiB]. - - Minimum eigenvalue in the overlap matrix is 2.1461102083E-02. - Reciprocal condition number of the overlap matrix is 5.0186153941E-03. - Using symmetric orthogonalization. - - ==> Pre-Iterations <== - - SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). - - ------------------------- - Irrep Nso Nmo - ------------------------- - A1 10 10 - A2 1 1 - B1 3 3 - B2 5 5 - ------------------------- - Total 19 19 - ------------------------- - - ==> Iterations <== - - Total Energy Delta E RMS |[F,P]| - - @DF-RKS iter SAD: -76.11696848080190 -7.61170e+01 0.00000e+00 - @DF-RKS iter 1: -76.26211669683099 -1.45148e-01 5.44756e-02 DIIS - @DF-RKS iter 2: -76.11427207491442 1.47845e-01 7.67995e-02 DIIS - @DF-RKS iter 3: -76.40863413590355 -2.94362e-01 8.19845e-04 DIIS - @DF-RKS iter 4: -76.40867682780876 -4.26919e-05 2.21162e-04 DIIS - @DF-RKS iter 5: -76.40867905965227 -2.23184e-06 4.08235e-05 DIIS - @DF-RKS iter 6: -76.40867914217736 -8.25251e-08 1.29465e-06 DIIS - @DF-RKS iter 7: -76.40867914227630 -9.89360e-11 5.84971e-08 DIIS - @DF-RKS iter 8: -76.40867914227661 -3.12639e-13 7.79551e-09 DIIS - @DF-RKS iter 9: -76.40867914227658 2.84217e-14 4.42742e-10 DIIS - @DF-RKS iter 10: -76.40867914227660 -1.42109e-14 1.04101e-11 DIIS - Energy and wave function converged. - - - ==> Post-Iterations <== - - Orbital Energies [Eh] - --------------------- - - Doubly Occupied: - - 1A1 -19.135904 2A1 -1.003005 1B2 -0.522253 - 3A1 -0.372474 1B1 -0.291995 - - Virtual: - - 4A1 0.066003 2B2 0.152563 3B2 0.779007 - 5A1 0.871728 2B1 0.890750 6A1 0.897003 - 4B2 1.069102 7A1 1.194401 8A1 1.727329 - 1A2 1.743570 3B1 1.778390 9A1 2.295423 - 5B2 2.598699 10A1 3.558685 - - Final Occupation by Irrep: - A1 A2 B1 B2 - DOCC [ 3, 0, 1, 1 ] - - @DF-RKS Final Energy: -76.40867914227660 - - => Energetics <= - - Nuclear Repulsion Energy = 9.2034987967335340 - One-Electron Energy = -123.1427532519711576 - Two-Electron Energy = 45.0950101145540430 - DFT Exchange-Correlation Energy = -7.5644348015930296 - Empirical Dispersion Energy = 0.0000000000000000 - VV10 Nonlocal Energy = 0.0000000000000000 - Total Energy = -76.4086791422766112 - -Computation Completed - - -Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] - -Properties computed using the SCF density matrix - - Nuclear Dipole Moment: [e a0] - X: 0.0000 Y: 0.0000 Z: 0.9809 - - Electronic Dipole Moment: [e a0] - X: 0.0000 Y: 0.0000 Z: -0.1598 - - Dipole Moment: [e a0] - X: 0.0000 Y: 0.0000 Z: 0.8211 Total: 0.8211 - - Dipole Moment: [D] - X: 0.0000 Y: 0.0000 Z: 2.0870 Total: 2.0870 - - -*** tstop() called on n089 at Sat Oct 22 01:50:56 2022 -Module time: - user time = 3.30 seconds = 0.06 minutes - system time = 0.04 seconds = 0.00 minutes - total time = 1 seconds = 0.02 minutes -Total time: - user time = 3.30 seconds = 0.06 minutes - system time = 0.04 seconds = 0.00 minutes - total time = 1 seconds = 0.02 minutes -Giraffe The Energy is -76.408679142277 - - Psi4 stopped on: Saturday, 22 October 2022 01:50AM - Psi4 wall time for execution: 0:00:01.26 - -*** Psi4 exiting successfully. Buy a developer a beer! diff --git a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step5/DispsInit/2/timer.dat b/Example/1_H2O/psi4/CMA_0A/manual_submission/Step5/DispsInit/2/timer.dat deleted file mode 100644 index 039c6ba4..00000000 --- a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step5/DispsInit/2/timer.dat +++ /dev/null @@ -1,76 +0,0 @@ - -Host: n089 - -Timers On : Sat Oct 22 01:50:53 2022 -Timers Off: Sat Oct 22 01:50:56 2022 - -Wall Time: 3.07 seconds - - Time (seconds) -Module User System Wall Calls -V: Grid : 0.117u 0.000s 0.019w 1 calls -DFH: sparsity prep : 0.367u 0.017s 0.164w 1 calls -DFH: initialize() : 0.250u 0.017s 0.084w 1 calls -DFH: AO Construction : 0.000u 0.000s 0.001w 1 calls -DFH: AO-Met. Contraction : 0.000u 0.000s 0.000w 1 calls -HF: Form core H : 0.050u 0.000s 0.010w 1 calls -HF: Form S/X : 0.000u 0.000s 0.000w 1 calls -HF: Guess : 1.150u 0.000s 0.174w 1 calls -SAD Guess : 1.083u 0.000s 0.164w 1 calls -HF: Form G : 2.217u 0.017s 0.334w 11 calls -RV: Form V : 2.150u 0.017s 0.323w 11 calls -Properties : 0.128p 6028 calls -Functional : 1.018p 6028 calls -V_xc : 0.133p 6028 calls -JK: D : 0.000u 0.000s 0.000w 11 calls -JK: USO2AO : 0.000u 0.000s 0.000w 11 calls -JK: JK : 0.000u 0.000s 0.001w 11 calls -DFH: compute_JK() : 0.000u 0.000s 0.001w 11 calls -DFH: Grabbing AOs : 0.000u 0.000s 0.000w 11 calls -DFH: compute_J : 0.000u 0.000s 0.000w 11 calls -DFH: compute_K : 0.000u 0.000s 0.000w 11 calls -JK: AO2USO : 0.000u 0.000s 0.000w 11 calls -HF: Form F : 0.000u 0.000s 0.000w 11 calls -HF: Form D : 0.000u 0.000s 0.000w 11 calls -HF: DIIS : 0.000u 0.000s 0.006w 10 calls -DIISManager::add_entry : 0.000u 0.000s 0.001w 10 calls -DIISManager::extrapolate : 0.000u 0.000s 0.001w 10 calls -bMatrix setup : 0.000u 0.000s 0.000w 10 calls -bMatrix pseudoinverse : 0.000u 0.000s 0.000w 10 calls -New vector : 0.000u 0.000s 0.000w 10 calls -HF: Form C : 0.000u 0.000s 0.000w 10 calls - --------------------------------------------------------------------------------------- -V: Grid : 0.117u 0.000s 0.019w 1 calls -DFH: sparsity prep : 0.367u 0.017s 0.164w 1 calls -DFH: initialize() : 0.250u 0.017s 0.084w 1 calls -| DFH: AO Construction : 0.000u 0.000s 0.001w 1 calls -| DFH: AO-Met. Contraction : 0.000u 0.000s 0.000w 1 calls -HF: Form core H : 0.050u 0.000s 0.010w 1 calls -HF: Form S/X : 0.000u 0.000s 0.000w 1 calls -HF: Guess : 1.150u 0.000s 0.174w 1 calls -| SAD Guess : 1.083u 0.000s 0.164w 1 calls -HF: Form G : 2.217u 0.017s 0.334w 11 calls -| RV: Form V : 2.150u 0.017s 0.323w 11 calls -| | Properties : 0.128p 6028 calls -| | Functional : 1.018p 6028 calls -| | V_xc : 0.133p 6028 calls -| JK: D : 0.000u 0.000s 0.000w 11 calls -| JK: USO2AO : 0.000u 0.000s 0.000w 11 calls -| JK: JK : 0.000u 0.000s 0.001w 11 calls -| | DFH: compute_JK() : 0.000u 0.000s 0.001w 11 calls -| | | DFH: Grabbing AOs : 0.000u 0.000s 0.000w 11 calls -| | | DFH: compute_J : 0.000u 0.000s 0.000w 11 calls -| | | DFH: compute_K : 0.000u 0.000s 0.000w 11 calls -| JK: AO2USO : 0.000u 0.000s 0.000w 11 calls -HF: Form F : 0.000u 0.000s 0.000w 11 calls -HF: Form D : 0.000u 0.000s 0.000w 11 calls -HF: DIIS : 0.000u 0.000s 0.006w 10 calls -| DIISManager::add_entry : 0.000u 0.000s 0.001w 10 calls -| DIISManager::extrapolate : 0.000u 0.000s 0.001w 10 calls -| | bMatrix setup : 0.000u 0.000s 0.000w 10 calls -| | bMatrix pseudoinverse : 0.000u 0.000s 0.000w 10 calls -| | New vector : 0.000u 0.000s 0.000w 10 calls -HF: Form C : 0.000u 0.000s 0.000w 10 calls - -************************************************************************************** diff --git a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step5/DispsInit/3/input.dat b/Example/1_H2O/psi4/CMA_0A/manual_submission/Step5/DispsInit/3/input.dat deleted file mode 100644 index 41816798..00000000 --- a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step5/DispsInit/3/input.dat +++ /dev/null @@ -1,24 +0,0 @@ -# o-Benzyne preliminary computations - -memory 14 gb - -molecule { - 0 1 - units bohr - H -0.0000000000 -1.4256007002 0.9985291424 - O 0.0000000000 0.0000000000 -0.1307146648 - H 0.0000000000 1.4256007002 0.9985291424 -} - -set { - basis 6-31g* - reference rhf - e_convergence 10 - d_convergence 10 - r_convergence 8 - maxiter 300 - freeze_core True -} - -e, wfn = energy('b3lyp', return_wfn = True) -psi4.print_out('Giraffe The Energy is %.12f \n'%(e)) diff --git a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step5/DispsInit/3/output.dat b/Example/1_H2O/psi4/CMA_0A/manual_submission/Step5/DispsInit/3/output.dat deleted file mode 100644 index 7b2ee09e..00000000 --- a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step5/DispsInit/3/output.dat +++ /dev/null @@ -1,326 +0,0 @@ - - ----------------------------------------------------------------------- - Psi4: An Open-Source Ab Initio Electronic Structure Package - Psi4 1.4a2.dev629 - - Git: Rev {master} 2938fc2 dirty - - - D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, - M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, - A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, - R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, - J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, - B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, - K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, - F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, - J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 - - Additional Code Authors - E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, - J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, - P. Verma, and M. H. Lechner - - Previous Authors, Complete List of Code Contributors, - and Citations for Specific Modules - https://github.com/psi4/psi4/blob/master/codemeta.json - https://github.com/psi4/psi4/graphs/contributors - http://psicode.org/psi4manual/master/introduction.html#citing-psifour - - ----------------------------------------------------------------------- - - - Psi4 started on: Saturday, 22 October 2022 01:51AM - - Process ID: 27132 - Host: n082 - PSIDATADIR: /opt/psi/4/master/share/psi4 - Memory: 500.0 MiB - Threads: 4 - - ==> Input File <== - --------------------------------------------------------------------------- -# o-Benzyne preliminary computations - -memory 14 gb - -molecule { - 0 1 - units bohr - H -0.0000000000 -1.4256007002 0.9985291424 - O 0.0000000000 0.0000000000 -0.1307146648 - H 0.0000000000 1.4256007002 0.9985291424 -} - -set { - basis 6-31g* - reference rhf - e_convergence 10 - d_convergence 10 - r_convergence 8 - maxiter 300 - freeze_core True -} - -e, wfn = energy('b3lyp', return_wfn = True) -psi4.print_out('Giraffe The Energy is %.12f \n'%(e)) --------------------------------------------------------------------------- - - Memory set to 13.039 GiB by Python driver. - -Scratch directory: /tmp/794765.3.gen6.q/ - -*** tstart() called on n082 -*** at Sat Oct 22 01:51:10 2022 - - => Loading Basis Set <= - - Name: 6-31G* - Role: ORBITAL - Keyword: BASIS - atoms 1, 3 entry H line 44 file /opt/psi/4/master/share/psi4/basis/6-31gs.gbs - atoms 2 entry O line 145 file /opt/psi/4/master/share/psi4/basis/6-31gs.gbs - - - --------------------------------------------------------- - SCF - by Justin Turney, Rob Parrish, Andy Simmonett - and Daniel G. A. Smith - RKS Reference - 4 Threads, 13351 MiB Core - --------------------------------------------------------- - - ==> Geometry <== - - Molecular point group: c2v - Full point group: C2v - - Geometry (in Bohr), charge = 0, multiplicity = 1: - - Center X Y Z Mass - ------------ ----------------- ----------------- ----------------- ----------------- - H 0.000000000000 -1.425600700200 1.002864629606 1.007825032230 - O 0.000000000000 0.000000000000 -0.126379177594 15.994914619570 - H -0.000000000000 1.425600700200 1.002864629606 1.007825032230 - - Running in c2v symmetry. - - Rotational constants: A = 26.37236 B = 14.69546 C = 9.43693 [cm^-1] - Rotational constants: A = 790623.58425 B = 440558.91817 C = 282911.97306 [MHz] - Nuclear repulsion = 9.148409253809625 - - Charge = 0 - Multiplicity = 1 - Electrons = 10 - Nalpha = 5 - Nbeta = 5 - - ==> Algorithm <== - - SCF Algorithm Type is DF. - DIIS enabled. - MOM disabled. - Fractional occupation disabled. - Guess Type is SAD. - Energy threshold = 1.00e-10 - Density threshold = 1.00e-10 - Integral threshold = 0.00e+00 - - ==> Primary Basis <== - - Basis Set: 6-31G* - Blend: 6-31G* - Number of shells: 10 - Number of basis function: 19 - Number of Cartesian functions: 19 - Spherical Harmonics?: false - Max angular momentum: 2 - - ==> DFT Potential <== - - => Composite Functional: B3LYP <= - - B3LYP Hyb-GGA Exchange-Correlation Functional - - P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) - - Deriv = 1 - GGA = TRUE - Meta = FALSE - - Exchange Hybrid = TRUE - MP2 Hybrid = FALSE - - => Exchange Functionals <= - - 0.0800 Slater exchange - 0.7200 Becke 88 - - => Exact (HF) Exchange <= - - 0.2000 HF - - => Correlation Functionals <= - - 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) - 0.8100 Lee, Yang & Parr - - => Molecular Quadrature <= - - Radial Scheme = TREUTLER - Pruning Scheme = NONE - Nuclear Scheme = TREUTLER - - BS radius alpha = 1 - Pruning alpha = 1 - Radial Points = 75 - Spherical Points = 302 - Total Points = 65918 - Total Blocks = 549 - Max Points = 254 - Max Functions = 19 - Weights Tolerance = 1.00E-15 - - => Loading Basis Set <= - - Name: (6-31G* AUX) - Role: JKFIT - Keyword: DF_BASIS_SCF - atoms 1, 3 entry H line 51 file /opt/psi/4/master/share/psi4/basis/cc-pvdz-jkfit.gbs - atoms 2 entry O line 221 file /opt/psi/4/master/share/psi4/basis/cc-pvdz-jkfit.gbs - - ==> Integral Setup <== - - DFHelper Memory: AOs need 0.001 GiB; user supplied 9.743 GiB. Using in-core AOs. - - ==> MemDFJK: Density-Fitted J/K Matrices <== - - J tasked: Yes - K tasked: Yes - wK tasked: No - OpenMP threads: 4 - Memory [MiB]: 9976 - Algorithm: Core - Schwarz Cutoff: 1E-12 - Mask sparsity (%): 0.0000 - Fitting Condition: 1E-10 - - => Auxiliary Basis Set <= - - Basis Set: (6-31G* AUX) - Blend: CC-PVDZ-JKFIT - Number of shells: 42 - Number of basis function: 131 - Number of Cartesian functions: 131 - Spherical Harmonics?: false - Max angular momentum: 3 - - Cached 100.0% of DFT collocation blocks in 0.036 [GiB]. - - Minimum eigenvalue in the overlap matrix is 2.1678111370E-02. - Reciprocal condition number of the overlap matrix is 5.0803052541E-03. - Using symmetric orthogonalization. - - ==> Pre-Iterations <== - - SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). - - ------------------------- - Irrep Nso Nmo - ------------------------- - A1 10 10 - A2 1 1 - B1 3 3 - B2 5 5 - ------------------------- - Total 19 19 - ------------------------- - - ==> Iterations <== - - Total Energy Delta E RMS |[F,P]| - - @DF-RKS iter SAD: -76.11233503332438 -7.61123e+01 0.00000e+00 - @DF-RKS iter 1: -76.26254769572841 -1.50213e-01 5.43313e-02 DIIS - @DF-RKS iter 2: -76.11042940487593 1.52118e-01 7.71508e-02 DIIS - @DF-RKS iter 3: -76.40882375697214 -2.98394e-01 8.37465e-04 DIIS - @DF-RKS iter 4: -76.40886875773761 -4.50008e-05 2.24742e-04 DIIS - @DF-RKS iter 5: -76.40887106108869 -2.30335e-06 4.19075e-05 DIIS - @DF-RKS iter 6: -76.40887114860243 -8.75137e-08 1.36729e-06 DIIS - @DF-RKS iter 7: -76.40887114871265 -1.10219e-10 6.32699e-08 DIIS - @DF-RKS iter 8: -76.40887114871300 -3.55271e-13 8.53946e-09 DIIS - @DF-RKS iter 9: -76.40887114871305 -4.26326e-14 4.71941e-10 DIIS - @DF-RKS iter 10: -76.40887114871298 7.10543e-14 1.14137e-11 DIIS - Energy and wave function converged. - - - ==> Post-Iterations <== - - Orbital Energies [Eh] - --------------------- - - Doubly Occupied: - - 1A1 -19.137298 2A1 -1.001017 1B2 -0.518792 - 3A1 -0.373506 1B1 -0.291792 - - Virtual: - - 4A1 0.064269 2B2 0.150290 3B2 0.773686 - 5A1 0.867964 2B1 0.890619 6A1 0.896642 - 4B2 1.066985 7A1 1.195986 8A1 1.726599 - 1A2 1.745441 3B1 1.778481 9A1 2.288172 - 5B2 2.587185 10A1 3.554361 - - Final Occupation by Irrep: - A1 A2 B1 B2 - DOCC [ 3, 0, 1, 1 ] - - @DF-RKS Final Energy: -76.40887114871298 - - => Energetics <= - - Nuclear Repulsion Energy = 9.1484092538096249 - One-Electron Energy = -123.0425049088758271 - Two-Electron Energy = 45.0451477471102919 - DFT Exchange-Correlation Energy = -7.5599232407570751 - Empirical Dispersion Energy = 0.0000000000000000 - VV10 Nonlocal Energy = 0.0000000000000000 - Total Energy = -76.4088711487129757 - -Computation Completed - - -Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] - -Properties computed using the SCF density matrix - - Nuclear Dipole Moment: [e a0] - X: 0.0000 Y: 0.0000 Z: 0.9947 - - Electronic Dipole Moment: [e a0] - X: 0.0000 Y: 0.0000 Z: -0.1686 - - Dipole Moment: [e a0] - X: 0.0000 Y: 0.0000 Z: 0.8261 Total: 0.8261 - - Dipole Moment: [D] - X: 0.0000 Y: 0.0000 Z: 2.0998 Total: 2.0998 - - -*** tstop() called on n082 at Sat Oct 22 01:51:11 2022 -Module time: - user time = 3.09 seconds = 0.05 minutes - system time = 0.05 seconds = 0.00 minutes - total time = 1 seconds = 0.02 minutes -Total time: - user time = 3.09 seconds = 0.05 minutes - system time = 0.05 seconds = 0.00 minutes - total time = 1 seconds = 0.02 minutes -Giraffe The Energy is -76.408871148713 - - Psi4 stopped on: Saturday, 22 October 2022 01:51AM - Psi4 wall time for execution: 0:00:01.24 - -*** Psi4 exiting successfully. Buy a developer a beer! diff --git a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step5/DispsInit/3/timer.dat b/Example/1_H2O/psi4/CMA_0A/manual_submission/Step5/DispsInit/3/timer.dat deleted file mode 100644 index 6ce23057..00000000 --- a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step5/DispsInit/3/timer.dat +++ /dev/null @@ -1,76 +0,0 @@ - -Host: n082 - -Timers On : Sat Oct 22 01:51:08 2022 -Timers Off: Sat Oct 22 01:51:11 2022 - -Wall Time: 3.22 seconds - - Time (seconds) -Module User System Wall Calls -V: Grid : 0.117u 0.000s 0.017w 1 calls -DFH: sparsity prep : 0.367u 0.000s 0.163w 1 calls -DFH: initialize() : 0.233u 0.033s 0.092w 1 calls -DFH: AO Construction : 0.017u 0.000s 0.001w 1 calls -DFH: AO-Met. Contraction : 0.000u 0.000s 0.000w 1 calls -HF: Form core H : 0.133u 0.000s 0.025w 1 calls -HF: Form S/X : 0.000u 0.000s 0.000w 1 calls -HF: Guess : 1.117u 0.000s 0.170w 1 calls -SAD Guess : 1.067u 0.000s 0.160w 1 calls -HF: Form G : 1.883u 0.017s 0.282w 11 calls -RV: Form V : 1.817u 0.017s 0.271w 11 calls -Properties : 0.099p 6039 calls -Functional : 0.867p 6039 calls -V_xc : 0.107p 6039 calls -JK: D : 0.000u 0.000s 0.000w 11 calls -JK: USO2AO : 0.000u 0.000s 0.000w 11 calls -JK: JK : 0.000u 0.000s 0.001w 11 calls -DFH: compute_JK() : 0.000u 0.000s 0.001w 11 calls -DFH: Grabbing AOs : 0.000u 0.000s 0.000w 11 calls -DFH: compute_J : 0.000u 0.000s 0.000w 11 calls -DFH: compute_K : 0.000u 0.000s 0.000w 11 calls -JK: AO2USO : 0.000u 0.000s 0.000w 11 calls -HF: Form F : 0.000u 0.000s 0.000w 11 calls -HF: Form D : 0.000u 0.000s 0.000w 11 calls -HF: DIIS : 0.033u 0.000s 0.006w 10 calls -DIISManager::add_entry : 0.000u 0.000s 0.001w 10 calls -DIISManager::extrapolate : 0.000u 0.000s 0.001w 10 calls -bMatrix setup : 0.000u 0.000s 0.000w 10 calls -bMatrix pseudoinverse : 0.000u 0.000s 0.000w 10 calls -New vector : 0.000u 0.000s 0.000w 10 calls -HF: Form C : 0.000u 0.000s 0.000w 10 calls - --------------------------------------------------------------------------------------- -V: Grid : 0.117u 0.000s 0.017w 1 calls -DFH: sparsity prep : 0.367u 0.000s 0.163w 1 calls -DFH: initialize() : 0.233u 0.033s 0.092w 1 calls -| DFH: AO Construction : 0.017u 0.000s 0.001w 1 calls -| DFH: AO-Met. Contraction : 0.000u 0.000s 0.000w 1 calls -HF: Form core H : 0.133u 0.000s 0.025w 1 calls -HF: Form S/X : 0.000u 0.000s 0.000w 1 calls -HF: Guess : 1.117u 0.000s 0.170w 1 calls -| SAD Guess : 1.067u 0.000s 0.160w 1 calls -HF: Form G : 1.883u 0.017s 0.282w 11 calls -| RV: Form V : 1.817u 0.017s 0.271w 11 calls -| | Properties : 0.099p 6039 calls -| | Functional : 0.867p 6039 calls -| | V_xc : 0.107p 6039 calls -| JK: D : 0.000u 0.000s 0.000w 11 calls -| JK: USO2AO : 0.000u 0.000s 0.000w 11 calls -| JK: JK : 0.000u 0.000s 0.001w 11 calls -| | DFH: compute_JK() : 0.000u 0.000s 0.001w 11 calls -| | | DFH: Grabbing AOs : 0.000u 0.000s 0.000w 11 calls -| | | DFH: compute_J : 0.000u 0.000s 0.000w 11 calls -| | | DFH: compute_K : 0.000u 0.000s 0.000w 11 calls -| JK: AO2USO : 0.000u 0.000s 0.000w 11 calls -HF: Form F : 0.000u 0.000s 0.000w 11 calls -HF: Form D : 0.000u 0.000s 0.000w 11 calls -HF: DIIS : 0.033u 0.000s 0.006w 10 calls -| DIISManager::add_entry : 0.000u 0.000s 0.001w 10 calls -| DIISManager::extrapolate : 0.000u 0.000s 0.001w 10 calls -| | bMatrix setup : 0.000u 0.000s 0.000w 10 calls -| | bMatrix pseudoinverse : 0.000u 0.000s 0.000w 10 calls -| | New vector : 0.000u 0.000s 0.000w 10 calls -HF: Form C : 0.000u 0.000s 0.000w 10 calls - -************************************************************************************** diff --git a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step5/DispsInit/4/input.dat b/Example/1_H2O/psi4/CMA_0A/manual_submission/Step5/DispsInit/4/input.dat deleted file mode 100644 index 01d8781d..00000000 --- a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step5/DispsInit/4/input.dat +++ /dev/null @@ -1,24 +0,0 @@ -# o-Benzyne preliminary computations - -memory 14 gb - -molecule { - 0 1 - units bohr - H -0.0000000000 -1.4261040319 0.9952752756 - O 0.0000000000 0.0049657429 -0.1202980255 - H 0.0000000000 1.4211382889 0.9913663699 -} - -set { - basis 6-31g* - reference rhf - e_convergence 10 - d_convergence 10 - r_convergence 8 - maxiter 300 - freeze_core True -} - -e, wfn = energy('b3lyp', return_wfn = True) -psi4.print_out('Giraffe The Energy is %.12f \n'%(e)) diff --git a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step5/DispsInit/4/output.dat b/Example/1_H2O/psi4/CMA_0A/manual_submission/Step5/DispsInit/4/output.dat deleted file mode 100644 index ac200237..00000000 --- a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step5/DispsInit/4/output.dat +++ /dev/null @@ -1,325 +0,0 @@ - - ----------------------------------------------------------------------- - Psi4: An Open-Source Ab Initio Electronic Structure Package - Psi4 1.4a2.dev629 - - Git: Rev {master} 2938fc2 dirty - - - D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, - M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, - A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, - R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, - J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, - B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, - K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, - F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, - J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 - - Additional Code Authors - E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, - J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, - P. Verma, and M. H. Lechner - - Previous Authors, Complete List of Code Contributors, - and Citations for Specific Modules - https://github.com/psi4/psi4/blob/master/codemeta.json - https://github.com/psi4/psi4/graphs/contributors - http://psicode.org/psi4manual/master/introduction.html#citing-psifour - - ----------------------------------------------------------------------- - - - Psi4 started on: Saturday, 22 October 2022 01:51AM - - Process ID: 3180 - Host: n089 - PSIDATADIR: /opt/psi/4/master/share/psi4 - Memory: 500.0 MiB - Threads: 4 - - ==> Input File <== - --------------------------------------------------------------------------- -# o-Benzyne preliminary computations - -memory 14 gb - -molecule { - 0 1 - units bohr - H -0.0000000000 -1.4261040319 0.9952752756 - O 0.0000000000 0.0049657429 -0.1202980255 - H 0.0000000000 1.4211382889 0.9913663699 -} - -set { - basis 6-31g* - reference rhf - e_convergence 10 - d_convergence 10 - r_convergence 8 - maxiter 300 - freeze_core True -} - -e, wfn = energy('b3lyp', return_wfn = True) -psi4.print_out('Giraffe The Energy is %.12f \n'%(e)) --------------------------------------------------------------------------- - - Memory set to 13.039 GiB by Python driver. - -Scratch directory: /tmp/794765.4.gen6.q/ - -*** tstart() called on n089 -*** at Sat Oct 22 01:51:22 2022 - - => Loading Basis Set <= - - Name: 6-31G* - Role: ORBITAL - Keyword: BASIS - atoms 1, 3 entry H line 44 file /opt/psi/4/master/share/psi4/basis/6-31gs.gbs - atoms 2 entry O line 145 file /opt/psi/4/master/share/psi4/basis/6-31gs.gbs - - - --------------------------------------------------------- - SCF - by Justin Turney, Rob Parrish, Andy Simmonett - and Daniel G. A. Smith - RKS Reference - 4 Threads, 13351 MiB Core - --------------------------------------------------------- - - ==> Geometry <== - - Molecular point group: cs - Full point group: Cs - - Geometry (in Bohr), charge = 0, multiplicity = 1: - - Center X Y Z Mass - ------------ ----------------- ----------------- ----------------- ----------------- - H 1.430236164063 -0.990942788807 0.000000000000 1.007825032230 - O -0.000833610737 0.124630512293 0.000000000000 15.994914619570 - H -1.417006156737 -0.987033883107 0.000000000000 1.007825032230 - - Running in cs symmetry. - - Rotational constants: A = 27.12025 B = 14.73519 C = 9.54767 [cm^-1] - Rotational constants: A = 813044.72497 B = 441749.96307 C = 286232.06701 [MHz] - Nuclear repulsion = 9.203632476188968 - - Charge = 0 - Multiplicity = 1 - Electrons = 10 - Nalpha = 5 - Nbeta = 5 - - ==> Algorithm <== - - SCF Algorithm Type is DF. - DIIS enabled. - MOM disabled. - Fractional occupation disabled. - Guess Type is SAD. - Energy threshold = 1.00e-10 - Density threshold = 1.00e-10 - Integral threshold = 0.00e+00 - - ==> Primary Basis <== - - Basis Set: 6-31G* - Blend: 6-31G* - Number of shells: 10 - Number of basis function: 19 - Number of Cartesian functions: 19 - Spherical Harmonics?: false - Max angular momentum: 2 - - ==> DFT Potential <== - - => Composite Functional: B3LYP <= - - B3LYP Hyb-GGA Exchange-Correlation Functional - - P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) - - Deriv = 1 - GGA = TRUE - Meta = FALSE - - Exchange Hybrid = TRUE - MP2 Hybrid = FALSE - - => Exchange Functionals <= - - 0.0800 Slater exchange - 0.7200 Becke 88 - - => Exact (HF) Exchange <= - - 0.2000 HF - - => Correlation Functionals <= - - 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) - 0.8100 Lee, Yang & Parr - - => Molecular Quadrature <= - - Radial Scheme = TREUTLER - Pruning Scheme = NONE - Nuclear Scheme = TREUTLER - - BS radius alpha = 1 - Pruning alpha = 1 - Radial Points = 75 - Spherical Points = 302 - Total Points = 65914 - Total Blocks = 554 - Max Points = 256 - Max Functions = 19 - Weights Tolerance = 1.00E-15 - - => Loading Basis Set <= - - Name: (6-31G* AUX) - Role: JKFIT - Keyword: DF_BASIS_SCF - atoms 1, 3 entry H line 51 file /opt/psi/4/master/share/psi4/basis/cc-pvdz-jkfit.gbs - atoms 2 entry O line 221 file /opt/psi/4/master/share/psi4/basis/cc-pvdz-jkfit.gbs - - ==> Integral Setup <== - - DFHelper Memory: AOs need 0.001 GiB; user supplied 9.743 GiB. Using in-core AOs. - - ==> MemDFJK: Density-Fitted J/K Matrices <== - - J tasked: Yes - K tasked: Yes - wK tasked: No - OpenMP threads: 4 - Memory [MiB]: 9976 - Algorithm: Core - Schwarz Cutoff: 1E-12 - Mask sparsity (%): 0.0000 - Fitting Condition: 1E-10 - - => Auxiliary Basis Set <= - - Basis Set: (6-31G* AUX) - Blend: CC-PVDZ-JKFIT - Number of shells: 42 - Number of basis function: 131 - Number of Cartesian functions: 131 - Spherical Harmonics?: false - Max angular momentum: 3 - - Cached 100.0% of DFT collocation blocks in 0.036 [GiB]. - - Minimum eigenvalue in the overlap matrix is 2.2251854684E-02. - Reciprocal condition number of the overlap matrix is 4.7547262528E-03. - Using symmetric orthogonalization. - - ==> Pre-Iterations <== - - SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). - - ------------------------- - Irrep Nso Nmo - ------------------------- - A' 15 15 - A" 4 4 - ------------------------- - Total 19 19 - ------------------------- - - ==> Iterations <== - - Total Energy Delta E RMS |[F,P]| - - @DF-RKS iter SAD: -76.11695217269794 -7.61170e+01 0.00000e+00 - @DF-RKS iter 1: -76.26207376957753 -1.45122e-01 4.07735e-02 DIIS - @DF-RKS iter 2: -76.11420371470273 1.47870e-01 5.74832e-02 DIIS - @DF-RKS iter 3: -76.40860556987319 -2.94402e-01 6.13696e-04 DIIS - @DF-RKS iter 4: -76.40864828410857 -4.27142e-05 1.65575e-04 DIIS - @DF-RKS iter 5: -76.40865051763188 -2.23352e-06 3.05598e-05 DIIS - @DF-RKS iter 6: -76.40865060018641 -8.25545e-08 9.76429e-07 DIIS - @DF-RKS iter 7: -76.40865060028636 -9.99592e-11 6.55143e-08 DIIS - @DF-RKS iter 8: -76.40865060028693 -5.68434e-13 1.96436e-08 DIIS - @DF-RKS iter 9: -76.40865060028696 -2.84217e-14 2.21063e-09 DIIS - @DF-RKS iter 10: -76.40865060028690 5.68434e-14 1.04528e-10 DIIS - @DF-RKS iter 11: -76.40865060028700 -9.94760e-14 4.60498e-12 DIIS - Energy and wave function converged. - - - ==> Post-Iterations <== - - Orbital Energies [Eh] - --------------------- - - Doubly Occupied: - - 1Ap -19.135902 2Ap -1.003018 3Ap -0.522252 - 4Ap -0.372474 1App -0.291997 - - Virtual: - - 5Ap 0.065983 6Ap 0.152574 7Ap 0.778921 - 8Ap 0.871829 2App 0.890750 9Ap 0.897011 - 10Ap 1.069128 11Ap 1.194410 12Ap 1.727327 - 3App 1.743565 4App 1.778393 13Ap 2.295318 - 14Ap 2.598823 15Ap 3.558695 - - Final Occupation by Irrep: - Ap App - DOCC [ 4, 1 ] - - @DF-RKS Final Energy: -76.40865060028700 - - => Energetics <= - - Nuclear Repulsion Energy = 9.2036324761889681 - One-Electron Energy = -123.1429332108567820 - Two-Electron Energy = 45.0950956364937880 - DFT Exchange-Correlation Energy = -7.5644455021129744 - Empirical Dispersion Energy = 0.0000000000000000 - VV10 Nonlocal Energy = 0.0000000000000000 - Total Energy = -76.4086506002870038 - -Computation Completed - - -Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] - -Properties computed using the SCF density matrix - - Nuclear Dipole Moment: [e a0] - X: 0.0066 Y: -0.9809 Z: 0.0000 - - Electronic Dipole Moment: [e a0] - X: -0.0039 Y: 0.1598 Z: 0.0000 - - Dipole Moment: [e a0] - X: 0.0027 Y: -0.8211 Z: 0.0000 Total: 0.8211 - - Dipole Moment: [D] - X: 0.0068 Y: -2.0870 Z: 0.0000 Total: 2.0870 - - -*** tstop() called on n089 at Sat Oct 22 01:51:23 2022 -Module time: - user time = 3.03 seconds = 0.05 minutes - system time = 0.04 seconds = 0.00 minutes - total time = 1 seconds = 0.02 minutes -Total time: - user time = 3.03 seconds = 0.05 minutes - system time = 0.04 seconds = 0.00 minutes - total time = 1 seconds = 0.02 minutes -Giraffe The Energy is -76.408650600287 - - Psi4 stopped on: Saturday, 22 October 2022 01:51AM - Psi4 wall time for execution: 0:00:00.82 - -*** Psi4 exiting successfully. Buy a developer a beer! diff --git a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step5/DispsInit/4/timer.dat b/Example/1_H2O/psi4/CMA_0A/manual_submission/Step5/DispsInit/4/timer.dat deleted file mode 100644 index 2cc23f89..00000000 --- a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step5/DispsInit/4/timer.dat +++ /dev/null @@ -1,76 +0,0 @@ - -Host: n089 - -Timers On : Sat Oct 22 01:51:21 2022 -Timers Off: Sat Oct 22 01:51:23 2022 - -Wall Time: 1.90 seconds - - Time (seconds) -Module User System Wall Calls -V: Grid : 0.117u 0.017s 0.017w 1 calls -DFH: sparsity prep : 0.100u 0.000s 0.015w 1 calls -DFH: initialize() : 0.367u 0.017s 0.056w 1 calls -DFH: AO Construction : 0.017u 0.000s 0.001w 1 calls -DFH: AO-Met. Contraction : 0.000u 0.000s 0.000w 1 calls -HF: Form core H : 0.017u 0.000s 0.004w 1 calls -HF: Form S/X : 0.000u 0.000s 0.000w 1 calls -HF: Guess : 1.133u 0.017s 0.169w 1 calls -SAD Guess : 1.067u 0.017s 0.160w 1 calls -HF: Form G : 2.050u 0.000s 0.311w 12 calls -RV: Form V : 2.000u 0.000s 0.300w 12 calls -Properties : 0.107p 6648 calls -Functional : 0.964p 6648 calls -V_xc : 0.116p 6648 calls -JK: D : 0.000u 0.000s 0.000w 12 calls -JK: USO2AO : 0.000u 0.000s 0.000w 12 calls -JK: JK : 0.000u 0.000s 0.001w 12 calls -DFH: compute_JK() : 0.000u 0.000s 0.001w 12 calls -DFH: Grabbing AOs : 0.000u 0.000s 0.000w 12 calls -DFH: compute_J : 0.000u 0.000s 0.000w 12 calls -DFH: compute_K : 0.000u 0.000s 0.000w 12 calls -JK: AO2USO : 0.000u 0.000s 0.000w 12 calls -HF: Form F : 0.000u 0.000s 0.000w 12 calls -HF: Form D : 0.000u 0.000s 0.000w 12 calls -HF: DIIS : 0.050u 0.000s 0.006w 11 calls -DIISManager::add_entry : 0.000u 0.000s 0.001w 11 calls -DIISManager::extrapolate : 0.000u 0.000s 0.001w 11 calls -bMatrix setup : 0.000u 0.000s 0.000w 11 calls -bMatrix pseudoinverse : 0.000u 0.000s 0.000w 11 calls -New vector : 0.000u 0.000s 0.000w 11 calls -HF: Form C : 0.017u 0.000s 0.001w 11 calls - --------------------------------------------------------------------------------------- -V: Grid : 0.117u 0.017s 0.017w 1 calls -DFH: sparsity prep : 0.100u 0.000s 0.015w 1 calls -DFH: initialize() : 0.367u 0.017s 0.056w 1 calls -| DFH: AO Construction : 0.017u 0.000s 0.001w 1 calls -| DFH: AO-Met. Contraction : 0.000u 0.000s 0.000w 1 calls -HF: Form core H : 0.017u 0.000s 0.004w 1 calls -HF: Form S/X : 0.000u 0.000s 0.000w 1 calls -HF: Guess : 1.133u 0.017s 0.169w 1 calls -| SAD Guess : 1.067u 0.017s 0.160w 1 calls -HF: Form G : 2.050u 0.000s 0.311w 12 calls -| RV: Form V : 2.000u 0.000s 0.300w 12 calls -| | Properties : 0.107p 6648 calls -| | Functional : 0.964p 6648 calls -| | V_xc : 0.116p 6648 calls -| JK: D : 0.000u 0.000s 0.000w 12 calls -| JK: USO2AO : 0.000u 0.000s 0.000w 12 calls -| JK: JK : 0.000u 0.000s 0.001w 12 calls -| | DFH: compute_JK() : 0.000u 0.000s 0.001w 12 calls -| | | DFH: Grabbing AOs : 0.000u 0.000s 0.000w 12 calls -| | | DFH: compute_J : 0.000u 0.000s 0.000w 12 calls -| | | DFH: compute_K : 0.000u 0.000s 0.000w 12 calls -| JK: AO2USO : 0.000u 0.000s 0.000w 12 calls -HF: Form F : 0.000u 0.000s 0.000w 12 calls -HF: Form D : 0.000u 0.000s 0.000w 12 calls -HF: DIIS : 0.050u 0.000s 0.006w 11 calls -| DIISManager::add_entry : 0.000u 0.000s 0.001w 11 calls -| DIISManager::extrapolate : 0.000u 0.000s 0.001w 11 calls -| | bMatrix setup : 0.000u 0.000s 0.000w 11 calls -| | bMatrix pseudoinverse : 0.000u 0.000s 0.000w 11 calls -| | New vector : 0.000u 0.000s 0.000w 11 calls -HF: Form C : 0.017u 0.000s 0.001w 11 calls - -************************************************************************************** diff --git a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step5/DispsInit/5/input.dat b/Example/1_H2O/psi4/CMA_0A/manual_submission/Step5/DispsInit/5/input.dat deleted file mode 100644 index 425df4af..00000000 --- a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step5/DispsInit/5/input.dat +++ /dev/null @@ -1,24 +0,0 @@ -# o-Benzyne preliminary computations - -memory 14 gb - -molecule { - 0 1 - units bohr - H 0.0000000000 -1.4231165867 0.9965658223 - O 0.0000000000 -0.0049789132 -0.1307072976 - H 0.0000000000 1.4280954999 1.0004850952 -} - -set { - basis 6-31g* - reference rhf - e_convergence 10 - d_convergence 10 - r_convergence 8 - maxiter 300 - freeze_core True -} - -e, wfn = energy('b3lyp', return_wfn = True) -psi4.print_out('Giraffe The Energy is %.12f \n'%(e)) diff --git a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step5/DispsInit/5/output.dat b/Example/1_H2O/psi4/CMA_0A/manual_submission/Step5/DispsInit/5/output.dat deleted file mode 100644 index f3adcd3c..00000000 --- a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step5/DispsInit/5/output.dat +++ /dev/null @@ -1,325 +0,0 @@ - - ----------------------------------------------------------------------- - Psi4: An Open-Source Ab Initio Electronic Structure Package - Psi4 1.4a2.dev629 - - Git: Rev {master} 2938fc2 dirty - - - D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, - M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, - A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, - R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, - J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, - B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, - K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, - F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, - J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 - - Additional Code Authors - E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, - J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, - P. Verma, and M. H. Lechner - - Previous Authors, Complete List of Code Contributors, - and Citations for Specific Modules - https://github.com/psi4/psi4/blob/master/codemeta.json - https://github.com/psi4/psi4/graphs/contributors - http://psicode.org/psi4manual/master/introduction.html#citing-psifour - - ----------------------------------------------------------------------- - - - Psi4 started on: Saturday, 22 October 2022 01:51AM - - Process ID: 27228 - Host: n082 - PSIDATADIR: /opt/psi/4/master/share/psi4 - Memory: 500.0 MiB - Threads: 4 - - ==> Input File <== - --------------------------------------------------------------------------- -# o-Benzyne preliminary computations - -memory 14 gb - -molecule { - 0 1 - units bohr - H 0.0000000000 -1.4231165867 0.9965658223 - O 0.0000000000 -0.0049789132 -0.1307072976 - H 0.0000000000 1.4280954999 1.0004850952 -} - -set { - basis 6-31g* - reference rhf - e_convergence 10 - d_convergence 10 - r_convergence 8 - maxiter 300 - freeze_core True -} - -e, wfn = energy('b3lyp', return_wfn = True) -psi4.print_out('Giraffe The Energy is %.12f \n'%(e)) --------------------------------------------------------------------------- - - Memory set to 13.039 GiB by Python driver. - -Scratch directory: /tmp/794765.5.gen6.q/ - -*** tstart() called on n082 -*** at Sat Oct 22 01:51:37 2022 - - => Loading Basis Set <= - - Name: 6-31G* - Role: ORBITAL - Keyword: BASIS - atoms 1, 3 entry H line 44 file /opt/psi/4/master/share/psi4/basis/6-31gs.gbs - atoms 2 entry O line 145 file /opt/psi/4/master/share/psi4/basis/6-31gs.gbs - - - --------------------------------------------------------- - SCF - by Justin Turney, Rob Parrish, Andy Simmonett - and Daniel G. A. Smith - RKS Reference - 4 Threads, 13351 MiB Core - --------------------------------------------------------- - - ==> Geometry <== - - Molecular point group: cs - Full point group: Cs - - Geometry (in Bohr), charge = 0, multiplicity = 1: - - Center X Y Z Mass - ------------ ----------------- ----------------- ----------------- ----------------- - H 1.418973495160 -1.000895179060 0.000000000000 1.007825032230 - O 0.000835821660 0.126377940840 0.000000000000 15.994914619570 - H -1.432238591440 -1.004814451960 0.000000000000 1.007825032230 - - Running in cs symmetry. - - Rotational constants: A = 26.37553 B = 14.69415 C = 9.43679 [cm^-1] - Rotational constants: A = 790718.41235 B = 440519.41280 C = 282907.82137 [MHz] - Nuclear repulsion = 9.148540745930601 - - Charge = 0 - Multiplicity = 1 - Electrons = 10 - Nalpha = 5 - Nbeta = 5 - - ==> Algorithm <== - - SCF Algorithm Type is DF. - DIIS enabled. - MOM disabled. - Fractional occupation disabled. - Guess Type is SAD. - Energy threshold = 1.00e-10 - Density threshold = 1.00e-10 - Integral threshold = 0.00e+00 - - ==> Primary Basis <== - - Basis Set: 6-31G* - Blend: 6-31G* - Number of shells: 10 - Number of basis function: 19 - Number of Cartesian functions: 19 - Spherical Harmonics?: false - Max angular momentum: 2 - - ==> DFT Potential <== - - => Composite Functional: B3LYP <= - - B3LYP Hyb-GGA Exchange-Correlation Functional - - P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) - - Deriv = 1 - GGA = TRUE - Meta = FALSE - - Exchange Hybrid = TRUE - MP2 Hybrid = FALSE - - => Exchange Functionals <= - - 0.0800 Slater exchange - 0.7200 Becke 88 - - => Exact (HF) Exchange <= - - 0.2000 HF - - => Correlation Functionals <= - - 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) - 0.8100 Lee, Yang & Parr - - => Molecular Quadrature <= - - Radial Scheme = TREUTLER - Pruning Scheme = NONE - Nuclear Scheme = TREUTLER - - BS radius alpha = 1 - Pruning alpha = 1 - Radial Points = 75 - Spherical Points = 302 - Total Points = 65917 - Total Blocks = 554 - Max Points = 254 - Max Functions = 19 - Weights Tolerance = 1.00E-15 - - => Loading Basis Set <= - - Name: (6-31G* AUX) - Role: JKFIT - Keyword: DF_BASIS_SCF - atoms 1, 3 entry H line 51 file /opt/psi/4/master/share/psi4/basis/cc-pvdz-jkfit.gbs - atoms 2 entry O line 221 file /opt/psi/4/master/share/psi4/basis/cc-pvdz-jkfit.gbs - - ==> Integral Setup <== - - DFHelper Memory: AOs need 0.001 GiB; user supplied 9.743 GiB. Using in-core AOs. - - ==> MemDFJK: Density-Fitted J/K Matrices <== - - J tasked: Yes - K tasked: Yes - wK tasked: No - OpenMP threads: 4 - Memory [MiB]: 9976 - Algorithm: Core - Schwarz Cutoff: 1E-12 - Mask sparsity (%): 0.0000 - Fitting Condition: 1E-10 - - => Auxiliary Basis Set <= - - Basis Set: (6-31G* AUX) - Blend: CC-PVDZ-JKFIT - Number of shells: 42 - Number of basis function: 131 - Number of Cartesian functions: 131 - Spherical Harmonics?: false - Max angular momentum: 3 - - Cached 100.0% of DFT collocation blocks in 0.036 [GiB]. - - Minimum eigenvalue in the overlap matrix is 2.2467000923E-02. - Reciprocal condition number of the overlap matrix is 4.8122374229E-03. - Using symmetric orthogonalization. - - ==> Pre-Iterations <== - - SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). - - ------------------------- - Irrep Nso Nmo - ------------------------- - A' 15 15 - A" 4 4 - ------------------------- - Total 19 19 - ------------------------- - - ==> Iterations <== - - Total Energy Delta E RMS |[F,P]| - - @DF-RKS iter SAD: -76.11231991925276 -7.61123e+01 0.00000e+00 - @DF-RKS iter 1: -76.26250608622706 -1.50186e-01 4.06655e-02 DIIS - @DF-RKS iter 2: -76.11036199661760 1.52144e-01 5.77461e-02 DIIS - @DF-RKS iter 3: -76.40879635173771 -2.98434e-01 6.26890e-04 DIIS - @DF-RKS iter 4: -76.40884137669319 -4.50250e-05 1.68259e-04 DIIS - @DF-RKS iter 5: -76.40884368193821 -2.30525e-06 3.13716e-05 DIIS - @DF-RKS iter 6: -76.40884376948451 -8.75463e-08 1.03186e-06 DIIS - @DF-RKS iter 7: -76.40884376959602 -1.11513e-10 7.14625e-08 DIIS - @DF-RKS iter 8: -76.40884376959656 -5.40012e-13 2.14184e-08 DIIS - @DF-RKS iter 9: -76.40884376959661 -5.68434e-14 2.43086e-09 DIIS - @DF-RKS iter 10: -76.40884376959664 -2.84217e-14 1.11152e-10 DIIS - @DF-RKS iter 11: -76.40884376959661 2.84217e-14 5.02505e-12 DIIS - Energy and wave function converged. - - - ==> Post-Iterations <== - - Orbital Energies [Eh] - --------------------- - - Doubly Occupied: - - 1Ap -19.137296 2Ap -1.001029 3Ap -0.518791 - 4Ap -0.373506 1App -0.291794 - - Virtual: - - 5Ap 0.064249 6Ap 0.150301 7Ap 0.773605 - 8Ap 0.868065 2App 0.890619 9Ap 0.896646 - 10Ap 1.067010 11Ap 1.195994 12Ap 1.726597 - 3App 1.745436 4App 1.778484 13Ap 2.288067 - 14Ap 2.587309 15Ap 3.554371 - - Final Occupation by Irrep: - Ap App - DOCC [ 4, 1 ] - - @DF-RKS Final Energy: -76.40884376959661 - - => Energetics <= - - Nuclear Repulsion Energy = 9.1485407459306014 - One-Electron Energy = -123.0426830122389958 - Two-Electron Energy = 45.0452323226047753 - DFT Exchange-Correlation Energy = -7.5599338258930109 - Empirical Dispersion Energy = 0.0000000000000000 - VV10 Nonlocal Energy = 0.0000000000000000 - Total Energy = -76.4088437695966292 - -Computation Completed - - -Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] - -Properties computed using the SCF density matrix - - Nuclear Dipole Moment: [e a0] - X: -0.0066 Y: -0.9947 Z: 0.0000 - - Electronic Dipole Moment: [e a0] - X: 0.0040 Y: 0.1686 Z: 0.0000 - - Dipole Moment: [e a0] - X: -0.0026 Y: -0.8261 Z: 0.0000 Total: 0.8261 - - Dipole Moment: [D] - X: -0.0066 Y: -2.0997 Z: 0.0000 Total: 2.0998 - - -*** tstop() called on n082 at Sat Oct 22 01:51:38 2022 -Module time: - user time = 3.01 seconds = 0.05 minutes - system time = 0.05 seconds = 0.00 minutes - total time = 1 seconds = 0.02 minutes -Total time: - user time = 3.01 seconds = 0.05 minutes - system time = 0.05 seconds = 0.00 minutes - total time = 1 seconds = 0.02 minutes -Giraffe The Energy is -76.408843769597 - - Psi4 stopped on: Saturday, 22 October 2022 01:51AM - Psi4 wall time for execution: 0:00:00.81 - -*** Psi4 exiting successfully. Buy a developer a beer! diff --git a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step5/DispsInit/5/timer.dat b/Example/1_H2O/psi4/CMA_0A/manual_submission/Step5/DispsInit/5/timer.dat deleted file mode 100644 index 57702dbc..00000000 --- a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step5/DispsInit/5/timer.dat +++ /dev/null @@ -1,76 +0,0 @@ - -Host: n082 - -Timers On : Sat Oct 22 01:51:36 2022 -Timers Off: Sat Oct 22 01:51:38 2022 - -Wall Time: 1.83 seconds - - Time (seconds) -Module User System Wall Calls -V: Grid : 0.100u 0.017s 0.017w 1 calls -DFH: sparsity prep : 0.100u 0.000s 0.015w 1 calls -DFH: initialize() : 0.350u 0.017s 0.056w 1 calls -DFH: AO Construction : 0.000u 0.000s 0.001w 1 calls -DFH: AO-Met. Contraction : 0.000u 0.000s 0.000w 1 calls -HF: Form core H : 0.033u 0.000s 0.004w 1 calls -HF: Form S/X : 0.000u 0.000s 0.000w 1 calls -HF: Guess : 1.117u 0.017s 0.170w 1 calls -SAD Guess : 1.067u 0.000s 0.160w 1 calls -HF: Form G : 2.067u 0.017s 0.306w 12 calls -RV: Form V : 1.983u 0.017s 0.295w 12 calls -Properties : 0.107p 6648 calls -Functional : 0.946p 6648 calls -V_xc : 0.116p 6648 calls -JK: D : 0.000u 0.000s 0.000w 12 calls -JK: USO2AO : 0.017u 0.000s 0.000w 12 calls -JK: JK : 0.017u 0.000s 0.001w 12 calls -DFH: compute_JK() : 0.017u 0.000s 0.001w 12 calls -DFH: Grabbing AOs : 0.000u 0.000s 0.000w 12 calls -DFH: compute_J : 0.000u 0.000s 0.000w 12 calls -DFH: compute_K : 0.017u 0.000s 0.000w 12 calls -JK: AO2USO : 0.000u 0.000s 0.000w 12 calls -HF: Form F : 0.000u 0.000s 0.000w 12 calls -HF: Form D : 0.000u 0.000s 0.000w 12 calls -HF: DIIS : 0.033u 0.000s 0.006w 11 calls -DIISManager::add_entry : 0.017u 0.000s 0.001w 11 calls -DIISManager::extrapolate : 0.000u 0.000s 0.001w 11 calls -bMatrix setup : 0.000u 0.000s 0.000w 11 calls -bMatrix pseudoinverse : 0.000u 0.000s 0.000w 11 calls -New vector : 0.000u 0.000s 0.000w 11 calls -HF: Form C : 0.000u 0.000s 0.001w 11 calls - --------------------------------------------------------------------------------------- -V: Grid : 0.100u 0.017s 0.017w 1 calls -DFH: sparsity prep : 0.100u 0.000s 0.015w 1 calls -DFH: initialize() : 0.350u 0.017s 0.056w 1 calls -| DFH: AO Construction : 0.000u 0.000s 0.001w 1 calls -| DFH: AO-Met. Contraction : 0.000u 0.000s 0.000w 1 calls -HF: Form core H : 0.033u 0.000s 0.004w 1 calls -HF: Form S/X : 0.000u 0.000s 0.000w 1 calls -HF: Guess : 1.117u 0.017s 0.170w 1 calls -| SAD Guess : 1.067u 0.000s 0.160w 1 calls -HF: Form G : 2.067u 0.017s 0.306w 12 calls -| RV: Form V : 1.983u 0.017s 0.295w 12 calls -| | Properties : 0.107p 6648 calls -| | Functional : 0.946p 6648 calls -| | V_xc : 0.116p 6648 calls -| JK: D : 0.000u 0.000s 0.000w 12 calls -| JK: USO2AO : 0.017u 0.000s 0.000w 12 calls -| JK: JK : 0.017u 0.000s 0.001w 12 calls -| | DFH: compute_JK() : 0.017u 0.000s 0.001w 12 calls -| | | DFH: Grabbing AOs : 0.000u 0.000s 0.000w 12 calls -| | | DFH: compute_J : 0.000u 0.000s 0.000w 12 calls -| | | DFH: compute_K : 0.017u 0.000s 0.000w 12 calls -| JK: AO2USO : 0.000u 0.000s 0.000w 12 calls -HF: Form F : 0.000u 0.000s 0.000w 12 calls -HF: Form D : 0.000u 0.000s 0.000w 12 calls -HF: DIIS : 0.033u 0.000s 0.006w 11 calls -| DIISManager::add_entry : 0.017u 0.000s 0.001w 11 calls -| DIISManager::extrapolate : 0.000u 0.000s 0.001w 11 calls -| | bMatrix setup : 0.000u 0.000s 0.000w 11 calls -| | bMatrix pseudoinverse : 0.000u 0.000s 0.000w 11 calls -| | New vector : 0.000u 0.000s 0.000w 11 calls -HF: Form C : 0.000u 0.000s 0.001w 11 calls - -************************************************************************************** diff --git a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step5/DispsInit/6/input.dat b/Example/1_H2O/psi4/CMA_0A/manual_submission/Step5/DispsInit/6/input.dat deleted file mode 100644 index 84b860a1..00000000 --- a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step5/DispsInit/6/input.dat +++ /dev/null @@ -1,24 +0,0 @@ -# o-Benzyne preliminary computations - -memory 14 gb - -molecule { - 0 1 - units bohr - H 0.0000000000 -1.4314233748 0.9923195010 - O 0.0000000000 -0.0000000000 -0.1182953820 - H 0.0000000000 1.4314233748 0.9923195010 -} - -set { - basis 6-31g* - reference rhf - e_convergence 10 - d_convergence 10 - r_convergence 8 - maxiter 300 - freeze_core True -} - -e, wfn = energy('b3lyp', return_wfn = True) -psi4.print_out('Giraffe The Energy is %.12f \n'%(e)) diff --git a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step5/DispsInit/6/output.dat b/Example/1_H2O/psi4/CMA_0A/manual_submission/Step5/DispsInit/6/output.dat deleted file mode 100644 index fc47c0c1..00000000 --- a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step5/DispsInit/6/output.dat +++ /dev/null @@ -1,326 +0,0 @@ - - ----------------------------------------------------------------------- - Psi4: An Open-Source Ab Initio Electronic Structure Package - Psi4 1.4a2.dev629 - - Git: Rev {master} 2938fc2 dirty - - - D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, - M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, - A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, - R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, - J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, - B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, - K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, - F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, - J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 - - Additional Code Authors - E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, - J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, - P. Verma, and M. H. Lechner - - Previous Authors, Complete List of Code Contributors, - and Citations for Specific Modules - https://github.com/psi4/psi4/blob/master/codemeta.json - https://github.com/psi4/psi4/graphs/contributors - http://psicode.org/psi4manual/master/introduction.html#citing-psifour - - ----------------------------------------------------------------------- - - - Psi4 started on: Saturday, 22 October 2022 01:51AM - - Process ID: 21224 - Host: n091 - PSIDATADIR: /opt/psi/4/master/share/psi4 - Memory: 500.0 MiB - Threads: 4 - - ==> Input File <== - --------------------------------------------------------------------------- -# o-Benzyne preliminary computations - -memory 14 gb - -molecule { - 0 1 - units bohr - H 0.0000000000 -1.4314233748 0.9923195010 - O 0.0000000000 -0.0000000000 -0.1182953820 - H 0.0000000000 1.4314233748 0.9923195010 -} - -set { - basis 6-31g* - reference rhf - e_convergence 10 - d_convergence 10 - r_convergence 8 - maxiter 300 - freeze_core True -} - -e, wfn = energy('b3lyp', return_wfn = True) -psi4.print_out('Giraffe The Energy is %.12f \n'%(e)) --------------------------------------------------------------------------- - - Memory set to 13.039 GiB by Python driver. - -Scratch directory: /tmp/794765.6.gen6.q/ - -*** tstart() called on n091 -*** at Sat Oct 22 01:51:36 2022 - - => Loading Basis Set <= - - Name: 6-31G* - Role: ORBITAL - Keyword: BASIS - atoms 1, 3 entry H line 44 file /opt/psi/4/master/share/psi4/basis/6-31gs.gbs - atoms 2 entry O line 145 file /opt/psi/4/master/share/psi4/basis/6-31gs.gbs - - - --------------------------------------------------------- - SCF - by Justin Turney, Rob Parrish, Andy Simmonett - and Daniel G. A. Smith - RKS Reference - 4 Threads, 13351 MiB Core - --------------------------------------------------------- - - ==> Geometry <== - - Molecular point group: c2v - Full point group: C2v - - Geometry (in Bohr), charge = 0, multiplicity = 1: - - Center X Y Z Mass - ------------ ----------------- ----------------- ----------------- ----------------- - H 0.000000000000 -1.431423374800 0.986320559097 1.007825032230 - O 0.000000000000 0.000000000000 -0.124294323903 15.994914619570 - H -0.000000000000 1.431423374800 0.986320559097 1.007825032230 - - Running in c2v symmetry. - - Rotational constants: A = 27.26450 B = 14.57615 C = 9.49821 [cm^-1] - Rotational constants: A = 817369.11267 B = 436982.03951 C = 284749.30745 [MHz] - Nuclear repulsion = 9.180542864156005 - - Charge = 0 - Multiplicity = 1 - Electrons = 10 - Nalpha = 5 - Nbeta = 5 - - ==> Algorithm <== - - SCF Algorithm Type is DF. - DIIS enabled. - MOM disabled. - Fractional occupation disabled. - Guess Type is SAD. - Energy threshold = 1.00e-10 - Density threshold = 1.00e-10 - Integral threshold = 0.00e+00 - - ==> Primary Basis <== - - Basis Set: 6-31G* - Blend: 6-31G* - Number of shells: 10 - Number of basis function: 19 - Number of Cartesian functions: 19 - Spherical Harmonics?: false - Max angular momentum: 2 - - ==> DFT Potential <== - - => Composite Functional: B3LYP <= - - B3LYP Hyb-GGA Exchange-Correlation Functional - - P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) - - Deriv = 1 - GGA = TRUE - Meta = FALSE - - Exchange Hybrid = TRUE - MP2 Hybrid = FALSE - - => Exchange Functionals <= - - 0.0800 Slater exchange - 0.7200 Becke 88 - - => Exact (HF) Exchange <= - - 0.2000 HF - - => Correlation Functionals <= - - 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) - 0.8100 Lee, Yang & Parr - - => Molecular Quadrature <= - - Radial Scheme = TREUTLER - Pruning Scheme = NONE - Nuclear Scheme = TREUTLER - - BS radius alpha = 1 - Pruning alpha = 1 - Radial Points = 75 - Spherical Points = 302 - Total Points = 65914 - Total Blocks = 548 - Max Points = 253 - Max Functions = 19 - Weights Tolerance = 1.00E-15 - - => Loading Basis Set <= - - Name: (6-31G* AUX) - Role: JKFIT - Keyword: DF_BASIS_SCF - atoms 1, 3 entry H line 51 file /opt/psi/4/master/share/psi4/basis/cc-pvdz-jkfit.gbs - atoms 2 entry O line 221 file /opt/psi/4/master/share/psi4/basis/cc-pvdz-jkfit.gbs - - ==> Integral Setup <== - - DFHelper Memory: AOs need 0.001 GiB; user supplied 9.743 GiB. Using in-core AOs. - - ==> MemDFJK: Density-Fitted J/K Matrices <== - - J tasked: Yes - K tasked: Yes - wK tasked: No - OpenMP threads: 4 - Memory [MiB]: 9976 - Algorithm: Core - Schwarz Cutoff: 1E-12 - Mask sparsity (%): 0.0000 - Fitting Condition: 1E-10 - - => Auxiliary Basis Set <= - - Basis Set: (6-31G* AUX) - Blend: CC-PVDZ-JKFIT - Number of shells: 42 - Number of basis function: 131 - Number of Cartesian functions: 131 - Spherical Harmonics?: false - Max angular momentum: 3 - - Cached 100.0% of DFT collocation blocks in 0.036 [GiB]. - - Minimum eigenvalue in the overlap matrix is 2.1551764331E-02. - Reciprocal condition number of the overlap matrix is 5.0432981088E-03. - Using symmetric orthogonalization. - - ==> Pre-Iterations <== - - SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). - - ------------------------- - Irrep Nso Nmo - ------------------------- - A1 10 10 - A2 1 1 - B1 3 3 - B2 5 5 - ------------------------- - Total 19 19 - ------------------------- - - ==> Iterations <== - - Total Energy Delta E RMS |[F,P]| - - @DF-RKS iter SAD: -76.11476080476172 -7.61148e+01 0.00000e+00 - @DF-RKS iter 1: -76.26228878452667 -1.47528e-01 5.44341e-02 DIIS - @DF-RKS iter 2: -76.11330547588206 1.48983e-01 7.68912e-02 DIIS - @DF-RKS iter 3: -76.40872421770035 -2.95419e-01 8.31296e-04 DIIS - @DF-RKS iter 4: -76.40876804112590 -4.38234e-05 2.23470e-04 DIIS - @DF-RKS iter 5: -76.40877032216407 -2.28104e-06 4.11564e-05 DIIS - @DF-RKS iter 6: -76.40877040613229 -8.39682e-08 1.29439e-06 DIIS - @DF-RKS iter 7: -76.40877040623199 -9.97034e-11 5.89891e-08 DIIS - @DF-RKS iter 8: -76.40877040623236 -3.69482e-13 8.07773e-09 DIIS - @DF-RKS iter 9: -76.40877040623235 1.42109e-14 4.54419e-10 DIIS - @DF-RKS iter 10: -76.40877040623232 2.84217e-14 1.07224e-11 DIIS - Energy and wave function converged. - - - ==> Post-Iterations <== - - Orbital Energies [Eh] - --------------------- - - Doubly Occupied: - - 1A1 -19.136060 2A1 -1.001581 1B2 -0.522164 - 3A1 -0.371382 1B1 -0.291669 - - Virtual: - - 4A1 0.065455 2B2 0.151866 3B2 0.779737 - 5A1 0.868669 2B1 0.890877 6A1 0.895734 - 4B2 1.068917 7A1 1.192411 8A1 1.729239 - 1A2 1.743729 3B1 1.779301 9A1 2.292844 - 5B2 2.595413 10A1 3.558343 - - Final Occupation by Irrep: - A1 A2 B1 B2 - DOCC [ 3, 0, 1, 1 ] - - @DF-RKS Final Energy: -76.40877040623232 - - => Energetics <= - - Nuclear Repulsion Energy = 9.1805428641560045 - One-Electron Energy = -123.1037593790868812 - Two-Electron Energy = 45.0771579810627969 - DFT Exchange-Correlation Energy = -7.5627118723642486 - Empirical Dispersion Energy = 0.0000000000000000 - VV10 Nonlocal Energy = 0.0000000000000000 - Total Energy = -76.4087704062323212 - -Computation Completed - - -Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] - -Properties computed using the SCF density matrix - - Nuclear Dipole Moment: [e a0] - X: 0.0000 Y: 0.0000 Z: 0.9783 - - Electronic Dipole Moment: [e a0] - X: 0.0000 Y: 0.0000 Z: -0.1596 - - Dipole Moment: [e a0] - X: 0.0000 Y: 0.0000 Z: 0.8187 Total: 0.8187 - - Dipole Moment: [D] - X: 0.0000 Y: 0.0000 Z: 2.0808 Total: 2.0808 - - -*** tstop() called on n091 at Sat Oct 22 01:51:37 2022 -Module time: - user time = 3.29 seconds = 0.05 minutes - system time = 0.03 seconds = 0.00 minutes - total time = 1 seconds = 0.02 minutes -Total time: - user time = 3.29 seconds = 0.05 minutes - system time = 0.03 seconds = 0.00 minutes - total time = 1 seconds = 0.02 minutes -Giraffe The Energy is -76.408770406232 - - Psi4 stopped on: Saturday, 22 October 2022 01:51AM - Psi4 wall time for execution: 0:00:00.91 - -*** Psi4 exiting successfully. Buy a developer a beer! diff --git a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step5/DispsInit/6/timer.dat b/Example/1_H2O/psi4/CMA_0A/manual_submission/Step5/DispsInit/6/timer.dat deleted file mode 100644 index 69777dda..00000000 --- a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step5/DispsInit/6/timer.dat +++ /dev/null @@ -1,76 +0,0 @@ - -Host: n091 - -Timers On : Sat Oct 22 01:51:36 2022 -Timers Off: Sat Oct 22 01:51:37 2022 - -Wall Time: 1.75 seconds - - Time (seconds) -Module User System Wall Calls -V: Grid : 0.133u 0.000s 0.021w 1 calls -DFH: sparsity prep : 0.117u 0.000s 0.017w 1 calls -DFH: initialize() : 0.300u 0.000s 0.063w 1 calls -DFH: AO Construction : 0.000u 0.000s 0.001w 1 calls -DFH: AO-Met. Contraction : 0.000u 0.000s 0.000w 1 calls -HF: Form core H : 0.033u 0.000s 0.004w 1 calls -HF: Form S/X : 0.000u 0.000s 0.000w 1 calls -HF: Guess : 1.150u 0.017s 0.174w 1 calls -SAD Guess : 1.083u 0.017s 0.164w 1 calls -HF: Form G : 2.217u 0.000s 0.333w 11 calls -RV: Form V : 2.150u 0.000s 0.322w 11 calls -Properties : 0.127p 6028 calls -Functional : 1.014p 6028 calls -V_xc : 0.132p 6028 calls -JK: D : 0.000u 0.000s 0.000w 11 calls -JK: USO2AO : 0.000u 0.000s 0.000w 11 calls -JK: JK : 0.000u 0.000s 0.001w 11 calls -DFH: compute_JK() : 0.000u 0.000s 0.001w 11 calls -DFH: Grabbing AOs : 0.000u 0.000s 0.000w 11 calls -DFH: compute_J : 0.000u 0.000s 0.000w 11 calls -DFH: compute_K : 0.000u 0.000s 0.000w 11 calls -JK: AO2USO : 0.000u 0.000s 0.000w 11 calls -HF: Form F : 0.000u 0.000s 0.000w 11 calls -HF: Form D : 0.000u 0.000s 0.000w 11 calls -HF: DIIS : 0.033u 0.000s 0.006w 10 calls -DIISManager::add_entry : 0.017u 0.000s 0.001w 10 calls -DIISManager::extrapolate : 0.000u 0.000s 0.001w 10 calls -bMatrix setup : 0.000u 0.000s 0.000w 10 calls -bMatrix pseudoinverse : 0.000u 0.000s 0.000w 10 calls -New vector : 0.000u 0.000s 0.000w 10 calls -HF: Form C : 0.000u 0.000s 0.000w 10 calls - --------------------------------------------------------------------------------------- -V: Grid : 0.133u 0.000s 0.021w 1 calls -DFH: sparsity prep : 0.117u 0.000s 0.017w 1 calls -DFH: initialize() : 0.300u 0.000s 0.063w 1 calls -| DFH: AO Construction : 0.000u 0.000s 0.001w 1 calls -| DFH: AO-Met. Contraction : 0.000u 0.000s 0.000w 1 calls -HF: Form core H : 0.033u 0.000s 0.004w 1 calls -HF: Form S/X : 0.000u 0.000s 0.000w 1 calls -HF: Guess : 1.150u 0.017s 0.174w 1 calls -| SAD Guess : 1.083u 0.017s 0.164w 1 calls -HF: Form G : 2.217u 0.000s 0.333w 11 calls -| RV: Form V : 2.150u 0.000s 0.322w 11 calls -| | Properties : 0.127p 6028 calls -| | Functional : 1.014p 6028 calls -| | V_xc : 0.132p 6028 calls -| JK: D : 0.000u 0.000s 0.000w 11 calls -| JK: USO2AO : 0.000u 0.000s 0.000w 11 calls -| JK: JK : 0.000u 0.000s 0.001w 11 calls -| | DFH: compute_JK() : 0.000u 0.000s 0.001w 11 calls -| | | DFH: Grabbing AOs : 0.000u 0.000s 0.000w 11 calls -| | | DFH: compute_J : 0.000u 0.000s 0.000w 11 calls -| | | DFH: compute_K : 0.000u 0.000s 0.000w 11 calls -| JK: AO2USO : 0.000u 0.000s 0.000w 11 calls -HF: Form F : 0.000u 0.000s 0.000w 11 calls -HF: Form D : 0.000u 0.000s 0.000w 11 calls -HF: DIIS : 0.033u 0.000s 0.006w 10 calls -| DIISManager::add_entry : 0.017u 0.000s 0.001w 10 calls -| DIISManager::extrapolate : 0.000u 0.000s 0.001w 10 calls -| | bMatrix setup : 0.000u 0.000s 0.000w 10 calls -| | bMatrix pseudoinverse : 0.000u 0.000s 0.000w 10 calls -| | New vector : 0.000u 0.000s 0.000w 10 calls -HF: Form C : 0.000u 0.000s 0.000w 10 calls - -************************************************************************************** diff --git a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step5/DispsInit/7/input.dat b/Example/1_H2O/psi4/CMA_0A/manual_submission/Step5/DispsInit/7/input.dat deleted file mode 100644 index 16483a96..00000000 --- a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step5/DispsInit/7/input.dat +++ /dev/null @@ -1,24 +0,0 @@ -# o-Benzyne preliminary computations - -memory 14 gb - -molecule { - 0 1 - units bohr - H -0.0000000000 -1.4177461021 0.9995150687 - O 0.0000000000 0.0000000000 -0.1326865174 - H 0.0000000000 1.4177461021 0.9995150687 -} - -set { - basis 6-31g* - reference rhf - e_convergence 10 - d_convergence 10 - r_convergence 8 - maxiter 300 - freeze_core True -} - -e, wfn = energy('b3lyp', return_wfn = True) -psi4.print_out('Giraffe The Energy is %.12f \n'%(e)) diff --git a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step5/DispsInit/7/output.dat b/Example/1_H2O/psi4/CMA_0A/manual_submission/Step5/DispsInit/7/output.dat deleted file mode 100644 index 1125dc7d..00000000 --- a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step5/DispsInit/7/output.dat +++ /dev/null @@ -1,326 +0,0 @@ - - ----------------------------------------------------------------------- - Psi4: An Open-Source Ab Initio Electronic Structure Package - Psi4 1.4a2.dev629 - - Git: Rev {master} 2938fc2 dirty - - - D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, - M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, - A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, - R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, - J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, - B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, - K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, - F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, - J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 - - Additional Code Authors - E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, - J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, - P. Verma, and M. H. Lechner - - Previous Authors, Complete List of Code Contributors, - and Citations for Specific Modules - https://github.com/psi4/psi4/blob/master/codemeta.json - https://github.com/psi4/psi4/graphs/contributors - http://psicode.org/psi4manual/master/introduction.html#citing-psifour - - ----------------------------------------------------------------------- - - - Psi4 started on: Saturday, 22 October 2022 01:51AM - - Process ID: 27321 - Host: n082 - PSIDATADIR: /opt/psi/4/master/share/psi4 - Memory: 500.0 MiB - Threads: 4 - - ==> Input File <== - --------------------------------------------------------------------------- -# o-Benzyne preliminary computations - -memory 14 gb - -molecule { - 0 1 - units bohr - H -0.0000000000 -1.4177461021 0.9995150687 - O 0.0000000000 0.0000000000 -0.1326865174 - H 0.0000000000 1.4177461021 0.9995150687 -} - -set { - basis 6-31g* - reference rhf - e_convergence 10 - d_convergence 10 - r_convergence 8 - maxiter 300 - freeze_core True -} - -e, wfn = energy('b3lyp', return_wfn = True) -psi4.print_out('Giraffe The Energy is %.12f \n'%(e)) --------------------------------------------------------------------------- - - Memory set to 13.039 GiB by Python driver. - -Scratch directory: /tmp/794765.7.gen6.q/ - -*** tstart() called on n082 -*** at Sat Oct 22 01:51:52 2022 - - => Loading Basis Set <= - - Name: 6-31G* - Role: ORBITAL - Keyword: BASIS - atoms 1, 3 entry H line 44 file /opt/psi/4/master/share/psi4/basis/6-31gs.gbs - atoms 2 entry O line 145 file /opt/psi/4/master/share/psi4/basis/6-31gs.gbs - - - --------------------------------------------------------- - SCF - by Justin Turney, Rob Parrish, Andy Simmonett - and Daniel G. A. Smith - RKS Reference - 4 Threads, 13351 MiB Core - --------------------------------------------------------- - - ==> Geometry <== - - Molecular point group: c2v - Full point group: C2v - - Geometry (in Bohr), charge = 0, multiplicity = 1: - - Center X Y Z Mass - ------------ ----------------- ----------------- ----------------- ----------------- - H 0.000000000000 -1.417746102100 1.005491389055 1.007825032230 - O 0.000000000000 0.000000000000 -0.126710197045 15.994914619570 - H -0.000000000000 1.417746102100 1.005491389055 1.007825032230 - - Running in c2v symmetry. - - Rotational constants: A = 26.23475 B = 14.85875 C = 9.48606 [cm^-1] - Rotational constants: A = 786498.10830 B = 445454.01035 C = 284385.02696 [MHz] - Nuclear repulsion = 9.171232819072490 - - Charge = 0 - Multiplicity = 1 - Electrons = 10 - Nalpha = 5 - Nbeta = 5 - - ==> Algorithm <== - - SCF Algorithm Type is DF. - DIIS enabled. - MOM disabled. - Fractional occupation disabled. - Guess Type is SAD. - Energy threshold = 1.00e-10 - Density threshold = 1.00e-10 - Integral threshold = 0.00e+00 - - ==> Primary Basis <== - - Basis Set: 6-31G* - Blend: 6-31G* - Number of shells: 10 - Number of basis function: 19 - Number of Cartesian functions: 19 - Spherical Harmonics?: false - Max angular momentum: 2 - - ==> DFT Potential <== - - => Composite Functional: B3LYP <= - - B3LYP Hyb-GGA Exchange-Correlation Functional - - P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) - - Deriv = 1 - GGA = TRUE - Meta = FALSE - - Exchange Hybrid = TRUE - MP2 Hybrid = FALSE - - => Exchange Functionals <= - - 0.0800 Slater exchange - 0.7200 Becke 88 - - => Exact (HF) Exchange <= - - 0.2000 HF - - => Correlation Functionals <= - - 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) - 0.8100 Lee, Yang & Parr - - => Molecular Quadrature <= - - Radial Scheme = TREUTLER - Pruning Scheme = NONE - Nuclear Scheme = TREUTLER - - BS radius alpha = 1 - Pruning alpha = 1 - Radial Points = 75 - Spherical Points = 302 - Total Points = 65914 - Total Blocks = 550 - Max Points = 254 - Max Functions = 19 - Weights Tolerance = 1.00E-15 - - => Loading Basis Set <= - - Name: (6-31G* AUX) - Role: JKFIT - Keyword: DF_BASIS_SCF - atoms 1, 3 entry H line 51 file /opt/psi/4/master/share/psi4/basis/cc-pvdz-jkfit.gbs - atoms 2 entry O line 221 file /opt/psi/4/master/share/psi4/basis/cc-pvdz-jkfit.gbs - - ==> Integral Setup <== - - DFHelper Memory: AOs need 0.001 GiB; user supplied 9.743 GiB. Using in-core AOs. - - ==> MemDFJK: Density-Fitted J/K Matrices <== - - J tasked: Yes - K tasked: Yes - wK tasked: No - OpenMP threads: 4 - Memory [MiB]: 9976 - Algorithm: Core - Schwarz Cutoff: 1E-12 - Mask sparsity (%): 0.0000 - Fitting Condition: 1E-10 - - => Auxiliary Basis Set <= - - Basis Set: (6-31G* AUX) - Blend: CC-PVDZ-JKFIT - Number of shells: 42 - Number of basis function: 131 - Number of Cartesian functions: 131 - Spherical Harmonics?: false - Max angular momentum: 3 - - Cached 100.0% of DFT collocation blocks in 0.036 [GiB]. - - Minimum eigenvalue in the overlap matrix is 2.1588011263E-02. - Reciprocal condition number of the overlap matrix is 5.0557129724E-03. - Using symmetric orthogonalization. - - ==> Pre-Iterations <== - - SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). - - ------------------------- - Irrep Nso Nmo - ------------------------- - A1 10 10 - A2 1 1 - B1 3 3 - B2 5 5 - ------------------------- - Total 19 19 - ------------------------- - - ==> Iterations <== - - Total Energy Delta E RMS |[F,P]| - - @DF-RKS iter SAD: -76.11456888051327 -7.61146e+01 0.00000e+00 - @DF-RKS iter 1: -76.26238113246367 -1.47812e-01 5.43722e-02 DIIS - @DF-RKS iter 2: -76.11141480373776 1.50966e-01 7.70583e-02 DIIS - @DF-RKS iter 3: -76.40873537467242 -2.97321e-01 8.26128e-04 DIIS - @DF-RKS iter 4: -76.40877923626768 -4.38616e-05 2.22428e-04 DIIS - @DF-RKS iter 5: -76.40878149009906 -2.25383e-06 4.15550e-05 DIIS - @DF-RKS iter 6: -76.40878157605582 -8.59568e-08 1.36694e-06 DIIS - @DF-RKS iter 7: -76.40878157616510 -1.09281e-10 6.28466e-08 DIIS - @DF-RKS iter 8: -76.40878157616547 -3.69482e-13 8.24785e-09 DIIS - @DF-RKS iter 9: -76.40878157616547 0.00000e+00 4.59942e-10 DIIS - @DF-RKS iter 10: -76.40878157616547 0.00000e+00 1.10924e-11 DIIS - Energy and wave function converged. - - - ==> Post-Iterations <== - - Orbital Energies [Eh] - --------------------- - - Doubly Occupied: - - 1A1 -19.137138 2A1 -1.002437 1B2 -0.518858 - 3A1 -0.374599 1B1 -0.292114 - - Virtual: - - 4A1 0.064804 2B2 0.150995 3B2 0.772997 - 5A1 0.870814 2B1 0.890494 6A1 0.898006 - 4B2 1.067174 7A1 1.198021 8A1 1.724710 - 1A2 1.745291 3B1 1.777571 9A1 2.290964 - 5B2 2.590211 10A1 3.554677 - - Final Occupation by Irrep: - A1 A2 B1 B2 - DOCC [ 3, 0, 1, 1 ] - - @DF-RKS Final Energy: -76.40878157616547 - - => Energetics <= - - Nuclear Repulsion Energy = 9.1712328190724897 - One-Electron Energy = -123.0813130954868768 - Two-Electron Energy = 45.0629315021896204 - DFT Exchange-Correlation Energy = -7.5616328019406867 - Empirical Dispersion Energy = 0.0000000000000000 - VV10 Nonlocal Energy = 0.0000000000000000 - Total Energy = -76.4087815761654525 - -Computation Completed - - -Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] - -Properties computed using the SCF density matrix - - Nuclear Dipole Moment: [e a0] - X: 0.0000 Y: 0.0000 Z: 0.9973 - - Electronic Dipole Moment: [e a0] - X: 0.0000 Y: 0.0000 Z: -0.1688 - - Dipole Moment: [e a0] - X: 0.0000 Y: 0.0000 Z: 0.8285 Total: 0.8285 - - Dipole Moment: [D] - X: 0.0000 Y: 0.0000 Z: 2.1059 Total: 2.1059 - - -*** tstop() called on n082 at Sat Oct 22 01:51:53 2022 -Module time: - user time = 2.96 seconds = 0.05 minutes - system time = 0.04 seconds = 0.00 minutes - total time = 1 seconds = 0.02 minutes -Total time: - user time = 2.96 seconds = 0.05 minutes - system time = 0.04 seconds = 0.00 minutes - total time = 1 seconds = 0.02 minutes -Giraffe The Energy is -76.408781576165 - - Psi4 stopped on: Saturday, 22 October 2022 01:51AM - Psi4 wall time for execution: 0:00:00.85 - -*** Psi4 exiting successfully. Buy a developer a beer! diff --git a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step5/DispsInit/7/timer.dat b/Example/1_H2O/psi4/CMA_0A/manual_submission/Step5/DispsInit/7/timer.dat deleted file mode 100644 index e0604bea..00000000 --- a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step5/DispsInit/7/timer.dat +++ /dev/null @@ -1,76 +0,0 @@ - -Host: n082 - -Timers On : Sat Oct 22 01:51:51 2022 -Timers Off: Sat Oct 22 01:51:53 2022 - -Wall Time: 1.82 seconds - - Time (seconds) -Module User System Wall Calls -V: Grid : 0.117u 0.017s 0.017w 1 calls -DFH: sparsity prep : 0.100u 0.000s 0.015w 1 calls -DFH: initialize() : 0.350u 0.017s 0.056w 1 calls -DFH: AO Construction : 0.000u 0.000s 0.001w 1 calls -DFH: AO-Met. Contraction : 0.000u 0.000s 0.000w 1 calls -HF: Form core H : 0.017u 0.000s 0.004w 1 calls -HF: Form S/X : 0.000u 0.000s 0.000w 1 calls -HF: Guess : 1.117u 0.017s 0.170w 1 calls -SAD Guess : 1.050u 0.017s 0.160w 1 calls -HF: Form G : 1.883u 0.000s 0.281w 11 calls -RV: Form V : 1.783u 0.000s 0.270w 11 calls -Properties : 0.098p 6050 calls -Functional : 0.864p 6050 calls -V_xc : 0.107p 6050 calls -JK: D : 0.000u 0.000s 0.000w 11 calls -JK: USO2AO : 0.000u 0.000s 0.000w 11 calls -JK: JK : 0.000u 0.000s 0.001w 11 calls -DFH: compute_JK() : 0.000u 0.000s 0.001w 11 calls -DFH: Grabbing AOs : 0.000u 0.000s 0.000w 11 calls -DFH: compute_J : 0.000u 0.000s 0.000w 11 calls -DFH: compute_K : 0.000u 0.000s 0.000w 11 calls -JK: AO2USO : 0.000u 0.000s 0.000w 11 calls -HF: Form F : 0.000u 0.000s 0.000w 11 calls -HF: Form D : 0.000u 0.000s 0.000w 11 calls -HF: DIIS : 0.050u 0.000s 0.006w 10 calls -DIISManager::add_entry : 0.017u 0.000s 0.002w 10 calls -DIISManager::extrapolate : 0.000u 0.000s 0.001w 10 calls -bMatrix setup : 0.000u 0.000s 0.000w 10 calls -bMatrix pseudoinverse : 0.000u 0.000s 0.000w 10 calls -New vector : 0.000u 0.000s 0.000w 10 calls -HF: Form C : 0.000u 0.000s 0.000w 10 calls - --------------------------------------------------------------------------------------- -V: Grid : 0.117u 0.017s 0.017w 1 calls -DFH: sparsity prep : 0.100u 0.000s 0.015w 1 calls -DFH: initialize() : 0.350u 0.017s 0.056w 1 calls -| DFH: AO Construction : 0.000u 0.000s 0.001w 1 calls -| DFH: AO-Met. Contraction : 0.000u 0.000s 0.000w 1 calls -HF: Form core H : 0.017u 0.000s 0.004w 1 calls -HF: Form S/X : 0.000u 0.000s 0.000w 1 calls -HF: Guess : 1.117u 0.017s 0.170w 1 calls -| SAD Guess : 1.050u 0.017s 0.160w 1 calls -HF: Form G : 1.883u 0.000s 0.281w 11 calls -| RV: Form V : 1.783u 0.000s 0.270w 11 calls -| | Properties : 0.098p 6050 calls -| | Functional : 0.864p 6050 calls -| | V_xc : 0.107p 6050 calls -| JK: D : 0.000u 0.000s 0.000w 11 calls -| JK: USO2AO : 0.000u 0.000s 0.000w 11 calls -| JK: JK : 0.000u 0.000s 0.001w 11 calls -| | DFH: compute_JK() : 0.000u 0.000s 0.001w 11 calls -| | | DFH: Grabbing AOs : 0.000u 0.000s 0.000w 11 calls -| | | DFH: compute_J : 0.000u 0.000s 0.000w 11 calls -| | | DFH: compute_K : 0.000u 0.000s 0.000w 11 calls -| JK: AO2USO : 0.000u 0.000s 0.000w 11 calls -HF: Form F : 0.000u 0.000s 0.000w 11 calls -HF: Form D : 0.000u 0.000s 0.000w 11 calls -HF: DIIS : 0.050u 0.000s 0.006w 10 calls -| DIISManager::add_entry : 0.017u 0.000s 0.002w 10 calls -| DIISManager::extrapolate : 0.000u 0.000s 0.001w 10 calls -| | bMatrix setup : 0.000u 0.000s 0.000w 10 calls -| | bMatrix pseudoinverse : 0.000u 0.000s 0.000w 10 calls -| | New vector : 0.000u 0.000s 0.000w 10 calls -HF: Form C : 0.000u 0.000s 0.000w 10 calls - -************************************************************************************** diff --git a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step5/DispsInit/8/input.dat b/Example/1_H2O/psi4/CMA_0A/manual_submission/Step5/DispsInit/8/input.dat deleted file mode 100644 index ae97690e..00000000 --- a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step5/DispsInit/8/input.dat +++ /dev/null @@ -1,24 +0,0 @@ -# o-Benzyne preliminary computations - -memory 14 gb - -molecule { - 0 1 - units bohr - H -0.0000000000 -1.4271169322 0.9978774440 - O 0.0000000000 0.0049723254 -0.1254971809 - H 0.0000000000 1.4221446069 0.9939633569 -} - -set { - basis 6-31g* - reference rhf - e_convergence 10 - d_convergence 10 - r_convergence 8 - maxiter 300 - freeze_core True -} - -e, wfn = energy('b3lyp', return_wfn = True) -psi4.print_out('Giraffe The Energy is %.12f \n'%(e)) diff --git a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step5/DispsInit/8/output.dat b/Example/1_H2O/psi4/CMA_0A/manual_submission/Step5/DispsInit/8/output.dat deleted file mode 100644 index f72891c8..00000000 --- a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step5/DispsInit/8/output.dat +++ /dev/null @@ -1,325 +0,0 @@ - - ----------------------------------------------------------------------- - Psi4: An Open-Source Ab Initio Electronic Structure Package - Psi4 1.4a2.dev629 - - Git: Rev {master} 2938fc2 dirty - - - D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, - M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, - A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, - R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, - J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, - B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, - K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, - F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, - J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 - - Additional Code Authors - E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, - J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, - P. Verma, and M. H. Lechner - - Previous Authors, Complete List of Code Contributors, - and Citations for Specific Modules - https://github.com/psi4/psi4/blob/master/codemeta.json - https://github.com/psi4/psi4/graphs/contributors - http://psicode.org/psi4manual/master/introduction.html#citing-psifour - - ----------------------------------------------------------------------- - - - Psi4 started on: Saturday, 22 October 2022 01:51AM - - Process ID: 21315 - Host: n091 - PSIDATADIR: /opt/psi/4/master/share/psi4 - Memory: 500.0 MiB - Threads: 4 - - ==> Input File <== - --------------------------------------------------------------------------- -# o-Benzyne preliminary computations - -memory 14 gb - -molecule { - 0 1 - units bohr - H -0.0000000000 -1.4271169322 0.9978774440 - O 0.0000000000 0.0049723254 -0.1254971809 - H 0.0000000000 1.4221446069 0.9939633569 -} - -set { - basis 6-31g* - reference rhf - e_convergence 10 - d_convergence 10 - r_convergence 8 - maxiter 300 - freeze_core True -} - -e, wfn = energy('b3lyp', return_wfn = True) -psi4.print_out('Giraffe The Energy is %.12f \n'%(e)) --------------------------------------------------------------------------- - - Memory set to 13.039 GiB by Python driver. - -Scratch directory: /tmp/794765.8.gen6.q/ - -*** tstart() called on n091 -*** at Sat Oct 22 01:51:51 2022 - - => Loading Basis Set <= - - Name: 6-31G* - Role: ORBITAL - Keyword: BASIS - atoms 1, 3 entry H line 44 file /opt/psi/4/master/share/psi4/basis/6-31gs.gbs - atoms 2 entry O line 145 file /opt/psi/4/master/share/psi4/basis/6-31gs.gbs - - - --------------------------------------------------------- - SCF - by Justin Turney, Rob Parrish, Andy Simmonett - and Daniel G. A. Smith - RKS Reference - 4 Threads, 13351 MiB Core - --------------------------------------------------------- - - ==> Geometry <== - - Molecular point group: cs - Full point group: Cs - - Geometry (in Bohr), charge = 0, multiplicity = 1: - - Center X Y Z Mass - ------------ ----------------- ----------------- ----------------- ----------------- - H 1.431254541855 -0.997871318380 0.000000000000 1.007825032230 - O -0.000834715745 0.125503306520 0.000000000000 15.994914619570 - H -1.418006997245 -0.993957231280 0.000000000000 1.007825032230 - - Running in cs symmetry. - - Rotational constants: A = 26.74439 B = 14.71429 C = 9.49198 [cm^-1] - Rotational constants: A = 801776.73276 B = 441123.42706 C = 284562.27743 [MHz] - Nuclear repulsion = 9.175997752373910 - - Charge = 0 - Multiplicity = 1 - Electrons = 10 - Nalpha = 5 - Nbeta = 5 - - ==> Algorithm <== - - SCF Algorithm Type is DF. - DIIS enabled. - MOM disabled. - Fractional occupation disabled. - Guess Type is SAD. - Energy threshold = 1.00e-10 - Density threshold = 1.00e-10 - Integral threshold = 0.00e+00 - - ==> Primary Basis <== - - Basis Set: 6-31G* - Blend: 6-31G* - Number of shells: 10 - Number of basis function: 19 - Number of Cartesian functions: 19 - Spherical Harmonics?: false - Max angular momentum: 2 - - ==> DFT Potential <== - - => Composite Functional: B3LYP <= - - B3LYP Hyb-GGA Exchange-Correlation Functional - - P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) - - Deriv = 1 - GGA = TRUE - Meta = FALSE - - Exchange Hybrid = TRUE - MP2 Hybrid = FALSE - - => Exchange Functionals <= - - 0.0800 Slater exchange - 0.7200 Becke 88 - - => Exact (HF) Exchange <= - - 0.2000 HF - - => Correlation Functionals <= - - 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) - 0.8100 Lee, Yang & Parr - - => Molecular Quadrature <= - - Radial Scheme = TREUTLER - Pruning Scheme = NONE - Nuclear Scheme = TREUTLER - - BS radius alpha = 1 - Pruning alpha = 1 - Radial Points = 75 - Spherical Points = 302 - Total Points = 65911 - Total Blocks = 559 - Max Points = 256 - Max Functions = 19 - Weights Tolerance = 1.00E-15 - - => Loading Basis Set <= - - Name: (6-31G* AUX) - Role: JKFIT - Keyword: DF_BASIS_SCF - atoms 1, 3 entry H line 51 file /opt/psi/4/master/share/psi4/basis/cc-pvdz-jkfit.gbs - atoms 2 entry O line 221 file /opt/psi/4/master/share/psi4/basis/cc-pvdz-jkfit.gbs - - ==> Integral Setup <== - - DFHelper Memory: AOs need 0.001 GiB; user supplied 9.743 GiB. Using in-core AOs. - - ==> MemDFJK: Density-Fitted J/K Matrices <== - - J tasked: Yes - K tasked: Yes - wK tasked: No - OpenMP threads: 4 - Memory [MiB]: 9976 - Algorithm: Core - Schwarz Cutoff: 1E-12 - Mask sparsity (%): 0.0000 - Fitting Condition: 1E-10 - - => Auxiliary Basis Set <= - - Basis Set: (6-31G* AUX) - Blend: CC-PVDZ-JKFIT - Number of shells: 42 - Number of basis function: 131 - Number of Cartesian functions: 131 - Spherical Harmonics?: false - Max angular momentum: 3 - - Cached 100.0% of DFT collocation blocks in 0.036 [GiB]. - - Minimum eigenvalue in the overlap matrix is 2.2359181513E-02. - Reciprocal condition number of the overlap matrix is 4.7834025840E-03. - Using symmetric orthogonalization. - - ==> Pre-Iterations <== - - SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). - - ------------------------- - Irrep Nso Nmo - ------------------------- - A' 15 15 - A" 4 4 - ------------------------- - Total 19 19 - ------------------------- - - ==> Iterations <== - - Total Energy Delta E RMS |[F,P]| - - @DF-RKS iter SAD: -76.11464463418602 -7.61146e+01 0.00000e+00 - @DF-RKS iter 1: -76.26231386414143 -1.47669e-01 4.07188e-02 DIIS - @DF-RKS iter 2: -76.11232604534570 1.49988e-01 5.76131e-02 DIIS - @DF-RKS iter 3: -76.40871918786942 -2.96393e-01 6.20227e-04 DIIS - @DF-RKS iter 4: -76.40876303752812 -4.38497e-05 1.66906e-04 DIIS - @DF-RKS iter 5: -76.40876530644380 -2.26892e-06 3.09647e-05 DIIS - @DF-RKS iter 6: -76.40876539146572 -8.50219e-08 1.00359e-06 DIIS - @DF-RKS iter 7: -76.40876539157136 -1.05643e-10 6.84599e-08 DIIS - @DF-RKS iter 8: -76.40876539157173 -3.69482e-13 2.05271e-08 DIIS - @DF-RKS iter 9: -76.40876539157176 -2.84217e-14 2.31907e-09 DIIS - @DF-RKS iter 10: -76.40876539157183 -7.10543e-14 1.07811e-10 DIIS - @DF-RKS iter 11: -76.40876539157185 -1.42109e-14 4.81183e-12 DIIS - Energy and wave function converged. - - - ==> Post-Iterations <== - - Orbital Energies [Eh] - --------------------- - - Doubly Occupied: - - 1Ap -19.136599 2Ap -1.002020 3Ap -0.520517 - 4Ap -0.372989 1App -0.291893 - - Virtual: - - 5Ap 0.065117 6Ap 0.151442 7Ap 0.776242 - 8Ap 0.869968 2App 0.890685 9Ap 0.896819 - 10Ap 1.068063 11Ap 1.195185 12Ap 1.726956 - 3App 1.744504 4App 1.778439 13Ap 2.291665 - 14Ap 2.593085 15Ap 3.556529 - - Final Occupation by Irrep: - Ap App - DOCC [ 4, 1 ] - - @DF-RKS Final Energy: -76.40876539157185 - - => Energetics <= - - Nuclear Repulsion Energy = 9.1759977523739096 - One-Electron Energy = -123.0926939570827727 - Two-Electron Energy = 45.0701146349170401 - DFT Exchange-Correlation Energy = -7.5621838217800219 - Empirical Dispersion Energy = 0.0000000000000000 - VV10 Nonlocal Energy = 0.0000000000000000 - Total Energy = -76.4087653915718477 - -Computation Completed - - -Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] - -Properties computed using the SCF density matrix - - Nuclear Dipole Moment: [e a0] - X: 0.0066 Y: -0.9878 Z: 0.0000 - - Electronic Dipole Moment: [e a0] - X: -0.0039 Y: 0.1642 Z: 0.0000 - - Dipole Moment: [e a0] - X: 0.0026 Y: -0.8236 Z: 0.0000 Total: 0.8236 - - Dipole Moment: [D] - X: 0.0067 Y: -2.0934 Z: 0.0000 Total: 2.0934 - - -*** tstop() called on n091 at Sat Oct 22 01:51:52 2022 -Module time: - user time = 3.03 seconds = 0.05 minutes - system time = 0.03 seconds = 0.00 minutes - total time = 1 seconds = 0.02 minutes -Total time: - user time = 3.03 seconds = 0.05 minutes - system time = 0.03 seconds = 0.00 minutes - total time = 1 seconds = 0.02 minutes -Giraffe The Energy is -76.408765391572 - - Psi4 stopped on: Saturday, 22 October 2022 01:51AM - Psi4 wall time for execution: 0:00:00.81 - -*** Psi4 exiting successfully. Buy a developer a beer! diff --git a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step5/DispsInit/8/timer.dat b/Example/1_H2O/psi4/CMA_0A/manual_submission/Step5/DispsInit/8/timer.dat deleted file mode 100644 index 38f2f4fe..00000000 --- a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step5/DispsInit/8/timer.dat +++ /dev/null @@ -1,76 +0,0 @@ - -Host: n091 - -Timers On : Sat Oct 22 01:51:51 2022 -Timers Off: Sat Oct 22 01:51:52 2022 - -Wall Time: 1.64 seconds - - Time (seconds) -Module User System Wall Calls -V: Grid : 0.117u 0.000s 0.017w 1 calls -DFH: sparsity prep : 0.100u 0.000s 0.015w 1 calls -DFH: initialize() : 0.350u 0.017s 0.057w 1 calls -DFH: AO Construction : 0.000u 0.000s 0.001w 1 calls -DFH: AO-Met. Contraction : 0.000u 0.000s 0.000w 1 calls -HF: Form core H : 0.017u 0.000s 0.004w 1 calls -HF: Form S/X : 0.000u 0.000s 0.000w 1 calls -HF: Guess : 1.117u 0.017s 0.170w 1 calls -SAD Guess : 1.050u 0.017s 0.160w 1 calls -HF: Form G : 2.067u 0.000s 0.311w 12 calls -RV: Form V : 1.983u 0.000s 0.300w 12 calls -Properties : 0.107p 6708 calls -Functional : 0.961p 6708 calls -V_xc : 0.118p 6708 calls -JK: D : 0.000u 0.000s 0.000w 12 calls -JK: USO2AO : 0.017u 0.000s 0.000w 12 calls -JK: JK : 0.000u 0.000s 0.001w 12 calls -DFH: compute_JK() : 0.000u 0.000s 0.001w 12 calls -DFH: Grabbing AOs : 0.000u 0.000s 0.000w 12 calls -DFH: compute_J : 0.000u 0.000s 0.000w 12 calls -DFH: compute_K : 0.000u 0.000s 0.000w 12 calls -JK: AO2USO : 0.000u 0.000s 0.000w 12 calls -HF: Form F : 0.000u 0.000s 0.000w 12 calls -HF: Form D : 0.000u 0.000s 0.000w 12 calls -HF: DIIS : 0.050u 0.000s 0.006w 11 calls -DIISManager::add_entry : 0.000u 0.000s 0.001w 11 calls -DIISManager::extrapolate : 0.000u 0.000s 0.001w 11 calls -bMatrix setup : 0.000u 0.000s 0.000w 11 calls -bMatrix pseudoinverse : 0.000u 0.000s 0.000w 11 calls -New vector : 0.000u 0.000s 0.000w 11 calls -HF: Form C : 0.000u 0.000s 0.001w 11 calls - --------------------------------------------------------------------------------------- -V: Grid : 0.117u 0.000s 0.017w 1 calls -DFH: sparsity prep : 0.100u 0.000s 0.015w 1 calls -DFH: initialize() : 0.350u 0.017s 0.057w 1 calls -| DFH: AO Construction : 0.000u 0.000s 0.001w 1 calls -| DFH: AO-Met. Contraction : 0.000u 0.000s 0.000w 1 calls -HF: Form core H : 0.017u 0.000s 0.004w 1 calls -HF: Form S/X : 0.000u 0.000s 0.000w 1 calls -HF: Guess : 1.117u 0.017s 0.170w 1 calls -| SAD Guess : 1.050u 0.017s 0.160w 1 calls -HF: Form G : 2.067u 0.000s 0.311w 12 calls -| RV: Form V : 1.983u 0.000s 0.300w 12 calls -| | Properties : 0.107p 6708 calls -| | Functional : 0.961p 6708 calls -| | V_xc : 0.118p 6708 calls -| JK: D : 0.000u 0.000s 0.000w 12 calls -| JK: USO2AO : 0.017u 0.000s 0.000w 12 calls -| JK: JK : 0.000u 0.000s 0.001w 12 calls -| | DFH: compute_JK() : 0.000u 0.000s 0.001w 12 calls -| | | DFH: Grabbing AOs : 0.000u 0.000s 0.000w 12 calls -| | | DFH: compute_J : 0.000u 0.000s 0.000w 12 calls -| | | DFH: compute_K : 0.000u 0.000s 0.000w 12 calls -| JK: AO2USO : 0.000u 0.000s 0.000w 12 calls -HF: Form F : 0.000u 0.000s 0.000w 12 calls -HF: Form D : 0.000u 0.000s 0.000w 12 calls -HF: DIIS : 0.050u 0.000s 0.006w 11 calls -| DIISManager::add_entry : 0.000u 0.000s 0.001w 11 calls -| DIISManager::extrapolate : 0.000u 0.000s 0.001w 11 calls -| | bMatrix setup : 0.000u 0.000s 0.000w 11 calls -| | bMatrix pseudoinverse : 0.000u 0.000s 0.000w 11 calls -| | New vector : 0.000u 0.000s 0.000w 11 calls -HF: Form C : 0.000u 0.000s 0.001w 11 calls - -************************************************************************************** diff --git a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step5/DispsInit/9/input.dat b/Example/1_H2O/psi4/CMA_0A/manual_submission/Step5/DispsInit/9/input.dat deleted file mode 100644 index 78507bf9..00000000 --- a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step5/DispsInit/9/input.dat +++ /dev/null @@ -1,24 +0,0 @@ -# o-Benzyne preliminary computations - -memory 14 gb - -molecule { - 0 1 - units bohr - H 0.0000000000 -1.4221446069 0.9939633569 - O 0.0000000000 -0.0049723254 -0.1254971809 - H 0.0000000000 1.4271169322 0.9978774440 -} - -set { - basis 6-31g* - reference rhf - e_convergence 10 - d_convergence 10 - r_convergence 8 - maxiter 300 - freeze_core True -} - -e, wfn = energy('b3lyp', return_wfn = True) -psi4.print_out('Giraffe The Energy is %.12f \n'%(e)) diff --git a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step5/DispsInit/9/output.dat b/Example/1_H2O/psi4/CMA_0A/manual_submission/Step5/DispsInit/9/output.dat deleted file mode 100644 index e41241a4..00000000 --- a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step5/DispsInit/9/output.dat +++ /dev/null @@ -1,325 +0,0 @@ - - ----------------------------------------------------------------------- - Psi4: An Open-Source Ab Initio Electronic Structure Package - Psi4 1.4a2.dev629 - - Git: Rev {master} 2938fc2 dirty - - - D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, - M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, - A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, - R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, - J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, - B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, - K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, - F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, - J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 - - Additional Code Authors - E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, - J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, - P. Verma, and M. H. Lechner - - Previous Authors, Complete List of Code Contributors, - and Citations for Specific Modules - https://github.com/psi4/psi4/blob/master/codemeta.json - https://github.com/psi4/psi4/graphs/contributors - http://psicode.org/psi4manual/master/introduction.html#citing-psifour - - ----------------------------------------------------------------------- - - - Psi4 started on: Saturday, 22 October 2022 01:52AM - - Process ID: 21406 - Host: n091 - PSIDATADIR: /opt/psi/4/master/share/psi4 - Memory: 500.0 MiB - Threads: 4 - - ==> Input File <== - --------------------------------------------------------------------------- -# o-Benzyne preliminary computations - -memory 14 gb - -molecule { - 0 1 - units bohr - H 0.0000000000 -1.4221446069 0.9939633569 - O 0.0000000000 -0.0049723254 -0.1254971809 - H 0.0000000000 1.4271169322 0.9978774440 -} - -set { - basis 6-31g* - reference rhf - e_convergence 10 - d_convergence 10 - r_convergence 8 - maxiter 300 - freeze_core True -} - -e, wfn = energy('b3lyp', return_wfn = True) -psi4.print_out('Giraffe The Energy is %.12f \n'%(e)) --------------------------------------------------------------------------- - - Memory set to 13.039 GiB by Python driver. - -Scratch directory: /tmp/794765.9.gen6.q/ - -*** tstart() called on n091 -*** at Sat Oct 22 01:52:06 2022 - - => Loading Basis Set <= - - Name: 6-31G* - Role: ORBITAL - Keyword: BASIS - atoms 1, 3 entry H line 44 file /opt/psi/4/master/share/psi4/basis/6-31gs.gbs - atoms 2 entry O line 145 file /opt/psi/4/master/share/psi4/basis/6-31gs.gbs - - - --------------------------------------------------------- - SCF - by Justin Turney, Rob Parrish, Andy Simmonett - and Daniel G. A. Smith - RKS Reference - 4 Threads, 13351 MiB Core - --------------------------------------------------------- - - ==> Geometry <== - - Molecular point group: cs - Full point group: Cs - - Geometry (in Bohr), charge = 0, multiplicity = 1: - - Center X Y Z Mass - ------------ ----------------- ----------------- ----------------- ----------------- - H 1.418006997245 -0.993957231280 0.000000000000 1.007825032230 - O 0.000834715745 0.125503306520 0.000000000000 15.994914619570 - H -1.431254541855 -0.997871318380 0.000000000000 1.007825032230 - - Running in cs symmetry. - - Rotational constants: A = 26.74439 B = 14.71429 C = 9.49198 [cm^-1] - Rotational constants: A = 801776.73276 B = 441123.42706 C = 284562.27743 [MHz] - Nuclear repulsion = 9.175997752373910 - - Charge = 0 - Multiplicity = 1 - Electrons = 10 - Nalpha = 5 - Nbeta = 5 - - ==> Algorithm <== - - SCF Algorithm Type is DF. - DIIS enabled. - MOM disabled. - Fractional occupation disabled. - Guess Type is SAD. - Energy threshold = 1.00e-10 - Density threshold = 1.00e-10 - Integral threshold = 0.00e+00 - - ==> Primary Basis <== - - Basis Set: 6-31G* - Blend: 6-31G* - Number of shells: 10 - Number of basis function: 19 - Number of Cartesian functions: 19 - Spherical Harmonics?: false - Max angular momentum: 2 - - ==> DFT Potential <== - - => Composite Functional: B3LYP <= - - B3LYP Hyb-GGA Exchange-Correlation Functional - - P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) - - Deriv = 1 - GGA = TRUE - Meta = FALSE - - Exchange Hybrid = TRUE - MP2 Hybrid = FALSE - - => Exchange Functionals <= - - 0.0800 Slater exchange - 0.7200 Becke 88 - - => Exact (HF) Exchange <= - - 0.2000 HF - - => Correlation Functionals <= - - 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) - 0.8100 Lee, Yang & Parr - - => Molecular Quadrature <= - - Radial Scheme = TREUTLER - Pruning Scheme = NONE - Nuclear Scheme = TREUTLER - - BS radius alpha = 1 - Pruning alpha = 1 - Radial Points = 75 - Spherical Points = 302 - Total Points = 65911 - Total Blocks = 559 - Max Points = 256 - Max Functions = 19 - Weights Tolerance = 1.00E-15 - - => Loading Basis Set <= - - Name: (6-31G* AUX) - Role: JKFIT - Keyword: DF_BASIS_SCF - atoms 1, 3 entry H line 51 file /opt/psi/4/master/share/psi4/basis/cc-pvdz-jkfit.gbs - atoms 2 entry O line 221 file /opt/psi/4/master/share/psi4/basis/cc-pvdz-jkfit.gbs - - ==> Integral Setup <== - - DFHelper Memory: AOs need 0.001 GiB; user supplied 9.743 GiB. Using in-core AOs. - - ==> MemDFJK: Density-Fitted J/K Matrices <== - - J tasked: Yes - K tasked: Yes - wK tasked: No - OpenMP threads: 4 - Memory [MiB]: 9976 - Algorithm: Core - Schwarz Cutoff: 1E-12 - Mask sparsity (%): 0.0000 - Fitting Condition: 1E-10 - - => Auxiliary Basis Set <= - - Basis Set: (6-31G* AUX) - Blend: CC-PVDZ-JKFIT - Number of shells: 42 - Number of basis function: 131 - Number of Cartesian functions: 131 - Spherical Harmonics?: false - Max angular momentum: 3 - - Cached 100.0% of DFT collocation blocks in 0.036 [GiB]. - - Minimum eigenvalue in the overlap matrix is 2.2359181513E-02. - Reciprocal condition number of the overlap matrix is 4.7834025840E-03. - Using symmetric orthogonalization. - - ==> Pre-Iterations <== - - SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). - - ------------------------- - Irrep Nso Nmo - ------------------------- - A' 15 15 - A" 4 4 - ------------------------- - Total 19 19 - ------------------------- - - ==> Iterations <== - - Total Energy Delta E RMS |[F,P]| - - @DF-RKS iter SAD: -76.11464463419675 -7.61146e+01 0.00000e+00 - @DF-RKS iter 1: -76.26231386415193 -1.47669e-01 4.07188e-02 DIIS - @DF-RKS iter 2: -76.11232604535461 1.49988e-01 5.76131e-02 DIIS - @DF-RKS iter 3: -76.40871918788072 -2.96393e-01 6.20227e-04 DIIS - @DF-RKS iter 4: -76.40876303753942 -4.38497e-05 1.66906e-04 DIIS - @DF-RKS iter 5: -76.40876530645515 -2.26892e-06 3.09647e-05 DIIS - @DF-RKS iter 6: -76.40876539147695 -8.50218e-08 1.00359e-06 DIIS - @DF-RKS iter 7: -76.40876539158259 -1.05643e-10 6.84599e-08 DIIS - @DF-RKS iter 8: -76.40876539158306 -4.68958e-13 2.05271e-08 DIIS - @DF-RKS iter 9: -76.40876539158322 -1.56319e-13 2.31907e-09 DIIS - @DF-RKS iter 10: -76.40876539158310 1.13687e-13 1.07810e-10 DIIS - @DF-RKS iter 11: -76.40876539158315 -4.26326e-14 4.81181e-12 DIIS - Energy and wave function converged. - - - ==> Post-Iterations <== - - Orbital Energies [Eh] - --------------------- - - Doubly Occupied: - - 1Ap -19.136599 2Ap -1.002020 3Ap -0.520517 - 4Ap -0.372989 1App -0.291893 - - Virtual: - - 5Ap 0.065117 6Ap 0.151442 7Ap 0.776242 - 8Ap 0.869968 2App 0.890685 9Ap 0.896819 - 10Ap 1.068063 11Ap 1.195185 12Ap 1.726956 - 3App 1.744504 4App 1.778439 13Ap 2.291665 - 14Ap 2.593085 15Ap 3.556529 - - Final Occupation by Irrep: - Ap App - DOCC [ 4, 1 ] - - @DF-RKS Final Energy: -76.40876539158315 - - => Energetics <= - - Nuclear Repulsion Energy = 9.1759977523739096 - One-Electron Energy = -123.0926939570890397 - Two-Electron Energy = 45.0701146349126773 - DFT Exchange-Correlation Energy = -7.5621838217806907 - Empirical Dispersion Energy = 0.0000000000000000 - VV10 Nonlocal Energy = 0.0000000000000000 - Total Energy = -76.4087653915831453 - -Computation Completed - - -Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] - -Properties computed using the SCF density matrix - - Nuclear Dipole Moment: [e a0] - X: -0.0066 Y: -0.9878 Z: 0.0000 - - Electronic Dipole Moment: [e a0] - X: 0.0039 Y: 0.1642 Z: 0.0000 - - Dipole Moment: [e a0] - X: -0.0026 Y: -0.8236 Z: 0.0000 Total: 0.8236 - - Dipole Moment: [D] - X: -0.0067 Y: -2.0934 Z: 0.0000 Total: 2.0934 - - -*** tstop() called on n091 at Sat Oct 22 01:52:07 2022 -Module time: - user time = 3.03 seconds = 0.05 minutes - system time = 0.03 seconds = 0.00 minutes - total time = 1 seconds = 0.02 minutes -Total time: - user time = 3.03 seconds = 0.05 minutes - system time = 0.03 seconds = 0.00 minutes - total time = 1 seconds = 0.02 minutes -Giraffe The Energy is -76.408765391583 - - Psi4 stopped on: Saturday, 22 October 2022 01:52AM - Psi4 wall time for execution: 0:00:00.81 - -*** Psi4 exiting successfully. Buy a developer a beer! diff --git a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step5/DispsInit/9/timer.dat b/Example/1_H2O/psi4/CMA_0A/manual_submission/Step5/DispsInit/9/timer.dat deleted file mode 100644 index 14f32cfd..00000000 --- a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step5/DispsInit/9/timer.dat +++ /dev/null @@ -1,76 +0,0 @@ - -Host: n091 - -Timers On : Sat Oct 22 01:52:05 2022 -Timers Off: Sat Oct 22 01:52:07 2022 - -Wall Time: 1.65 seconds - - Time (seconds) -Module User System Wall Calls -V: Grid : 0.117u 0.000s 0.017w 1 calls -DFH: sparsity prep : 0.100u 0.000s 0.015w 1 calls -DFH: initialize() : 0.367u 0.017s 0.056w 1 calls -DFH: AO Construction : 0.017u 0.000s 0.001w 1 calls -DFH: AO-Met. Contraction : 0.000u 0.000s 0.000w 1 calls -HF: Form core H : 0.017u 0.000s 0.004w 1 calls -HF: Form S/X : 0.000u 0.000s 0.000w 1 calls -HF: Guess : 1.133u 0.000s 0.170w 1 calls -SAD Guess : 1.067u 0.000s 0.160w 1 calls -HF: Form G : 2.067u 0.000s 0.310w 12 calls -RV: Form V : 2.017u 0.000s 0.299w 12 calls -Properties : 0.107p 6708 calls -Functional : 0.960p 6708 calls -V_xc : 0.117p 6708 calls -JK: D : 0.000u 0.000s 0.000w 12 calls -JK: USO2AO : 0.000u 0.000s 0.000w 12 calls -JK: JK : 0.000u 0.000s 0.001w 12 calls -DFH: compute_JK() : 0.000u 0.000s 0.001w 12 calls -DFH: Grabbing AOs : 0.000u 0.000s 0.000w 12 calls -DFH: compute_J : 0.000u 0.000s 0.000w 12 calls -DFH: compute_K : 0.000u 0.000s 0.000w 12 calls -JK: AO2USO : 0.000u 0.000s 0.000w 12 calls -HF: Form F : 0.000u 0.000s 0.000w 12 calls -HF: Form D : 0.000u 0.000s 0.000w 12 calls -HF: DIIS : 0.033u 0.000s 0.006w 11 calls -DIISManager::add_entry : 0.017u 0.000s 0.001w 11 calls -DIISManager::extrapolate : 0.000u 0.000s 0.001w 11 calls -bMatrix setup : 0.000u 0.000s 0.000w 11 calls -bMatrix pseudoinverse : 0.000u 0.000s 0.000w 11 calls -New vector : 0.000u 0.000s 0.000w 11 calls -HF: Form C : 0.000u 0.000s 0.001w 11 calls - --------------------------------------------------------------------------------------- -V: Grid : 0.117u 0.000s 0.017w 1 calls -DFH: sparsity prep : 0.100u 0.000s 0.015w 1 calls -DFH: initialize() : 0.367u 0.017s 0.056w 1 calls -| DFH: AO Construction : 0.017u 0.000s 0.001w 1 calls -| DFH: AO-Met. Contraction : 0.000u 0.000s 0.000w 1 calls -HF: Form core H : 0.017u 0.000s 0.004w 1 calls -HF: Form S/X : 0.000u 0.000s 0.000w 1 calls -HF: Guess : 1.133u 0.000s 0.170w 1 calls -| SAD Guess : 1.067u 0.000s 0.160w 1 calls -HF: Form G : 2.067u 0.000s 0.310w 12 calls -| RV: Form V : 2.017u 0.000s 0.299w 12 calls -| | Properties : 0.107p 6708 calls -| | Functional : 0.960p 6708 calls -| | V_xc : 0.117p 6708 calls -| JK: D : 0.000u 0.000s 0.000w 12 calls -| JK: USO2AO : 0.000u 0.000s 0.000w 12 calls -| JK: JK : 0.000u 0.000s 0.001w 12 calls -| | DFH: compute_JK() : 0.000u 0.000s 0.001w 12 calls -| | | DFH: Grabbing AOs : 0.000u 0.000s 0.000w 12 calls -| | | DFH: compute_J : 0.000u 0.000s 0.000w 12 calls -| | | DFH: compute_K : 0.000u 0.000s 0.000w 12 calls -| JK: AO2USO : 0.000u 0.000s 0.000w 12 calls -HF: Form F : 0.000u 0.000s 0.000w 12 calls -HF: Form D : 0.000u 0.000s 0.000w 12 calls -HF: DIIS : 0.033u 0.000s 0.006w 11 calls -| DIISManager::add_entry : 0.017u 0.000s 0.001w 11 calls -| DIISManager::extrapolate : 0.000u 0.000s 0.001w 11 calls -| | bMatrix setup : 0.000u 0.000s 0.000w 11 calls -| | bMatrix pseudoinverse : 0.000u 0.000s 0.000w 11 calls -| | New vector : 0.000u 0.000s 0.000w 11 calls -HF: Form C : 0.000u 0.000s 0.001w 11 calls - -************************************************************************************** diff --git a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step5/auxiliary b/Example/1_H2O/psi4/CMA_0A/manual_submission/Step5/auxiliary deleted file mode 100644 index eeb5a1dc..00000000 --- a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step5/auxiliary +++ /dev/null @@ -1,8 +0,0 @@ -Index, relative energy, directory -[('ref', 'ref'), 'ref', -76.332216518896, 1] -[(0, 0), 'plus', -76.332208404279, 2] -[(0, 0), 'minus', -76.332208452258, 3] -[(1, 1), 'plus', -76.332189159252, 4] -[(1, 1), 'minus', -76.332189635787, 5] -[(2, 2), 'plus', -76.33218897394, 6] -[(2, 2), 'minus', -76.33218897394, 7] diff --git a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step5/fcFinal.dat b/Example/1_H2O/psi4/CMA_0A/manual_submission/Step5/fcFinal.dat deleted file mode 100644 index 53a4cefb..00000000 --- a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step5/fcFinal.dat +++ /dev/null @@ -1,28 +0,0 @@ - 3 9 - 0.0000000000 0.0000000000 0.0000000000 - 0.0000000000 0.0000000000 0.0000000000 - 0.0000000000 0.0000000000 0.0000000000 - 0.0000000000 0.3724848348 -0.2361703101 - 0.0000000000 -0.3401358398 0.2045944005 - 0.0000000000 -0.0323489950 0.0315759096 - 0.0000000000 -0.2361703101 0.2226448036 - 0.0000000000 0.2677462198 -0.2345266419 - 0.0000000000 -0.0315759096 0.0118818383 - 0.0000000000 0.0000000000 0.0000000000 - 0.0000000000 0.0000000000 0.0000000000 - 0.0000000000 0.0000000000 0.0000000000 - 0.0000000000 -0.3401358398 0.2677462198 - 0.0000000000 0.6802716796 0.0000000000 - 0.0000000000 -0.3401358398 -0.2677462198 - 0.0000000000 0.2045944005 -0.2345266419 - 0.0000000000 -0.0000000000 0.4690532838 - 0.0000000000 -0.2045944005 -0.2345266419 - 0.0000000000 0.0000000000 0.0000000000 - 0.0000000000 0.0000000000 0.0000000000 - 0.0000000000 0.0000000000 0.0000000000 - 0.0000000000 -0.0323489950 -0.0315759096 - 0.0000000000 -0.3401358398 -0.2045944005 - 0.0000000000 0.3724848348 0.2361703101 - 0.0000000000 0.0315759096 0.0118818383 - 0.0000000000 -0.2677462198 -0.2345266419 - 0.0000000000 0.2361703101 0.2226448036 diff --git a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step5/main.py b/Example/1_H2O/psi4/CMA_0A/manual_submission/Step5/main.py deleted file mode 100644 index de3eea0f..00000000 --- a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step5/main.py +++ /dev/null @@ -1,25 +0,0 @@ -from concordantmodes.options import Options - -options_kwargs = { - "queue": "gen3.q,gen4.q,gen6.q,debug.q", - "program_init": "psi4@master", - "program": "psi4@master", - "energy_regex": r"Giraffe The Energy is\s+(\-\d+\.\d+)", - "energy_regex_init": r"Giraffe The Energy is\s+(\-\d+\.\d+)", - "cart_insert_init": 7, - "cart_insert": 7, - "gen_disps": False, - "gen_disps_init": False, - "calc" : False, - "calc_init" : False, - "coords": "Redundant", - "success_regex_init": r"beer", - "success_regex": r"beer", -} -options_obj = Options(**options_kwargs) - -# 3. call Concordant Modes Program -from concordantmodes.cma import ConcordantModes - -CMA_obj = ConcordantModes(options_obj) -CMA_obj.run() diff --git a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step5/nohup.out b/Example/1_H2O/psi4/CMA_0A/manual_submission/Step5/nohup.out deleted file mode 100644 index d8c845f2..00000000 --- a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step5/nohup.out +++ /dev/null @@ -1,152 +0,0 @@ -Initial Geometric Internal Coordinate Values: -['1' '2'] R1 = 1.8130525861320914 -['2' '3'] R2 = 1.8130525861320914 -['1' '2' '3'] A1 = 103.58217001794341 -Final Geometric Internal Coordinate Values: -['1' '2'] R1 = 1.8130525861320914 -['2' '3'] R2 = 1.8130525861320914 -['1' '2' '3'] A1 = 103.58217001794341 -Final - Initial Geometric Internal Coordinate Values: -R1 = 0.0 -R2 = 0.0 -A1 = 0.0 -proj singular values: -[1.53208488 1.494938 0.88182498] - frequency #: 1 2 3 --------------------------------------------------- - frequency: 0.0 0.0 0.0 --------------------------------------------------- - H1 O2 STRE: 31.5 50.0 18.5 - O2 H3 STRE: 31.5 50.0 18.5 - H1 O2 H3 BEND: 37.1 0.0 62.9 - -Normal Coordinate Values: -Normal Coordinate #1 : -0.93281 -Normal Coordinate #2 : -0.00000 -Normal Coordinate #3 : 2.99541 -If something looks wrong with the final frequencies, check these energies! -(Job number 1 == Reference energy) :D -/home/vulcan/mel64643/packages/concordantmodes/Example/1_H2O/psi4/CMA_0A/manual_submission/Step5/DispsInit -this is the energy regex re.compile('Giraffe The Energy is\\s+(\\-\\d+\\.\\d+)') -Reference energy: -76.408793347022 --76.408679142277 --76.408871148713 --76.408650600287 --76.408843769597 --76.408770406232 --76.408781576165 --76.408765391572 --76.408765391583 --76.408838294805 --76.408656816558 --76.408865826436 --76.408685200596 -Relative energies plus-displacements on the diagonal and plus/plus-displacements on the off-diagonal elements -[[-1.14e-04 -1.43e-04 -2.29e-05] - [ 0.00e+00 -2.80e-05 4.49e-05] - [ 0.00e+00 0.00e+00 7.25e-05]] -Relative energies minus-displacements on the diagonal and minus/minus-displacements on the off-diagonal elements -[[ 7.78e-05 5.04e-05 -1.18e-05] - [ 0.00e+00 -2.80e-05 -1.37e-04] - [ 0.00e+00 0.00e+00 -1.08e-04]] --76.408685200596 -Computed Force Constants: -[[ 3.64e-01 5.11e-05 -1.87e-01] - [ 5.11e-05 5.59e-01 2.39e-05] - [-1.87e-01 2.39e-05 3.57e-01]] -Initial Frequencies: -/home/vulcan/mel64643/packages/concordantmodes/gf_method.py:67: ComplexWarning: Casting complex values to real discards the imaginary part - self.freq = self.freq.astype(float) -frequency # 1: 1735.85 -frequency # 2: 3852.40 -frequency # 3: 3974.94 -//////////////////////////////////////////// -// Total Energy Distribution (TED) // -//////////////////////////////////////////// - frequency #: 1 2 3 --------------------------------------------------- - frequency: 1735.8 3852.4 3974.9 --------------------------------------------------- - Mode # 1 41.6 58.4 0.0 - Mode # 2 0.0 0.0 100.0 - Mode # 3 58.4 41.6 0.0 - -TED Frequencies: -frequency # 1: 1735.85 -frequency # 2: 3852.40 -frequency # 3: 3974.94 -//////////////////////////////////////////// -// Total Energy Distribution (TED) // -//////////////////////////////////////////// - frequency #: 1 2 3 --------------------------------------------------- - frequency: 1735.8 3852.4 3974.9 --------------------------------------------------- - Mode # 1 100.0 0.0 0.0 - Mode # 2 0.0 100.0 0.0 - Mode # 3 0.0 0.0 100.0 - -3 -[[0, 0], [1, 1], [2, 2]] -proj singular values: -[1.53 1.49 0.88] -Normal Coordinate Values: -Normal Coordinate #1 : -1.78832 -Normal Coordinate #2 : -2.70786 -Normal Coordinate #3 : -0.00000 -3 -If something looks wrong with the final frequencies, check these energies! -(Job number 1 == Reference energy) :D -/home/vulcan/mel64643/packages/concordantmodes/Example/1_H2O/psi4/CMA_0A/manual_submission/Step5/Disps -this is the energy regex re.compile('Giraffe The Energy is\\s+(\\-\\d+\\.\\d+)') -Reference energy: -76.332216518896 --76.332208404279 --76.332208452258 --76.332189159252 --76.332189635787 --76.33218897394 --76.33218897394 -Relative energies plus-displacements on the diagonal and plus/plus-displacements on the off-diagonal elements -[[-8.11e-06 0.00e+00 0.00e+00] - [ 0.00e+00 -2.74e-05 0.00e+00] - [ 0.00e+00 0.00e+00 -2.75e-05]] -Relative energies minus-displacements on the diagonal and minus/minus-displacements on the off-diagonal elements -[[-8.07e-06 0.00e+00 0.00e+00] - [ 0.00e+00 -2.69e-05 0.00e+00] - [ 0.00e+00 0.00e+00 -2.75e-05]] --76.33218897394 -Computed Force Constants: -[[0.16 0. 0. ] - [0. 0.54 0. ] - [0. 0. 0.55]] -Final Frequencies: -frequency # 1: 1668.94 -frequency # 2: 3840.99 -frequency # 3: 3945.64 -//////////////////////////////////////////// -// Total Energy Distribution (TED) // -//////////////////////////////////////////// - frequency #: 1 2 3 --------------------------------------------------- - frequency: 1668.9 3841.0 3945.6 --------------------------------------------------- - Mode # 1 100.0 0.0 0.0 - Mode # 2 0.0 100.0 0.0 - Mode # 3 0.0 0.0 100.0 - -//////////////////////////////////////////// -// Final TED // -//////////////////////////////////////////// - frequency #: 1 2 3 --------------------------------------------------- - frequency: 1668.9 3841.0 3945.6 --------------------------------------------------- - H1 O2 STRE: 0.0 50.0 49.9 - O2 H3 STRE: 0.0 49.9 50.1 - H1 O2 H3 BEND: 99.9 0.1 0.0 - -Final ZPVE in: 4727.79 (cm^-1) 13.52 (kcal mol^-1) 0.02 (hartrees) -print_const has run -Frequency Shift (cm^-1): -[-66.91 -11.41 -29.29] -This program took 0.1771857738494873 seconds to run. diff --git a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step5/templateInit.dat b/Example/1_H2O/psi4/CMA_0A/manual_submission/Step5/templateInit.dat deleted file mode 100644 index 9bef44a2..00000000 --- a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step5/templateInit.dat +++ /dev/null @@ -1,21 +0,0 @@ -# o-Benzyne preliminary computations - -memory 14 gb - -molecule { - 0 1 - units bohr -} - -set { - basis 6-31g* - reference rhf - e_convergence 10 - d_convergence 10 - r_convergence 8 - maxiter 300 - freeze_core True -} - -e, wfn = energy('b3lyp', return_wfn = True) -psi4.print_out('Giraffe The Energy is %.12f \n'%(e)) diff --git a/Example/1_H2O/psi4/CMA_0A/templateInit.dat b/Example/1_H2O/psi4/CMA_0A/templateInit.dat deleted file mode 100644 index 9bef44a2..00000000 --- a/Example/1_H2O/psi4/CMA_0A/templateInit.dat +++ /dev/null @@ -1,21 +0,0 @@ -# o-Benzyne preliminary computations - -memory 14 gb - -molecule { - 0 1 - units bohr -} - -set { - basis 6-31g* - reference rhf - e_convergence 10 - d_convergence 10 - r_convergence 8 - maxiter 300 - freeze_core True -} - -e, wfn = energy('b3lyp', return_wfn = True) -psi4.print_out('Giraffe The Energy is %.12f \n'%(e)) diff --git a/Example/1_H2O/psi4/CMA_0A/zmat b/Example/1_H2O/psi4/CMA_0A/zmat deleted file mode 100644 index b3d3a44a..00000000 --- a/Example/1_H2O/psi4/CMA_0A/zmat +++ /dev/null @@ -1,11 +0,0 @@ -ZMAT begin -1 2 -2 3 -ZMAT end - -cart begin - H -0.00000000 -1.42462540 0.99592408 - O 0.00000000 0.00000000 -0.12550454 - H -0.00000000 1.42462540 0.99592408 -cart end - diff --git a/Example/1_H2O/psi4/CMA_0B/No_Spec_red/zmat b/Example/1_H2O/psi4/CMA_0B/No_Spec_red/zmat deleted file mode 100644 index b3d3a44a..00000000 --- a/Example/1_H2O/psi4/CMA_0B/No_Spec_red/zmat +++ /dev/null @@ -1,11 +0,0 @@ -ZMAT begin -1 2 -2 3 -ZMAT end - -cart begin - H -0.00000000 -1.42462540 0.99592408 - O 0.00000000 0.00000000 -0.12550454 - H -0.00000000 1.42462540 0.99592408 -cart end - diff --git a/Example/1_H2O/psi4/CMA_0B/Redundants/manual_submission/Step1/Disps/1/input.dat b/Example/1_H2O/psi4/CMA_0B/Redundants/manual_submission/Step1/Disps/1/input.dat deleted file mode 100644 index 6efb90f8..00000000 --- a/Example/1_H2O/psi4/CMA_0B/Redundants/manual_submission/Step1/Disps/1/input.dat +++ /dev/null @@ -1,24 +0,0 @@ -# o-Benzyne preliminary computations - -memory 14 gb - -molecule { - 0 1 - units bohr - H -0.0000000000 -1.4246254000 0.9959240800 - O 0.0000000000 0.0000000000 -0.1255045400 - H -0.0000000000 1.4246254000 0.9959240800 -} - -set { - basis cc-pvtz - reference rhf - e_convergence 10 - d_convergence 10 - r_convergence 8 - maxiter 300 - freeze_core True -} - -e, wfn = energy('ccsd(t)', return_wfn = True) -psi4.print_out('Giraffe The Energy is %.12f \n'%(e)) diff --git a/Example/1_H2O/psi4/CMA_0B/Redundants/manual_submission/Step1/main.py b/Example/1_H2O/psi4/CMA_0B/Redundants/manual_submission/Step1/main.py deleted file mode 100644 index c586a5ea..00000000 --- a/Example/1_H2O/psi4/CMA_0B/Redundants/manual_submission/Step1/main.py +++ /dev/null @@ -1,24 +0,0 @@ -from concordantmodes.options import Options - -options_kwargs = { - "queue": "gen3.q,gen4.q,gen6.q,debug.q", - "program": "psi4@master", - "energy_regex": r"Giraffe The Energy is\s+(\-\d+\.\d+)", - "cart_insert": 7, - "coords": "Redundant", - "success_regex": r"beer", - "calc" : False, - "gen_disps" : True, - "off_diag": False, - "off_diag_bands": 3, - "off_diag_limit": False, - "printout_rel_e": False, - "mode_coupling_check": False, -} -options_obj = Options(**options_kwargs) - -# 3. call Concordant Modes Program -from concordantmodes.cma import ConcordantModes - -CMA_obj = ConcordantModes(options_obj) -CMA_obj.run() diff --git a/Example/1_H2O/psi4/CMA_0B/Redundants/manual_submission/Step1/nohup.out b/Example/1_H2O/psi4/CMA_0B/Redundants/manual_submission/Step1/nohup.out deleted file mode 100644 index 9ba08274..00000000 --- a/Example/1_H2O/psi4/CMA_0B/Redundants/manual_submission/Step1/nohup.out +++ /dev/null @@ -1,69 +0,0 @@ -Initial Geometric Internal Coordinate Values: -['1' '2'] R1 = 1.8130525861320914 -['2' '3'] R2 = 1.8130525861320914 -['1' '2' '3'] A1 = 103.58217001794341 -Final Geometric Internal Coordinate Values: -['1' '2'] R1 = 1.8130525861320914 -['2' '3'] R2 = 1.8130525861320914 -['1' '2' '3'] A1 = 103.58217001794341 -Final - Initial Geometric Internal Coordinate Values: -R1 = 0.0 -R2 = 0.0 -A1 = 0.0 -proj singular values: -[1.53208488 1.494938 0.88182498] - frequency #: 1 2 3 --------------------------------------------------- - frequency: 0.0 0.0 0.0 --------------------------------------------------- - H1 O2 STRE: 31.5 50.0 18.5 - O2 H3 STRE: 31.5 50.0 18.5 - H1 O2 H3 BEND: 37.1 0.0 62.9 - -Initial Frequencies: -/home/vulcan/mel64643/packages/concordantmodes/gf_method.py:67: ComplexWarning: Casting complex values to real discards the imaginary part - self.freq = self.freq.astype(float) -frequency # 1: 1657.94 -frequency # 2: 3907.43 -frequency # 3: 4021.15 -//////////////////////////////////////////// -// Total Energy Distribution (TED) // -//////////////////////////////////////////// - frequency #: 1 2 3 --------------------------------------------------- - frequency: 1657.9 3907.4 4021.2 --------------------------------------------------- - Mode # 1 41.4 58.6 0.0 - Mode # 2 0.0 0.0 100.0 - Mode # 3 58.6 41.4 0.0 - -TED Frequencies: -frequency # 1: 1657.94 -frequency # 2: 3907.43 -frequency # 3: 4021.15 -//////////////////////////////////////////// -// Total Energy Distribution (TED) // -//////////////////////////////////////////// - frequency #: 1 2 3 --------------------------------------------------- - frequency: 1657.9 3907.4 4021.2 --------------------------------------------------- - Mode # 1 100.0 0.0 0.0 - Mode # 2 0.0 100.0 0.0 - Mode # 3 0.0 0.0 100.0 - -3 -[[0, 0], [1, 1], [2, 2]] -proj singular values: -[1.53208488 1.494938 0.88182498] -Normal Coordinate Values: -Normal Coordinate #1 : 1.79244 -Normal Coordinate #2 : -2.70385 -Normal Coordinate #3 : 0.00000 -The displacements have been generated, now they must be run locally. -Traceback (most recent call last): - File "/home/vulcan/mel64643/packages/concordantmodes/Example/1_H2O/psi4/CMA_0B/Redundants/manual_submission/Step1/main.py", line 24, in - CMA_obj.run() - File "/home/vulcan/mel64643/packages/concordantmodes/cma.py", line 369, in run - raise RuntimeError -RuntimeError diff --git a/Example/1_H2O/psi4/CMA_0B/Redundants/manual_submission/Step1/zmat b/Example/1_H2O/psi4/CMA_0B/Redundants/manual_submission/Step1/zmat deleted file mode 100644 index b3d3a44a..00000000 --- a/Example/1_H2O/psi4/CMA_0B/Redundants/manual_submission/Step1/zmat +++ /dev/null @@ -1,11 +0,0 @@ -ZMAT begin -1 2 -2 3 -ZMAT end - -cart begin - H -0.00000000 -1.42462540 0.99592408 - O 0.00000000 0.00000000 -0.12550454 - H -0.00000000 1.42462540 0.99592408 -cart end - diff --git a/Example/1_H2O/psi4/CMA_0B/Redundants/manual_submission/Step2/Disps/1/ijk.dat b/Example/1_H2O/psi4/CMA_0B/Redundants/manual_submission/Step2/Disps/1/ijk.dat deleted file mode 100644 index 502f5c85..00000000 --- a/Example/1_H2O/psi4/CMA_0B/Redundants/manual_submission/Step2/Disps/1/ijk.dat +++ /dev/null @@ -1,85 +0,0 @@ -Total number of IJK combinations =: 20 -Num. of IJK with (Gi,Gj,Gk)=(0,0,0) =: 4 - thread 0: first_ijk=0, last_ijk=0 - thread 1: first_ijk=1, last_ijk=1 - thread 2: first_ijk=2, last_ijk=2 - thread 3: first_ijk=3, last_ijk=3 -Num. of IJK with (Gi,Gj,Gk)=(0,0,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,0,2) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,0,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,1,0) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,1,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,1,2) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,1,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,2,0) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,2,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,2,2) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,2,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,3,0) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,3,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,3,2) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,3,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,0,0) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,0,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,0,2) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,0,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,1,0) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,1,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,1,2) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,1,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,2,0) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,2,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,2,2) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,2,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,3,0) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,3,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,3,2) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,3,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(2,0,0) =: 3 - thread 0: first_ijk=0, last_ijk=0 - thread 1: first_ijk=1, last_ijk=1 - thread 2: first_ijk=2, last_ijk=2 -Num. of IJK with (Gi,Gj,Gk)=(2,0,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(2,0,2) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(2,0,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(2,1,0) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(2,1,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(2,1,2) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(2,1,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(2,2,0) =: 2 - thread 0: first_ijk=0, last_ijk=0 - thread 1: first_ijk=1, last_ijk=1 -Num. of IJK with (Gi,Gj,Gk)=(2,2,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(2,2,2) =: 1 - thread 0: first_ijk=0, last_ijk=0 -Num. of IJK with (Gi,Gj,Gk)=(2,2,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(2,3,0) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(2,3,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(2,3,2) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(2,3,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(3,0,0) =: 3 - thread 0: first_ijk=0, last_ijk=0 - thread 1: first_ijk=1, last_ijk=1 - thread 2: first_ijk=2, last_ijk=2 -Num. of IJK with (Gi,Gj,Gk)=(3,0,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(3,0,2) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(3,0,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(3,1,0) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(3,1,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(3,1,2) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(3,1,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(3,2,0) =: 2 - thread 0: first_ijk=0, last_ijk=0 - thread 1: first_ijk=1, last_ijk=1 -Num. of IJK with (Gi,Gj,Gk)=(3,2,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(3,2,2) =: 1 - thread 0: first_ijk=0, last_ijk=0 -Num. of IJK with (Gi,Gj,Gk)=(3,2,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(3,3,0) =: 2 - thread 0: first_ijk=0, last_ijk=0 - thread 1: first_ijk=1, last_ijk=1 -Num. of IJK with (Gi,Gj,Gk)=(3,3,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(3,3,2) =: 1 - thread 0: first_ijk=0, last_ijk=0 -Num. of IJK with (Gi,Gj,Gk)=(3,3,3) =: 1 - thread 0: first_ijk=0, last_ijk=0 diff --git a/Example/1_H2O/psi4/CMA_0B/Redundants/manual_submission/Step2/Disps/1/input.dat b/Example/1_H2O/psi4/CMA_0B/Redundants/manual_submission/Step2/Disps/1/input.dat deleted file mode 100644 index 6efb90f8..00000000 --- a/Example/1_H2O/psi4/CMA_0B/Redundants/manual_submission/Step2/Disps/1/input.dat +++ /dev/null @@ -1,24 +0,0 @@ -# o-Benzyne preliminary computations - -memory 14 gb - -molecule { - 0 1 - units bohr - H -0.0000000000 -1.4246254000 0.9959240800 - O 0.0000000000 0.0000000000 -0.1255045400 - H -0.0000000000 1.4246254000 0.9959240800 -} - -set { - basis cc-pvtz - reference rhf - e_convergence 10 - d_convergence 10 - r_convergence 8 - maxiter 300 - freeze_core True -} - -e, wfn = energy('ccsd(t)', return_wfn = True) -psi4.print_out('Giraffe The Energy is %.12f \n'%(e)) diff --git a/Example/1_H2O/psi4/CMA_0B/Redundants/manual_submission/Step2/Disps/2/ijk.dat b/Example/1_H2O/psi4/CMA_0B/Redundants/manual_submission/Step2/Disps/2/ijk.dat deleted file mode 100644 index 502f5c85..00000000 --- a/Example/1_H2O/psi4/CMA_0B/Redundants/manual_submission/Step2/Disps/2/ijk.dat +++ /dev/null @@ -1,85 +0,0 @@ -Total number of IJK combinations =: 20 -Num. of IJK with (Gi,Gj,Gk)=(0,0,0) =: 4 - thread 0: first_ijk=0, last_ijk=0 - thread 1: first_ijk=1, last_ijk=1 - thread 2: first_ijk=2, last_ijk=2 - thread 3: first_ijk=3, last_ijk=3 -Num. of IJK with (Gi,Gj,Gk)=(0,0,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,0,2) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,0,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,1,0) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,1,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,1,2) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,1,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,2,0) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,2,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,2,2) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,2,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,3,0) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,3,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,3,2) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,3,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,0,0) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,0,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,0,2) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,0,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,1,0) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,1,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,1,2) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,1,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,2,0) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,2,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,2,2) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,2,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,3,0) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,3,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,3,2) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,3,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(2,0,0) =: 3 - thread 0: first_ijk=0, last_ijk=0 - thread 1: first_ijk=1, last_ijk=1 - thread 2: first_ijk=2, last_ijk=2 -Num. of IJK with (Gi,Gj,Gk)=(2,0,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(2,0,2) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(2,0,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(2,1,0) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(2,1,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(2,1,2) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(2,1,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(2,2,0) =: 2 - thread 0: first_ijk=0, last_ijk=0 - thread 1: first_ijk=1, last_ijk=1 -Num. of IJK with (Gi,Gj,Gk)=(2,2,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(2,2,2) =: 1 - thread 0: first_ijk=0, last_ijk=0 -Num. of IJK with (Gi,Gj,Gk)=(2,2,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(2,3,0) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(2,3,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(2,3,2) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(2,3,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(3,0,0) =: 3 - thread 0: first_ijk=0, last_ijk=0 - thread 1: first_ijk=1, last_ijk=1 - thread 2: first_ijk=2, last_ijk=2 -Num. of IJK with (Gi,Gj,Gk)=(3,0,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(3,0,2) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(3,0,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(3,1,0) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(3,1,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(3,1,2) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(3,1,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(3,2,0) =: 2 - thread 0: first_ijk=0, last_ijk=0 - thread 1: first_ijk=1, last_ijk=1 -Num. of IJK with (Gi,Gj,Gk)=(3,2,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(3,2,2) =: 1 - thread 0: first_ijk=0, last_ijk=0 -Num. of IJK with (Gi,Gj,Gk)=(3,2,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(3,3,0) =: 2 - thread 0: first_ijk=0, last_ijk=0 - thread 1: first_ijk=1, last_ijk=1 -Num. of IJK with (Gi,Gj,Gk)=(3,3,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(3,3,2) =: 1 - thread 0: first_ijk=0, last_ijk=0 -Num. of IJK with (Gi,Gj,Gk)=(3,3,3) =: 1 - thread 0: first_ijk=0, last_ijk=0 diff --git a/Example/1_H2O/psi4/CMA_0B/Redundants/manual_submission/Step2/Disps/2/input.dat b/Example/1_H2O/psi4/CMA_0B/Redundants/manual_submission/Step2/Disps/2/input.dat deleted file mode 100644 index 0f7254a8..00000000 --- a/Example/1_H2O/psi4/CMA_0B/Redundants/manual_submission/Step2/Disps/2/input.dat +++ /dev/null @@ -1,24 +0,0 @@ -# o-Benzyne preliminary computations - -memory 14 gb - -molecule { - 0 1 - units bohr - H 0.0000000000 -1.4297526393 0.9934268630 - O 0.0000000000 -0.0000000000 -0.1205101060 - H 0.0000000000 1.4297526393 0.9934268630 -} - -set { - basis cc-pvtz - reference rhf - e_convergence 10 - d_convergence 10 - r_convergence 8 - maxiter 300 - freeze_core True -} - -e, wfn = energy('ccsd(t)', return_wfn = True) -psi4.print_out('Giraffe The Energy is %.12f \n'%(e)) diff --git a/Example/1_H2O/psi4/CMA_0B/Redundants/manual_submission/Step2/Disps/3/ijk.dat b/Example/1_H2O/psi4/CMA_0B/Redundants/manual_submission/Step2/Disps/3/ijk.dat deleted file mode 100644 index 502f5c85..00000000 --- a/Example/1_H2O/psi4/CMA_0B/Redundants/manual_submission/Step2/Disps/3/ijk.dat +++ /dev/null @@ -1,85 +0,0 @@ -Total number of IJK combinations =: 20 -Num. of IJK with (Gi,Gj,Gk)=(0,0,0) =: 4 - thread 0: first_ijk=0, last_ijk=0 - thread 1: first_ijk=1, last_ijk=1 - thread 2: first_ijk=2, last_ijk=2 - thread 3: first_ijk=3, last_ijk=3 -Num. of IJK with (Gi,Gj,Gk)=(0,0,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,0,2) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,0,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,1,0) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,1,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,1,2) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,1,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,2,0) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,2,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,2,2) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,2,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,3,0) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,3,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,3,2) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,3,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,0,0) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,0,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,0,2) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,0,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,1,0) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,1,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,1,2) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,1,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,2,0) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,2,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,2,2) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,2,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,3,0) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,3,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,3,2) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,3,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(2,0,0) =: 3 - thread 0: first_ijk=0, last_ijk=0 - thread 1: first_ijk=1, last_ijk=1 - thread 2: first_ijk=2, last_ijk=2 -Num. of IJK with (Gi,Gj,Gk)=(2,0,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(2,0,2) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(2,0,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(2,1,0) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(2,1,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(2,1,2) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(2,1,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(2,2,0) =: 2 - thread 0: first_ijk=0, last_ijk=0 - thread 1: first_ijk=1, last_ijk=1 -Num. of IJK with (Gi,Gj,Gk)=(2,2,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(2,2,2) =: 1 - thread 0: first_ijk=0, last_ijk=0 -Num. of IJK with (Gi,Gj,Gk)=(2,2,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(2,3,0) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(2,3,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(2,3,2) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(2,3,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(3,0,0) =: 3 - thread 0: first_ijk=0, last_ijk=0 - thread 1: first_ijk=1, last_ijk=1 - thread 2: first_ijk=2, last_ijk=2 -Num. of IJK with (Gi,Gj,Gk)=(3,0,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(3,0,2) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(3,0,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(3,1,0) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(3,1,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(3,1,2) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(3,1,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(3,2,0) =: 2 - thread 0: first_ijk=0, last_ijk=0 - thread 1: first_ijk=1, last_ijk=1 -Num. of IJK with (Gi,Gj,Gk)=(3,2,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(3,2,2) =: 1 - thread 0: first_ijk=0, last_ijk=0 -Num. of IJK with (Gi,Gj,Gk)=(3,2,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(3,3,0) =: 2 - thread 0: first_ijk=0, last_ijk=0 - thread 1: first_ijk=1, last_ijk=1 -Num. of IJK with (Gi,Gj,Gk)=(3,3,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(3,3,2) =: 1 - thread 0: first_ijk=0, last_ijk=0 -Num. of IJK with (Gi,Gj,Gk)=(3,3,3) =: 1 - thread 0: first_ijk=0, last_ijk=0 diff --git a/Example/1_H2O/psi4/CMA_0B/Redundants/manual_submission/Step2/Disps/3/input.dat b/Example/1_H2O/psi4/CMA_0B/Redundants/manual_submission/Step2/Disps/3/input.dat deleted file mode 100644 index 176181a1..00000000 --- a/Example/1_H2O/psi4/CMA_0B/Redundants/manual_submission/Step2/Disps/3/input.dat +++ /dev/null @@ -1,24 +0,0 @@ -# o-Benzyne preliminary computations - -memory 14 gb - -molecule { - 0 1 - units bohr - H -0.0000000000 -1.4194589775 0.9984134852 - O 0.0000000000 0.0000000000 -0.1304833504 - H 0.0000000000 1.4194589775 0.9984134852 -} - -set { - basis cc-pvtz - reference rhf - e_convergence 10 - d_convergence 10 - r_convergence 8 - maxiter 300 - freeze_core True -} - -e, wfn = energy('ccsd(t)', return_wfn = True) -psi4.print_out('Giraffe The Energy is %.12f \n'%(e)) diff --git a/Example/1_H2O/psi4/CMA_0B/Redundants/manual_submission/Step2/Disps/4/ijk.dat b/Example/1_H2O/psi4/CMA_0B/Redundants/manual_submission/Step2/Disps/4/ijk.dat deleted file mode 100644 index 502f5c85..00000000 --- a/Example/1_H2O/psi4/CMA_0B/Redundants/manual_submission/Step2/Disps/4/ijk.dat +++ /dev/null @@ -1,85 +0,0 @@ -Total number of IJK combinations =: 20 -Num. of IJK with (Gi,Gj,Gk)=(0,0,0) =: 4 - thread 0: first_ijk=0, last_ijk=0 - thread 1: first_ijk=1, last_ijk=1 - thread 2: first_ijk=2, last_ijk=2 - thread 3: first_ijk=3, last_ijk=3 -Num. of IJK with (Gi,Gj,Gk)=(0,0,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,0,2) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,0,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,1,0) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,1,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,1,2) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,1,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,2,0) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,2,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,2,2) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,2,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,3,0) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,3,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,3,2) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,3,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,0,0) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,0,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,0,2) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,0,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,1,0) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,1,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,1,2) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,1,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,2,0) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,2,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,2,2) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,2,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,3,0) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,3,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,3,2) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,3,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(2,0,0) =: 3 - thread 0: first_ijk=0, last_ijk=0 - thread 1: first_ijk=1, last_ijk=1 - thread 2: first_ijk=2, last_ijk=2 -Num. of IJK with (Gi,Gj,Gk)=(2,0,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(2,0,2) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(2,0,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(2,1,0) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(2,1,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(2,1,2) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(2,1,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(2,2,0) =: 2 - thread 0: first_ijk=0, last_ijk=0 - thread 1: first_ijk=1, last_ijk=1 -Num. of IJK with (Gi,Gj,Gk)=(2,2,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(2,2,2) =: 1 - thread 0: first_ijk=0, last_ijk=0 -Num. of IJK with (Gi,Gj,Gk)=(2,2,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(2,3,0) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(2,3,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(2,3,2) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(2,3,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(3,0,0) =: 3 - thread 0: first_ijk=0, last_ijk=0 - thread 1: first_ijk=1, last_ijk=1 - thread 2: first_ijk=2, last_ijk=2 -Num. of IJK with (Gi,Gj,Gk)=(3,0,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(3,0,2) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(3,0,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(3,1,0) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(3,1,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(3,1,2) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(3,1,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(3,2,0) =: 2 - thread 0: first_ijk=0, last_ijk=0 - thread 1: first_ijk=1, last_ijk=1 -Num. of IJK with (Gi,Gj,Gk)=(3,2,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(3,2,2) =: 1 - thread 0: first_ijk=0, last_ijk=0 -Num. of IJK with (Gi,Gj,Gk)=(3,2,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(3,3,0) =: 2 - thread 0: first_ijk=0, last_ijk=0 - thread 1: first_ijk=1, last_ijk=1 -Num. of IJK with (Gi,Gj,Gk)=(3,3,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(3,3,2) =: 1 - thread 0: first_ijk=0, last_ijk=0 -Num. of IJK with (Gi,Gj,Gk)=(3,3,3) =: 1 - thread 0: first_ijk=0, last_ijk=0 diff --git a/Example/1_H2O/psi4/CMA_0B/Redundants/manual_submission/Step2/Disps/4/input.dat b/Example/1_H2O/psi4/CMA_0B/Redundants/manual_submission/Step2/Disps/4/input.dat deleted file mode 100644 index 41dc8e60..00000000 --- a/Example/1_H2O/psi4/CMA_0B/Redundants/manual_submission/Step2/Disps/4/input.dat +++ /dev/null @@ -1,24 +0,0 @@ -# o-Benzyne preliminary computations - -memory 14 gb - -molecule { - 0 1 - units bohr - H -0.0000000000 -1.4190195595 0.9944761964 - O 0.0000000000 -0.0000000000 -0.1226087728 - H 0.0000000000 1.4190195595 0.9944761964 -} - -set { - basis cc-pvtz - reference rhf - e_convergence 10 - d_convergence 10 - r_convergence 8 - maxiter 300 - freeze_core True -} - -e, wfn = energy('ccsd(t)', return_wfn = True) -psi4.print_out('Giraffe The Energy is %.12f \n'%(e)) diff --git a/Example/1_H2O/psi4/CMA_0B/Redundants/manual_submission/Step2/Disps/5/ijk.dat b/Example/1_H2O/psi4/CMA_0B/Redundants/manual_submission/Step2/Disps/5/ijk.dat deleted file mode 100644 index 502f5c85..00000000 --- a/Example/1_H2O/psi4/CMA_0B/Redundants/manual_submission/Step2/Disps/5/ijk.dat +++ /dev/null @@ -1,85 +0,0 @@ -Total number of IJK combinations =: 20 -Num. of IJK with (Gi,Gj,Gk)=(0,0,0) =: 4 - thread 0: first_ijk=0, last_ijk=0 - thread 1: first_ijk=1, last_ijk=1 - thread 2: first_ijk=2, last_ijk=2 - thread 3: first_ijk=3, last_ijk=3 -Num. of IJK with (Gi,Gj,Gk)=(0,0,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,0,2) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,0,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,1,0) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,1,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,1,2) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,1,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,2,0) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,2,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,2,2) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,2,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,3,0) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,3,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,3,2) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,3,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,0,0) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,0,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,0,2) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,0,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,1,0) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,1,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,1,2) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,1,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,2,0) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,2,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,2,2) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,2,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,3,0) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,3,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,3,2) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,3,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(2,0,0) =: 3 - thread 0: first_ijk=0, last_ijk=0 - thread 1: first_ijk=1, last_ijk=1 - thread 2: first_ijk=2, last_ijk=2 -Num. of IJK with (Gi,Gj,Gk)=(2,0,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(2,0,2) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(2,0,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(2,1,0) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(2,1,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(2,1,2) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(2,1,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(2,2,0) =: 2 - thread 0: first_ijk=0, last_ijk=0 - thread 1: first_ijk=1, last_ijk=1 -Num. of IJK with (Gi,Gj,Gk)=(2,2,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(2,2,2) =: 1 - thread 0: first_ijk=0, last_ijk=0 -Num. of IJK with (Gi,Gj,Gk)=(2,2,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(2,3,0) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(2,3,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(2,3,2) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(2,3,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(3,0,0) =: 3 - thread 0: first_ijk=0, last_ijk=0 - thread 1: first_ijk=1, last_ijk=1 - thread 2: first_ijk=2, last_ijk=2 -Num. of IJK with (Gi,Gj,Gk)=(3,0,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(3,0,2) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(3,0,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(3,1,0) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(3,1,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(3,1,2) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(3,1,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(3,2,0) =: 2 - thread 0: first_ijk=0, last_ijk=0 - thread 1: first_ijk=1, last_ijk=1 -Num. of IJK with (Gi,Gj,Gk)=(3,2,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(3,2,2) =: 1 - thread 0: first_ijk=0, last_ijk=0 -Num. of IJK with (Gi,Gj,Gk)=(3,2,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(3,3,0) =: 2 - thread 0: first_ijk=0, last_ijk=0 - thread 1: first_ijk=1, last_ijk=1 -Num. of IJK with (Gi,Gj,Gk)=(3,3,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(3,3,2) =: 1 - thread 0: first_ijk=0, last_ijk=0 -Num. of IJK with (Gi,Gj,Gk)=(3,3,3) =: 1 - thread 0: first_ijk=0, last_ijk=0 diff --git a/Example/1_H2O/psi4/CMA_0B/Redundants/manual_submission/Step2/Disps/5/input.dat b/Example/1_H2O/psi4/CMA_0B/Redundants/manual_submission/Step2/Disps/5/input.dat deleted file mode 100644 index 005fe2c2..00000000 --- a/Example/1_H2O/psi4/CMA_0B/Redundants/manual_submission/Step2/Disps/5/input.dat +++ /dev/null @@ -1,24 +0,0 @@ -# o-Benzyne preliminary computations - -memory 14 gb - -molecule { - 0 1 - units bohr - H 0.0000000000 -1.4302315031 0.9973718515 - O 0.0000000000 0.0000000000 -0.1284000831 - H 0.0000000000 1.4302315031 0.9973718515 -} - -set { - basis cc-pvtz - reference rhf - e_convergence 10 - d_convergence 10 - r_convergence 8 - maxiter 300 - freeze_core True -} - -e, wfn = energy('ccsd(t)', return_wfn = True) -psi4.print_out('Giraffe The Energy is %.12f \n'%(e)) diff --git a/Example/1_H2O/psi4/CMA_0B/Redundants/manual_submission/Step2/Disps/6/ijk.dat b/Example/1_H2O/psi4/CMA_0B/Redundants/manual_submission/Step2/Disps/6/ijk.dat deleted file mode 100644 index c7020b85..00000000 --- a/Example/1_H2O/psi4/CMA_0B/Redundants/manual_submission/Step2/Disps/6/ijk.dat +++ /dev/null @@ -1,21 +0,0 @@ -Total number of IJK combinations =: 20 -Num. of IJK with (Gi,Gj,Gk)=(0,0,0) =: 10 - thread 0: first_ijk=0, last_ijk=2 - thread 1: first_ijk=3, last_ijk=5 - thread 2: first_ijk=6, last_ijk=7 - thread 3: first_ijk=8, last_ijk=9 -Num. of IJK with (Gi,Gj,Gk)=(0,0,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,1,0) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,1,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,0,0) =: 6 - thread 0: first_ijk=0, last_ijk=1 - thread 1: first_ijk=2, last_ijk=3 - thread 2: first_ijk=4, last_ijk=4 - thread 3: first_ijk=5, last_ijk=5 -Num. of IJK with (Gi,Gj,Gk)=(1,0,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,1,0) =: 3 - thread 0: first_ijk=0, last_ijk=0 - thread 1: first_ijk=1, last_ijk=1 - thread 2: first_ijk=2, last_ijk=2 -Num. of IJK with (Gi,Gj,Gk)=(1,1,1) =: 1 - thread 0: first_ijk=0, last_ijk=0 diff --git a/Example/1_H2O/psi4/CMA_0B/Redundants/manual_submission/Step2/Disps/6/input.dat b/Example/1_H2O/psi4/CMA_0B/Redundants/manual_submission/Step2/Disps/6/input.dat deleted file mode 100644 index a05aa3b3..00000000 --- a/Example/1_H2O/psi4/CMA_0B/Redundants/manual_submission/Step2/Disps/6/input.dat +++ /dev/null @@ -1,24 +0,0 @@ -# o-Benzyne preliminary computations - -memory 14 gb - -molecule { - 0 1 - units bohr - H 0.0000000000 -1.4221446069 0.9939633569 - O 0.0000000000 -0.0049723254 -0.1254971809 - H 0.0000000000 1.4271169322 0.9978774440 -} - -set { - basis cc-pvtz - reference rhf - e_convergence 10 - d_convergence 10 - r_convergence 8 - maxiter 300 - freeze_core True -} - -e, wfn = energy('ccsd(t)', return_wfn = True) -psi4.print_out('Giraffe The Energy is %.12f \n'%(e)) diff --git a/Example/1_H2O/psi4/CMA_0B/Redundants/manual_submission/Step2/Disps/7/ijk.dat b/Example/1_H2O/psi4/CMA_0B/Redundants/manual_submission/Step2/Disps/7/ijk.dat deleted file mode 100644 index c7020b85..00000000 --- a/Example/1_H2O/psi4/CMA_0B/Redundants/manual_submission/Step2/Disps/7/ijk.dat +++ /dev/null @@ -1,21 +0,0 @@ -Total number of IJK combinations =: 20 -Num. of IJK with (Gi,Gj,Gk)=(0,0,0) =: 10 - thread 0: first_ijk=0, last_ijk=2 - thread 1: first_ijk=3, last_ijk=5 - thread 2: first_ijk=6, last_ijk=7 - thread 3: first_ijk=8, last_ijk=9 -Num. of IJK with (Gi,Gj,Gk)=(0,0,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,1,0) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,1,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,0,0) =: 6 - thread 0: first_ijk=0, last_ijk=1 - thread 1: first_ijk=2, last_ijk=3 - thread 2: first_ijk=4, last_ijk=4 - thread 3: first_ijk=5, last_ijk=5 -Num. of IJK with (Gi,Gj,Gk)=(1,0,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,1,0) =: 3 - thread 0: first_ijk=0, last_ijk=0 - thread 1: first_ijk=1, last_ijk=1 - thread 2: first_ijk=2, last_ijk=2 -Num. of IJK with (Gi,Gj,Gk)=(1,1,1) =: 1 - thread 0: first_ijk=0, last_ijk=0 diff --git a/Example/1_H2O/psi4/CMA_0B/Redundants/manual_submission/Step2/Disps/7/input.dat b/Example/1_H2O/psi4/CMA_0B/Redundants/manual_submission/Step2/Disps/7/input.dat deleted file mode 100644 index 1500114d..00000000 --- a/Example/1_H2O/psi4/CMA_0B/Redundants/manual_submission/Step2/Disps/7/input.dat +++ /dev/null @@ -1,24 +0,0 @@ -# o-Benzyne preliminary computations - -memory 14 gb - -molecule { - 0 1 - units bohr - H -0.0000000000 -1.4271169322 0.9978774440 - O 0.0000000000 0.0049723254 -0.1254971809 - H 0.0000000000 1.4221446069 0.9939633569 -} - -set { - basis cc-pvtz - reference rhf - e_convergence 10 - d_convergence 10 - r_convergence 8 - maxiter 300 - freeze_core True -} - -e, wfn = energy('ccsd(t)', return_wfn = True) -psi4.print_out('Giraffe The Energy is %.12f \n'%(e)) diff --git a/Example/1_H2O/psi4/CMA_0B/Redundants/manual_submission/Step2/template.dat b/Example/1_H2O/psi4/CMA_0B/Redundants/manual_submission/Step2/template.dat deleted file mode 100644 index 61774f2e..00000000 --- a/Example/1_H2O/psi4/CMA_0B/Redundants/manual_submission/Step2/template.dat +++ /dev/null @@ -1,21 +0,0 @@ -# o-Benzyne preliminary computations - -memory 14 gb - -molecule { - 0 1 - units bohr -} - -set { - basis cc-pvtz - reference rhf - e_convergence 10 - d_convergence 10 - r_convergence 8 - maxiter 300 - freeze_core True -} - -e, wfn = energy('ccsd(t)', return_wfn = True) -psi4.print_out('Giraffe The Energy is %.12f \n'%(e)) diff --git a/Example/1_H2O/psi4/CMA_0B/Redundants/manual_submission/Step2/zmat b/Example/1_H2O/psi4/CMA_0B/Redundants/manual_submission/Step2/zmat deleted file mode 100644 index b3d3a44a..00000000 --- a/Example/1_H2O/psi4/CMA_0B/Redundants/manual_submission/Step2/zmat +++ /dev/null @@ -1,11 +0,0 @@ -ZMAT begin -1 2 -2 3 -ZMAT end - -cart begin - H -0.00000000 -1.42462540 0.99592408 - O 0.00000000 0.00000000 -0.12550454 - H -0.00000000 1.42462540 0.99592408 -cart end - diff --git a/Example/1_H2O/psi4/CMA_0B/Redundants/manual_submission/Step3/Disps/1/ijk.dat b/Example/1_H2O/psi4/CMA_0B/Redundants/manual_submission/Step3/Disps/1/ijk.dat deleted file mode 100644 index 502f5c85..00000000 --- a/Example/1_H2O/psi4/CMA_0B/Redundants/manual_submission/Step3/Disps/1/ijk.dat +++ /dev/null @@ -1,85 +0,0 @@ -Total number of IJK combinations =: 20 -Num. of IJK with (Gi,Gj,Gk)=(0,0,0) =: 4 - thread 0: first_ijk=0, last_ijk=0 - thread 1: first_ijk=1, last_ijk=1 - thread 2: first_ijk=2, last_ijk=2 - thread 3: first_ijk=3, last_ijk=3 -Num. of IJK with (Gi,Gj,Gk)=(0,0,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,0,2) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,0,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,1,0) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,1,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,1,2) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,1,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,2,0) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,2,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,2,2) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,2,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,3,0) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,3,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,3,2) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,3,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,0,0) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,0,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,0,2) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,0,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,1,0) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,1,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,1,2) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,1,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,2,0) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,2,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,2,2) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,2,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,3,0) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,3,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,3,2) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,3,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(2,0,0) =: 3 - thread 0: first_ijk=0, last_ijk=0 - thread 1: first_ijk=1, last_ijk=1 - thread 2: first_ijk=2, last_ijk=2 -Num. of IJK with (Gi,Gj,Gk)=(2,0,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(2,0,2) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(2,0,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(2,1,0) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(2,1,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(2,1,2) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(2,1,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(2,2,0) =: 2 - thread 0: first_ijk=0, last_ijk=0 - thread 1: first_ijk=1, last_ijk=1 -Num. of IJK with (Gi,Gj,Gk)=(2,2,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(2,2,2) =: 1 - thread 0: first_ijk=0, last_ijk=0 -Num. of IJK with (Gi,Gj,Gk)=(2,2,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(2,3,0) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(2,3,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(2,3,2) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(2,3,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(3,0,0) =: 3 - thread 0: first_ijk=0, last_ijk=0 - thread 1: first_ijk=1, last_ijk=1 - thread 2: first_ijk=2, last_ijk=2 -Num. of IJK with (Gi,Gj,Gk)=(3,0,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(3,0,2) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(3,0,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(3,1,0) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(3,1,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(3,1,2) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(3,1,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(3,2,0) =: 2 - thread 0: first_ijk=0, last_ijk=0 - thread 1: first_ijk=1, last_ijk=1 -Num. of IJK with (Gi,Gj,Gk)=(3,2,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(3,2,2) =: 1 - thread 0: first_ijk=0, last_ijk=0 -Num. of IJK with (Gi,Gj,Gk)=(3,2,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(3,3,0) =: 2 - thread 0: first_ijk=0, last_ijk=0 - thread 1: first_ijk=1, last_ijk=1 -Num. of IJK with (Gi,Gj,Gk)=(3,3,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(3,3,2) =: 1 - thread 0: first_ijk=0, last_ijk=0 -Num. of IJK with (Gi,Gj,Gk)=(3,3,3) =: 1 - thread 0: first_ijk=0, last_ijk=0 diff --git a/Example/1_H2O/psi4/CMA_0B/Redundants/manual_submission/Step3/Disps/1/input.dat b/Example/1_H2O/psi4/CMA_0B/Redundants/manual_submission/Step3/Disps/1/input.dat deleted file mode 100644 index 6efb90f8..00000000 --- a/Example/1_H2O/psi4/CMA_0B/Redundants/manual_submission/Step3/Disps/1/input.dat +++ /dev/null @@ -1,24 +0,0 @@ -# o-Benzyne preliminary computations - -memory 14 gb - -molecule { - 0 1 - units bohr - H -0.0000000000 -1.4246254000 0.9959240800 - O 0.0000000000 0.0000000000 -0.1255045400 - H -0.0000000000 1.4246254000 0.9959240800 -} - -set { - basis cc-pvtz - reference rhf - e_convergence 10 - d_convergence 10 - r_convergence 8 - maxiter 300 - freeze_core True -} - -e, wfn = energy('ccsd(t)', return_wfn = True) -psi4.print_out('Giraffe The Energy is %.12f \n'%(e)) diff --git a/Example/1_H2O/psi4/CMA_0B/Redundants/manual_submission/Step3/Disps/1/output.dat b/Example/1_H2O/psi4/CMA_0B/Redundants/manual_submission/Step3/Disps/1/output.dat deleted file mode 100644 index ff1a421f..00000000 --- a/Example/1_H2O/psi4/CMA_0B/Redundants/manual_submission/Step3/Disps/1/output.dat +++ /dev/null @@ -1,533 +0,0 @@ - - ----------------------------------------------------------------------- - Psi4: An Open-Source Ab Initio Electronic Structure Package - Psi4 1.4a2.dev629 - - Git: Rev {master} 2938fc2 dirty - - - D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, - M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, - A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, - R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, - J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, - B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, - K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, - F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, - J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 - - Additional Code Authors - E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, - J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, - P. Verma, and M. H. Lechner - - Previous Authors, Complete List of Code Contributors, - and Citations for Specific Modules - https://github.com/psi4/psi4/blob/master/codemeta.json - https://github.com/psi4/psi4/graphs/contributors - http://psicode.org/psi4manual/master/introduction.html#citing-psifour - - ----------------------------------------------------------------------- - - - Psi4 started on: Monday, 24 October 2022 02:59PM - - Process ID: 161523 - Host: n070 - PSIDATADIR: /opt/psi/4/master/share/psi4 - Memory: 500.0 MiB - Threads: 4 - - ==> Input File <== - --------------------------------------------------------------------------- -# o-Benzyne preliminary computations - -memory 14 gb - -molecule { - 0 1 - units bohr - H -0.0000000000 -1.4246254000 0.9959240800 - O 0.0000000000 0.0000000000 -0.1255045400 - H -0.0000000000 1.4246254000 0.9959240800 -} - -set { - basis cc-pvtz - reference rhf - e_convergence 10 - d_convergence 10 - r_convergence 8 - maxiter 300 - freeze_core True -} - -e, wfn = energy('ccsd(t)', return_wfn = True) -psi4.print_out('Giraffe The Energy is %.12f \n'%(e)) --------------------------------------------------------------------------- - - Memory set to 13.039 GiB by Python driver. - -Scratch directory: /tmp/795504.1.gen5.q/ - -*** tstart() called on n070 -*** at Mon Oct 24 14:59:12 2022 - - => Loading Basis Set <= - - Name: CC-PVTZ - Role: ORBITAL - Keyword: BASIS - atoms 1, 3 entry H line 23 file /opt/psi/4/master/share/psi4/basis/cc-pvtz.gbs - atoms 2 entry O line 262 file /opt/psi/4/master/share/psi4/basis/cc-pvtz.gbs - - - --------------------------------------------------------- - SCF - by Justin Turney, Rob Parrish, Andy Simmonett - and Daniel G. A. Smith - RHF Reference - 4 Threads, 13351 MiB Core - --------------------------------------------------------- - - ==> Geometry <== - - Molecular point group: c2v - Full point group: C2v - - Geometry (in Bohr), charge = 0, multiplicity = 1: - - Center X Y Z Mass - ------------ ----------------- ----------------- ----------------- ----------------- - H 0.000000000000 -1.424625400000 0.995924078091 1.007825032230 - O 0.000000000000 0.000000000000 -0.125504541909 15.994914619570 - H -0.000000000000 1.424625400000 0.995924078091 1.007825032230 - - Running in c2v symmetry. - - Rotational constants: A = 26.74122 B = 14.71559 C = 9.49212 [cm^-1] - Rotational constants: A = 801681.62459 B = 441162.33894 C = 284566.48700 [MHz] - Nuclear repulsion = 9.175865170715298 - - Charge = 0 - Multiplicity = 1 - Electrons = 10 - Nalpha = 5 - Nbeta = 5 - - ==> Algorithm <== - - SCF Algorithm Type is PK. - DIIS enabled. - MOM disabled. - Fractional occupation disabled. - Guess Type is SAD. - Energy threshold = 1.00e-10 - Density threshold = 1.00e-10 - Integral threshold = 0.00e+00 - - ==> Primary Basis <== - - Basis Set: CC-PVTZ - Blend: CC-PVTZ - Number of shells: 22 - Number of basis function: 58 - Number of Cartesian functions: 65 - Spherical Harmonics?: true - Max angular momentum: 3 - - ==> Integral Setup <== - - Using in-core PK algorithm. - Calculation information: - Number of atoms: 3 - Number of AO shells: 22 - Number of primitives: 42 - Number of atomic orbitals: 65 - Number of basis functions: 58 - - Integral cutoff 1.00e-12 - Number of threads: 4 - - Performing in-core PK - Using 2929232 doubles for integral storage. - We computed 43467 shell quartets total. - Whereas there are 32131 unique shell quartets. - 35.28 percent of shell quartets recomputed by reordering. - - ==> DiskJK: Disk-Based J/K Matrices <== - - J tasked: Yes - K tasked: Yes - wK tasked: No - Memory [MiB]: 10013 - Schwarz Cutoff: 1E-12 - - OpenMP threads: 4 - - Minimum eigenvalue in the overlap matrix is 2.2512814586E-03. - Reciprocal condition number of the overlap matrix is 5.1641568133E-04. - Using symmetric orthogonalization. - - ==> Pre-Iterations <== - - SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). - - ------------------------- - Irrep Nso Nmo - ------------------------- - A1 23 23 - A2 7 7 - B1 11 11 - B2 17 17 - ------------------------- - Total 58 58 - ------------------------- - - ==> Iterations <== - - Total Energy Delta E RMS |[F,P]| - - @RHF iter SAD: -75.49984560216008 -7.54998e+01 0.00000e+00 - @RHF iter 1: -75.97838441582422 -4.78539e-01 1.43650e-02 DIIS - @RHF iter 2: -76.03096649682797 -5.25821e-02 9.29043e-03 DIIS - @RHF iter 3: -76.05653006434191 -2.55636e-02 6.93793e-04 DIIS - @RHF iter 4: -76.05691983418866 -3.89770e-04 1.69847e-04 DIIS - @RHF iter 5: -76.05694457289381 -2.47387e-05 3.51917e-05 DIIS - @RHF iter 6: -76.05694613288351 -1.55999e-06 6.79625e-06 DIIS - @RHF iter 7: -76.05694619215595 -5.92724e-08 1.07780e-06 DIIS - @RHF iter 8: -76.05694619337250 -1.21655e-09 1.64313e-07 DIIS - @RHF iter 9: -76.05694619340150 -2.90044e-11 4.59078e-08 DIIS - @RHF iter 10: -76.05694619340386 -2.35900e-12 6.00155e-09 DIIS - @RHF iter 11: -76.05694619340397 -1.13687e-13 8.43089e-10 DIIS - @RHF iter 12: -76.05694619340396 1.42109e-14 1.36270e-10 DIIS - @RHF iter 13: -76.05694619340400 -4.26326e-14 1.63432e-11 DIIS - Energy and wave function converged. - - - ==> Post-Iterations <== - - Orbital Energies [Eh] - --------------------- - - Doubly Occupied: - - 1A1 -20.555585 2A1 -1.345240 1B2 -0.706805 - 3A1 -0.579155 1B1 -0.504608 - - Virtual: - - 4A1 0.141864 2B2 0.204046 3B2 0.541748 - 5A1 0.604355 6A1 0.667973 2B1 0.787211 - 7A1 0.795792 4B2 0.805753 1A2 0.862648 - 3B1 0.951096 8A1 1.134430 5B2 1.198540 - 6B2 1.522759 9A1 1.564981 4B1 2.040301 - 7B2 2.054866 2A2 2.063150 10A1 2.172450 - 11A1 2.233608 12A1 2.584358 8B2 2.964767 - 5B1 3.346986 13A1 3.485413 3A2 3.588113 - 9B2 3.659077 6B1 3.797563 10B2 3.876436 - 14A1 3.886771 4A2 3.963406 7B1 4.016813 - 11B2 4.072642 15A1 4.191150 5A2 4.305823 - 16A1 4.374839 12B2 4.594262 8B1 4.682100 - 13B2 4.861668 17A1 5.157033 18A1 5.250132 - 14B2 5.523814 9B1 6.051625 19A1 6.574639 - 10B1 6.913903 6A2 6.937808 11B1 7.004305 - 20A1 7.017380 15B2 7.036960 21A1 7.176102 - 7A2 7.235069 22A1 7.449053 16B2 7.793111 - 17B2 8.286764 23A1 12.836801 - - Final Occupation by Irrep: - A1 A2 B1 B2 - DOCC [ 3, 0, 1, 1 ] - - @RHF Final Energy: -76.05694619340400 - - => Energetics <= - - Nuclear Repulsion Energy = 9.1758651707152978 - One-Electron Energy = -123.0828375213169750 - Two-Electron Energy = 37.8500261571976750 - Total Energy = -76.0569461934040021 - -Computation Completed - - -Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] - -Properties computed using the SCF density matrix - - Nuclear Dipole Moment: [e a0] - X: 0.0000 Y: 0.0000 Z: 0.9878 - - Electronic Dipole Moment: [e a0] - X: 0.0000 Y: 0.0000 Z: -0.1846 - - Dipole Moment: [e a0] - X: 0.0000 Y: 0.0000 Z: 0.8032 Total: 0.8032 - - Dipole Moment: [D] - X: 0.0000 Y: 0.0000 Z: 2.0416 Total: 2.0416 - - -*** tstop() called on n070 at Mon Oct 24 14:59:13 2022 -Module time: - user time = 3.55 seconds = 0.06 minutes - system time = 0.05 seconds = 0.00 minutes - total time = 1 seconds = 0.02 minutes -Total time: - user time = 3.55 seconds = 0.06 minutes - system time = 0.05 seconds = 0.00 minutes - total time = 1 seconds = 0.02 minutes - MINTS: Wrapper to libmints. - by Justin Turney - - Calculation information: - Number of threads: 4 - Number of atoms: 3 - Number of AO shells: 22 - Number of SO shells: 16 - Number of primitives: 42 - Number of atomic orbitals: 65 - Number of basis functions: 58 - - Number of irreps: 4 - Integral cutoff 0.00e+00 - Number of functions per irrep: [ 23 7 11 17 ] - - OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals - stored in file 35. - - Computing two-electron integrals...done - Computed 360572 non-zero two-electron integrals. - Stored in file 33. - - -*** tstart() called on n070 -*** at Mon Oct 24 14:59:13 2022 - - - Wfn Parameters: - -------------------- - Wavefunction = CCSD_T - Number of irreps = 4 - Number of MOs = 58 - Number of active MOs = 57 - AO-Basis = NONE - Semicanonical = false - Reference = RHF - Print Level = 1 - - IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR - ----- ----- ------ ------ ------ ------ ------ - A1 23 1 2 0 20 0 - A2 7 0 0 0 7 0 - B1 11 0 1 0 10 0 - B2 17 0 1 0 16 0 - Transforming integrals... - IWL integrals will be deleted. - (OO|OO)... - Presorting SO-basis two-electron integrals. - Sorting File: SO Ints (nn|nn) nbuckets = 1 - Transforming the one-electron integrals and constructing Fock matrices - Starting first half-transformation. - Sorting half-transformed integrals. - First half integral transformation complete. - Starting second half-transformation. - Two-electron integral transformation complete. - (OO|OV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (OO|VV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (OV|OO)... - Starting first half-transformation. - Sorting half-transformed integrals. - First half integral transformation complete. - Starting second half-transformation. - Two-electron integral transformation complete. - (OV|OV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (OV|VV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (VV|OO)... - Starting first half-transformation. - Sorting half-transformed integrals. - First half integral transformation complete. - Starting second half-transformation. - Two-electron integral transformation complete. - (VV|OV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (VV|VV)... - Starting second half-transformation. - Two-electron integral transformation complete. - Frozen core energy = -61.31166475271053 - - Size of irrep 0 of integrals: 0.648 (MW) / 5.184 (MB) - Size of irrep 1 of integrals: 0.360 (MW) / 2.880 (MB) - Size of irrep 2 of integrals: 0.389 (MW) / 3.115 (MB) - Size of irrep 3 of integrals: 0.608 (MW) / 4.867 (MB) - Total: 2.006 (MW) / 16.046 (MB) - - Size of irrep 0 of integrals: 0.053 (MW) / 0.425 (MB) - Size of irrep 1 of integrals: 0.024 (MW) / 0.192 (MB) - Size of irrep 2 of integrals: 0.029 (MW) / 0.235 (MB) - Size of irrep 3 of integrals: 0.046 (MW) / 0.368 (MB) - Total: 0.152 (MW) / 1.220 (MB) - - Size of irrep 0 of tijab amplitudes: 0.005 (MW) / 0.039 (MB) - Size of irrep 1 of tijab amplitudes: 0.001 (MW) / 0.010 (MB) - Size of irrep 2 of tijab amplitudes: 0.002 (MW) / 0.020 (MB) - Size of irrep 3 of tijab amplitudes: 0.003 (MW) / 0.025 (MB) - Total: 0.012 (MW) / 0.093 (MB) - - Nuclear Rep. energy = 9.17586517071530 - SCF energy = -76.05694619340400 - One-electron energy = -41.57067770841164 - Two-electron energy = 17.64953109700307 - Reference energy = -76.05694619340380 - -*** tstop() called on n070 at Mon Oct 24 14:59:14 2022 -Module time: - user time = 0.42 seconds = 0.01 minutes - system time = 0.10 seconds = 0.00 minutes - total time = 1 seconds = 0.02 minutes -Total time: - user time = 4.36 seconds = 0.07 minutes - system time = 0.16 seconds = 0.00 minutes - total time = 2 seconds = 0.03 minutes - ************************** - * * - * CCENERGY * - * * - ************************** - - Nuclear Rep. energy (wfn) = 9.175865170715298 - SCF energy (wfn) = -76.056946193404002 - Reference energy (file100) = -76.056946193403803 - - Input parameters: - ----------------- - Wave function = CCSD_T - Reference wfn = RHF - Brueckner = No - Memory (Mbytes) = 14000.0 - Maxiter = 300 - R_Convergence = 1.0e-08 - E_Convergence = 1.0e-10 - Restart = Yes - DIIS = Yes - AO Basis = NONE - ABCD = NEW - Cache Level = 2 - Cache Type = LOW - Print Level = 1 - Num. of threads = 4 - # Amps to Print = 10 - Print MP2 Amps? = No - Analyze T2 Amps = No - Print Pair Ener = No - Local CC = No - SCS-MP2 = False - SCSN-MP2 = False - SCS-CCSD = False - -MP2 correlation energy -0.2617111539921139 - Solving CC Amplitude Equations - ------------------------------ - Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag - ---- --------------------- --------- ---------- ---------- ---------- -------- - 0 -0.261711153992114 0.000e+00 0.000000 0.000000 0.000000 0.116210 - 1 -0.262027959170023 2.912e-02 0.005707 0.009297 0.009297 0.119871 - 2 -0.266874495062261 1.004e-02 0.005905 0.009456 0.009456 0.124553 - 3 -0.267584649606283 3.225e-03 0.006493 0.010594 0.010594 0.126205 - 4 -0.267576929915734 6.557e-04 0.006531 0.010686 0.010686 0.126413 - 5 -0.267598849025209 2.070e-04 0.006551 0.010776 0.010776 0.126461 - 6 -0.267599392081675 6.175e-05 0.006557 0.010812 0.010812 0.126457 - 7 -0.267599477275411 1.982e-05 0.006560 0.010828 0.010828 0.126456 - 8 -0.267599166329532 5.098e-06 0.006561 0.010833 0.010833 0.126455 - 9 -0.267599077305756 1.048e-06 0.006561 0.010833 0.010833 0.126455 - 10 -0.267599090227977 2.347e-07 0.006561 0.010833 0.010833 0.126455 - 11 -0.267599088923969 4.559e-08 0.006561 0.010834 0.010834 0.126455 - 12 -0.267599090549703 1.010e-08 0.006561 0.010834 0.010834 0.126455 - 13 -0.267599090587878 2.426e-09 0.006561 0.010834 0.010834 0.126455 - 14 -0.267599090597044 6.036e-10 0.006561 0.010834 0.010834 0.126455 - - Iterations converged. - - - Largest TIA Amplitudes: - 2 27 -0.0075232754 - 1 0 0.0058497681 - 3 41 -0.0058208327 - 2 28 -0.0049346779 - 1 3 -0.0045601107 - 1 5 -0.0041865631 - 0 2 -0.0040247505 - 1 2 0.0038579510 - 3 46 -0.0038475697 - 1 11 -0.0037850582 - - Largest TIjAb Amplitudes: - 2 2 27 27 -0.0476609522 - 1 1 2 2 -0.0295849536 - 3 3 38 38 -0.0270795588 - 1 2 2 27 0.0259253229 - 2 1 27 2 0.0259253229 - 3 3 1 1 -0.0253314480 - 3 3 39 39 -0.0226715320 - 2 3 27 39 0.0222651857 - 3 2 39 27 0.0222651857 - 1 1 38 38 -0.0221567795 - - SCF energy (wfn) = -76.056946193404002 - Reference energy (file100) = -76.056946193403803 - - Opposite-spin MP2 correlation energy = -0.198148415814943 - Same-spin MP2 correlation energy = -0.063562738177171 - Singles MP2 correlation energy = -0.000000000000000 - MP2 correlation energy = -0.261711153992114 - * MP2 total energy = -76.318657347395913 - - Opposite-spin CCSD correlation energy = -0.210925239256676 - Same-spin CCSD correlation energy = -0.056673851340368 - Singles CCSD correlation energy = 0.000000000000000 - CCSD correlation energy = -0.267599090597044 - * CCSD total energy = -76.324545284000848 - - ************************** - * * - * CCTRIPLES * - * * - ************************** - - - Wave function = CCSD_T - Reference wfn = RHF - - Nuclear Rep. energy (wfn) = 9.175865170715298 - SCF energy (wfn) = -76.056946193404002 - Reference energy (file100) = -76.056946193403803 - CCSD energy (file100) = -0.267599090597044 - Total CCSD energy (file100) = -76.324545284000848 - - Number of ijk index combinations: 20 - Memory available in words : 1750000000 - ~Words needed per explicit thread: 32000 - Number of threads for explicit ijk threading: 4 - - MKL num_threads set to 1 for explicit threading. - - (T) energy = -0.007671234894980 - * CCSD(T) total energy = -76.332216518895819 - -Giraffe The Energy is -76.332216518896 - - Psi4 stopped on: Monday, 24 October 2022 02:59PM - Psi4 wall time for execution: 0:00:06.11 - -*** Psi4 exiting successfully. Buy a developer a beer! diff --git a/Example/1_H2O/psi4/CMA_0B/Redundants/manual_submission/Step3/Disps/1/timer.dat b/Example/1_H2O/psi4/CMA_0B/Redundants/manual_submission/Step3/Disps/1/timer.dat deleted file mode 100644 index 23fdab1c..00000000 --- a/Example/1_H2O/psi4/CMA_0B/Redundants/manual_submission/Step3/Disps/1/timer.dat +++ /dev/null @@ -1,92 +0,0 @@ - -Host: n070 - -Timers On : Mon Oct 24 14:59:09 2022 -Timers Off: Mon Oct 24 14:59:18 2022 - -Wall Time: 8.15 seconds - - Time (seconds) -Module User System Wall Calls -Total PK formation time : 1.350u 0.000s 0.382w 1 calls -HF: Form core H : 0.083u 0.017s 0.013w 1 calls -HF: Form S/X : 0.000u 0.000s 0.001w 1 calls -HF: Guess : 2.583u 0.050s 0.413w 1 calls -SAD Guess : 2.433u 0.050s 0.392w 1 calls -HF: Form G : 0.367u 0.000s 0.058w 14 calls -JK: D : 0.000u 0.000s 0.000w 14 calls -JK: USO2AO : 0.017u 0.000s 0.001w 14 calls -JK: JK : 0.333u 0.000s 0.055w 14 calls -PK computes JK : 0.333u 0.000s 0.055w 14 calls -JK: AO2USO : 0.017u 0.000s 0.001w 14 calls -HF: Form F : 0.000u 0.000s 0.000w 14 calls -HF: Form D : 0.000u 0.000s 0.000w 14 calls -HF: DIIS : 0.017u 0.000s 0.010w 13 calls -DIISManager::add_entry : 0.000u 0.000s 0.002w 13 calls -DIISManager::extrapolate : 0.000u 0.000s 0.002w 13 calls -bMatrix setup : 0.000u 0.000s 0.001w 13 calls -bMatrix pseudoinverse : 0.000u 0.000s 0.001w 13 calls -New vector : 0.000u 0.000s 0.000w 13 calls -HF: Form C : 0.000u 0.000s 0.002w 13 calls -ccenergy : 12.117u 1.117s 3.349w 1 calls -F build : 0.100u 0.033s 0.036w 14 calls -Wmbej build : 0.267u 0.033s 0.065w 14 calls -C->Wmbej : 0.000u 0.000s 0.003w 14 calls -F->Wmbej : 0.117u 0.033s 0.038w 14 calls -E->Wmbej : 0.083u 0.000s 0.009w 14 calls -X->Wmbej : 0.050u 0.000s 0.012w 14 calls -Z : 0.000u 0.017s 0.008w 14 calls -T2 Build : 1.500u 0.300s 0.260w 14 calls -BT2 : 0.950u 0.183s 0.173w 14 calls -ABCD:new : 0.950u 0.183s 0.173w 14 calls -ABCD:S : 0.133u 0.017s 0.029w 14 calls -ABCD:A : 0.133u 0.033s 0.028w 14 calls -ABCD:axpy : 0.617u 0.133s 0.109w 14 calls -FT2 : 0.083u 0.017s 0.010w 14 calls -WmbejT2 : 0.150u 0.050s 0.020w 14 calls -CT2 : 0.167u 0.017s 0.031w 14 calls -cctriples : 1.150u 0.067s 0.543w 1 calls -ET_RHF : 0.350u 0.017s 0.058w 1 calls - --------------------------------------------------------------------------------------- -Total PK formation time : 1.350u 0.000s 0.382w 1 calls -HF: Form core H : 0.083u 0.017s 0.013w 1 calls -HF: Form S/X : 0.000u 0.000s 0.001w 1 calls -HF: Guess : 2.583u 0.050s 0.413w 1 calls -| SAD Guess : 2.433u 0.050s 0.392w 1 calls -HF: Form G : 0.367u 0.000s 0.058w 14 calls -| JK: D : 0.000u 0.000s 0.000w 14 calls -| JK: USO2AO : 0.017u 0.000s 0.001w 14 calls -| JK: JK : 0.333u 0.000s 0.055w 14 calls -| | PK computes JK : 0.333u 0.000s 0.055w 14 calls -| JK: AO2USO : 0.017u 0.000s 0.001w 14 calls -HF: Form F : 0.000u 0.000s 0.000w 14 calls -HF: Form D : 0.000u 0.000s 0.000w 14 calls -HF: DIIS : 0.017u 0.000s 0.010w 13 calls -| DIISManager::add_entry : 0.000u 0.000s 0.002w 13 calls -| DIISManager::extrapolate : 0.000u 0.000s 0.002w 13 calls -| | bMatrix setup : 0.000u 0.000s 0.001w 13 calls -| | bMatrix pseudoinverse : 0.000u 0.000s 0.001w 13 calls -| | New vector : 0.000u 0.000s 0.000w 13 calls -HF: Form C : 0.000u 0.000s 0.002w 13 calls -ccenergy : 12.117u 1.117s 3.349w 1 calls -| F build : 0.100u 0.033s 0.036w 14 calls -| Wmbej build : 0.267u 0.033s 0.065w 14 calls -| | C->Wmbej : 0.000u 0.000s 0.003w 14 calls -| | F->Wmbej : 0.117u 0.033s 0.038w 14 calls -| | E->Wmbej : 0.083u 0.000s 0.009w 14 calls -| | X->Wmbej : 0.050u 0.000s 0.012w 14 calls -| Z : 0.000u 0.017s 0.008w 14 calls -| T2 Build : 1.500u 0.300s 0.260w 14 calls -| | BT2 : 0.950u 0.183s 0.173w 14 calls -| | | ABCD:new : 0.950u 0.183s 0.173w 14 calls -| | | | ABCD:S : 0.133u 0.017s 0.029w 14 calls -| | | | ABCD:A : 0.133u 0.033s 0.028w 14 calls -| | | | ABCD:axpy : 0.617u 0.133s 0.109w 14 calls -| | FT2 : 0.083u 0.017s 0.010w 14 calls -| | WmbejT2 : 0.150u 0.050s 0.020w 14 calls -| | CT2 : 0.167u 0.017s 0.031w 14 calls -cctriples : 1.150u 0.067s 0.543w 1 calls -| ET_RHF : 0.350u 0.017s 0.058w 1 calls - -************************************************************************************** diff --git a/Example/1_H2O/psi4/CMA_0B/Redundants/manual_submission/Step3/Disps/2/ijk.dat b/Example/1_H2O/psi4/CMA_0B/Redundants/manual_submission/Step3/Disps/2/ijk.dat deleted file mode 100644 index 502f5c85..00000000 --- a/Example/1_H2O/psi4/CMA_0B/Redundants/manual_submission/Step3/Disps/2/ijk.dat +++ /dev/null @@ -1,85 +0,0 @@ -Total number of IJK combinations =: 20 -Num. of IJK with (Gi,Gj,Gk)=(0,0,0) =: 4 - thread 0: first_ijk=0, last_ijk=0 - thread 1: first_ijk=1, last_ijk=1 - thread 2: first_ijk=2, last_ijk=2 - thread 3: first_ijk=3, last_ijk=3 -Num. of IJK with (Gi,Gj,Gk)=(0,0,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,0,2) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,0,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,1,0) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,1,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,1,2) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,1,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,2,0) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,2,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,2,2) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,2,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,3,0) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,3,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,3,2) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,3,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,0,0) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,0,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,0,2) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,0,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,1,0) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,1,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,1,2) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,1,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,2,0) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,2,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,2,2) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,2,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,3,0) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,3,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,3,2) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,3,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(2,0,0) =: 3 - thread 0: first_ijk=0, last_ijk=0 - thread 1: first_ijk=1, last_ijk=1 - thread 2: first_ijk=2, last_ijk=2 -Num. of IJK with (Gi,Gj,Gk)=(2,0,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(2,0,2) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(2,0,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(2,1,0) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(2,1,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(2,1,2) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(2,1,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(2,2,0) =: 2 - thread 0: first_ijk=0, last_ijk=0 - thread 1: first_ijk=1, last_ijk=1 -Num. of IJK with (Gi,Gj,Gk)=(2,2,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(2,2,2) =: 1 - thread 0: first_ijk=0, last_ijk=0 -Num. of IJK with (Gi,Gj,Gk)=(2,2,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(2,3,0) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(2,3,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(2,3,2) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(2,3,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(3,0,0) =: 3 - thread 0: first_ijk=0, last_ijk=0 - thread 1: first_ijk=1, last_ijk=1 - thread 2: first_ijk=2, last_ijk=2 -Num. of IJK with (Gi,Gj,Gk)=(3,0,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(3,0,2) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(3,0,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(3,1,0) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(3,1,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(3,1,2) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(3,1,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(3,2,0) =: 2 - thread 0: first_ijk=0, last_ijk=0 - thread 1: first_ijk=1, last_ijk=1 -Num. of IJK with (Gi,Gj,Gk)=(3,2,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(3,2,2) =: 1 - thread 0: first_ijk=0, last_ijk=0 -Num. of IJK with (Gi,Gj,Gk)=(3,2,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(3,3,0) =: 2 - thread 0: first_ijk=0, last_ijk=0 - thread 1: first_ijk=1, last_ijk=1 -Num. of IJK with (Gi,Gj,Gk)=(3,3,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(3,3,2) =: 1 - thread 0: first_ijk=0, last_ijk=0 -Num. of IJK with (Gi,Gj,Gk)=(3,3,3) =: 1 - thread 0: first_ijk=0, last_ijk=0 diff --git a/Example/1_H2O/psi4/CMA_0B/Redundants/manual_submission/Step3/Disps/2/input.dat b/Example/1_H2O/psi4/CMA_0B/Redundants/manual_submission/Step3/Disps/2/input.dat deleted file mode 100644 index 0f7254a8..00000000 --- a/Example/1_H2O/psi4/CMA_0B/Redundants/manual_submission/Step3/Disps/2/input.dat +++ /dev/null @@ -1,24 +0,0 @@ -# o-Benzyne preliminary computations - -memory 14 gb - -molecule { - 0 1 - units bohr - H 0.0000000000 -1.4297526393 0.9934268630 - O 0.0000000000 -0.0000000000 -0.1205101060 - H 0.0000000000 1.4297526393 0.9934268630 -} - -set { - basis cc-pvtz - reference rhf - e_convergence 10 - d_convergence 10 - r_convergence 8 - maxiter 300 - freeze_core True -} - -e, wfn = energy('ccsd(t)', return_wfn = True) -psi4.print_out('Giraffe The Energy is %.12f \n'%(e)) diff --git a/Example/1_H2O/psi4/CMA_0B/Redundants/manual_submission/Step3/Disps/2/output.dat b/Example/1_H2O/psi4/CMA_0B/Redundants/manual_submission/Step3/Disps/2/output.dat deleted file mode 100644 index aac51665..00000000 --- a/Example/1_H2O/psi4/CMA_0B/Redundants/manual_submission/Step3/Disps/2/output.dat +++ /dev/null @@ -1,533 +0,0 @@ - - ----------------------------------------------------------------------- - Psi4: An Open-Source Ab Initio Electronic Structure Package - Psi4 1.4a2.dev629 - - Git: Rev {master} 2938fc2 dirty - - - D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, - M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, - A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, - R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, - J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, - B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, - K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, - F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, - J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 - - Additional Code Authors - E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, - J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, - P. Verma, and M. H. Lechner - - Previous Authors, Complete List of Code Contributors, - and Citations for Specific Modules - https://github.com/psi4/psi4/blob/master/codemeta.json - https://github.com/psi4/psi4/graphs/contributors - http://psicode.org/psi4manual/master/introduction.html#citing-psifour - - ----------------------------------------------------------------------- - - - Psi4 started on: Monday, 24 October 2022 02:59PM - - Process ID: 7803 - Host: n077 - PSIDATADIR: /opt/psi/4/master/share/psi4 - Memory: 500.0 MiB - Threads: 4 - - ==> Input File <== - --------------------------------------------------------------------------- -# o-Benzyne preliminary computations - -memory 14 gb - -molecule { - 0 1 - units bohr - H 0.0000000000 -1.4297526393 0.9934268630 - O 0.0000000000 -0.0000000000 -0.1205101060 - H 0.0000000000 1.4297526393 0.9934268630 -} - -set { - basis cc-pvtz - reference rhf - e_convergence 10 - d_convergence 10 - r_convergence 8 - maxiter 300 - freeze_core True -} - -e, wfn = energy('ccsd(t)', return_wfn = True) -psi4.print_out('Giraffe The Energy is %.12f \n'%(e)) --------------------------------------------------------------------------- - - Memory set to 13.039 GiB by Python driver. - -Scratch directory: /tmp/795504.2.gen6.q/ - -*** tstart() called on n077 -*** at Mon Oct 24 14:59:07 2022 - - => Loading Basis Set <= - - Name: CC-PVTZ - Role: ORBITAL - Keyword: BASIS - atoms 1, 3 entry H line 23 file /opt/psi/4/master/share/psi4/basis/cc-pvtz.gbs - atoms 2 entry O line 262 file /opt/psi/4/master/share/psi4/basis/cc-pvtz.gbs - - - --------------------------------------------------------- - SCF - by Justin Turney, Rob Parrish, Andy Simmonett - and Daniel G. A. Smith - RHF Reference - 4 Threads, 13351 MiB Core - --------------------------------------------------------- - - ==> Geometry <== - - Molecular point group: c2v - Full point group: C2v - - Geometry (in Bohr), charge = 0, multiplicity = 1: - - Center X Y Z Mass - ------------ ----------------- ----------------- ----------------- ----------------- - H 0.000000000000 -1.429752639300 0.989270854263 1.007825032230 - O 0.000000000000 0.000000000000 -0.124666114737 15.994914619570 - H -0.000000000000 1.429752639300 0.989270854263 1.007825032230 - - Running in c2v symmetry. - - Rotational constants: A = 27.10212 B = 14.61024 C = 9.49283 [cm^-1] - Rotational constants: A = 812501.11467 B = 438003.90574 C = 284587.95114 [MHz] - Nuclear repulsion = 9.177442250434311 - - Charge = 0 - Multiplicity = 1 - Electrons = 10 - Nalpha = 5 - Nbeta = 5 - - ==> Algorithm <== - - SCF Algorithm Type is PK. - DIIS enabled. - MOM disabled. - Fractional occupation disabled. - Guess Type is SAD. - Energy threshold = 1.00e-10 - Density threshold = 1.00e-10 - Integral threshold = 0.00e+00 - - ==> Primary Basis <== - - Basis Set: CC-PVTZ - Blend: CC-PVTZ - Number of shells: 22 - Number of basis function: 58 - Number of Cartesian functions: 65 - Spherical Harmonics?: true - Max angular momentum: 3 - - ==> Integral Setup <== - - Using in-core PK algorithm. - Calculation information: - Number of atoms: 3 - Number of AO shells: 22 - Number of primitives: 42 - Number of atomic orbitals: 65 - Number of basis functions: 58 - - Integral cutoff 1.00e-12 - Number of threads: 4 - - Performing in-core PK - Using 2929232 doubles for integral storage. - We computed 43467 shell quartets total. - Whereas there are 32131 unique shell quartets. - 35.28 percent of shell quartets recomputed by reordering. - - ==> DiskJK: Disk-Based J/K Matrices <== - - J tasked: Yes - K tasked: Yes - wK tasked: No - Memory [MiB]: 10013 - Schwarz Cutoff: 1E-12 - - OpenMP threads: 4 - - Minimum eigenvalue in the overlap matrix is 2.2456298047E-03. - Reciprocal condition number of the overlap matrix is 5.1529959503E-04. - Using symmetric orthogonalization. - - ==> Pre-Iterations <== - - SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). - - ------------------------- - Irrep Nso Nmo - ------------------------- - A1 23 23 - A2 7 7 - B1 11 11 - B2 17 17 - ------------------------- - Total 58 58 - ------------------------- - - ==> Iterations <== - - Total Energy Delta E RMS |[F,P]| - - @RHF iter SAD: -75.49958246547348 -7.54996e+01 0.00000e+00 - @RHF iter 1: -75.97854473848278 -4.78962e-01 1.43642e-02 DIIS - @RHF iter 2: -76.03109899172595 -5.25543e-02 9.28030e-03 DIIS - @RHF iter 3: -76.05659738098460 -2.54984e-02 6.93094e-04 DIIS - @RHF iter 4: -76.05698718430075 -3.89803e-04 1.69551e-04 DIIS - @RHF iter 5: -76.05701186000508 -2.46757e-05 3.51183e-05 DIIS - @RHF iter 6: -76.05701341920536 -1.55920e-06 6.81100e-06 DIIS - @RHF iter 7: -76.05701347917001 -5.99646e-08 1.09264e-06 DIIS - @RHF iter 8: -76.05701348044036 -1.27035e-09 1.68835e-07 DIIS - @RHF iter 9: -76.05701348047137 -3.10081e-11 4.71630e-08 DIIS - @RHF iter 10: -76.05701348047405 -2.68585e-12 6.02384e-09 DIIS - @RHF iter 11: -76.05701348047407 -1.42109e-14 8.45213e-10 DIIS - @RHF iter 12: -76.05701348047408 -1.42109e-14 1.36131e-10 DIIS - @RHF iter 13: -76.05701348047404 4.26326e-14 1.65177e-11 DIIS - Energy and wave function converged. - - - ==> Post-Iterations <== - - Orbital Energies [Eh] - --------------------- - - Doubly Occupied: - - 1A1 -20.555247 2A1 -1.344962 1B2 -0.708072 - 3A1 -0.578073 1B1 -0.504441 - - Virtual: - - 4A1 0.142005 2B2 0.203955 3B2 0.542836 - 5A1 0.602471 6A1 0.668309 2B1 0.787320 - 7A1 0.798649 4B2 0.805413 1A2 0.861487 - 3B1 0.953532 8A1 1.133527 5B2 1.197057 - 6B2 1.524424 9A1 1.564200 4B1 2.037805 - 7B2 2.054834 2A2 2.064523 10A1 2.171528 - 11A1 2.234284 12A1 2.587261 8B2 2.963349 - 5B1 3.352471 13A1 3.488444 3A2 3.583588 - 9B2 3.655966 6B1 3.798682 10B2 3.876794 - 14A1 3.885327 4A2 3.961742 7B1 4.018160 - 11B2 4.074463 15A1 4.190874 5A2 4.309027 - 16A1 4.381633 12B2 4.585827 8B1 4.683149 - 13B2 4.861688 17A1 5.154393 18A1 5.250844 - 14B2 5.525901 9B1 6.049872 19A1 6.568411 - 10B1 6.917197 6A2 6.939537 11B1 7.002952 - 20A1 7.017225 15B2 7.050458 21A1 7.170208 - 7A2 7.234183 22A1 7.452624 16B2 7.791420 - 17B2 8.284053 23A1 12.844900 - - Final Occupation by Irrep: - A1 A2 B1 B2 - DOCC [ 3, 0, 1, 1 ] - - @RHF Final Energy: -76.05701348047404 - - => Energetics <= - - Nuclear Repulsion Energy = 9.1774422504343107 - One-Electron Energy = -123.0873212408864390 - Two-Electron Energy = 37.8528655099780877 - Total Energy = -76.0570134804740405 - -Computation Completed - - -Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] - -Properties computed using the SCF density matrix - - Nuclear Dipole Moment: [e a0] - X: 0.0000 Y: 0.0000 Z: 0.9812 - - Electronic Dipole Moment: [e a0] - X: 0.0000 Y: 0.0000 Z: -0.1817 - - Dipole Moment: [e a0] - X: 0.0000 Y: 0.0000 Z: 0.7995 Total: 0.7995 - - Dipole Moment: [D] - X: 0.0000 Y: 0.0000 Z: 2.0322 Total: 2.0322 - - -*** tstop() called on n077 at Mon Oct 24 14:59:08 2022 -Module time: - user time = 1.68 seconds = 0.03 minutes - system time = 0.02 seconds = 0.00 minutes - total time = 1 seconds = 0.02 minutes -Total time: - user time = 1.68 seconds = 0.03 minutes - system time = 0.02 seconds = 0.00 minutes - total time = 1 seconds = 0.02 minutes - MINTS: Wrapper to libmints. - by Justin Turney - - Calculation information: - Number of threads: 4 - Number of atoms: 3 - Number of AO shells: 22 - Number of SO shells: 16 - Number of primitives: 42 - Number of atomic orbitals: 65 - Number of basis functions: 58 - - Number of irreps: 4 - Integral cutoff 0.00e+00 - Number of functions per irrep: [ 23 7 11 17 ] - - OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals - stored in file 35. - - Computing two-electron integrals...done - Computed 359314 non-zero two-electron integrals. - Stored in file 33. - - -*** tstart() called on n077 -*** at Mon Oct 24 14:59:08 2022 - - - Wfn Parameters: - -------------------- - Wavefunction = CCSD_T - Number of irreps = 4 - Number of MOs = 58 - Number of active MOs = 57 - AO-Basis = NONE - Semicanonical = false - Reference = RHF - Print Level = 1 - - IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR - ----- ----- ------ ------ ------ ------ ------ - A1 23 1 2 0 20 0 - A2 7 0 0 0 7 0 - B1 11 0 1 0 10 0 - B2 17 0 1 0 16 0 - Transforming integrals... - IWL integrals will be deleted. - (OO|OO)... - Presorting SO-basis two-electron integrals. - Sorting File: SO Ints (nn|nn) nbuckets = 1 - Transforming the one-electron integrals and constructing Fock matrices - Starting first half-transformation. - Sorting half-transformed integrals. - First half integral transformation complete. - Starting second half-transformation. - Two-electron integral transformation complete. - (OO|OV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (OO|VV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (OV|OO)... - Starting first half-transformation. - Sorting half-transformed integrals. - First half integral transformation complete. - Starting second half-transformation. - Two-electron integral transformation complete. - (OV|OV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (OV|VV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (VV|OO)... - Starting first half-transformation. - Sorting half-transformed integrals. - First half integral transformation complete. - Starting second half-transformation. - Two-electron integral transformation complete. - (VV|OV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (VV|VV)... - Starting second half-transformation. - Two-electron integral transformation complete. - Frozen core energy = -61.31236959208407 - - Size of irrep 0 of integrals: 0.648 (MW) / 5.184 (MB) - Size of irrep 1 of integrals: 0.360 (MW) / 2.880 (MB) - Size of irrep 2 of integrals: 0.389 (MW) / 3.115 (MB) - Size of irrep 3 of integrals: 0.608 (MW) / 4.867 (MB) - Total: 2.006 (MW) / 16.046 (MB) - - Size of irrep 0 of integrals: 0.053 (MW) / 0.425 (MB) - Size of irrep 1 of integrals: 0.024 (MW) / 0.192 (MB) - Size of irrep 2 of integrals: 0.029 (MW) / 0.235 (MB) - Size of irrep 3 of integrals: 0.046 (MW) / 0.368 (MB) - Total: 0.152 (MW) / 1.220 (MB) - - Size of irrep 0 of tijab amplitudes: 0.005 (MW) / 0.039 (MB) - Size of irrep 1 of tijab amplitudes: 0.001 (MW) / 0.010 (MB) - Size of irrep 2 of tijab amplitudes: 0.002 (MW) / 0.020 (MB) - Size of irrep 3 of tijab amplitudes: 0.003 (MW) / 0.025 (MB) - Total: 0.012 (MW) / 0.093 (MB) - - Nuclear Rep. energy = 9.17744225043431 - SCF energy = -76.05701348047404 - One-electron energy = -41.57307648171895 - Two-electron energy = 17.65099034289468 - Reference energy = -76.05701348047404 - -*** tstop() called on n077 at Mon Oct 24 14:59:08 2022 -Module time: - user time = 0.43 seconds = 0.01 minutes - system time = 0.06 seconds = 0.00 minutes - total time = 0 seconds = 0.00 minutes -Total time: - user time = 2.55 seconds = 0.04 minutes - system time = 0.09 seconds = 0.00 minutes - total time = 1 seconds = 0.02 minutes - ************************** - * * - * CCENERGY * - * * - ************************** - - Nuclear Rep. energy (wfn) = 9.177442250434311 - SCF energy (wfn) = -76.057013480474041 - Reference energy (file100) = -76.057013480474041 - - Input parameters: - ----------------- - Wave function = CCSD_T - Reference wfn = RHF - Brueckner = No - Memory (Mbytes) = 14000.0 - Maxiter = 300 - R_Convergence = 1.0e-08 - E_Convergence = 1.0e-10 - Restart = Yes - DIIS = Yes - AO Basis = NONE - ABCD = NEW - Cache Level = 2 - Cache Type = LOW - Print Level = 1 - Num. of threads = 4 - # Amps to Print = 10 - Print MP2 Amps? = No - Analyze T2 Amps = No - Print Pair Ener = No - Local CC = No - SCS-MP2 = False - SCSN-MP2 = False - SCS-CCSD = False - -MP2 correlation energy -0.2616341709629163 - Solving CC Amplitude Equations - ------------------------------ - Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag - ---- --------------------- --------- ---------- ---------- ---------- -------- - 0 -0.261634170962916 0.000e+00 0.000000 0.000000 0.000000 0.116111 - 1 -0.261971111169574 2.908e-02 0.005693 0.009278 0.009278 0.119779 - 2 -0.266811235343318 1.003e-02 0.005891 0.009440 0.009440 0.124449 - 3 -0.267517774288192 3.216e-03 0.006476 0.010574 0.010574 0.126092 - 4 -0.267510376581931 6.543e-04 0.006514 0.010667 0.010667 0.126299 - 5 -0.267532196098243 2.068e-04 0.006534 0.010757 0.010757 0.126346 - 6 -0.267532731363032 6.197e-05 0.006540 0.010794 0.010794 0.126342 - 7 -0.267532810533913 1.988e-05 0.006543 0.010810 0.010810 0.126341 - 8 -0.267532497643624 5.091e-06 0.006544 0.010814 0.010814 0.126341 - 9 -0.267532408841902 1.049e-06 0.006544 0.010815 0.010815 0.126341 - 10 -0.267532421951108 2.349e-07 0.006544 0.010815 0.010815 0.126341 - 11 -0.267532420649508 4.576e-08 0.006544 0.010815 0.010815 0.126341 - 12 -0.267532422282873 1.014e-08 0.006544 0.010815 0.010815 0.126341 - 13 -0.267532422318532 2.446e-09 0.006544 0.010815 0.010815 0.126341 - 14 -0.267532422327343 6.070e-10 0.006544 0.010815 0.010815 0.126341 - - Iterations converged. - - - Largest TIA Amplitudes: - 2 27 -0.0074939527 - 1 0 0.0058307640 - 3 41 -0.0058117908 - 2 28 -0.0049045295 - 1 3 -0.0045333265 - 1 5 -0.0041772053 - 0 2 -0.0040085295 - 1 2 0.0038787238 - 3 46 -0.0038363948 - 1 11 -0.0037721840 - - Largest TIjAb Amplitudes: - 2 2 27 27 -0.0476606219 - 1 1 2 2 -0.0296666658 - 3 3 38 38 -0.0269543012 - 1 2 2 27 0.0259614272 - 2 1 27 2 0.0259614272 - 3 3 1 1 -0.0254755470 - 3 3 39 39 -0.0226737954 - 2 3 27 39 0.0222566823 - 3 2 39 27 0.0222566823 - 1 1 38 38 -0.0221022958 - - SCF energy (wfn) = -76.057013480474041 - Reference energy (file100) = -76.057013480474041 - - Opposite-spin MP2 correlation energy = -0.198091853930755 - Same-spin MP2 correlation energy = -0.063542317032161 - Singles MP2 correlation energy = -0.000000000000000 - MP2 correlation energy = -0.261634170962916 - * MP2 total energy = -76.318647651436962 - - Opposite-spin CCSD correlation energy = -0.210869123863273 - Same-spin CCSD correlation energy = -0.056663298464070 - Singles CCSD correlation energy = 0.000000000000000 - CCSD correlation energy = -0.267532422327343 - * CCSD total energy = -76.324545902801390 - - ************************** - * * - * CCTRIPLES * - * * - ************************** - - - Wave function = CCSD_T - Reference wfn = RHF - - Nuclear Rep. energy (wfn) = 9.177442250434311 - SCF energy (wfn) = -76.057013480474041 - Reference energy (file100) = -76.057013480474041 - CCSD energy (file100) = -0.267532422327343 - Total CCSD energy (file100) = -76.324545902801390 - - Number of ijk index combinations: 20 - Memory available in words : 1750000000 - ~Words needed per explicit thread: 32000 - Number of threads for explicit ijk threading: 4 - - MKL num_threads set to 1 for explicit threading. - - (T) energy = -0.007662546790363 - * CCSD(T) total energy = -76.332208449591747 - -Giraffe The Energy is -76.332208449592 - - Psi4 stopped on: Monday, 24 October 2022 02:59PM - Psi4 wall time for execution: 0:00:03.09 - -*** Psi4 exiting successfully. Buy a developer a beer! diff --git a/Example/1_H2O/psi4/CMA_0B/Redundants/manual_submission/Step3/Disps/2/timer.dat b/Example/1_H2O/psi4/CMA_0B/Redundants/manual_submission/Step3/Disps/2/timer.dat deleted file mode 100644 index b7af79ae..00000000 --- a/Example/1_H2O/psi4/CMA_0B/Redundants/manual_submission/Step3/Disps/2/timer.dat +++ /dev/null @@ -1,92 +0,0 @@ - -Host: n077 - -Timers On : Mon Oct 24 14:59:06 2022 -Timers Off: Mon Oct 24 14:59:10 2022 - -Wall Time: 4.21 seconds - - Time (seconds) -Module User System Wall Calls -Total PK formation time : 0.400u 0.017s 0.113w 1 calls -HF: Form core H : 0.050u 0.000s 0.006w 1 calls -HF: Form S/X : 0.000u 0.000s 0.000w 1 calls -HF: Guess : 1.233u 0.017s 0.191w 1 calls -SAD Guess : 1.183u 0.017s 0.181w 1 calls -HF: Form G : 0.300u 0.000s 0.048w 14 calls -JK: D : 0.000u 0.000s 0.000w 14 calls -JK: USO2AO : 0.000u 0.000s 0.001w 14 calls -JK: JK : 0.283u 0.000s 0.046w 14 calls -PK computes JK : 0.283u 0.000s 0.046w 14 calls -JK: AO2USO : 0.017u 0.000s 0.001w 14 calls -HF: Form F : 0.000u 0.000s 0.000w 14 calls -HF: Form D : 0.000u 0.000s 0.000w 14 calls -HF: DIIS : 0.183u 0.000s 0.031w 13 calls -DIISManager::add_entry : 0.117u 0.000s 0.025w 13 calls -DIISManager::extrapolate : 0.000u 0.000s 0.001w 13 calls -bMatrix setup : 0.000u 0.000s 0.000w 13 calls -bMatrix pseudoinverse : 0.000u 0.000s 0.000w 13 calls -New vector : 0.000u 0.000s 0.000w 13 calls -HF: Form C : 0.000u 0.000s 0.002w 13 calls -ccenergy : 9.650u 0.233s 1.899w 1 calls -F build : 0.033u 0.000s 0.012w 14 calls -Wmbej build : 0.150u 0.000s 0.021w 14 calls -C->Wmbej : 0.000u 0.000s 0.001w 14 calls -F->Wmbej : 0.033u 0.000s 0.012w 14 calls -E->Wmbej : 0.050u 0.000s 0.003w 14 calls -X->Wmbej : 0.050u 0.000s 0.004w 14 calls -Z : 0.017u 0.000s 0.002w 14 calls -T2 Build : 0.483u 0.083s 0.088w 14 calls -BT2 : 0.300u 0.067s 0.060w 14 calls -ABCD:new : 0.300u 0.067s 0.060w 14 calls -ABCD:S : 0.033u 0.000s 0.010w 14 calls -ABCD:A : 0.017u 0.017s 0.009w 14 calls -ABCD:axpy : 0.233u 0.050s 0.038w 14 calls -FT2 : 0.033u 0.017s 0.004w 14 calls -WmbejT2 : 0.033u 0.000s 0.007w 14 calls -CT2 : 0.067u 0.000s 0.010w 14 calls -cctriples : 0.700u 0.017s 0.132w 1 calls -ET_RHF : 0.117u 0.000s 0.018w 1 calls - --------------------------------------------------------------------------------------- -Total PK formation time : 0.400u 0.017s 0.113w 1 calls -HF: Form core H : 0.050u 0.000s 0.006w 1 calls -HF: Form S/X : 0.000u 0.000s 0.000w 1 calls -HF: Guess : 1.233u 0.017s 0.191w 1 calls -| SAD Guess : 1.183u 0.017s 0.181w 1 calls -HF: Form G : 0.300u 0.000s 0.048w 14 calls -| JK: D : 0.000u 0.000s 0.000w 14 calls -| JK: USO2AO : 0.000u 0.000s 0.001w 14 calls -| JK: JK : 0.283u 0.000s 0.046w 14 calls -| | PK computes JK : 0.283u 0.000s 0.046w 14 calls -| JK: AO2USO : 0.017u 0.000s 0.001w 14 calls -HF: Form F : 0.000u 0.000s 0.000w 14 calls -HF: Form D : 0.000u 0.000s 0.000w 14 calls -HF: DIIS : 0.183u 0.000s 0.031w 13 calls -| DIISManager::add_entry : 0.117u 0.000s 0.025w 13 calls -| DIISManager::extrapolate : 0.000u 0.000s 0.001w 13 calls -| | bMatrix setup : 0.000u 0.000s 0.000w 13 calls -| | bMatrix pseudoinverse : 0.000u 0.000s 0.000w 13 calls -| | New vector : 0.000u 0.000s 0.000w 13 calls -HF: Form C : 0.000u 0.000s 0.002w 13 calls -ccenergy : 9.650u 0.233s 1.899w 1 calls -| F build : 0.033u 0.000s 0.012w 14 calls -| Wmbej build : 0.150u 0.000s 0.021w 14 calls -| | C->Wmbej : 0.000u 0.000s 0.001w 14 calls -| | F->Wmbej : 0.033u 0.000s 0.012w 14 calls -| | E->Wmbej : 0.050u 0.000s 0.003w 14 calls -| | X->Wmbej : 0.050u 0.000s 0.004w 14 calls -| Z : 0.017u 0.000s 0.002w 14 calls -| T2 Build : 0.483u 0.083s 0.088w 14 calls -| | BT2 : 0.300u 0.067s 0.060w 14 calls -| | | ABCD:new : 0.300u 0.067s 0.060w 14 calls -| | | | ABCD:S : 0.033u 0.000s 0.010w 14 calls -| | | | ABCD:A : 0.017u 0.017s 0.009w 14 calls -| | | | ABCD:axpy : 0.233u 0.050s 0.038w 14 calls -| | FT2 : 0.033u 0.017s 0.004w 14 calls -| | WmbejT2 : 0.033u 0.000s 0.007w 14 calls -| | CT2 : 0.067u 0.000s 0.010w 14 calls -cctriples : 0.700u 0.017s 0.132w 1 calls -| ET_RHF : 0.117u 0.000s 0.018w 1 calls - -************************************************************************************** diff --git a/Example/1_H2O/psi4/CMA_0B/Redundants/manual_submission/Step3/Disps/3/ijk.dat b/Example/1_H2O/psi4/CMA_0B/Redundants/manual_submission/Step3/Disps/3/ijk.dat deleted file mode 100644 index 502f5c85..00000000 --- a/Example/1_H2O/psi4/CMA_0B/Redundants/manual_submission/Step3/Disps/3/ijk.dat +++ /dev/null @@ -1,85 +0,0 @@ -Total number of IJK combinations =: 20 -Num. of IJK with (Gi,Gj,Gk)=(0,0,0) =: 4 - thread 0: first_ijk=0, last_ijk=0 - thread 1: first_ijk=1, last_ijk=1 - thread 2: first_ijk=2, last_ijk=2 - thread 3: first_ijk=3, last_ijk=3 -Num. of IJK with (Gi,Gj,Gk)=(0,0,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,0,2) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,0,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,1,0) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,1,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,1,2) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,1,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,2,0) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,2,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,2,2) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,2,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,3,0) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,3,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,3,2) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,3,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,0,0) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,0,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,0,2) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,0,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,1,0) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,1,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,1,2) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,1,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,2,0) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,2,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,2,2) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,2,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,3,0) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,3,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,3,2) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,3,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(2,0,0) =: 3 - thread 0: first_ijk=0, last_ijk=0 - thread 1: first_ijk=1, last_ijk=1 - thread 2: first_ijk=2, last_ijk=2 -Num. of IJK with (Gi,Gj,Gk)=(2,0,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(2,0,2) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(2,0,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(2,1,0) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(2,1,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(2,1,2) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(2,1,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(2,2,0) =: 2 - thread 0: first_ijk=0, last_ijk=0 - thread 1: first_ijk=1, last_ijk=1 -Num. of IJK with (Gi,Gj,Gk)=(2,2,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(2,2,2) =: 1 - thread 0: first_ijk=0, last_ijk=0 -Num. of IJK with (Gi,Gj,Gk)=(2,2,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(2,3,0) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(2,3,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(2,3,2) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(2,3,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(3,0,0) =: 3 - thread 0: first_ijk=0, last_ijk=0 - thread 1: first_ijk=1, last_ijk=1 - thread 2: first_ijk=2, last_ijk=2 -Num. of IJK with (Gi,Gj,Gk)=(3,0,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(3,0,2) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(3,0,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(3,1,0) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(3,1,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(3,1,2) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(3,1,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(3,2,0) =: 2 - thread 0: first_ijk=0, last_ijk=0 - thread 1: first_ijk=1, last_ijk=1 -Num. of IJK with (Gi,Gj,Gk)=(3,2,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(3,2,2) =: 1 - thread 0: first_ijk=0, last_ijk=0 -Num. of IJK with (Gi,Gj,Gk)=(3,2,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(3,3,0) =: 2 - thread 0: first_ijk=0, last_ijk=0 - thread 1: first_ijk=1, last_ijk=1 -Num. of IJK with (Gi,Gj,Gk)=(3,3,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(3,3,2) =: 1 - thread 0: first_ijk=0, last_ijk=0 -Num. of IJK with (Gi,Gj,Gk)=(3,3,3) =: 1 - thread 0: first_ijk=0, last_ijk=0 diff --git a/Example/1_H2O/psi4/CMA_0B/Redundants/manual_submission/Step3/Disps/3/input.dat b/Example/1_H2O/psi4/CMA_0B/Redundants/manual_submission/Step3/Disps/3/input.dat deleted file mode 100644 index 176181a1..00000000 --- a/Example/1_H2O/psi4/CMA_0B/Redundants/manual_submission/Step3/Disps/3/input.dat +++ /dev/null @@ -1,24 +0,0 @@ -# o-Benzyne preliminary computations - -memory 14 gb - -molecule { - 0 1 - units bohr - H -0.0000000000 -1.4194589775 0.9984134852 - O 0.0000000000 0.0000000000 -0.1304833504 - H 0.0000000000 1.4194589775 0.9984134852 -} - -set { - basis cc-pvtz - reference rhf - e_convergence 10 - d_convergence 10 - r_convergence 8 - maxiter 300 - freeze_core True -} - -e, wfn = energy('ccsd(t)', return_wfn = True) -psi4.print_out('Giraffe The Energy is %.12f \n'%(e)) diff --git a/Example/1_H2O/psi4/CMA_0B/Redundants/manual_submission/Step3/Disps/3/output.dat b/Example/1_H2O/psi4/CMA_0B/Redundants/manual_submission/Step3/Disps/3/output.dat deleted file mode 100644 index 30a33f7a..00000000 --- a/Example/1_H2O/psi4/CMA_0B/Redundants/manual_submission/Step3/Disps/3/output.dat +++ /dev/null @@ -1,533 +0,0 @@ - - ----------------------------------------------------------------------- - Psi4: An Open-Source Ab Initio Electronic Structure Package - Psi4 1.4a2.dev629 - - Git: Rev {master} 2938fc2 dirty - - - D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, - M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, - A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, - R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, - J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, - B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, - K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, - F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, - J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 - - Additional Code Authors - E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, - J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, - P. Verma, and M. H. Lechner - - Previous Authors, Complete List of Code Contributors, - and Citations for Specific Modules - https://github.com/psi4/psi4/blob/master/codemeta.json - https://github.com/psi4/psi4/graphs/contributors - http://psicode.org/psi4manual/master/introduction.html#citing-psifour - - ----------------------------------------------------------------------- - - - Psi4 started on: Monday, 24 October 2022 02:59PM - - Process ID: 7165 - Host: n079 - PSIDATADIR: /opt/psi/4/master/share/psi4 - Memory: 500.0 MiB - Threads: 4 - - ==> Input File <== - --------------------------------------------------------------------------- -# o-Benzyne preliminary computations - -memory 14 gb - -molecule { - 0 1 - units bohr - H -0.0000000000 -1.4194589775 0.9984134852 - O 0.0000000000 0.0000000000 -0.1304833504 - H 0.0000000000 1.4194589775 0.9984134852 -} - -set { - basis cc-pvtz - reference rhf - e_convergence 10 - d_convergence 10 - r_convergence 8 - maxiter 300 - freeze_core True -} - -e, wfn = energy('ccsd(t)', return_wfn = True) -psi4.print_out('Giraffe The Energy is %.12f \n'%(e)) --------------------------------------------------------------------------- - - Memory set to 13.039 GiB by Python driver. - -Scratch directory: /tmp/795504.3.gen6.q/ - -*** tstart() called on n079 -*** at Mon Oct 24 14:59:09 2022 - - => Loading Basis Set <= - - Name: CC-PVTZ - Role: ORBITAL - Keyword: BASIS - atoms 1, 3 entry H line 23 file /opt/psi/4/master/share/psi4/basis/cc-pvtz.gbs - atoms 2 entry O line 262 file /opt/psi/4/master/share/psi4/basis/cc-pvtz.gbs - - - --------------------------------------------------------- - SCF - by Justin Turney, Rob Parrish, Andy Simmonett - and Daniel G. A. Smith - RHF Reference - 4 Threads, 13351 MiB Core - --------------------------------------------------------- - - ==> Geometry <== - - Molecular point group: c2v - Full point group: C2v - - Geometry (in Bohr), charge = 0, multiplicity = 1: - - Center X Y Z Mass - ------------ ----------------- ----------------- ----------------- ----------------- - H 0.000000000000 -1.419458977500 1.002556489289 1.007825032230 - O 0.000000000000 0.000000000000 -0.126340346311 15.994914619570 - H -0.000000000000 1.419458977500 1.002556489289 1.007825032230 - - Running in c2v symmetry. - - Rotational constants: A = 26.38858 B = 14.82291 C = 9.49142 [cm^-1] - Rotational constants: A = 791109.66248 B = 444379.59135 C = 284545.56560 [MHz] - Nuclear repulsion = 9.174308732822899 - - Charge = 0 - Multiplicity = 1 - Electrons = 10 - Nalpha = 5 - Nbeta = 5 - - ==> Algorithm <== - - SCF Algorithm Type is PK. - DIIS enabled. - MOM disabled. - Fractional occupation disabled. - Guess Type is SAD. - Energy threshold = 1.00e-10 - Density threshold = 1.00e-10 - Integral threshold = 0.00e+00 - - ==> Primary Basis <== - - Basis Set: CC-PVTZ - Blend: CC-PVTZ - Number of shells: 22 - Number of basis function: 58 - Number of Cartesian functions: 65 - Spherical Harmonics?: true - Max angular momentum: 3 - - ==> Integral Setup <== - - Using in-core PK algorithm. - Calculation information: - Number of atoms: 3 - Number of AO shells: 22 - Number of primitives: 42 - Number of atomic orbitals: 65 - Number of basis functions: 58 - - Integral cutoff 1.00e-12 - Number of threads: 4 - - Performing in-core PK - Using 2929232 doubles for integral storage. - We computed 43467 shell quartets total. - Whereas there are 32131 unique shell quartets. - 35.28 percent of shell quartets recomputed by reordering. - - ==> DiskJK: Disk-Based J/K Matrices <== - - J tasked: Yes - K tasked: Yes - wK tasked: No - Memory [MiB]: 10013 - Schwarz Cutoff: 1E-12 - - OpenMP threads: 4 - - Minimum eigenvalue in the overlap matrix is 2.2568111004E-03. - Reciprocal condition number of the overlap matrix is 5.1750156802E-04. - Using symmetric orthogonalization. - - ==> Pre-Iterations <== - - SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). - - ------------------------- - Irrep Nso Nmo - ------------------------- - A1 23 23 - A2 7 7 - B1 11 11 - B2 17 17 - ------------------------- - Total 58 58 - ------------------------- - - ==> Iterations <== - - Total Energy Delta E RMS |[F,P]| - - @RHF iter SAD: -75.50011668392499 -7.55001e+01 0.00000e+00 - @RHF iter 1: -75.97820559780934 -4.78089e-01 1.43659e-02 DIIS - @RHF iter 2: -76.03081511829627 -5.26095e-02 9.30077e-03 DIIS - @RHF iter 3: -76.05644523539502 -2.56301e-02 6.94470e-04 DIIS - @RHF iter 4: -76.05683495967287 -3.89724e-04 1.70153e-04 DIIS - @RHF iter 5: -76.05685976803707 -2.48084e-05 3.52749e-05 DIIS - @RHF iter 6: -76.05686132999074 -1.56195e-06 6.78476e-06 DIIS - @RHF iter 7: -76.05686138864505 -5.86543e-08 1.06349e-06 DIIS - @RHF iter 8: -76.05686138981065 -1.16560e-09 1.59682e-07 DIIS - @RHF iter 9: -76.05686138983751 -2.68585e-11 4.45202e-08 DIIS - @RHF iter 10: -76.05686138983981 -2.30216e-12 5.97423e-09 DIIS - @RHF iter 11: -76.05686138983971 9.94760e-14 8.40616e-10 DIIS - @RHF iter 12: -76.05686138983990 -1.84741e-13 1.36410e-10 DIIS - @RHF iter 13: -76.05686138983985 4.26326e-14 1.61793e-11 DIIS - Energy and wave function converged. - - - ==> Post-Iterations <== - - Orbital Energies [Eh] - --------------------- - - Doubly Occupied: - - 1A1 -20.555920 2A1 -1.345521 1B2 -0.705530 - 3A1 -0.580239 1B1 -0.504773 - - Virtual: - - 4A1 0.141718 2B2 0.204137 3B2 0.540676 - 5A1 0.606214 6A1 0.667657 2B1 0.787102 - 7A1 0.793007 4B2 0.806092 1A2 0.863818 - 3B1 0.948668 8A1 1.135334 5B2 1.200023 - 6B2 1.521123 9A1 1.565768 4B1 2.042759 - 7B2 2.054932 2A2 2.061781 10A1 2.173117 - 11A1 2.232887 12A1 2.581890 8B2 2.966130 - 5B1 3.341457 13A1 3.482311 3A2 3.592684 - 9B2 3.662088 6B1 3.796417 10B2 3.876292 - 14A1 3.888364 4A2 3.965039 7B1 4.015510 - 11B2 4.070848 15A1 4.191400 5A2 4.302812 - 16A1 4.368038 12B2 4.602412 8B1 4.681015 - 13B2 4.862136 17A1 5.159516 18A1 5.249579 - 14B2 5.521799 9B1 6.053147 19A1 6.580467 - 10B1 6.910621 6A2 6.936078 11B1 7.005840 - 20A1 7.017408 15B2 7.023448 21A1 7.182202 - 7A2 7.235788 22A1 7.445764 16B2 7.794705 - 17B2 8.289369 23A1 12.828751 - - Final Occupation by Irrep: - A1 A2 B1 B2 - DOCC [ 3, 0, 1, 1 ] - - @RHF Final Energy: -76.05686138983985 - - => Energetics <= - - Nuclear Repulsion Energy = 9.1743087328228992 - One-Electron Energy = -123.0783737853796538 - Two-Electron Energy = 37.8472036627169004 - Total Energy = -76.0568613898398667 - -Computation Completed - - -Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] - -Properties computed using the SCF density matrix - - Nuclear Dipole Moment: [e a0] - X: 0.0000 Y: 0.0000 Z: 0.9944 - - Electronic Dipole Moment: [e a0] - X: 0.0000 Y: 0.0000 Z: -0.1875 - - Dipole Moment: [e a0] - X: 0.0000 Y: 0.0000 Z: 0.8069 Total: 0.8069 - - Dipole Moment: [D] - X: 0.0000 Y: 0.0000 Z: 2.0508 Total: 2.0508 - - -*** tstop() called on n079 at Mon Oct 24 14:59:10 2022 -Module time: - user time = 1.68 seconds = 0.03 minutes - system time = 0.02 seconds = 0.00 minutes - total time = 1 seconds = 0.02 minutes -Total time: - user time = 1.68 seconds = 0.03 minutes - system time = 0.02 seconds = 0.00 minutes - total time = 1 seconds = 0.02 minutes - MINTS: Wrapper to libmints. - by Justin Turney - - Calculation information: - Number of threads: 4 - Number of atoms: 3 - Number of AO shells: 22 - Number of SO shells: 16 - Number of primitives: 42 - Number of atomic orbitals: 65 - Number of basis functions: 58 - - Number of irreps: 4 - Integral cutoff 0.00e+00 - Number of functions per irrep: [ 23 7 11 17 ] - - OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals - stored in file 35. - - Computing two-electron integrals...done - Computed 356228 non-zero two-electron integrals. - Stored in file 33. - - -*** tstart() called on n079 -*** at Mon Oct 24 14:59:10 2022 - - - Wfn Parameters: - -------------------- - Wavefunction = CCSD_T - Number of irreps = 4 - Number of MOs = 58 - Number of active MOs = 57 - AO-Basis = NONE - Semicanonical = false - Reference = RHF - Print Level = 1 - - IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR - ----- ----- ------ ------ ------ ------ ------ - A1 23 1 2 0 20 0 - A2 7 0 0 0 7 0 - B1 11 0 1 0 10 0 - B2 17 0 1 0 16 0 - Transforming integrals... - IWL integrals will be deleted. - (OO|OO)... - Presorting SO-basis two-electron integrals. - Sorting File: SO Ints (nn|nn) nbuckets = 1 - Transforming the one-electron integrals and constructing Fock matrices - Starting first half-transformation. - Sorting half-transformed integrals. - First half integral transformation complete. - Starting second half-transformation. - Two-electron integral transformation complete. - (OO|OV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (OO|VV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (OV|OO)... - Starting first half-transformation. - Sorting half-transformed integrals. - First half integral transformation complete. - Starting second half-transformation. - Two-electron integral transformation complete. - (OV|OV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (OV|VV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (VV|OO)... - Starting first half-transformation. - Sorting half-transformed integrals. - First half integral transformation complete. - Starting second half-transformation. - Two-electron integral transformation complete. - (VV|OV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (VV|VV)... - Starting second half-transformation. - Two-electron integral transformation complete. - Frozen core energy = -61.31096034826962 - - Size of irrep 0 of integrals: 0.648 (MW) / 5.184 (MB) - Size of irrep 1 of integrals: 0.360 (MW) / 2.880 (MB) - Size of irrep 2 of integrals: 0.389 (MW) / 3.115 (MB) - Size of irrep 3 of integrals: 0.608 (MW) / 4.867 (MB) - Total: 2.006 (MW) / 16.046 (MB) - - Size of irrep 0 of integrals: 0.053 (MW) / 0.425 (MB) - Size of irrep 1 of integrals: 0.024 (MW) / 0.192 (MB) - Size of irrep 2 of integrals: 0.029 (MW) / 0.235 (MB) - Size of irrep 3 of integrals: 0.046 (MW) / 0.368 (MB) - Total: 0.152 (MW) / 1.220 (MB) - - Size of irrep 0 of tijab amplitudes: 0.005 (MW) / 0.039 (MB) - Size of irrep 1 of tijab amplitudes: 0.001 (MW) / 0.010 (MB) - Size of irrep 2 of tijab amplitudes: 0.002 (MW) / 0.020 (MB) - Size of irrep 3 of tijab amplitudes: 0.003 (MW) / 0.025 (MB) - Total: 0.012 (MW) / 0.093 (MB) - - Nuclear Rep. energy = 9.17430873282290 - SCF energy = -76.05686138983985 - One-electron energy = -41.56829393554835 - Two-electron energy = 17.64808416115516 - Reference energy = -76.05686138983991 - -*** tstop() called on n079 at Mon Oct 24 14:59:11 2022 -Module time: - user time = 0.43 seconds = 0.01 minutes - system time = 0.06 seconds = 0.00 minutes - total time = 1 seconds = 0.02 minutes -Total time: - user time = 2.55 seconds = 0.04 minutes - system time = 0.08 seconds = 0.00 minutes - total time = 2 seconds = 0.03 minutes - ************************** - * * - * CCENERGY * - * * - ************************** - - Nuclear Rep. energy (wfn) = 9.174308732822899 - SCF energy (wfn) = -76.056861389839852 - Reference energy (file100) = -76.056861389839909 - - Input parameters: - ----------------- - Wave function = CCSD_T - Reference wfn = RHF - Brueckner = No - Memory (Mbytes) = 14000.0 - Maxiter = 300 - R_Convergence = 1.0e-08 - E_Convergence = 1.0e-10 - Restart = Yes - DIIS = Yes - AO Basis = NONE - ABCD = NEW - Cache Level = 2 - Cache Type = LOW - Print Level = 1 - Num. of threads = 4 - # Amps to Print = 10 - Print MP2 Amps? = No - Analyze T2 Amps = No - Print Pair Ener = No - Local CC = No - SCS-MP2 = False - SCSN-MP2 = False - SCS-CCSD = False - -MP2 correlation energy -0.2617898223280312 - Solving CC Amplitude Equations - ------------------------------ - Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag - ---- --------------------- --------- ---------- ---------- ---------- -------- - 0 -0.261789822328031 0.000e+00 0.000000 0.000000 0.000000 0.116310 - 1 -0.262085910808258 2.916e-02 0.005722 0.009316 0.009316 0.119963 - 2 -0.266938885776382 1.006e-02 0.005919 0.009471 0.009471 0.124657 - 3 -0.267652709224971 3.235e-03 0.006510 0.010613 0.010613 0.126317 - 4 -0.267644661177525 6.571e-04 0.006548 0.010704 0.010704 0.126527 - 5 -0.267666680933383 2.072e-04 0.006569 0.010795 0.010795 0.126576 - 6 -0.267667232116781 6.152e-05 0.006574 0.010831 0.010831 0.126572 - 7 -0.267667323420821 1.976e-05 0.006577 0.010847 0.010847 0.126571 - 8 -0.267667014525038 5.105e-06 0.006578 0.010851 0.010851 0.126570 - 9 -0.267666925280958 1.047e-06 0.006578 0.010852 0.010852 0.126570 - 10 -0.267666938019782 2.345e-07 0.006578 0.010852 0.010852 0.126570 - 11 -0.267666936713322 4.542e-08 0.006578 0.010852 0.010852 0.126570 - 12 -0.267666938331621 1.005e-08 0.006578 0.010852 0.010852 0.126570 - 13 -0.267666938372274 2.406e-09 0.006578 0.010852 0.010852 0.126570 - 14 -0.267666938381818 6.001e-10 0.006578 0.010852 0.010852 0.126570 - - Iterations converged. - - - Largest TIA Amplitudes: - 2 27 -0.0075527658 - 1 0 0.0058682435 - 3 41 -0.0058290820 - 2 28 -0.0049646817 - 1 3 -0.0045854879 - 1 5 -0.0041957341 - 0 2 -0.0040409964 - 3 46 -0.0038587635 - 1 2 0.0038369286 - 1 11 -0.0038000184 - - Largest TIjAb Amplitudes: - 2 2 27 27 -0.0476615027 - 1 1 2 2 -0.0295026586 - 3 3 38 38 -0.0272037547 - 1 2 2 27 0.0258888794 - 2 1 27 2 0.0258888794 - 3 3 1 1 -0.0251814910 - 3 3 39 39 -0.0226699038 - 2 3 27 39 0.0222739674 - 3 2 39 27 0.0222739674 - 1 1 38 38 -0.0222101031 - - SCF energy (wfn) = -76.056861389839852 - Reference energy (file100) = -76.056861389839909 - - Opposite-spin MP2 correlation energy = -0.198205892255597 - Same-spin MP2 correlation energy = -0.063583930072434 - Singles MP2 correlation energy = -0.000000000000000 - MP2 correlation energy = -0.261789822328031 - * MP2 total energy = -76.318651212167936 - - Opposite-spin CCSD correlation energy = -0.210981992025619 - Same-spin CCSD correlation energy = -0.056684946356199 - Singles CCSD correlation energy = 0.000000000000000 - CCSD correlation energy = -0.267666938381818 - * CCSD total energy = -76.324528328221731 - - ************************** - * * - * CCTRIPLES * - * * - ************************** - - - Wave function = CCSD_T - Reference wfn = RHF - - Nuclear Rep. energy (wfn) = 9.174308732822899 - SCF energy (wfn) = -76.056861389839852 - Reference energy (file100) = -76.056861389839909 - CCSD energy (file100) = -0.267666938381818 - Total CCSD energy (file100) = -76.324528328221731 - - Number of ijk index combinations: 20 - Memory available in words : 1750000000 - ~Words needed per explicit thread: 32000 - Number of threads for explicit ijk threading: 4 - - MKL num_threads set to 1 for explicit threading. - - (T) energy = -0.007680073229709 - * CCSD(T) total energy = -76.332208401451439 - -Giraffe The Energy is -76.332208401451 - - Psi4 stopped on: Monday, 24 October 2022 02:59PM - Psi4 wall time for execution: 0:00:03.57 - -*** Psi4 exiting successfully. Buy a developer a beer! diff --git a/Example/1_H2O/psi4/CMA_0B/Redundants/manual_submission/Step3/Disps/3/timer.dat b/Example/1_H2O/psi4/CMA_0B/Redundants/manual_submission/Step3/Disps/3/timer.dat deleted file mode 100644 index 1c17e155..00000000 --- a/Example/1_H2O/psi4/CMA_0B/Redundants/manual_submission/Step3/Disps/3/timer.dat +++ /dev/null @@ -1,92 +0,0 @@ - -Host: n079 - -Timers On : Mon Oct 24 14:59:07 2022 -Timers Off: Mon Oct 24 14:59:13 2022 - -Wall Time: 5.26 seconds - - Time (seconds) -Module User System Wall Calls -Total PK formation time : 0.400u 0.017s 0.351w 1 calls -HF: Form core H : 0.033u 0.000s 0.007w 1 calls -HF: Form S/X : 0.000u 0.000s 0.000w 1 calls -HF: Guess : 1.233u 0.017s 0.191w 1 calls -SAD Guess : 1.167u 0.017s 0.181w 1 calls -HF: Form G : 0.367u 0.000s 0.048w 14 calls -JK: D : 0.000u 0.000s 0.000w 14 calls -JK: USO2AO : 0.017u 0.000s 0.001w 14 calls -JK: JK : 0.333u 0.000s 0.046w 14 calls -PK computes JK : 0.333u 0.000s 0.046w 14 calls -JK: AO2USO : 0.017u 0.000s 0.001w 14 calls -HF: Form F : 0.000u 0.000s 0.000w 14 calls -HF: Form D : 0.000u 0.000s 0.000w 14 calls -HF: DIIS : 0.150u 0.000s 0.030w 13 calls -DIISManager::add_entry : 0.117u 0.000s 0.024w 13 calls -DIISManager::extrapolate : 0.000u 0.000s 0.001w 13 calls -bMatrix setup : 0.000u 0.000s 0.000w 13 calls -bMatrix pseudoinverse : 0.000u 0.000s 0.000w 13 calls -New vector : 0.000u 0.000s 0.000w 13 calls -HF: Form C : 0.000u 0.000s 0.002w 13 calls -ccenergy : 9.583u 0.317s 1.899w 1 calls -F build : 0.050u 0.017s 0.012w 14 calls -Wmbej build : 0.133u 0.017s 0.021w 14 calls -C->Wmbej : 0.000u 0.000s 0.001w 14 calls -F->Wmbej : 0.083u 0.017s 0.012w 14 calls -E->Wmbej : 0.017u 0.000s 0.003w 14 calls -X->Wmbej : 0.033u 0.000s 0.004w 14 calls -Z : 0.000u 0.000s 0.002w 14 calls -T2 Build : 0.500u 0.117s 0.087w 14 calls -BT2 : 0.300u 0.067s 0.058w 14 calls -ABCD:new : 0.283u 0.067s 0.058w 14 calls -ABCD:S : 0.000u 0.017s 0.010w 14 calls -ABCD:A : 0.100u 0.017s 0.009w 14 calls -ABCD:axpy : 0.167u 0.033s 0.037w 14 calls -FT2 : 0.000u 0.000s 0.004w 14 calls -WmbejT2 : 0.017u 0.000s 0.007w 14 calls -CT2 : 0.083u 0.050s 0.010w 14 calls -cctriples : 0.767u 0.017s 0.152w 1 calls -ET_RHF : 0.117u 0.017s 0.020w 1 calls - --------------------------------------------------------------------------------------- -Total PK formation time : 0.400u 0.017s 0.351w 1 calls -HF: Form core H : 0.033u 0.000s 0.007w 1 calls -HF: Form S/X : 0.000u 0.000s 0.000w 1 calls -HF: Guess : 1.233u 0.017s 0.191w 1 calls -| SAD Guess : 1.167u 0.017s 0.181w 1 calls -HF: Form G : 0.367u 0.000s 0.048w 14 calls -| JK: D : 0.000u 0.000s 0.000w 14 calls -| JK: USO2AO : 0.017u 0.000s 0.001w 14 calls -| JK: JK : 0.333u 0.000s 0.046w 14 calls -| | PK computes JK : 0.333u 0.000s 0.046w 14 calls -| JK: AO2USO : 0.017u 0.000s 0.001w 14 calls -HF: Form F : 0.000u 0.000s 0.000w 14 calls -HF: Form D : 0.000u 0.000s 0.000w 14 calls -HF: DIIS : 0.150u 0.000s 0.030w 13 calls -| DIISManager::add_entry : 0.117u 0.000s 0.024w 13 calls -| DIISManager::extrapolate : 0.000u 0.000s 0.001w 13 calls -| | bMatrix setup : 0.000u 0.000s 0.000w 13 calls -| | bMatrix pseudoinverse : 0.000u 0.000s 0.000w 13 calls -| | New vector : 0.000u 0.000s 0.000w 13 calls -HF: Form C : 0.000u 0.000s 0.002w 13 calls -ccenergy : 9.583u 0.317s 1.899w 1 calls -| F build : 0.050u 0.017s 0.012w 14 calls -| Wmbej build : 0.133u 0.017s 0.021w 14 calls -| | C->Wmbej : 0.000u 0.000s 0.001w 14 calls -| | F->Wmbej : 0.083u 0.017s 0.012w 14 calls -| | E->Wmbej : 0.017u 0.000s 0.003w 14 calls -| | X->Wmbej : 0.033u 0.000s 0.004w 14 calls -| Z : 0.000u 0.000s 0.002w 14 calls -| T2 Build : 0.500u 0.117s 0.087w 14 calls -| | BT2 : 0.300u 0.067s 0.058w 14 calls -| | | ABCD:new : 0.283u 0.067s 0.058w 14 calls -| | | | ABCD:S : 0.000u 0.017s 0.010w 14 calls -| | | | ABCD:A : 0.100u 0.017s 0.009w 14 calls -| | | | ABCD:axpy : 0.167u 0.033s 0.037w 14 calls -| | FT2 : 0.000u 0.000s 0.004w 14 calls -| | WmbejT2 : 0.017u 0.000s 0.007w 14 calls -| | CT2 : 0.083u 0.050s 0.010w 14 calls -cctriples : 0.767u 0.017s 0.152w 1 calls -| ET_RHF : 0.117u 0.017s 0.020w 1 calls - -************************************************************************************** diff --git a/Example/1_H2O/psi4/CMA_0B/Redundants/manual_submission/Step3/Disps/4/ijk.dat b/Example/1_H2O/psi4/CMA_0B/Redundants/manual_submission/Step3/Disps/4/ijk.dat deleted file mode 100644 index 502f5c85..00000000 --- a/Example/1_H2O/psi4/CMA_0B/Redundants/manual_submission/Step3/Disps/4/ijk.dat +++ /dev/null @@ -1,85 +0,0 @@ -Total number of IJK combinations =: 20 -Num. of IJK with (Gi,Gj,Gk)=(0,0,0) =: 4 - thread 0: first_ijk=0, last_ijk=0 - thread 1: first_ijk=1, last_ijk=1 - thread 2: first_ijk=2, last_ijk=2 - thread 3: first_ijk=3, last_ijk=3 -Num. of IJK with (Gi,Gj,Gk)=(0,0,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,0,2) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,0,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,1,0) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,1,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,1,2) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,1,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,2,0) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,2,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,2,2) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,2,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,3,0) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,3,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,3,2) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,3,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,0,0) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,0,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,0,2) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,0,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,1,0) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,1,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,1,2) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,1,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,2,0) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,2,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,2,2) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,2,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,3,0) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,3,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,3,2) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,3,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(2,0,0) =: 3 - thread 0: first_ijk=0, last_ijk=0 - thread 1: first_ijk=1, last_ijk=1 - thread 2: first_ijk=2, last_ijk=2 -Num. of IJK with (Gi,Gj,Gk)=(2,0,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(2,0,2) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(2,0,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(2,1,0) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(2,1,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(2,1,2) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(2,1,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(2,2,0) =: 2 - thread 0: first_ijk=0, last_ijk=0 - thread 1: first_ijk=1, last_ijk=1 -Num. of IJK with (Gi,Gj,Gk)=(2,2,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(2,2,2) =: 1 - thread 0: first_ijk=0, last_ijk=0 -Num. of IJK with (Gi,Gj,Gk)=(2,2,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(2,3,0) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(2,3,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(2,3,2) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(2,3,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(3,0,0) =: 3 - thread 0: first_ijk=0, last_ijk=0 - thread 1: first_ijk=1, last_ijk=1 - thread 2: first_ijk=2, last_ijk=2 -Num. of IJK with (Gi,Gj,Gk)=(3,0,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(3,0,2) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(3,0,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(3,1,0) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(3,1,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(3,1,2) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(3,1,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(3,2,0) =: 2 - thread 0: first_ijk=0, last_ijk=0 - thread 1: first_ijk=1, last_ijk=1 -Num. of IJK with (Gi,Gj,Gk)=(3,2,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(3,2,2) =: 1 - thread 0: first_ijk=0, last_ijk=0 -Num. of IJK with (Gi,Gj,Gk)=(3,2,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(3,3,0) =: 2 - thread 0: first_ijk=0, last_ijk=0 - thread 1: first_ijk=1, last_ijk=1 -Num. of IJK with (Gi,Gj,Gk)=(3,3,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(3,3,2) =: 1 - thread 0: first_ijk=0, last_ijk=0 -Num. of IJK with (Gi,Gj,Gk)=(3,3,3) =: 1 - thread 0: first_ijk=0, last_ijk=0 diff --git a/Example/1_H2O/psi4/CMA_0B/Redundants/manual_submission/Step3/Disps/4/input.dat b/Example/1_H2O/psi4/CMA_0B/Redundants/manual_submission/Step3/Disps/4/input.dat deleted file mode 100644 index 41dc8e60..00000000 --- a/Example/1_H2O/psi4/CMA_0B/Redundants/manual_submission/Step3/Disps/4/input.dat +++ /dev/null @@ -1,24 +0,0 @@ -# o-Benzyne preliminary computations - -memory 14 gb - -molecule { - 0 1 - units bohr - H -0.0000000000 -1.4190195595 0.9944761964 - O 0.0000000000 -0.0000000000 -0.1226087728 - H 0.0000000000 1.4190195595 0.9944761964 -} - -set { - basis cc-pvtz - reference rhf - e_convergence 10 - d_convergence 10 - r_convergence 8 - maxiter 300 - freeze_core True -} - -e, wfn = energy('ccsd(t)', return_wfn = True) -psi4.print_out('Giraffe The Energy is %.12f \n'%(e)) diff --git a/Example/1_H2O/psi4/CMA_0B/Redundants/manual_submission/Step3/Disps/4/output.dat b/Example/1_H2O/psi4/CMA_0B/Redundants/manual_submission/Step3/Disps/4/output.dat deleted file mode 100644 index 9fb82c4d..00000000 --- a/Example/1_H2O/psi4/CMA_0B/Redundants/manual_submission/Step3/Disps/4/output.dat +++ /dev/null @@ -1,533 +0,0 @@ - - ----------------------------------------------------------------------- - Psi4: An Open-Source Ab Initio Electronic Structure Package - Psi4 1.4a2.dev629 - - Git: Rev {master} 2938fc2 dirty - - - D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, - M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, - A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, - R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, - J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, - B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, - K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, - F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, - J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 - - Additional Code Authors - E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, - J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, - P. Verma, and M. H. Lechner - - Previous Authors, Complete List of Code Contributors, - and Citations for Specific Modules - https://github.com/psi4/psi4/blob/master/codemeta.json - https://github.com/psi4/psi4/graphs/contributors - http://psicode.org/psi4manual/master/introduction.html#citing-psifour - - ----------------------------------------------------------------------- - - - Psi4 started on: Monday, 24 October 2022 02:59PM - - Process ID: 18753 - Host: n090 - PSIDATADIR: /opt/psi/4/master/share/psi4 - Memory: 500.0 MiB - Threads: 4 - - ==> Input File <== - --------------------------------------------------------------------------- -# o-Benzyne preliminary computations - -memory 14 gb - -molecule { - 0 1 - units bohr - H -0.0000000000 -1.4190195595 0.9944761964 - O 0.0000000000 -0.0000000000 -0.1226087728 - H 0.0000000000 1.4190195595 0.9944761964 -} - -set { - basis cc-pvtz - reference rhf - e_convergence 10 - d_convergence 10 - r_convergence 8 - maxiter 300 - freeze_core True -} - -e, wfn = energy('ccsd(t)', return_wfn = True) -psi4.print_out('Giraffe The Energy is %.12f \n'%(e)) --------------------------------------------------------------------------- - - Memory set to 13.039 GiB by Python driver. - -Scratch directory: /tmp/795504.4.gen6.q/ - -*** tstart() called on n090 -*** at Mon Oct 24 14:59:10 2022 - - => Loading Basis Set <= - - Name: CC-PVTZ - Role: ORBITAL - Keyword: BASIS - atoms 1, 3 entry H line 23 file /opt/psi/4/master/share/psi4/basis/cc-pvtz.gbs - atoms 2 entry O line 262 file /opt/psi/4/master/share/psi4/basis/cc-pvtz.gbs - - - --------------------------------------------------------- - SCF - by Justin Turney, Rob Parrish, Andy Simmonett - and Daniel G. A. Smith - RHF Reference - 4 Threads, 13351 MiB Core - --------------------------------------------------------- - - ==> Geometry <== - - Molecular point group: c2v - Full point group: C2v - - Geometry (in Bohr), charge = 0, multiplicity = 1: - - Center X Y Z Mass - ------------ ----------------- ----------------- ----------------- ----------------- - H 0.000000000000 -1.419019559500 0.992066546420 1.007825032230 - O 0.000000000000 0.000000000000 -0.125018422780 15.994914619570 - H -0.000000000000 1.419019559500 0.992066546420 1.007825032230 - - Running in c2v symmetry. - - Rotational constants: A = 26.94958 B = 14.83209 C = 9.56684 [cm^-1] - Rotational constants: A = 807928.23113 B = 444654.84989 C = 286806.68913 [MHz] - Nuclear repulsion = 9.211904697718058 - - Charge = 0 - Multiplicity = 1 - Electrons = 10 - Nalpha = 5 - Nbeta = 5 - - ==> Algorithm <== - - SCF Algorithm Type is PK. - DIIS enabled. - MOM disabled. - Fractional occupation disabled. - Guess Type is SAD. - Energy threshold = 1.00e-10 - Density threshold = 1.00e-10 - Integral threshold = 0.00e+00 - - ==> Primary Basis <== - - Basis Set: CC-PVTZ - Blend: CC-PVTZ - Number of shells: 22 - Number of basis function: 58 - Number of Cartesian functions: 65 - Spherical Harmonics?: true - Max angular momentum: 3 - - ==> Integral Setup <== - - Using in-core PK algorithm. - Calculation information: - Number of atoms: 3 - Number of AO shells: 22 - Number of primitives: 42 - Number of atomic orbitals: 65 - Number of basis functions: 58 - - Integral cutoff 1.00e-12 - Number of threads: 4 - - Performing in-core PK - Using 2929232 doubles for integral storage. - We computed 43467 shell quartets total. - Whereas there are 32131 unique shell quartets. - 35.28 percent of shell quartets recomputed by reordering. - - ==> DiskJK: Disk-Based J/K Matrices <== - - J tasked: Yes - K tasked: Yes - wK tasked: No - Memory [MiB]: 10013 - Schwarz Cutoff: 1E-12 - - OpenMP threads: 4 - - Minimum eigenvalue in the overlap matrix is 2.2204366584E-03. - Reciprocal condition number of the overlap matrix is 5.0856287355E-04. - Using symmetric orthogonalization. - - ==> Pre-Iterations <== - - SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). - - ------------------------- - Irrep Nso Nmo - ------------------------- - A1 23 23 - A2 7 7 - B1 11 11 - B2 17 17 - ------------------------- - Total 58 58 - ------------------------- - - ==> Iterations <== - - Total Energy Delta E RMS |[F,P]| - - @RHF iter SAD: -75.50442055234336 -7.55044e+01 0.00000e+00 - @RHF iter 1: -75.97880236247386 -4.74382e-01 1.43753e-02 DIIS - @RHF iter 2: -76.03144011087635 -5.26377e-02 9.25870e-03 DIIS - @RHF iter 3: -76.05678562799910 -2.53455e-02 6.90476e-04 DIIS - @RHF iter 4: -76.05716999083054 -3.84363e-04 1.67690e-04 DIIS - @RHF iter 5: -76.05719395424150 -2.39634e-05 3.47163e-05 DIIS - @RHF iter 6: -76.05719546536210 -1.51112e-06 6.70819e-06 DIIS - @RHF iter 7: -76.05719552304488 -5.76828e-08 1.06615e-06 DIIS - @RHF iter 8: -76.05719552423257 -1.18769e-09 1.60601e-07 DIIS - @RHF iter 9: -76.05719552425998 -2.74127e-11 4.46572e-08 DIIS - @RHF iter 10: -76.05719552426217 -2.18847e-12 5.89148e-09 DIIS - @RHF iter 11: -76.05719552426220 -2.84217e-14 8.25254e-10 DIIS - @RHF iter 12: -76.05719552426221 -1.42109e-14 1.33389e-10 DIIS - @RHF iter 13: -76.05719552426220 1.42109e-14 1.62043e-11 DIIS - Energy and wave function converged. - - - ==> Post-Iterations <== - - Orbital Energies [Eh] - --------------------- - - Doubly Occupied: - - 1A1 -20.554916 2A1 -1.347192 1B2 -0.708841 - 3A1 -0.579878 1B1 -0.504912 - - Virtual: - - 4A1 0.142249 2B2 0.204390 3B2 0.543295 - 5A1 0.606601 6A1 0.667299 2B1 0.787220 - 7A1 0.796468 4B2 0.805832 1A2 0.863446 - 3B1 0.951517 8A1 1.131714 5B2 1.200756 - 6B2 1.526133 9A1 1.570847 4B1 2.041892 - 7B2 2.049488 2A2 2.064601 10A1 2.173517 - 11A1 2.232421 12A1 2.586468 8B2 2.968045 - 5B1 3.346816 13A1 3.487320 3A2 3.590850 - 9B2 3.664449 6B1 3.800635 10B2 3.880591 - 14A1 3.887986 4A2 3.966108 7B1 4.017439 - 11B2 4.074268 15A1 4.195849 5A2 4.311767 - 16A1 4.380293 12B2 4.604237 8B1 4.685346 - 13B2 4.869761 17A1 5.171136 18A1 5.252500 - 14B2 5.526288 9B1 6.059089 19A1 6.589026 - 10B1 6.926918 6A2 6.943815 11B1 7.005165 - 20A1 7.027565 15B2 7.049460 21A1 7.178580 - 7A2 7.243588 22A1 7.452145 16B2 7.802987 - 17B2 8.303478 23A1 12.898977 - - Final Occupation by Irrep: - A1 A2 B1 B2 - DOCC [ 3, 0, 1, 1 ] - - @RHF Final Energy: -76.05719552426220 - - => Energetics <= - - Nuclear Repulsion Energy = 9.2119046977180581 - One-Electron Energy = -123.1467221258976537 - Two-Electron Energy = 37.8776219039174009 - Total Energy = -76.0571955242621982 - -Computation Completed - - -Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] - -Properties computed using the SCF density matrix - - Nuclear Dipole Moment: [e a0] - X: 0.0000 Y: 0.0000 Z: 0.9840 - - Electronic Dipole Moment: [e a0] - X: 0.0000 Y: 0.0000 Z: -0.1819 - - Dipole Moment: [e a0] - X: 0.0000 Y: 0.0000 Z: 0.8020 Total: 0.8020 - - Dipole Moment: [D] - X: 0.0000 Y: 0.0000 Z: 2.0386 Total: 2.0386 - - -*** tstop() called on n090 at Mon Oct 24 14:59:11 2022 -Module time: - user time = 1.73 seconds = 0.03 minutes - system time = 0.02 seconds = 0.00 minutes - total time = 1 seconds = 0.02 minutes -Total time: - user time = 1.73 seconds = 0.03 minutes - system time = 0.02 seconds = 0.00 minutes - total time = 1 seconds = 0.02 minutes - MINTS: Wrapper to libmints. - by Justin Turney - - Calculation information: - Number of threads: 4 - Number of atoms: 3 - Number of AO shells: 22 - Number of SO shells: 16 - Number of primitives: 42 - Number of atomic orbitals: 65 - Number of basis functions: 58 - - Number of irreps: 4 - Integral cutoff 0.00e+00 - Number of functions per irrep: [ 23 7 11 17 ] - - OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals - stored in file 35. - - Computing two-electron integrals...done - Computed 360660 non-zero two-electron integrals. - Stored in file 33. - - -*** tstart() called on n090 -*** at Mon Oct 24 14:59:11 2022 - - - Wfn Parameters: - -------------------- - Wavefunction = CCSD_T - Number of irreps = 4 - Number of MOs = 58 - Number of active MOs = 57 - AO-Basis = NONE - Semicanonical = false - Reference = RHF - Print Level = 1 - - IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR - ----- ----- ------ ------ ------ ------ ------ - A1 23 1 2 0 20 0 - A2 7 0 0 0 7 0 - B1 11 0 1 0 10 0 - B2 17 0 1 0 16 0 - Transforming integrals... - IWL integrals will be deleted. - (OO|OO)... - Presorting SO-basis two-electron integrals. - Sorting File: SO Ints (nn|nn) nbuckets = 1 - Transforming the one-electron integrals and constructing Fock matrices - Starting first half-transformation. - Sorting half-transformed integrals. - First half integral transformation complete. - Starting second half-transformation. - Two-electron integral transformation complete. - (OO|OV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (OO|VV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (OV|OO)... - Starting first half-transformation. - Sorting half-transformed integrals. - First half integral transformation complete. - Starting second half-transformation. - Two-electron integral transformation complete. - (OV|OV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (OV|VV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (VV|OO)... - Starting first half-transformation. - Sorting half-transformed integrals. - First half integral transformation complete. - Starting second half-transformation. - Two-electron integral transformation complete. - (VV|OV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (VV|VV)... - Starting second half-transformation. - Two-electron integral transformation complete. - Frozen core energy = -61.32032010488116 - - Size of irrep 0 of integrals: 0.648 (MW) / 5.184 (MB) - Size of irrep 1 of integrals: 0.360 (MW) / 2.880 (MB) - Size of irrep 2 of integrals: 0.389 (MW) / 3.115 (MB) - Size of irrep 3 of integrals: 0.608 (MW) / 4.867 (MB) - Total: 2.006 (MW) / 16.046 (MB) - - Size of irrep 0 of integrals: 0.053 (MW) / 0.425 (MB) - Size of irrep 1 of integrals: 0.024 (MW) / 0.192 (MB) - Size of irrep 2 of integrals: 0.029 (MW) / 0.235 (MB) - Size of irrep 3 of integrals: 0.046 (MW) / 0.368 (MB) - Total: 0.152 (MW) / 1.220 (MB) - - Size of irrep 0 of tijab amplitudes: 0.005 (MW) / 0.039 (MB) - Size of irrep 1 of tijab amplitudes: 0.001 (MW) / 0.010 (MB) - Size of irrep 2 of tijab amplitudes: 0.002 (MW) / 0.020 (MB) - Size of irrep 3 of tijab amplitudes: 0.003 (MW) / 0.025 (MB) - Total: 0.012 (MW) / 0.093 (MB) - - Nuclear Rep. energy = 9.21190469771806 - SCF energy = -76.05719552426220 - One-electron energy = -41.61591439646610 - Two-electron energy = 17.66713427936697 - Reference energy = -76.05719552426223 - -*** tstop() called on n090 at Mon Oct 24 14:59:11 2022 -Module time: - user time = 0.42 seconds = 0.01 minutes - system time = 0.06 seconds = 0.00 minutes - total time = 0 seconds = 0.00 minutes -Total time: - user time = 2.60 seconds = 0.04 minutes - system time = 0.09 seconds = 0.00 minutes - total time = 1 seconds = 0.02 minutes - ************************** - * * - * CCENERGY * - * * - ************************** - - Nuclear Rep. energy (wfn) = 9.211904697718058 - SCF energy (wfn) = -76.057195524262198 - Reference energy (file100) = -76.057195524262227 - - Input parameters: - ----------------- - Wave function = CCSD_T - Reference wfn = RHF - Brueckner = No - Memory (Mbytes) = 14000.0 - Maxiter = 300 - R_Convergence = 1.0e-08 - E_Convergence = 1.0e-10 - Restart = Yes - DIIS = Yes - AO Basis = NONE - ABCD = NEW - Cache Level = 2 - Cache Type = LOW - Print Level = 1 - Num. of threads = 4 - # Amps to Print = 10 - Print MP2 Amps? = No - Analyze T2 Amps = No - Print Pair Ener = No - Local CC = No - SCS-MP2 = False - SCSN-MP2 = False - SCS-CCSD = False - -MP2 correlation energy -0.2614399975020811 - Solving CC Amplitude Equations - ------------------------------ - Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag - ---- --------------------- --------- ---------- ---------- ---------- -------- - 0 -0.261439997502081 0.000e+00 0.000000 0.000000 0.000000 0.115845 - 1 -0.261830140400047 2.895e-02 0.005670 0.009239 0.009239 0.119494 - 2 -0.266640455008172 9.950e-03 0.005867 0.009396 0.009396 0.124123 - 3 -0.267339420596539 3.183e-03 0.006446 0.010514 0.010514 0.125743 - 4 -0.267331647775493 6.457e-04 0.006483 0.010601 0.010601 0.125947 - 5 -0.267353165009497 2.025e-04 0.006503 0.010688 0.010688 0.125994 - 6 -0.267353728928736 6.005e-05 0.006508 0.010723 0.010723 0.125990 - 7 -0.267353820284085 1.932e-05 0.006511 0.010739 0.010739 0.125989 - 8 -0.267353520251449 4.975e-06 0.006512 0.010743 0.010743 0.125989 - 9 -0.267353433455381 1.020e-06 0.006512 0.010744 0.010744 0.125988 - 10 -0.267353446140572 2.273e-07 0.006512 0.010744 0.010744 0.125988 - 11 -0.267353444872453 4.411e-08 0.006512 0.010744 0.010744 0.125988 - 12 -0.267353446442119 9.734e-09 0.006512 0.010744 0.010744 0.125988 - 13 -0.267353446472728 2.347e-09 0.006512 0.010744 0.010744 0.125988 - 14 -0.267353446480468 5.809e-10 0.006512 0.010744 0.010744 0.125988 - - Iterations converged. - - - Largest TIA Amplitudes: - 2 27 -0.0074205654 - 3 41 -0.0057691778 - 1 0 0.0057456637 - 2 28 -0.0049517146 - 1 3 -0.0045666734 - 1 5 -0.0041276097 - 0 2 -0.0039651867 - 1 2 0.0038830471 - 3 46 -0.0038218078 - 1 11 -0.0037719377 - - Largest TIjAb Amplitudes: - 2 2 27 27 -0.0476024195 - 1 1 2 2 -0.0295948726 - 3 3 38 38 -0.0268066419 - 1 2 2 27 0.0258999743 - 2 1 27 2 0.0258999743 - 3 3 1 1 -0.0251287982 - 3 3 39 39 -0.0227242800 - 2 3 27 39 0.0222606390 - 3 2 39 27 0.0222606390 - 1 1 38 38 -0.0220399339 - - SCF energy (wfn) = -76.057195524262198 - Reference energy (file100) = -76.057195524262227 - - Opposite-spin MP2 correlation energy = -0.197934590356951 - Same-spin MP2 correlation energy = -0.063505407145130 - Singles MP2 correlation energy = -0.000000000000000 - MP2 correlation energy = -0.261439997502081 - * MP2 total energy = -76.318635521764307 - - Opposite-spin CCSD correlation energy = -0.210688679519075 - Same-spin CCSD correlation energy = -0.056664766961393 - Singles CCSD correlation energy = 0.000000000000000 - CCSD correlation energy = -0.267353446480468 - * CCSD total energy = -76.324548970742697 - - ************************** - * * - * CCTRIPLES * - * * - ************************** - - - Wave function = CCSD_T - Reference wfn = RHF - - Nuclear Rep. energy (wfn) = 9.211904697718058 - SCF energy (wfn) = -76.057195524262198 - Reference energy (file100) = -76.057195524262227 - CCSD energy (file100) = -0.267353446480468 - Total CCSD energy (file100) = -76.324548970742697 - - Number of ijk index combinations: 20 - Memory available in words : 1750000000 - ~Words needed per explicit thread: 32000 - Number of threads for explicit ijk threading: 4 - - MKL num_threads set to 1 for explicit threading. - - (T) energy = -0.007640199610620 - * CCSD(T) total energy = -76.332189170353317 - -Giraffe The Energy is -76.332189170353 - - Psi4 stopped on: Monday, 24 October 2022 02:59PM - Psi4 wall time for execution: 0:00:03.58 - -*** Psi4 exiting successfully. Buy a developer a beer! diff --git a/Example/1_H2O/psi4/CMA_0B/Redundants/manual_submission/Step3/Disps/4/timer.dat b/Example/1_H2O/psi4/CMA_0B/Redundants/manual_submission/Step3/Disps/4/timer.dat deleted file mode 100644 index 49684139..00000000 --- a/Example/1_H2O/psi4/CMA_0B/Redundants/manual_submission/Step3/Disps/4/timer.dat +++ /dev/null @@ -1,92 +0,0 @@ - -Host: n090 - -Timers On : Mon Oct 24 14:59:08 2022 -Timers Off: Mon Oct 24 14:59:13 2022 - -Wall Time: 5.47 seconds - - Time (seconds) -Module User System Wall Calls -Total PK formation time : 0.467u 0.017s 0.373w 1 calls -HF: Form core H : 0.050u 0.000s 0.007w 1 calls -HF: Form S/X : 0.000u 0.000s 0.000w 1 calls -HF: Guess : 1.267u 0.017s 0.200w 1 calls -SAD Guess : 1.200u 0.017s 0.190w 1 calls -HF: Form G : 0.333u 0.000s 0.048w 14 calls -JK: D : 0.000u 0.000s 0.000w 14 calls -JK: USO2AO : 0.017u 0.000s 0.001w 14 calls -JK: JK : 0.317u 0.000s 0.046w 14 calls -PK computes JK : 0.317u 0.000s 0.046w 14 calls -JK: AO2USO : 0.000u 0.000s 0.001w 14 calls -HF: Form F : 0.000u 0.000s 0.000w 14 calls -HF: Form D : 0.000u 0.000s 0.000w 14 calls -HF: DIIS : 0.117u 0.000s 0.026w 13 calls -DIISManager::add_entry : 0.100u 0.000s 0.020w 13 calls -DIISManager::extrapolate : 0.000u 0.000s 0.001w 13 calls -bMatrix setup : 0.000u 0.000s 0.000w 13 calls -bMatrix pseudoinverse : 0.000u 0.000s 0.000w 13 calls -New vector : 0.000u 0.000s 0.000w 13 calls -HF: Form C : 0.000u 0.000s 0.002w 13 calls -ccenergy : 9.533u 0.333s 1.892w 1 calls -F build : 0.033u 0.000s 0.012w 14 calls -Wmbej build : 0.217u 0.017s 0.021w 14 calls -C->Wmbej : 0.017u 0.000s 0.001w 14 calls -F->Wmbej : 0.117u 0.017s 0.012w 14 calls -E->Wmbej : 0.000u 0.000s 0.003w 14 calls -X->Wmbej : 0.067u 0.000s 0.004w 14 calls -Z : 0.000u 0.000s 0.002w 14 calls -T2 Build : 0.483u 0.150s 0.089w 14 calls -BT2 : 0.267u 0.133s 0.060w 14 calls -ABCD:new : 0.267u 0.133s 0.060w 14 calls -ABCD:S : 0.017u 0.050s 0.010w 14 calls -ABCD:A : 0.050u 0.050s 0.009w 14 calls -ABCD:axpy : 0.200u 0.033s 0.038w 14 calls -FT2 : 0.067u 0.017s 0.004w 14 calls -WmbejT2 : 0.067u 0.000s 0.007w 14 calls -CT2 : 0.033u 0.000s 0.010w 14 calls -cctriples : 0.750u 0.017s 0.145w 1 calls -ET_RHF : 0.150u 0.000s 0.024w 1 calls - --------------------------------------------------------------------------------------- -Total PK formation time : 0.467u 0.017s 0.373w 1 calls -HF: Form core H : 0.050u 0.000s 0.007w 1 calls -HF: Form S/X : 0.000u 0.000s 0.000w 1 calls -HF: Guess : 1.267u 0.017s 0.200w 1 calls -| SAD Guess : 1.200u 0.017s 0.190w 1 calls -HF: Form G : 0.333u 0.000s 0.048w 14 calls -| JK: D : 0.000u 0.000s 0.000w 14 calls -| JK: USO2AO : 0.017u 0.000s 0.001w 14 calls -| JK: JK : 0.317u 0.000s 0.046w 14 calls -| | PK computes JK : 0.317u 0.000s 0.046w 14 calls -| JK: AO2USO : 0.000u 0.000s 0.001w 14 calls -HF: Form F : 0.000u 0.000s 0.000w 14 calls -HF: Form D : 0.000u 0.000s 0.000w 14 calls -HF: DIIS : 0.117u 0.000s 0.026w 13 calls -| DIISManager::add_entry : 0.100u 0.000s 0.020w 13 calls -| DIISManager::extrapolate : 0.000u 0.000s 0.001w 13 calls -| | bMatrix setup : 0.000u 0.000s 0.000w 13 calls -| | bMatrix pseudoinverse : 0.000u 0.000s 0.000w 13 calls -| | New vector : 0.000u 0.000s 0.000w 13 calls -HF: Form C : 0.000u 0.000s 0.002w 13 calls -ccenergy : 9.533u 0.333s 1.892w 1 calls -| F build : 0.033u 0.000s 0.012w 14 calls -| Wmbej build : 0.217u 0.017s 0.021w 14 calls -| | C->Wmbej : 0.017u 0.000s 0.001w 14 calls -| | F->Wmbej : 0.117u 0.017s 0.012w 14 calls -| | E->Wmbej : 0.000u 0.000s 0.003w 14 calls -| | X->Wmbej : 0.067u 0.000s 0.004w 14 calls -| Z : 0.000u 0.000s 0.002w 14 calls -| T2 Build : 0.483u 0.150s 0.089w 14 calls -| | BT2 : 0.267u 0.133s 0.060w 14 calls -| | | ABCD:new : 0.267u 0.133s 0.060w 14 calls -| | | | ABCD:S : 0.017u 0.050s 0.010w 14 calls -| | | | ABCD:A : 0.050u 0.050s 0.009w 14 calls -| | | | ABCD:axpy : 0.200u 0.033s 0.038w 14 calls -| | FT2 : 0.067u 0.017s 0.004w 14 calls -| | WmbejT2 : 0.067u 0.000s 0.007w 14 calls -| | CT2 : 0.033u 0.000s 0.010w 14 calls -cctriples : 0.750u 0.017s 0.145w 1 calls -| ET_RHF : 0.150u 0.000s 0.024w 1 calls - -************************************************************************************** diff --git a/Example/1_H2O/psi4/CMA_0B/Redundants/manual_submission/Step3/Disps/5/ijk.dat b/Example/1_H2O/psi4/CMA_0B/Redundants/manual_submission/Step3/Disps/5/ijk.dat deleted file mode 100644 index 502f5c85..00000000 --- a/Example/1_H2O/psi4/CMA_0B/Redundants/manual_submission/Step3/Disps/5/ijk.dat +++ /dev/null @@ -1,85 +0,0 @@ -Total number of IJK combinations =: 20 -Num. of IJK with (Gi,Gj,Gk)=(0,0,0) =: 4 - thread 0: first_ijk=0, last_ijk=0 - thread 1: first_ijk=1, last_ijk=1 - thread 2: first_ijk=2, last_ijk=2 - thread 3: first_ijk=3, last_ijk=3 -Num. of IJK with (Gi,Gj,Gk)=(0,0,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,0,2) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,0,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,1,0) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,1,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,1,2) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,1,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,2,0) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,2,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,2,2) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,2,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,3,0) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,3,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,3,2) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,3,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,0,0) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,0,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,0,2) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,0,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,1,0) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,1,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,1,2) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,1,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,2,0) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,2,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,2,2) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,2,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,3,0) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,3,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,3,2) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,3,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(2,0,0) =: 3 - thread 0: first_ijk=0, last_ijk=0 - thread 1: first_ijk=1, last_ijk=1 - thread 2: first_ijk=2, last_ijk=2 -Num. of IJK with (Gi,Gj,Gk)=(2,0,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(2,0,2) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(2,0,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(2,1,0) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(2,1,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(2,1,2) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(2,1,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(2,2,0) =: 2 - thread 0: first_ijk=0, last_ijk=0 - thread 1: first_ijk=1, last_ijk=1 -Num. of IJK with (Gi,Gj,Gk)=(2,2,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(2,2,2) =: 1 - thread 0: first_ijk=0, last_ijk=0 -Num. of IJK with (Gi,Gj,Gk)=(2,2,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(2,3,0) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(2,3,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(2,3,2) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(2,3,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(3,0,0) =: 3 - thread 0: first_ijk=0, last_ijk=0 - thread 1: first_ijk=1, last_ijk=1 - thread 2: first_ijk=2, last_ijk=2 -Num. of IJK with (Gi,Gj,Gk)=(3,0,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(3,0,2) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(3,0,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(3,1,0) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(3,1,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(3,1,2) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(3,1,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(3,2,0) =: 2 - thread 0: first_ijk=0, last_ijk=0 - thread 1: first_ijk=1, last_ijk=1 -Num. of IJK with (Gi,Gj,Gk)=(3,2,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(3,2,2) =: 1 - thread 0: first_ijk=0, last_ijk=0 -Num. of IJK with (Gi,Gj,Gk)=(3,2,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(3,3,0) =: 2 - thread 0: first_ijk=0, last_ijk=0 - thread 1: first_ijk=1, last_ijk=1 -Num. of IJK with (Gi,Gj,Gk)=(3,3,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(3,3,2) =: 1 - thread 0: first_ijk=0, last_ijk=0 -Num. of IJK with (Gi,Gj,Gk)=(3,3,3) =: 1 - thread 0: first_ijk=0, last_ijk=0 diff --git a/Example/1_H2O/psi4/CMA_0B/Redundants/manual_submission/Step3/Disps/5/input.dat b/Example/1_H2O/psi4/CMA_0B/Redundants/manual_submission/Step3/Disps/5/input.dat deleted file mode 100644 index 005fe2c2..00000000 --- a/Example/1_H2O/psi4/CMA_0B/Redundants/manual_submission/Step3/Disps/5/input.dat +++ /dev/null @@ -1,24 +0,0 @@ -# o-Benzyne preliminary computations - -memory 14 gb - -molecule { - 0 1 - units bohr - H 0.0000000000 -1.4302315031 0.9973718515 - O 0.0000000000 0.0000000000 -0.1284000831 - H 0.0000000000 1.4302315031 0.9973718515 -} - -set { - basis cc-pvtz - reference rhf - e_convergence 10 - d_convergence 10 - r_convergence 8 - maxiter 300 - freeze_core True -} - -e, wfn = energy('ccsd(t)', return_wfn = True) -psi4.print_out('Giraffe The Energy is %.12f \n'%(e)) diff --git a/Example/1_H2O/psi4/CMA_0B/Redundants/manual_submission/Step3/Disps/5/output.dat b/Example/1_H2O/psi4/CMA_0B/Redundants/manual_submission/Step3/Disps/5/output.dat deleted file mode 100644 index b54b9d4c..00000000 --- a/Example/1_H2O/psi4/CMA_0B/Redundants/manual_submission/Step3/Disps/5/output.dat +++ /dev/null @@ -1,533 +0,0 @@ - - ----------------------------------------------------------------------- - Psi4: An Open-Source Ab Initio Electronic Structure Package - Psi4 1.4a2.dev629 - - Git: Rev {master} 2938fc2 dirty - - - D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, - M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, - A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, - R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, - J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, - B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, - K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, - F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, - J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 - - Additional Code Authors - E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, - J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, - P. Verma, and M. H. Lechner - - Previous Authors, Complete List of Code Contributors, - and Citations for Specific Modules - https://github.com/psi4/psi4/blob/master/codemeta.json - https://github.com/psi4/psi4/graphs/contributors - http://psicode.org/psi4manual/master/introduction.html#citing-psifour - - ----------------------------------------------------------------------- - - - Psi4 started on: Monday, 24 October 2022 02:59PM - - Process ID: 161616 - Host: n070 - PSIDATADIR: /opt/psi/4/master/share/psi4 - Memory: 500.0 MiB - Threads: 4 - - ==> Input File <== - --------------------------------------------------------------------------- -# o-Benzyne preliminary computations - -memory 14 gb - -molecule { - 0 1 - units bohr - H 0.0000000000 -1.4302315031 0.9973718515 - O 0.0000000000 0.0000000000 -0.1284000831 - H 0.0000000000 1.4302315031 0.9973718515 -} - -set { - basis cc-pvtz - reference rhf - e_convergence 10 - d_convergence 10 - r_convergence 8 - maxiter 300 - freeze_core True -} - -e, wfn = energy('ccsd(t)', return_wfn = True) -psi4.print_out('Giraffe The Energy is %.12f \n'%(e)) --------------------------------------------------------------------------- - - Memory set to 13.039 GiB by Python driver. - -Scratch directory: /tmp/795504.5.gen5.q/ - -*** tstart() called on n070 -*** at Mon Oct 24 14:59:41 2022 - - => Loading Basis Set <= - - Name: CC-PVTZ - Role: ORBITAL - Keyword: BASIS - atoms 1, 3 entry H line 23 file /opt/psi/4/master/share/psi4/basis/cc-pvtz.gbs - atoms 2 entry O line 262 file /opt/psi/4/master/share/psi4/basis/cc-pvtz.gbs - - - --------------------------------------------------------- - SCF - by Justin Turney, Rob Parrish, Andy Simmonett - and Daniel G. A. Smith - RHF Reference - 4 Threads, 13351 MiB Core - --------------------------------------------------------- - - ==> Geometry <== - - Molecular point group: c2v - Full point group: C2v - - Geometry (in Bohr), charge = 0, multiplicity = 1: - - Center X Y Z Mass - ------------ ----------------- ----------------- ----------------- ----------------- - H 0.000000000000 -1.430231503100 0.999781311188 1.007825032230 - O 0.000000000000 0.000000000000 -0.125990623412 15.994914619570 - H -0.000000000000 1.430231503100 0.999781311188 1.007825032230 - - Running in c2v symmetry. - - Rotational constants: A = 26.53528 B = 14.60046 C = 9.41826 [cm^-1] - Rotational constants: A = 795507.65884 B = 437710.65378 C = 282352.42201 [MHz] - Nuclear repulsion = 9.140106474070180 - - Charge = 0 - Multiplicity = 1 - Electrons = 10 - Nalpha = 5 - Nbeta = 5 - - ==> Algorithm <== - - SCF Algorithm Type is PK. - DIIS enabled. - MOM disabled. - Fractional occupation disabled. - Guess Type is SAD. - Energy threshold = 1.00e-10 - Density threshold = 1.00e-10 - Integral threshold = 0.00e+00 - - ==> Primary Basis <== - - Basis Set: CC-PVTZ - Blend: CC-PVTZ - Number of shells: 22 - Number of basis function: 58 - Number of Cartesian functions: 65 - Spherical Harmonics?: true - Max angular momentum: 3 - - ==> Integral Setup <== - - Using in-core PK algorithm. - Calculation information: - Number of atoms: 3 - Number of AO shells: 22 - Number of primitives: 42 - Number of atomic orbitals: 65 - Number of basis functions: 58 - - Integral cutoff 1.00e-12 - Number of threads: 4 - - Performing in-core PK - Using 2929232 doubles for integral storage. - We computed 43467 shell quartets total. - Whereas there are 32131 unique shell quartets. - 35.28 percent of shell quartets recomputed by reordering. - - ==> DiskJK: Disk-Based J/K Matrices <== - - J tasked: Yes - K tasked: Yes - wK tasked: No - Memory [MiB]: 10013 - Schwarz Cutoff: 1E-12 - - OpenMP threads: 4 - - Minimum eigenvalue in the overlap matrix is 2.2827252347E-03. - Reciprocal condition number of the overlap matrix is 5.2443056371E-04. - Using symmetric orthogonalization. - - ==> Pre-Iterations <== - - SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). - - ------------------------- - Irrep Nso Nmo - ------------------------- - A1 23 23 - A2 7 7 - B1 11 11 - B2 17 17 - ------------------------- - Total 58 58 - ------------------------- - - ==> Iterations <== - - Total Energy Delta E RMS |[F,P]| - - @RHF iter SAD: -75.49524492538055 -7.54952e+01 0.00000e+00 - @RHF iter 1: -75.97790354157809 -4.82659e-01 1.43554e-02 DIIS - @RHF iter 2: -76.03043268093974 -5.25291e-02 9.32282e-03 DIIS - @RHF iter 3: -76.05621905768797 -2.57864e-02 6.97168e-04 DIIS - @RHF iter 4: -76.05661434139506 -3.95284e-04 1.72021e-04 DIIS - @RHF iter 5: -76.05663987454979 -2.55332e-05 3.56664e-05 DIIS - @RHF iter 6: -76.05664148419066 -1.60964e-06 6.88359e-06 DIIS - @RHF iter 7: -76.05664154505882 -6.08682e-08 1.08955e-06 DIIS - @RHF iter 8: -76.05664154630519 -1.24636e-09 1.68130e-07 DIIS - @RHF iter 9: -76.05664154633595 -3.07665e-11 4.71897e-08 DIIS - @RHF iter 10: -76.05664154633840 -2.44427e-12 6.11242e-09 DIIS - @RHF iter 11: -76.05664154633847 -7.10543e-14 8.60996e-10 DIIS - @RHF iter 12: -76.05664154633845 1.42109e-14 1.39171e-10 DIIS - @RHF iter 13: -76.05664154633843 2.84217e-14 1.64822e-11 DIIS - Energy and wave function converged. - - - ==> Post-Iterations <== - - Orbital Energies [Eh] - --------------------- - - Doubly Occupied: - - 1A1 -20.556250 2A1 -1.343308 1B2 -0.704779 - 3A1 -0.578432 1B1 -0.504307 - - Virtual: - - 4A1 0.141473 2B2 0.203697 3B2 0.540199 - 5A1 0.602097 6A1 0.668677 2B1 0.787179 - 7A1 0.795124 4B2 0.805696 1A2 0.861851 - 3B1 0.950700 8A1 1.137194 5B2 1.196326 - 6B2 1.519400 9A1 1.559134 4B1 2.038703 - 7B2 2.060285 2A2 2.061684 10A1 2.171348 - 11A1 2.234874 12A1 2.582300 8B2 2.961464 - 5B1 3.347153 13A1 3.483536 3A2 3.585365 - 9B2 3.653742 6B1 3.794482 10B2 3.872211 - 14A1 3.885594 4A2 3.960755 7B1 4.016238 - 11B2 4.070978 15A1 4.186393 5A2 4.299889 - 16A1 4.369343 12B2 4.584280 8B1 4.678808 - 13B2 4.853727 17A1 5.143099 18A1 5.247835 - 14B2 5.521554 9B1 6.044229 19A1 6.560274 - 10B1 6.900299 6A2 6.931252 11B1 7.004089 - 20A1 7.006866 15B2 7.024612 21A1 7.174196 - 7A2 7.227154 22A1 7.446082 16B2 7.783389 - 17B2 8.270074 23A1 12.775016 - - Final Occupation by Irrep: - A1 A2 B1 B2 - DOCC [ 3, 0, 1, 1 ] - - @RHF Final Energy: -76.05664154633843 - - => Energetics <= - - Nuclear Repulsion Energy = 9.1401064740701798 - One-Electron Energy = -123.0193422533992589 - Two-Electron Energy = 37.8225942329906601 - Total Energy = -76.0566415463384260 - -Computation Completed - - -Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] - -Properties computed using the SCF density matrix - - Nuclear Dipole Moment: [e a0] - X: 0.0000 Y: 0.0000 Z: 0.9916 - - Electronic Dipole Moment: [e a0] - X: 0.0000 Y: 0.0000 Z: -0.1872 - - Dipole Moment: [e a0] - X: 0.0000 Y: 0.0000 Z: 0.8044 Total: 0.8044 - - Dipole Moment: [D] - X: 0.0000 Y: 0.0000 Z: 2.0446 Total: 2.0446 - - -*** tstop() called on n070 at Mon Oct 24 14:59:42 2022 -Module time: - user time = 2.75 seconds = 0.05 minutes - system time = 0.05 seconds = 0.00 minutes - total time = 1 seconds = 0.02 minutes -Total time: - user time = 2.75 seconds = 0.05 minutes - system time = 0.05 seconds = 0.00 minutes - total time = 1 seconds = 0.02 minutes - MINTS: Wrapper to libmints. - by Justin Turney - - Calculation information: - Number of threads: 4 - Number of atoms: 3 - Number of AO shells: 22 - Number of SO shells: 16 - Number of primitives: 42 - Number of atomic orbitals: 65 - Number of basis functions: 58 - - Number of irreps: 4 - Integral cutoff 0.00e+00 - Number of functions per irrep: [ 23 7 11 17 ] - - OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals - stored in file 35. - - Computing two-electron integrals...done - Computed 359446 non-zero two-electron integrals. - Stored in file 33. - - -*** tstart() called on n070 -*** at Mon Oct 24 14:59:42 2022 - - - Wfn Parameters: - -------------------- - Wavefunction = CCSD_T - Number of irreps = 4 - Number of MOs = 58 - Number of active MOs = 57 - AO-Basis = NONE - Semicanonical = false - Reference = RHF - Print Level = 1 - - IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR - ----- ----- ------ ------ ------ ------ ------ - A1 23 1 2 0 20 0 - A2 7 0 0 0 7 0 - B1 11 0 1 0 10 0 - B2 17 0 1 0 16 0 - Transforming integrals... - IWL integrals will be deleted. - (OO|OO)... - Presorting SO-basis two-electron integrals. - Sorting File: SO Ints (nn|nn) nbuckets = 1 - Transforming the one-electron integrals and constructing Fock matrices - Starting first half-transformation. - Sorting half-transformed integrals. - First half integral transformation complete. - Starting second half-transformation. - Two-electron integral transformation complete. - (OO|OV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (OO|VV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (OV|OO)... - Starting first half-transformation. - Sorting half-transformed integrals. - First half integral transformation complete. - Starting second half-transformation. - Two-electron integral transformation complete. - (OV|OV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (OV|VV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (VV|OO)... - Starting first half-transformation. - Sorting half-transformed integrals. - First half integral transformation complete. - Starting second half-transformation. - Two-electron integral transformation complete. - (VV|OV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (VV|VV)... - Starting second half-transformation. - Two-electron integral transformation complete. - Frozen core energy = -61.30307681306065 - - Size of irrep 0 of integrals: 0.648 (MW) / 5.184 (MB) - Size of irrep 1 of integrals: 0.360 (MW) / 2.880 (MB) - Size of irrep 2 of integrals: 0.389 (MW) / 3.115 (MB) - Size of irrep 3 of integrals: 0.608 (MW) / 4.867 (MB) - Total: 2.006 (MW) / 16.046 (MB) - - Size of irrep 0 of integrals: 0.053 (MW) / 0.425 (MB) - Size of irrep 1 of integrals: 0.024 (MW) / 0.192 (MB) - Size of irrep 2 of integrals: 0.029 (MW) / 0.235 (MB) - Size of irrep 3 of integrals: 0.046 (MW) / 0.368 (MB) - Total: 0.152 (MW) / 1.220 (MB) - - Size of irrep 0 of tijab amplitudes: 0.005 (MW) / 0.039 (MB) - Size of irrep 1 of tijab amplitudes: 0.001 (MW) / 0.010 (MB) - Size of irrep 2 of tijab amplitudes: 0.002 (MW) / 0.020 (MB) - Size of irrep 3 of tijab amplitudes: 0.003 (MW) / 0.025 (MB) - Total: 0.012 (MW) / 0.093 (MB) - - Nuclear Rep. energy = 9.14010647407018 - SCF energy = -76.05664154633843 - One-electron energy = -41.52568886768393 - Two-electron energy = 17.63201766033597 - Reference energy = -76.05664154633843 - -*** tstop() called on n070 at Mon Oct 24 14:59:42 2022 -Module time: - user time = 0.41 seconds = 0.01 minutes - system time = 0.09 seconds = 0.00 minutes - total time = 0 seconds = 0.00 minutes -Total time: - user time = 3.77 seconds = 0.06 minutes - system time = 0.16 seconds = 0.00 minutes - total time = 1 seconds = 0.02 minutes - ************************** - * * - * CCENERGY * - * * - ************************** - - Nuclear Rep. energy (wfn) = 9.140106474070180 - SCF energy (wfn) = -76.056641546338426 - Reference energy (file100) = -76.056641546338426 - - Input parameters: - ----------------- - Wave function = CCSD_T - Reference wfn = RHF - Brueckner = No - Memory (Mbytes) = 14000.0 - Maxiter = 300 - R_Convergence = 1.0e-08 - E_Convergence = 1.0e-10 - Restart = Yes - DIIS = Yes - AO Basis = NONE - ABCD = NEW - Cache Level = 2 - Cache Type = LOW - Print Level = 1 - Num. of threads = 4 - # Amps to Print = 10 - Print MP2 Amps? = No - Analyze T2 Amps = No - Print Pair Ener = No - Local CC = No - SCS-MP2 = False - SCSN-MP2 = False - SCS-CCSD = False - -MP2 correlation energy -0.2619831384762842 - Solving CC Amplitude Equations - ------------------------------ - Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag - ---- --------------------- --------- ---------- ---------- ---------- -------- - 0 -0.261983138476284 0.000e+00 0.000000 0.000000 0.000000 0.116576 - 1 -0.262226178760577 2.929e-02 0.005744 0.009356 0.009356 0.120249 - 2 -0.267109282014324 1.014e-02 0.005943 0.009516 0.009516 0.124985 - 3 -0.267830815683136 3.269e-03 0.006540 0.010675 0.010675 0.126669 - 4 -0.267823151569473 6.659e-04 0.006579 0.010771 0.010771 0.126882 - 5 -0.267845480654242 2.117e-04 0.006601 0.010865 0.010865 0.126931 - 6 -0.267846001544122 6.348e-05 0.006607 0.010903 0.010903 0.126927 - 7 -0.267846080446138 2.032e-05 0.006610 0.010920 0.010920 0.126925 - 8 -0.267845758448233 5.224e-06 0.006610 0.010924 0.010924 0.126925 - 9 -0.267845667118351 1.077e-06 0.006611 0.010925 0.010925 0.126925 - 10 -0.267845680279797 2.424e-07 0.006611 0.010925 0.010925 0.126925 - 11 -0.267845678938305 4.712e-08 0.006611 0.010925 0.010925 0.126925 - 12 -0.267845680622278 1.048e-08 0.006611 0.010925 0.010925 0.126925 - 13 -0.267845680668519 2.508e-09 0.006611 0.010925 0.010925 0.126925 - 14 -0.267845680679237 6.275e-10 0.006611 0.010925 0.010925 0.126925 - - Iterations converged. - - - Largest TIA Amplitudes: - 2 27 -0.0076263703 - 1 0 0.0059549046 - 3 41 -0.0058727684 - 2 28 -0.0049162962 - 1 3 -0.0045528077 - 1 5 -0.0042461409 - 0 2 -0.0040828469 - 3 46 -0.0038740312 - 1 2 0.0038312570 - 1 11 -0.0037987674 - - Largest TIjAb Amplitudes: - 2 2 27 27 -0.0477127378 - 1 1 2 2 -0.0295829370 - 3 3 38 38 -0.0273494794 - 1 2 2 27 0.0259501502 - 2 1 27 2 0.0259501502 - 3 3 1 1 -0.0255194503 - 3 3 39 39 -0.0226194348 - 1 1 38 38 -0.0222719756 - 2 3 27 39 0.0222668043 - 3 2 39 27 0.0222668043 - - SCF energy (wfn) = -76.056641546338426 - Reference energy (file100) = -76.056641546338426 - - Opposite-spin MP2 correlation energy = -0.198363050790996 - Same-spin MP2 correlation energy = -0.063620087685288 - Singles MP2 correlation energy = -0.000000000000000 - MP2 correlation energy = -0.261983138476284 - * MP2 total energy = -76.318624684814708 - - Opposite-spin CCSD correlation energy = -0.211163008591429 - Same-spin CCSD correlation energy = -0.056682672087808 - Singles CCSD correlation energy = 0.000000000000000 - CCSD correlation energy = -0.267845680679237 - * CCSD total energy = -76.324487227017670 - - ************************** - * * - * CCTRIPLES * - * * - ************************** - - - Wave function = CCSD_T - Reference wfn = RHF - - Nuclear Rep. energy (wfn) = 9.140106474070180 - SCF energy (wfn) = -76.056641546338426 - Reference energy (file100) = -76.056641546338426 - CCSD energy (file100) = -0.267845680679237 - Total CCSD energy (file100) = -76.324487227017670 - - Number of ijk index combinations: 20 - Memory available in words : 1750000000 - ~Words needed per explicit thread: 32000 - Number of threads for explicit ijk threading: 4 - - MKL num_threads set to 1 for explicit threading. - - (T) energy = -0.007702419716674 - * CCSD(T) total energy = -76.332189646734335 - -Giraffe The Energy is -76.332189646734 - - Psi4 stopped on: Monday, 24 October 2022 02:59PM - Psi4 wall time for execution: 0:00:05.04 - -*** Psi4 exiting successfully. Buy a developer a beer! diff --git a/Example/1_H2O/psi4/CMA_0B/Redundants/manual_submission/Step3/Disps/5/timer.dat b/Example/1_H2O/psi4/CMA_0B/Redundants/manual_submission/Step3/Disps/5/timer.dat deleted file mode 100644 index 50418df0..00000000 --- a/Example/1_H2O/psi4/CMA_0B/Redundants/manual_submission/Step3/Disps/5/timer.dat +++ /dev/null @@ -1,92 +0,0 @@ - -Host: n070 - -Timers On : Mon Oct 24 14:59:39 2022 -Timers Off: Mon Oct 24 14:59:46 2022 - -Wall Time: 6.56 seconds - - Time (seconds) -Module User System Wall Calls -Total PK formation time : 1.183u 0.017s 0.293w 1 calls -HF: Form core H : 0.050u 0.000s 0.010w 1 calls -HF: Form S/X : 0.017u 0.000s 0.000w 1 calls -HF: Guess : 2.100u 0.050s 0.323w 1 calls -SAD Guess : 2.017u 0.050s 0.309w 1 calls -HF: Form G : 0.300u 0.000s 0.043w 14 calls -JK: D : 0.000u 0.000s 0.000w 14 calls -JK: USO2AO : 0.000u 0.000s 0.001w 14 calls -JK: JK : 0.283u 0.000s 0.040w 14 calls -PK computes JK : 0.283u 0.000s 0.040w 14 calls -JK: AO2USO : 0.017u 0.000s 0.001w 14 calls -HF: Form F : 0.000u 0.000s 0.000w 14 calls -HF: Form D : 0.000u 0.000s 0.000w 14 calls -HF: DIIS : 0.050u 0.000s 0.009w 13 calls -DIISManager::add_entry : 0.017u 0.000s 0.002w 13 calls -DIISManager::extrapolate : 0.000u 0.000s 0.002w 13 calls -bMatrix setup : 0.000u 0.000s 0.001w 13 calls -bMatrix pseudoinverse : 0.000u 0.000s 0.001w 13 calls -New vector : 0.000u 0.000s 0.000w 13 calls -HF: Form C : 0.000u 0.000s 0.002w 13 calls -ccenergy : 15.850u 1.233s 3.129w 1 calls -F build : 0.217u 0.017s 0.034w 14 calls -Wmbej build : 0.383u 0.050s 0.061w 14 calls -C->Wmbej : 0.017u 0.000s 0.002w 14 calls -F->Wmbej : 0.200u 0.033s 0.036w 14 calls -E->Wmbej : 0.067u 0.017s 0.009w 14 calls -X->Wmbej : 0.050u 0.000s 0.011w 14 calls -Z : 0.050u 0.000s 0.007w 14 calls -T2 Build : 1.417u 0.233s 0.247w 14 calls -BT2 : 0.917u 0.167s 0.165w 14 calls -ABCD:new : 0.917u 0.167s 0.165w 14 calls -ABCD:S : 0.133u 0.000s 0.027w 14 calls -ABCD:A : 0.150u 0.033s 0.026w 14 calls -ABCD:axpy : 0.583u 0.117s 0.106w 14 calls -FT2 : 0.050u 0.017s 0.010w 14 calls -WmbejT2 : 0.150u 0.033s 0.019w 14 calls -CT2 : 0.150u 0.017s 0.029w 14 calls -cctriples : 1.283u 0.083s 0.242w 1 calls -ET_RHF : 0.350u 0.017s 0.055w 1 calls - --------------------------------------------------------------------------------------- -Total PK formation time : 1.183u 0.017s 0.293w 1 calls -HF: Form core H : 0.050u 0.000s 0.010w 1 calls -HF: Form S/X : 0.017u 0.000s 0.000w 1 calls -HF: Guess : 2.100u 0.050s 0.323w 1 calls -| SAD Guess : 2.017u 0.050s 0.309w 1 calls -HF: Form G : 0.300u 0.000s 0.043w 14 calls -| JK: D : 0.000u 0.000s 0.000w 14 calls -| JK: USO2AO : 0.000u 0.000s 0.001w 14 calls -| JK: JK : 0.283u 0.000s 0.040w 14 calls -| | PK computes JK : 0.283u 0.000s 0.040w 14 calls -| JK: AO2USO : 0.017u 0.000s 0.001w 14 calls -HF: Form F : 0.000u 0.000s 0.000w 14 calls -HF: Form D : 0.000u 0.000s 0.000w 14 calls -HF: DIIS : 0.050u 0.000s 0.009w 13 calls -| DIISManager::add_entry : 0.017u 0.000s 0.002w 13 calls -| DIISManager::extrapolate : 0.000u 0.000s 0.002w 13 calls -| | bMatrix setup : 0.000u 0.000s 0.001w 13 calls -| | bMatrix pseudoinverse : 0.000u 0.000s 0.001w 13 calls -| | New vector : 0.000u 0.000s 0.000w 13 calls -HF: Form C : 0.000u 0.000s 0.002w 13 calls -ccenergy : 15.850u 1.233s 3.129w 1 calls -| F build : 0.217u 0.017s 0.034w 14 calls -| Wmbej build : 0.383u 0.050s 0.061w 14 calls -| | C->Wmbej : 0.017u 0.000s 0.002w 14 calls -| | F->Wmbej : 0.200u 0.033s 0.036w 14 calls -| | E->Wmbej : 0.067u 0.017s 0.009w 14 calls -| | X->Wmbej : 0.050u 0.000s 0.011w 14 calls -| Z : 0.050u 0.000s 0.007w 14 calls -| T2 Build : 1.417u 0.233s 0.247w 14 calls -| | BT2 : 0.917u 0.167s 0.165w 14 calls -| | | ABCD:new : 0.917u 0.167s 0.165w 14 calls -| | | | ABCD:S : 0.133u 0.000s 0.027w 14 calls -| | | | ABCD:A : 0.150u 0.033s 0.026w 14 calls -| | | | ABCD:axpy : 0.583u 0.117s 0.106w 14 calls -| | FT2 : 0.050u 0.017s 0.010w 14 calls -| | WmbejT2 : 0.150u 0.033s 0.019w 14 calls -| | CT2 : 0.150u 0.017s 0.029w 14 calls -cctriples : 1.283u 0.083s 0.242w 1 calls -| ET_RHF : 0.350u 0.017s 0.055w 1 calls - -************************************************************************************** diff --git a/Example/1_H2O/psi4/CMA_0B/Redundants/manual_submission/Step3/Disps/6/ijk.dat b/Example/1_H2O/psi4/CMA_0B/Redundants/manual_submission/Step3/Disps/6/ijk.dat deleted file mode 100644 index c7020b85..00000000 --- a/Example/1_H2O/psi4/CMA_0B/Redundants/manual_submission/Step3/Disps/6/ijk.dat +++ /dev/null @@ -1,21 +0,0 @@ -Total number of IJK combinations =: 20 -Num. of IJK with (Gi,Gj,Gk)=(0,0,0) =: 10 - thread 0: first_ijk=0, last_ijk=2 - thread 1: first_ijk=3, last_ijk=5 - thread 2: first_ijk=6, last_ijk=7 - thread 3: first_ijk=8, last_ijk=9 -Num. of IJK with (Gi,Gj,Gk)=(0,0,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,1,0) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,1,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,0,0) =: 6 - thread 0: first_ijk=0, last_ijk=1 - thread 1: first_ijk=2, last_ijk=3 - thread 2: first_ijk=4, last_ijk=4 - thread 3: first_ijk=5, last_ijk=5 -Num. of IJK with (Gi,Gj,Gk)=(1,0,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,1,0) =: 3 - thread 0: first_ijk=0, last_ijk=0 - thread 1: first_ijk=1, last_ijk=1 - thread 2: first_ijk=2, last_ijk=2 -Num. of IJK with (Gi,Gj,Gk)=(1,1,1) =: 1 - thread 0: first_ijk=0, last_ijk=0 diff --git a/Example/1_H2O/psi4/CMA_0B/Redundants/manual_submission/Step3/Disps/6/input.dat b/Example/1_H2O/psi4/CMA_0B/Redundants/manual_submission/Step3/Disps/6/input.dat deleted file mode 100644 index a05aa3b3..00000000 --- a/Example/1_H2O/psi4/CMA_0B/Redundants/manual_submission/Step3/Disps/6/input.dat +++ /dev/null @@ -1,24 +0,0 @@ -# o-Benzyne preliminary computations - -memory 14 gb - -molecule { - 0 1 - units bohr - H 0.0000000000 -1.4221446069 0.9939633569 - O 0.0000000000 -0.0049723254 -0.1254971809 - H 0.0000000000 1.4271169322 0.9978774440 -} - -set { - basis cc-pvtz - reference rhf - e_convergence 10 - d_convergence 10 - r_convergence 8 - maxiter 300 - freeze_core True -} - -e, wfn = energy('ccsd(t)', return_wfn = True) -psi4.print_out('Giraffe The Energy is %.12f \n'%(e)) diff --git a/Example/1_H2O/psi4/CMA_0B/Redundants/manual_submission/Step3/Disps/6/output.dat b/Example/1_H2O/psi4/CMA_0B/Redundants/manual_submission/Step3/Disps/6/output.dat deleted file mode 100644 index d5655f4d..00000000 --- a/Example/1_H2O/psi4/CMA_0B/Redundants/manual_submission/Step3/Disps/6/output.dat +++ /dev/null @@ -1,523 +0,0 @@ - - ----------------------------------------------------------------------- - Psi4: An Open-Source Ab Initio Electronic Structure Package - Psi4 1.4a2.dev629 - - Git: Rev {master} 2938fc2 dirty - - - D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, - M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, - A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, - R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, - J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, - B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, - K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, - F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, - J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 - - Additional Code Authors - E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, - J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, - P. Verma, and M. H. Lechner - - Previous Authors, Complete List of Code Contributors, - and Citations for Specific Modules - https://github.com/psi4/psi4/blob/master/codemeta.json - https://github.com/psi4/psi4/graphs/contributors - http://psicode.org/psi4manual/master/introduction.html#citing-psifour - - ----------------------------------------------------------------------- - - - Psi4 started on: Monday, 24 October 2022 02:59PM - - Process ID: 24758 - Host: n089 - PSIDATADIR: /opt/psi/4/master/share/psi4 - Memory: 500.0 MiB - Threads: 4 - - ==> Input File <== - --------------------------------------------------------------------------- -# o-Benzyne preliminary computations - -memory 14 gb - -molecule { - 0 1 - units bohr - H 0.0000000000 -1.4221446069 0.9939633569 - O 0.0000000000 -0.0049723254 -0.1254971809 - H 0.0000000000 1.4271169322 0.9978774440 -} - -set { - basis cc-pvtz - reference rhf - e_convergence 10 - d_convergence 10 - r_convergence 8 - maxiter 300 - freeze_core True -} - -e, wfn = energy('ccsd(t)', return_wfn = True) -psi4.print_out('Giraffe The Energy is %.12f \n'%(e)) --------------------------------------------------------------------------- - - Memory set to 13.039 GiB by Python driver. - -Scratch directory: /tmp/795504.6.gen6.q/ - -*** tstart() called on n089 -*** at Mon Oct 24 14:59:37 2022 - - => Loading Basis Set <= - - Name: CC-PVTZ - Role: ORBITAL - Keyword: BASIS - atoms 1, 3 entry H line 23 file /opt/psi/4/master/share/psi4/basis/cc-pvtz.gbs - atoms 2 entry O line 262 file /opt/psi/4/master/share/psi4/basis/cc-pvtz.gbs - - - --------------------------------------------------------- - SCF - by Justin Turney, Rob Parrish, Andy Simmonett - and Daniel G. A. Smith - RHF Reference - 4 Threads, 13351 MiB Core - --------------------------------------------------------- - - ==> Geometry <== - - Molecular point group: cs - Full point group: Cs - - Geometry (in Bohr), charge = 0, multiplicity = 1: - - Center X Y Z Mass - ------------ ----------------- ----------------- ----------------- ----------------- - H 1.418006997245 -0.993957231280 0.000000000000 1.007825032230 - O 0.000834715745 0.125503306520 0.000000000000 15.994914619570 - H -1.431254541855 -0.997871318380 0.000000000000 1.007825032230 - - Running in cs symmetry. - - Rotational constants: A = 26.74439 B = 14.71429 C = 9.49198 [cm^-1] - Rotational constants: A = 801776.73276 B = 441123.42706 C = 284562.27743 [MHz] - Nuclear repulsion = 9.175997752373910 - - Charge = 0 - Multiplicity = 1 - Electrons = 10 - Nalpha = 5 - Nbeta = 5 - - ==> Algorithm <== - - SCF Algorithm Type is PK. - DIIS enabled. - MOM disabled. - Fractional occupation disabled. - Guess Type is SAD. - Energy threshold = 1.00e-10 - Density threshold = 1.00e-10 - Integral threshold = 0.00e+00 - - ==> Primary Basis <== - - Basis Set: CC-PVTZ - Blend: CC-PVTZ - Number of shells: 22 - Number of basis function: 58 - Number of Cartesian functions: 65 - Spherical Harmonics?: true - Max angular momentum: 3 - - ==> Integral Setup <== - - Using in-core PK algorithm. - Calculation information: - Number of atoms: 3 - Number of AO shells: 22 - Number of primitives: 42 - Number of atomic orbitals: 65 - Number of basis functions: 58 - - Integral cutoff 1.00e-12 - Number of threads: 4 - - Performing in-core PK - Using 2929232 doubles for integral storage. - We computed 43467 shell quartets total. - Whereas there are 32131 unique shell quartets. - 35.28 percent of shell quartets recomputed by reordering. - - ==> DiskJK: Disk-Based J/K Matrices <== - - J tasked: Yes - K tasked: Yes - wK tasked: No - Memory [MiB]: 10013 - Schwarz Cutoff: 1E-12 - - OpenMP threads: 4 - - Minimum eigenvalue in the overlap matrix is 2.5222793325E-03. - Reciprocal condition number of the overlap matrix is 4.9300249924E-04. - Using symmetric orthogonalization. - - ==> Pre-Iterations <== - - SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). - - ------------------------- - Irrep Nso Nmo - ------------------------- - A' 40 40 - A" 18 18 - ------------------------- - Total 58 58 - ------------------------- - - ==> Iterations <== - - Total Energy Delta E RMS |[F,P]| - - @RHF iter SAD: -75.49982990580993 -7.54998e+01 0.00000e+00 - @RHF iter 1: -75.97834956930032 -4.78520e-01 1.02943e-02 DIIS - @RHF iter 2: -76.03093590716050 -5.25863e-02 6.65787e-03 DIIS - @RHF iter 3: -76.05650222756586 -2.55663e-02 4.97220e-04 DIIS - @RHF iter 4: -76.05689212343788 -3.89896e-04 1.21735e-04 DIIS - @RHF iter 5: -76.05691687700292 -2.47536e-05 2.52303e-05 DIIS - @RHF iter 6: -76.05691843886930 -1.56187e-06 4.87434e-06 DIIS - @RHF iter 7: -76.05691849826209 -5.93928e-08 7.73255e-07 DIIS - @RHF iter 8: -76.05691849948249 -1.22040e-09 1.18036e-07 DIIS - @RHF iter 9: -76.05691849951157 -2.90754e-11 3.30063e-08 DIIS - @RHF iter 10: -76.05691849951410 -2.52953e-12 4.32460e-09 DIIS - @RHF iter 11: -76.05691849951408 1.42109e-14 6.29488e-10 DIIS - @RHF iter 12: -76.05691849951413 -4.26326e-14 1.24971e-10 DIIS - @RHF iter 13: -76.05691849951414 -1.42109e-14 2.20297e-11 DIIS - Energy and wave function converged. - - - ==> Post-Iterations <== - - Orbital Energies [Eh] - --------------------- - - Doubly Occupied: - - 1Ap -20.555582 2Ap -1.345254 3Ap -0.706810 - 4Ap -0.579150 1App -0.504609 - - Virtual: - - 5Ap 0.141858 6Ap 0.204047 7Ap 0.541684 - 8Ap 0.604408 9Ap 0.667983 2App 0.787191 - 10Ap 0.795795 11Ap 0.805775 3App 0.862663 - 4App 0.951103 12Ap 1.134401 13Ap 1.198550 - 14Ap 1.522148 15Ap 1.565635 5App 2.040152 - 16Ap 2.054906 6App 2.063289 17Ap 2.172471 - 18Ap 2.233642 19Ap 2.584353 20Ap 2.964785 - 7App 3.346991 21Ap 3.485406 8App 3.588102 - 22Ap 3.659063 9App 3.797567 23Ap 3.876020 - 24Ap 3.887132 10App 3.963392 11App 4.016808 - 25Ap 4.072523 26Ap 4.191261 12App 4.305846 - 27Ap 4.374883 28Ap 4.594173 13App 4.682107 - 29Ap 4.861363 30Ap 5.157623 31Ap 5.250128 - 32Ap 5.523857 14App 6.051665 33Ap 6.574661 - 15App 6.910012 16App 6.940886 17App 7.004761 - 34Ap 7.012527 35Ap 7.042028 36Ap 7.176123 - 18App 7.235497 37Ap 7.448982 38Ap 7.793290 - 39Ap 8.286717 40Ap 12.837042 - - Final Occupation by Irrep: - Ap App - DOCC [ 4, 1 ] - - @RHF Final Energy: -76.05691849951414 - - => Energetics <= - - Nuclear Repulsion Energy = 9.1759977523739096 - One-Electron Energy = -123.0830212545642581 - Two-Electron Energy = 37.8501050026762158 - Total Energy = -76.0569184995141399 - -Computation Completed - - -Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] - -Properties computed using the SCF density matrix - - Nuclear Dipole Moment: [e a0] - X: -0.0066 Y: -0.9878 Z: 0.0000 - - Electronic Dipole Moment: [e a0] - X: 0.0029 Y: 0.1846 Z: 0.0000 - - Dipole Moment: [e a0] - X: -0.0036 Y: -0.8032 Z: 0.0000 Total: 0.8032 - - Dipole Moment: [D] - X: -0.0092 Y: -2.0416 Z: 0.0000 Total: 2.0416 - - -*** tstop() called on n089 at Mon Oct 24 14:59:38 2022 -Module time: - user time = 1.69 seconds = 0.03 minutes - system time = 0.02 seconds = 0.00 minutes - total time = 1 seconds = 0.02 minutes -Total time: - user time = 1.69 seconds = 0.03 minutes - system time = 0.02 seconds = 0.00 minutes - total time = 1 seconds = 0.02 minutes - MINTS: Wrapper to libmints. - by Justin Turney - - Calculation information: - Number of threads: 4 - Number of atoms: 3 - Number of AO shells: 22 - Number of SO shells: 22 - Number of primitives: 42 - Number of atomic orbitals: 65 - Number of basis functions: 58 - - Number of irreps: 2 - Integral cutoff 0.00e+00 - Number of functions per irrep: [ 40 18 ] - - OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals - stored in file 35. - - Computing two-electron integrals...done - Computed 711555 non-zero two-electron integrals. - Stored in file 33. - - -*** tstart() called on n089 -*** at Mon Oct 24 14:59:38 2022 - - - Wfn Parameters: - -------------------- - Wavefunction = CCSD_T - Number of irreps = 2 - Number of MOs = 58 - Number of active MOs = 57 - AO-Basis = NONE - Semicanonical = false - Reference = RHF - Print Level = 1 - - IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR - ----- ----- ------ ------ ------ ------ ------ - Ap 40 1 3 0 36 0 - App 18 0 1 0 17 0 - Transforming integrals... - IWL integrals will be deleted. - (OO|OO)... - Presorting SO-basis two-electron integrals. - Sorting File: SO Ints (nn|nn) nbuckets = 1 - Transforming the one-electron integrals and constructing Fock matrices - Starting first half-transformation. - Sorting half-transformed integrals. - First half integral transformation complete. - Starting second half-transformation. - Two-electron integral transformation complete. - (OO|OV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (OO|VV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (OV|OO)... - Starting first half-transformation. - Sorting half-transformed integrals. - First half integral transformation complete. - Starting second half-transformation. - Two-electron integral transformation complete. - (OV|OV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (OV|VV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (VV|OO)... - Starting first half-transformation. - Sorting half-transformed integrals. - First half integral transformation complete. - Starting second half-transformation. - Two-electron integral transformation complete. - (VV|OV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (VV|VV)... - Starting second half-transformation. - Two-electron integral transformation complete. - Frozen core energy = -61.31169827071542 - - Size of irrep 0 of integrals: 2.512 (MW) / 20.098 (MB) - Size of irrep 1 of integrals: 1.498 (MW) / 11.985 (MB) - Total: 4.010 (MW) / 32.083 (MB) - - Size of irrep 0 of integrals: 0.198 (MW) / 1.585 (MB) - Size of irrep 1 of integrals: 0.106 (MW) / 0.852 (MB) - Total: 0.305 (MW) / 2.437 (MB) - - Size of irrep 0 of tijab amplitudes: 0.016 (MW) / 0.127 (MB) - Size of irrep 1 of tijab amplitudes: 0.007 (MW) / 0.059 (MB) - Total: 0.023 (MW) / 0.186 (MB) - - Nuclear Rep. energy = 9.17599775237391 - SCF energy = -76.05691849951414 - One-electron energy = -41.57078924405797 - Two-electron energy = 17.64957126288536 - Reference energy = -76.05691849951413 - -*** tstop() called on n089 at Mon Oct 24 14:59:38 2022 -Module time: - user time = 1.34 seconds = 0.02 minutes - system time = 0.10 seconds = 0.00 minutes - total time = 0 seconds = 0.00 minutes -Total time: - user time = 3.58 seconds = 0.06 minutes - system time = 0.13 seconds = 0.00 minutes - total time = 1 seconds = 0.02 minutes - ************************** - * * - * CCENERGY * - * * - ************************** - - Nuclear Rep. energy (wfn) = 9.175997752373910 - SCF energy (wfn) = -76.056918499514140 - Reference energy (file100) = -76.056918499514126 - - Input parameters: - ----------------- - Wave function = CCSD_T - Reference wfn = RHF - Brueckner = No - Memory (Mbytes) = 14000.0 - Maxiter = 300 - R_Convergence = 1.0e-08 - E_Convergence = 1.0e-10 - Restart = Yes - DIIS = Yes - AO Basis = NONE - ABCD = NEW - Cache Level = 2 - Cache Type = LOW - Print Level = 1 - Num. of threads = 4 - # Amps to Print = 10 - Print MP2 Amps? = No - Analyze T2 Amps = No - Print Pair Ener = No - Local CC = No - SCS-MP2 = False - SCSN-MP2 = False - SCS-CCSD = False - -MP2 correlation energy -0.2617109429690342 - Solving CC Amplitude Equations - ------------------------------ - Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag - ---- --------------------- --------- ---------- ---------- ---------- -------- - 0 -0.261710942969034 0.000e+00 0.000000 0.000000 0.000000 0.116250 - 1 -0.262027923796444 2.912e-02 0.005707 0.009298 0.009298 0.119915 - 2 -0.266874600547018 1.004e-02 0.005905 0.009457 0.009457 0.124607 - 3 -0.267584789294051 3.226e-03 0.006493 0.010595 0.010595 0.126264 - 4 -0.267577063851203 6.558e-04 0.006531 0.010687 0.010687 0.126474 - 5 -0.267598982077506 2.070e-04 0.006552 0.010777 0.010777 0.126523 - 6 -0.267599525071695 6.176e-05 0.006557 0.010814 0.010814 0.126520 - 7 -0.267599610136129 1.982e-05 0.006560 0.010829 0.010829 0.126518 - 8 -0.267599299281224 5.099e-06 0.006561 0.010834 0.010834 0.126518 - 9 -0.267599210241628 1.048e-06 0.006561 0.010835 0.010835 0.126518 - 10 -0.267599223172958 2.348e-07 0.006561 0.010835 0.010835 0.126518 - 11 -0.267599221868339 4.564e-08 0.006561 0.010835 0.010835 0.126518 - 12 -0.267599223494903 1.012e-08 0.006561 0.010835 0.010835 0.126518 - 13 -0.267599223533926 2.445e-09 0.006561 0.010835 0.010835 0.126518 - 14 -0.267599223542734 6.143e-10 0.006561 0.010835 0.010835 0.126518 - - Iterations converged. - - - Largest TIA Amplitudes: - 3 36 -0.0075234373 - 2 0 0.0058490537 - 1 9 -0.0057827998 - 3 38 -0.0049345890 - 2 5 -0.0045597284 - 2 10 -0.0041449782 - 0 4 -0.0040238015 - 2 4 0.0038567697 - 1 20 -0.0038464915 - 2 21 -0.0037828832 - - Largest TIjAb Amplitudes: - 3 3 36 36 -0.0476501616 - 2 2 4 4 -0.0295838136 - 1 1 2 2 -0.0270765483 - 2 3 4 36 0.0259190149 - 3 2 36 4 0.0259190149 - 1 1 3 3 -0.0253231278 - 1 1 6 6 -0.0226684505 - 1 3 6 36 0.0222583093 - 3 1 36 6 0.0222583093 - 2 2 2 2 -0.0221710989 - - SCF energy (wfn) = -76.056918499514140 - Reference energy (file100) = -76.056918499514126 - - Opposite-spin MP2 correlation energy = -0.198148425145034 - Same-spin MP2 correlation energy = -0.063562517824000 - Singles MP2 correlation energy = -0.000000000000000 - MP2 correlation energy = -0.261710942969034 - * MP2 total energy = -76.318629442483157 - - Opposite-spin CCSD correlation energy = -0.210925571703044 - Same-spin CCSD correlation energy = -0.056673651839690 - Singles CCSD correlation energy = 0.000000000000000 - CCSD correlation energy = -0.267599223542734 - * CCSD total energy = -76.324517723056857 - - ************************** - * * - * CCTRIPLES * - * * - ************************** - - - Wave function = CCSD_T - Reference wfn = RHF - - Nuclear Rep. energy (wfn) = 9.175997752373910 - SCF energy (wfn) = -76.056918499514140 - Reference energy (file100) = -76.056918499514126 - CCSD energy (file100) = -0.267599223542734 - Total CCSD energy (file100) = -76.324517723056857 - - Number of ijk index combinations: 20 - Memory available in words : 1750000000 - ~Words needed per explicit thread: 186624 - Number of threads for explicit ijk threading: 4 - - MKL num_threads set to 1 for explicit threading. - - (T) energy = -0.007671250899706 - * CCSD(T) total energy = -76.332188973956562 - -Giraffe The Energy is -76.332188973957 - - Psi4 stopped on: Monday, 24 October 2022 02:59PM - Psi4 wall time for execution: 0:00:03.45 - -*** Psi4 exiting successfully. Buy a developer a beer! diff --git a/Example/1_H2O/psi4/CMA_0B/Redundants/manual_submission/Step3/Disps/6/timer.dat b/Example/1_H2O/psi4/CMA_0B/Redundants/manual_submission/Step3/Disps/6/timer.dat deleted file mode 100644 index c5a8cd3f..00000000 --- a/Example/1_H2O/psi4/CMA_0B/Redundants/manual_submission/Step3/Disps/6/timer.dat +++ /dev/null @@ -1,92 +0,0 @@ - -Host: n089 - -Timers On : Mon Oct 24 14:59:36 2022 -Timers Off: Mon Oct 24 14:59:41 2022 - -Wall Time: 4.57 seconds - - Time (seconds) -Module User System Wall Calls -Total PK formation time : 0.517u 0.000s 0.131w 1 calls -HF: Form core H : 0.050u 0.000s 0.006w 1 calls -HF: Form S/X : 0.000u 0.017s 0.006w 1 calls -HF: Guess : 1.267u 0.000s 0.192w 1 calls -SAD Guess : 1.217u 0.000s 0.183w 1 calls -HF: Form G : 0.250u 0.000s 0.048w 14 calls -JK: D : 0.000u 0.000s 0.000w 14 calls -JK: USO2AO : 0.000u 0.000s 0.000w 14 calls -JK: JK : 0.233u 0.000s 0.046w 14 calls -PK computes JK : 0.233u 0.000s 0.046w 14 calls -JK: AO2USO : 0.000u 0.000s 0.001w 14 calls -HF: Form F : 0.000u 0.000s 0.000w 14 calls -HF: Form D : 0.000u 0.000s 0.000w 14 calls -HF: DIIS : 0.083u 0.017s 0.008w 13 calls -DIISManager::add_entry : 0.017u 0.000s 0.002w 13 calls -DIISManager::extrapolate : 0.000u 0.017s 0.001w 13 calls -bMatrix setup : 0.000u 0.017s 0.000w 13 calls -bMatrix pseudoinverse : 0.000u 0.000s 0.000w 13 calls -New vector : 0.000u 0.000s 0.000w 13 calls -HF: Form C : 0.000u 0.000s 0.003w 13 calls -ccenergy : 10.633u 0.367s 2.068w 1 calls -F build : 0.133u 0.017s 0.027w 14 calls -Wmbej build : 0.233u 0.033s 0.041w 14 calls -C->Wmbej : 0.000u 0.000s 0.002w 14 calls -F->Wmbej : 0.117u 0.017s 0.024w 14 calls -E->Wmbej : 0.083u 0.000s 0.006w 14 calls -X->Wmbej : 0.017u 0.017s 0.008w 14 calls -Z : 0.017u 0.000s 0.006w 14 calls -T2 Build : 0.933u 0.117s 0.156w 14 calls -BT2 : 0.617u 0.083s 0.097w 14 calls -ABCD:new : 0.617u 0.083s 0.097w 14 calls -ABCD:S : 0.133u 0.000s 0.023w 14 calls -ABCD:A : 0.150u 0.017s 0.022w 14 calls -ABCD:axpy : 0.300u 0.067s 0.047w 14 calls -FT2 : 0.050u 0.017s 0.007w 14 calls -WmbejT2 : 0.033u 0.000s 0.013w 14 calls -CT2 : 0.150u 0.017s 0.018w 14 calls -cctriples : 0.933u 0.033s 0.172w 1 calls -ET_RHF : 0.333u 0.017s 0.053w 1 calls - --------------------------------------------------------------------------------------- -Total PK formation time : 0.517u 0.000s 0.131w 1 calls -HF: Form core H : 0.050u 0.000s 0.006w 1 calls -HF: Form S/X : 0.000u 0.017s 0.006w 1 calls -HF: Guess : 1.267u 0.000s 0.192w 1 calls -| SAD Guess : 1.217u 0.000s 0.183w 1 calls -HF: Form G : 0.250u 0.000s 0.048w 14 calls -| JK: D : 0.000u 0.000s 0.000w 14 calls -| JK: USO2AO : 0.000u 0.000s 0.000w 14 calls -| JK: JK : 0.233u 0.000s 0.046w 14 calls -| | PK computes JK : 0.233u 0.000s 0.046w 14 calls -| JK: AO2USO : 0.000u 0.000s 0.001w 14 calls -HF: Form F : 0.000u 0.000s 0.000w 14 calls -HF: Form D : 0.000u 0.000s 0.000w 14 calls -HF: DIIS : 0.083u 0.017s 0.008w 13 calls -| DIISManager::add_entry : 0.017u 0.000s 0.002w 13 calls -| DIISManager::extrapolate : 0.000u 0.017s 0.001w 13 calls -| | bMatrix setup : 0.000u 0.017s 0.000w 13 calls -| | bMatrix pseudoinverse : 0.000u 0.000s 0.000w 13 calls -| | New vector : 0.000u 0.000s 0.000w 13 calls -HF: Form C : 0.000u 0.000s 0.003w 13 calls -ccenergy : 10.633u 0.367s 2.068w 1 calls -| F build : 0.133u 0.017s 0.027w 14 calls -| Wmbej build : 0.233u 0.033s 0.041w 14 calls -| | C->Wmbej : 0.000u 0.000s 0.002w 14 calls -| | F->Wmbej : 0.117u 0.017s 0.024w 14 calls -| | E->Wmbej : 0.083u 0.000s 0.006w 14 calls -| | X->Wmbej : 0.017u 0.017s 0.008w 14 calls -| Z : 0.017u 0.000s 0.006w 14 calls -| T2 Build : 0.933u 0.117s 0.156w 14 calls -| | BT2 : 0.617u 0.083s 0.097w 14 calls -| | | ABCD:new : 0.617u 0.083s 0.097w 14 calls -| | | | ABCD:S : 0.133u 0.000s 0.023w 14 calls -| | | | ABCD:A : 0.150u 0.017s 0.022w 14 calls -| | | | ABCD:axpy : 0.300u 0.067s 0.047w 14 calls -| | FT2 : 0.050u 0.017s 0.007w 14 calls -| | WmbejT2 : 0.033u 0.000s 0.013w 14 calls -| | CT2 : 0.150u 0.017s 0.018w 14 calls -cctriples : 0.933u 0.033s 0.172w 1 calls -| ET_RHF : 0.333u 0.017s 0.053w 1 calls - -************************************************************************************** diff --git a/Example/1_H2O/psi4/CMA_0B/Redundants/manual_submission/Step3/Disps/7/ijk.dat b/Example/1_H2O/psi4/CMA_0B/Redundants/manual_submission/Step3/Disps/7/ijk.dat deleted file mode 100644 index c7020b85..00000000 --- a/Example/1_H2O/psi4/CMA_0B/Redundants/manual_submission/Step3/Disps/7/ijk.dat +++ /dev/null @@ -1,21 +0,0 @@ -Total number of IJK combinations =: 20 -Num. of IJK with (Gi,Gj,Gk)=(0,0,0) =: 10 - thread 0: first_ijk=0, last_ijk=2 - thread 1: first_ijk=3, last_ijk=5 - thread 2: first_ijk=6, last_ijk=7 - thread 3: first_ijk=8, last_ijk=9 -Num. of IJK with (Gi,Gj,Gk)=(0,0,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,1,0) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,1,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,0,0) =: 6 - thread 0: first_ijk=0, last_ijk=1 - thread 1: first_ijk=2, last_ijk=3 - thread 2: first_ijk=4, last_ijk=4 - thread 3: first_ijk=5, last_ijk=5 -Num. of IJK with (Gi,Gj,Gk)=(1,0,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,1,0) =: 3 - thread 0: first_ijk=0, last_ijk=0 - thread 1: first_ijk=1, last_ijk=1 - thread 2: first_ijk=2, last_ijk=2 -Num. of IJK with (Gi,Gj,Gk)=(1,1,1) =: 1 - thread 0: first_ijk=0, last_ijk=0 diff --git a/Example/1_H2O/psi4/CMA_0B/Redundants/manual_submission/Step3/Disps/7/input.dat b/Example/1_H2O/psi4/CMA_0B/Redundants/manual_submission/Step3/Disps/7/input.dat deleted file mode 100644 index 1500114d..00000000 --- a/Example/1_H2O/psi4/CMA_0B/Redundants/manual_submission/Step3/Disps/7/input.dat +++ /dev/null @@ -1,24 +0,0 @@ -# o-Benzyne preliminary computations - -memory 14 gb - -molecule { - 0 1 - units bohr - H -0.0000000000 -1.4271169322 0.9978774440 - O 0.0000000000 0.0049723254 -0.1254971809 - H 0.0000000000 1.4221446069 0.9939633569 -} - -set { - basis cc-pvtz - reference rhf - e_convergence 10 - d_convergence 10 - r_convergence 8 - maxiter 300 - freeze_core True -} - -e, wfn = energy('ccsd(t)', return_wfn = True) -psi4.print_out('Giraffe The Energy is %.12f \n'%(e)) diff --git a/Example/1_H2O/psi4/CMA_0B/Redundants/manual_submission/Step3/Disps/7/output.dat b/Example/1_H2O/psi4/CMA_0B/Redundants/manual_submission/Step3/Disps/7/output.dat deleted file mode 100644 index 8bc470c3..00000000 --- a/Example/1_H2O/psi4/CMA_0B/Redundants/manual_submission/Step3/Disps/7/output.dat +++ /dev/null @@ -1,523 +0,0 @@ - - ----------------------------------------------------------------------- - Psi4: An Open-Source Ab Initio Electronic Structure Package - Psi4 1.4a2.dev629 - - Git: Rev {master} 2938fc2 dirty - - - D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, - M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, - A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, - R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, - J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, - B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, - K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, - F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, - J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 - - Additional Code Authors - E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, - J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, - P. Verma, and M. H. Lechner - - Previous Authors, Complete List of Code Contributors, - and Citations for Specific Modules - https://github.com/psi4/psi4/blob/master/codemeta.json - https://github.com/psi4/psi4/graphs/contributors - http://psicode.org/psi4manual/master/introduction.html#citing-psifour - - ----------------------------------------------------------------------- - - - Psi4 started on: Monday, 24 October 2022 02:59PM - - Process ID: 358 - Host: n083 - PSIDATADIR: /opt/psi/4/master/share/psi4 - Memory: 500.0 MiB - Threads: 4 - - ==> Input File <== - --------------------------------------------------------------------------- -# o-Benzyne preliminary computations - -memory 14 gb - -molecule { - 0 1 - units bohr - H -0.0000000000 -1.4271169322 0.9978774440 - O 0.0000000000 0.0049723254 -0.1254971809 - H 0.0000000000 1.4221446069 0.9939633569 -} - -set { - basis cc-pvtz - reference rhf - e_convergence 10 - d_convergence 10 - r_convergence 8 - maxiter 300 - freeze_core True -} - -e, wfn = energy('ccsd(t)', return_wfn = True) -psi4.print_out('Giraffe The Energy is %.12f \n'%(e)) --------------------------------------------------------------------------- - - Memory set to 13.039 GiB by Python driver. - -Scratch directory: /tmp/795504.7.gen6.q/ - -*** tstart() called on n083 -*** at Mon Oct 24 14:59:37 2022 - - => Loading Basis Set <= - - Name: CC-PVTZ - Role: ORBITAL - Keyword: BASIS - atoms 1, 3 entry H line 23 file /opt/psi/4/master/share/psi4/basis/cc-pvtz.gbs - atoms 2 entry O line 262 file /opt/psi/4/master/share/psi4/basis/cc-pvtz.gbs - - - --------------------------------------------------------- - SCF - by Justin Turney, Rob Parrish, Andy Simmonett - and Daniel G. A. Smith - RHF Reference - 4 Threads, 13351 MiB Core - --------------------------------------------------------- - - ==> Geometry <== - - Molecular point group: cs - Full point group: Cs - - Geometry (in Bohr), charge = 0, multiplicity = 1: - - Center X Y Z Mass - ------------ ----------------- ----------------- ----------------- ----------------- - H 1.431254541855 -0.997871318380 0.000000000000 1.007825032230 - O -0.000834715745 0.125503306520 0.000000000000 15.994914619570 - H -1.418006997245 -0.993957231280 0.000000000000 1.007825032230 - - Running in cs symmetry. - - Rotational constants: A = 26.74439 B = 14.71429 C = 9.49198 [cm^-1] - Rotational constants: A = 801776.73276 B = 441123.42706 C = 284562.27743 [MHz] - Nuclear repulsion = 9.175997752373910 - - Charge = 0 - Multiplicity = 1 - Electrons = 10 - Nalpha = 5 - Nbeta = 5 - - ==> Algorithm <== - - SCF Algorithm Type is PK. - DIIS enabled. - MOM disabled. - Fractional occupation disabled. - Guess Type is SAD. - Energy threshold = 1.00e-10 - Density threshold = 1.00e-10 - Integral threshold = 0.00e+00 - - ==> Primary Basis <== - - Basis Set: CC-PVTZ - Blend: CC-PVTZ - Number of shells: 22 - Number of basis function: 58 - Number of Cartesian functions: 65 - Spherical Harmonics?: true - Max angular momentum: 3 - - ==> Integral Setup <== - - Using in-core PK algorithm. - Calculation information: - Number of atoms: 3 - Number of AO shells: 22 - Number of primitives: 42 - Number of atomic orbitals: 65 - Number of basis functions: 58 - - Integral cutoff 1.00e-12 - Number of threads: 4 - - Performing in-core PK - Using 2929232 doubles for integral storage. - We computed 43467 shell quartets total. - Whereas there are 32131 unique shell quartets. - 35.28 percent of shell quartets recomputed by reordering. - - ==> DiskJK: Disk-Based J/K Matrices <== - - J tasked: Yes - K tasked: Yes - wK tasked: No - Memory [MiB]: 10013 - Schwarz Cutoff: 1E-12 - - OpenMP threads: 4 - - Minimum eigenvalue in the overlap matrix is 2.5222793325E-03. - Reciprocal condition number of the overlap matrix is 4.9300249924E-04. - Using symmetric orthogonalization. - - ==> Pre-Iterations <== - - SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). - - ------------------------- - Irrep Nso Nmo - ------------------------- - A' 40 40 - A" 18 18 - ------------------------- - Total 58 58 - ------------------------- - - ==> Iterations <== - - Total Energy Delta E RMS |[F,P]| - - @RHF iter SAD: -75.49982990581007 -7.54998e+01 0.00000e+00 - @RHF iter 1: -75.97834956930036 -4.78520e-01 1.02943e-02 DIIS - @RHF iter 2: -76.03093590716055 -5.25863e-02 6.65787e-03 DIIS - @RHF iter 3: -76.05650222756584 -2.55663e-02 4.97220e-04 DIIS - @RHF iter 4: -76.05689212343799 -3.89896e-04 1.21735e-04 DIIS - @RHF iter 5: -76.05691687700308 -2.47536e-05 2.52303e-05 DIIS - @RHF iter 6: -76.05691843886933 -1.56187e-06 4.87434e-06 DIIS - @RHF iter 7: -76.05691849826204 -5.93927e-08 7.73255e-07 DIIS - @RHF iter 8: -76.05691849948242 -1.22039e-09 1.18036e-07 DIIS - @RHF iter 9: -76.05691849951162 -2.92033e-11 3.30063e-08 DIIS - @RHF iter 10: -76.05691849951407 -2.44427e-12 4.32460e-09 DIIS - @RHF iter 11: -76.05691849951418 -1.13687e-13 6.29488e-10 DIIS - @RHF iter 12: -76.05691849951405 1.27898e-13 1.24971e-10 DIIS - @RHF iter 13: -76.05691849951405 0.00000e+00 2.20297e-11 DIIS - Energy and wave function converged. - - - ==> Post-Iterations <== - - Orbital Energies [Eh] - --------------------- - - Doubly Occupied: - - 1Ap -20.555582 2Ap -1.345254 3Ap -0.706810 - 4Ap -0.579150 1App -0.504609 - - Virtual: - - 5Ap 0.141858 6Ap 0.204047 7Ap 0.541684 - 8Ap 0.604408 9Ap 0.667983 2App 0.787191 - 10Ap 0.795795 11Ap 0.805775 3App 0.862663 - 4App 0.951103 12Ap 1.134401 13Ap 1.198550 - 14Ap 1.522148 15Ap 1.565635 5App 2.040152 - 16Ap 2.054906 6App 2.063289 17Ap 2.172471 - 18Ap 2.233642 19Ap 2.584353 20Ap 2.964785 - 7App 3.346991 21Ap 3.485406 8App 3.588102 - 22Ap 3.659063 9App 3.797567 23Ap 3.876020 - 24Ap 3.887132 10App 3.963392 11App 4.016808 - 25Ap 4.072523 26Ap 4.191261 12App 4.305846 - 27Ap 4.374883 28Ap 4.594173 13App 4.682107 - 29Ap 4.861363 30Ap 5.157623 31Ap 5.250128 - 32Ap 5.523857 14App 6.051665 33Ap 6.574661 - 15App 6.910012 16App 6.940886 17App 7.004761 - 34Ap 7.012527 35Ap 7.042028 36Ap 7.176123 - 18App 7.235497 37Ap 7.448982 38Ap 7.793290 - 39Ap 8.286717 40Ap 12.837042 - - Final Occupation by Irrep: - Ap App - DOCC [ 4, 1 ] - - @RHF Final Energy: -76.05691849951405 - - => Energetics <= - - Nuclear Repulsion Energy = 9.1759977523739096 - One-Electron Energy = -123.0830212545642723 - Two-Electron Energy = 37.8501050026763082 - Total Energy = -76.0569184995140404 - -Computation Completed - - -Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] - -Properties computed using the SCF density matrix - - Nuclear Dipole Moment: [e a0] - X: 0.0066 Y: -0.9878 Z: 0.0000 - - Electronic Dipole Moment: [e a0] - X: -0.0029 Y: 0.1846 Z: 0.0000 - - Dipole Moment: [e a0] - X: 0.0036 Y: -0.8032 Z: 0.0000 Total: 0.8032 - - Dipole Moment: [D] - X: 0.0092 Y: -2.0416 Z: 0.0000 Total: 2.0416 - - -*** tstop() called on n083 at Mon Oct 24 14:59:38 2022 -Module time: - user time = 1.62 seconds = 0.03 minutes - system time = 0.01 seconds = 0.00 minutes - total time = 1 seconds = 0.02 minutes -Total time: - user time = 1.62 seconds = 0.03 minutes - system time = 0.01 seconds = 0.00 minutes - total time = 1 seconds = 0.02 minutes - MINTS: Wrapper to libmints. - by Justin Turney - - Calculation information: - Number of threads: 4 - Number of atoms: 3 - Number of AO shells: 22 - Number of SO shells: 22 - Number of primitives: 42 - Number of atomic orbitals: 65 - Number of basis functions: 58 - - Number of irreps: 2 - Integral cutoff 0.00e+00 - Number of functions per irrep: [ 40 18 ] - - OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals - stored in file 35. - - Computing two-electron integrals...done - Computed 711555 non-zero two-electron integrals. - Stored in file 33. - - -*** tstart() called on n083 -*** at Mon Oct 24 14:59:38 2022 - - - Wfn Parameters: - -------------------- - Wavefunction = CCSD_T - Number of irreps = 2 - Number of MOs = 58 - Number of active MOs = 57 - AO-Basis = NONE - Semicanonical = false - Reference = RHF - Print Level = 1 - - IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR - ----- ----- ------ ------ ------ ------ ------ - Ap 40 1 3 0 36 0 - App 18 0 1 0 17 0 - Transforming integrals... - IWL integrals will be deleted. - (OO|OO)... - Presorting SO-basis two-electron integrals. - Sorting File: SO Ints (nn|nn) nbuckets = 1 - Transforming the one-electron integrals and constructing Fock matrices - Starting first half-transformation. - Sorting half-transformed integrals. - First half integral transformation complete. - Starting second half-transformation. - Two-electron integral transformation complete. - (OO|OV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (OO|VV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (OV|OO)... - Starting first half-transformation. - Sorting half-transformed integrals. - First half integral transformation complete. - Starting second half-transformation. - Two-electron integral transformation complete. - (OV|OV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (OV|VV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (VV|OO)... - Starting first half-transformation. - Sorting half-transformed integrals. - First half integral transformation complete. - Starting second half-transformation. - Two-electron integral transformation complete. - (VV|OV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (VV|VV)... - Starting second half-transformation. - Two-electron integral transformation complete. - Frozen core energy = -61.31169827071533 - - Size of irrep 0 of integrals: 2.512 (MW) / 20.098 (MB) - Size of irrep 1 of integrals: 1.498 (MW) / 11.985 (MB) - Total: 4.010 (MW) / 32.083 (MB) - - Size of irrep 0 of integrals: 0.198 (MW) / 1.585 (MB) - Size of irrep 1 of integrals: 0.106 (MW) / 0.852 (MB) - Total: 0.305 (MW) / 2.437 (MB) - - Size of irrep 0 of tijab amplitudes: 0.016 (MW) / 0.127 (MB) - Size of irrep 1 of tijab amplitudes: 0.007 (MW) / 0.059 (MB) - Total: 0.023 (MW) / 0.186 (MB) - - Nuclear Rep. energy = 9.17599775237391 - SCF energy = -76.05691849951405 - One-electron energy = -41.57078924405792 - Two-electron energy = 17.64957126288529 - Reference energy = -76.05691849951405 - -*** tstop() called on n083 at Mon Oct 24 14:59:38 2022 -Module time: - user time = 1.27 seconds = 0.02 minutes - system time = 0.10 seconds = 0.00 minutes - total time = 0 seconds = 0.00 minutes -Total time: - user time = 3.44 seconds = 0.06 minutes - system time = 0.12 seconds = 0.00 minutes - total time = 1 seconds = 0.02 minutes - ************************** - * * - * CCENERGY * - * * - ************************** - - Nuclear Rep. energy (wfn) = 9.175997752373910 - SCF energy (wfn) = -76.056918499514055 - Reference energy (file100) = -76.056918499514055 - - Input parameters: - ----------------- - Wave function = CCSD_T - Reference wfn = RHF - Brueckner = No - Memory (Mbytes) = 14000.0 - Maxiter = 300 - R_Convergence = 1.0e-08 - E_Convergence = 1.0e-10 - Restart = Yes - DIIS = Yes - AO Basis = NONE - ABCD = NEW - Cache Level = 2 - Cache Type = LOW - Print Level = 1 - Num. of threads = 4 - # Amps to Print = 10 - Print MP2 Amps? = No - Analyze T2 Amps = No - Print Pair Ener = No - Local CC = No - SCS-MP2 = False - SCSN-MP2 = False - SCS-CCSD = False - -MP2 correlation energy -0.2617109429690334 - Solving CC Amplitude Equations - ------------------------------ - Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag - ---- --------------------- --------- ---------- ---------- ---------- -------- - 0 -0.261710942969033 0.000e+00 0.000000 0.000000 0.000000 0.116250 - 1 -0.262027923796443 2.912e-02 0.005707 0.009298 0.009298 0.119915 - 2 -0.266874600547017 1.004e-02 0.005905 0.009457 0.009457 0.124607 - 3 -0.267584789294050 3.226e-03 0.006493 0.010595 0.010595 0.126264 - 4 -0.267577063851202 6.558e-04 0.006531 0.010687 0.010687 0.126474 - 5 -0.267598982077505 2.070e-04 0.006552 0.010777 0.010777 0.126523 - 6 -0.267599525071694 6.176e-05 0.006557 0.010814 0.010814 0.126520 - 7 -0.267599610136129 1.982e-05 0.006560 0.010829 0.010829 0.126518 - 8 -0.267599299281224 5.099e-06 0.006561 0.010834 0.010834 0.126518 - 9 -0.267599210241626 1.048e-06 0.006561 0.010835 0.010835 0.126518 - 10 -0.267599223172957 2.348e-07 0.006561 0.010835 0.010835 0.126518 - 11 -0.267599221868338 4.564e-08 0.006561 0.010835 0.010835 0.126518 - 12 -0.267599223494902 1.012e-08 0.006561 0.010835 0.010835 0.126518 - 13 -0.267599223533925 2.445e-09 0.006561 0.010835 0.010835 0.126518 - 14 -0.267599223542733 6.143e-10 0.006561 0.010835 0.010835 0.126518 - - Iterations converged. - - - Largest TIA Amplitudes: - 3 36 -0.0075234373 - 2 0 0.0058490537 - 1 9 -0.0057827998 - 3 38 -0.0049345890 - 2 5 -0.0045597284 - 2 10 -0.0041449782 - 0 4 -0.0040238015 - 2 4 0.0038567697 - 1 20 -0.0038464915 - 2 21 -0.0037828832 - - Largest TIjAb Amplitudes: - 3 3 36 36 -0.0476501616 - 2 2 4 4 -0.0295838136 - 1 1 2 2 -0.0270765483 - 2 3 4 36 0.0259190149 - 3 2 36 4 0.0259190149 - 1 1 3 3 -0.0253231278 - 1 1 6 6 -0.0226684505 - 1 3 6 36 0.0222583093 - 3 1 36 6 0.0222583093 - 2 2 2 2 -0.0221710989 - - SCF energy (wfn) = -76.056918499514055 - Reference energy (file100) = -76.056918499514055 - - Opposite-spin MP2 correlation energy = -0.198148425145033 - Same-spin MP2 correlation energy = -0.063562517824000 - Singles MP2 correlation energy = -0.000000000000000 - MP2 correlation energy = -0.261710942969033 - * MP2 total energy = -76.318629442483086 - - Opposite-spin CCSD correlation energy = -0.210925571703043 - Same-spin CCSD correlation energy = -0.056673651839690 - Singles CCSD correlation energy = 0.000000000000000 - CCSD correlation energy = -0.267599223542733 - * CCSD total energy = -76.324517723056786 - - ************************** - * * - * CCTRIPLES * - * * - ************************** - - - Wave function = CCSD_T - Reference wfn = RHF - - Nuclear Rep. energy (wfn) = 9.175997752373910 - SCF energy (wfn) = -76.056918499514055 - Reference energy (file100) = -76.056918499514055 - CCSD energy (file100) = -0.267599223542733 - Total CCSD energy (file100) = -76.324517723056786 - - Number of ijk index combinations: 20 - Memory available in words : 1750000000 - ~Words needed per explicit thread: 186624 - Number of threads for explicit ijk threading: 4 - - MKL num_threads set to 1 for explicit threading. - - (T) energy = -0.007671250899706 - * CCSD(T) total energy = -76.332188973956491 - -Giraffe The Energy is -76.332188973956 - - Psi4 stopped on: Monday, 24 October 2022 02:59PM - Psi4 wall time for execution: 0:00:03.37 - -*** Psi4 exiting successfully. Buy a developer a beer! diff --git a/Example/1_H2O/psi4/CMA_0B/Redundants/manual_submission/Step3/Disps/7/timer.dat b/Example/1_H2O/psi4/CMA_0B/Redundants/manual_submission/Step3/Disps/7/timer.dat deleted file mode 100644 index 30ddb225..00000000 --- a/Example/1_H2O/psi4/CMA_0B/Redundants/manual_submission/Step3/Disps/7/timer.dat +++ /dev/null @@ -1,92 +0,0 @@ - -Host: n083 - -Timers On : Mon Oct 24 14:59:36 2022 -Timers Off: Mon Oct 24 14:59:40 2022 - -Wall Time: 4.47 seconds - - Time (seconds) -Module User System Wall Calls -Total PK formation time : 0.400u 0.000s 0.188w 1 calls -HF: Form core H : 0.050u 0.000s 0.007w 1 calls -HF: Form S/X : 0.000u 0.000s 0.007w 1 calls -HF: Guess : 1.250u 0.017s 0.187w 1 calls -SAD Guess : 1.183u 0.017s 0.178w 1 calls -HF: Form G : 0.450u 0.000s 0.048w 14 calls -JK: D : 0.000u 0.000s 0.000w 14 calls -JK: USO2AO : 0.000u 0.000s 0.000w 14 calls -JK: JK : 0.450u 0.000s 0.046w 14 calls -PK computes JK : 0.450u 0.000s 0.046w 14 calls -JK: AO2USO : 0.000u 0.000s 0.001w 14 calls -HF: Form F : 0.000u 0.000s 0.000w 14 calls -HF: Form D : 0.000u 0.000s 0.000w 14 calls -HF: DIIS : 0.000u 0.000s 0.007w 13 calls -DIISManager::add_entry : 0.000u 0.000s 0.001w 13 calls -DIISManager::extrapolate : 0.000u 0.000s 0.001w 13 calls -bMatrix setup : 0.000u 0.000s 0.001w 13 calls -bMatrix pseudoinverse : 0.000u 0.000s 0.000w 13 calls -New vector : 0.000u 0.000s 0.000w 13 calls -HF: Form C : 0.000u 0.000s 0.003w 13 calls -ccenergy : 10.100u 0.367s 1.978w 1 calls -F build : 0.133u 0.000s 0.021w 14 calls -Wmbej build : 0.200u 0.000s 0.034w 14 calls -C->Wmbej : 0.000u 0.000s 0.002w 14 calls -F->Wmbej : 0.100u 0.000s 0.020w 14 calls -E->Wmbej : 0.067u 0.000s 0.005w 14 calls -X->Wmbej : 0.033u 0.000s 0.006w 14 calls -Z : 0.033u 0.000s 0.005w 14 calls -T2 Build : 0.750u 0.117s 0.133w 14 calls -BT2 : 0.467u 0.100s 0.083w 14 calls -ABCD:new : 0.467u 0.100s 0.083w 14 calls -ABCD:S : 0.117u 0.000s 0.020w 14 calls -ABCD:A : 0.117u 0.033s 0.019w 14 calls -ABCD:axpy : 0.233u 0.067s 0.040w 14 calls -FT2 : 0.033u 0.000s 0.007w 14 calls -WmbejT2 : 0.083u 0.000s 0.011w 14 calls -CT2 : 0.083u 0.017s 0.016w 14 calls -cctriples : 0.800u 0.017s 0.151w 1 calls -ET_RHF : 0.233u 0.017s 0.037w 1 calls - --------------------------------------------------------------------------------------- -Total PK formation time : 0.400u 0.000s 0.188w 1 calls -HF: Form core H : 0.050u 0.000s 0.007w 1 calls -HF: Form S/X : 0.000u 0.000s 0.007w 1 calls -HF: Guess : 1.250u 0.017s 0.187w 1 calls -| SAD Guess : 1.183u 0.017s 0.178w 1 calls -HF: Form G : 0.450u 0.000s 0.048w 14 calls -| JK: D : 0.000u 0.000s 0.000w 14 calls -| JK: USO2AO : 0.000u 0.000s 0.000w 14 calls -| JK: JK : 0.450u 0.000s 0.046w 14 calls -| | PK computes JK : 0.450u 0.000s 0.046w 14 calls -| JK: AO2USO : 0.000u 0.000s 0.001w 14 calls -HF: Form F : 0.000u 0.000s 0.000w 14 calls -HF: Form D : 0.000u 0.000s 0.000w 14 calls -HF: DIIS : 0.000u 0.000s 0.007w 13 calls -| DIISManager::add_entry : 0.000u 0.000s 0.001w 13 calls -| DIISManager::extrapolate : 0.000u 0.000s 0.001w 13 calls -| | bMatrix setup : 0.000u 0.000s 0.001w 13 calls -| | bMatrix pseudoinverse : 0.000u 0.000s 0.000w 13 calls -| | New vector : 0.000u 0.000s 0.000w 13 calls -HF: Form C : 0.000u 0.000s 0.003w 13 calls -ccenergy : 10.100u 0.367s 1.978w 1 calls -| F build : 0.133u 0.000s 0.021w 14 calls -| Wmbej build : 0.200u 0.000s 0.034w 14 calls -| | C->Wmbej : 0.000u 0.000s 0.002w 14 calls -| | F->Wmbej : 0.100u 0.000s 0.020w 14 calls -| | E->Wmbej : 0.067u 0.000s 0.005w 14 calls -| | X->Wmbej : 0.033u 0.000s 0.006w 14 calls -| Z : 0.033u 0.000s 0.005w 14 calls -| T2 Build : 0.750u 0.117s 0.133w 14 calls -| | BT2 : 0.467u 0.100s 0.083w 14 calls -| | | ABCD:new : 0.467u 0.100s 0.083w 14 calls -| | | | ABCD:S : 0.117u 0.000s 0.020w 14 calls -| | | | ABCD:A : 0.117u 0.033s 0.019w 14 calls -| | | | ABCD:axpy : 0.233u 0.067s 0.040w 14 calls -| | FT2 : 0.033u 0.000s 0.007w 14 calls -| | WmbejT2 : 0.083u 0.000s 0.011w 14 calls -| | CT2 : 0.083u 0.017s 0.016w 14 calls -cctriples : 0.800u 0.017s 0.151w 1 calls -| ET_RHF : 0.233u 0.017s 0.037w 1 calls - -************************************************************************************** diff --git a/Example/1_H2O/psi4/CMA_0B/Redundants/manual_submission/Step3/fcFinal.dat b/Example/1_H2O/psi4/CMA_0B/Redundants/manual_submission/Step3/fcFinal.dat deleted file mode 100644 index cf89b9fb..00000000 --- a/Example/1_H2O/psi4/CMA_0B/Redundants/manual_submission/Step3/fcFinal.dat +++ /dev/null @@ -1,28 +0,0 @@ - 3 9 - 0.0000000000 0.0000000000 0.0000000000 - 0.0000000000 0.0000000000 0.0000000000 - 0.0000000000 0.0000000000 0.0000000000 - 0.0000000000 0.3720453347 -0.2362987166 - 0.0000000000 -0.3401358306 0.2048512208 - 0.0000000000 -0.0319095042 0.0314474958 - 0.0000000000 -0.2362987166 0.2230351180 - 0.0000000000 0.2677462125 -0.2353072765 - 0.0000000000 -0.0314474958 0.0122721585 - 0.0000000000 0.0000000000 0.0000000000 - 0.0000000000 0.0000000000 0.0000000000 - 0.0000000000 0.0000000000 0.0000000000 - 0.0000000000 -0.3401358306 0.2677462125 - 0.0000000000 0.6802716611 0.0000000000 - 0.0000000000 -0.3401358306 -0.2677462125 - 0.0000000000 0.2048512208 -0.2353072765 - 0.0000000000 -0.0000000000 0.4706145531 - 0.0000000000 -0.2048512208 -0.2353072765 - 0.0000000000 0.0000000000 0.0000000000 - 0.0000000000 0.0000000000 0.0000000000 - 0.0000000000 0.0000000000 0.0000000000 - 0.0000000000 -0.0319095042 -0.0314474958 - 0.0000000000 -0.3401358306 -0.2048512208 - 0.0000000000 0.3720453347 0.2362987166 - 0.0000000000 0.0314474958 0.0122721585 - 0.0000000000 -0.2677462125 -0.2353072765 - 0.0000000000 0.2362987166 0.2230351180 diff --git a/Example/1_H2O/psi4/CMA_0B/Redundants/manual_submission/Step3/main.py b/Example/1_H2O/psi4/CMA_0B/Redundants/manual_submission/Step3/main.py deleted file mode 100644 index 7711a049..00000000 --- a/Example/1_H2O/psi4/CMA_0B/Redundants/manual_submission/Step3/main.py +++ /dev/null @@ -1,24 +0,0 @@ -from concordantmodes.options import Options - -options_kwargs = { - "queue": "gen3.q,gen4.q,gen6.q,debug.q", - "program": "psi4@master", - "energy_regex": r"Giraffe The Energy is\s+(\-\d+\.\d+)", - "cart_insert": 7, - "coords": "Redundant", - "success_regex": r"beer", - "calc" : False, - "gen_disps" : False, - "off_diag": False, - "off_diag_bands": 3, - "off_diag_limit": False, - "printout_rel_e": False, - "mode_coupling_check": False, -} -options_obj = Options(**options_kwargs) - -# 3. call Concordant Modes Program -from concordantmodes.cma import ConcordantModes - -CMA_obj = ConcordantModes(options_obj) -CMA_obj.run() diff --git a/Example/1_H2O/psi4/CMA_0B/Redundants/manual_submission/Step3/nohup.out b/Example/1_H2O/psi4/CMA_0B/Redundants/manual_submission/Step3/nohup.out deleted file mode 100644 index ef823650..00000000 --- a/Example/1_H2O/psi4/CMA_0B/Redundants/manual_submission/Step3/nohup.out +++ /dev/null @@ -1,117 +0,0 @@ -Initial Geometric Internal Coordinate Values: -['1' '2'] R1 = 1.8130525861320914 -['2' '3'] R2 = 1.8130525861320914 -['1' '2' '3'] A1 = 103.58217001794341 -Final Geometric Internal Coordinate Values: -['1' '2'] R1 = 1.8130525861320914 -['2' '3'] R2 = 1.8130525861320914 -['1' '2' '3'] A1 = 103.58217001794341 -Final - Initial Geometric Internal Coordinate Values: -R1 = 0.0 -R2 = 0.0 -A1 = 0.0 -proj singular values: -[1.53208488 1.494938 0.88182498] - frequency #: 1 2 3 --------------------------------------------------- - frequency: 0.0 0.0 0.0 --------------------------------------------------- - H1 O2 STRE: 31.5 50.0 18.5 - O2 H3 STRE: 31.5 50.0 18.5 - H1 O2 H3 BEND: 37.1 0.0 62.9 - -Initial Frequencies: -/home/vulcan/mel64643/packages/concordantmodes/gf_method.py:67: ComplexWarning: Casting complex values to real discards the imaginary part - self.freq = self.freq.astype(float) -frequency # 1: 1657.94 -frequency # 2: 3907.43 -frequency # 3: 4021.15 -//////////////////////////////////////////// -// Total Energy Distribution (TED) // -//////////////////////////////////////////// - frequency #: 1 2 3 --------------------------------------------------- - frequency: 1657.9 3907.4 4021.2 --------------------------------------------------- - Mode # 1 41.4 58.6 0.0 - Mode # 2 0.0 0.0 100.0 - Mode # 3 58.6 41.4 0.0 - -TED Frequencies: -frequency # 1: 1657.94 -frequency # 2: 3907.43 -frequency # 3: 4021.15 -//////////////////////////////////////////// -// Total Energy Distribution (TED) // -//////////////////////////////////////////// - frequency #: 1 2 3 --------------------------------------------------- - frequency: 1657.9 3907.4 4021.2 --------------------------------------------------- - Mode # 1 100.0 0.0 0.0 - Mode # 2 0.0 100.0 0.0 - Mode # 3 0.0 0.0 100.0 - -3 -[[0, 0], [1, 1], [2, 2]] -proj singular values: -[1.53208488 1.494938 0.88182498] -Normal Coordinate Values: -Normal Coordinate #1 : 1.79244 -Normal Coordinate #2 : -2.70385 -Normal Coordinate #3 : 0.00000 -3 -If something looks wrong with the final frequencies, check these energies! -(Job number 1 == Reference energy) :D -/home/vulcan/mel64643/packages/concordantmodes/Example/1_H2O/psi4/CMA_0B/Redundants/manual_submission/Step3/Disps -this is the energy regex re.compile('Giraffe The Energy is\\s+(\\-\\d+\\.\\d+)') -Reference energy: -76.332216518896 --76.332208449592 --76.332208401451 --76.332189170353 --76.332189646734 --76.332188973957 --76.332188973956 -Relative energies plus-displacements on the diagonal and plus/plus-displacements on the off-diagonal elements -[[-8.07e-06 0.00e+00 0.00e+00] - [ 0.00e+00 -2.73e-05 0.00e+00] - [ 0.00e+00 0.00e+00 -2.75e-05]] -Relative energies minus-displacements on the diagonal and minus/minus-displacements on the off-diagonal elements -[[-8.12e-06 0.00e+00 0.00e+00] - [ 0.00e+00 -2.69e-05 0.00e+00] - [ 0.00e+00 0.00e+00 -2.75e-05]] -Computed Force Constants: -[[0.16 0. 0. ] - [0. 0.54 0. ] - [0. 0. 0.55]] -Final Frequencies: -frequency # 1: 1669.02 -frequency # 2: 3840.96 -frequency # 3: 3945.64 -//////////////////////////////////////////// -// Total Energy Distribution (TED) // -//////////////////////////////////////////// - frequency #: 1 2 3 --------------------------------------------------- - frequency: 1669.0 3841.0 3945.6 --------------------------------------------------- - Mode # 1 100.0 0.0 0.0 - Mode # 2 0.0 100.0 0.0 - Mode # 3 0.0 0.0 100.0 - -//////////////////////////////////////////// -// Final TED // -//////////////////////////////////////////// - frequency #: 1 2 3 --------------------------------------------------- - frequency: 1669.0 3841.0 3945.6 --------------------------------------------------- - H1 O2 STRE: 0.0 50.0 50.0 - O2 H3 STRE: 0.0 50.0 50.0 - H1 O2 H3 BEND: 100.0 0.0 -0.0 - -Final ZPVE in: 4727.81 (cm^-1) 13.52 (kcal mol^-1) 0.02 (hartrees) -print_const has run -Frequency Shift (cm^-1): -[ 11.08 -66.47 -75.51] -This program took 0.06476211547851562 seconds to run. diff --git a/Example/1_H2O/psi4/CMA_0B/Redundants/manual_submission/Step3/template.dat b/Example/1_H2O/psi4/CMA_0B/Redundants/manual_submission/Step3/template.dat deleted file mode 100644 index 61774f2e..00000000 --- a/Example/1_H2O/psi4/CMA_0B/Redundants/manual_submission/Step3/template.dat +++ /dev/null @@ -1,21 +0,0 @@ -# o-Benzyne preliminary computations - -memory 14 gb - -molecule { - 0 1 - units bohr -} - -set { - basis cc-pvtz - reference rhf - e_convergence 10 - d_convergence 10 - r_convergence 8 - maxiter 300 - freeze_core True -} - -e, wfn = energy('ccsd(t)', return_wfn = True) -psi4.print_out('Giraffe The Energy is %.12f \n'%(e)) diff --git a/Example/1_H2O/psi4/CMA_0B/Redundants/manual_submission/Step3/zmat b/Example/1_H2O/psi4/CMA_0B/Redundants/manual_submission/Step3/zmat deleted file mode 100644 index b3d3a44a..00000000 --- a/Example/1_H2O/psi4/CMA_0B/Redundants/manual_submission/Step3/zmat +++ /dev/null @@ -1,11 +0,0 @@ -ZMAT begin -1 2 -2 3 -ZMAT end - -cart begin - H -0.00000000 -1.42462540 0.99592408 - O 0.00000000 0.00000000 -0.12550454 - H -0.00000000 1.42462540 0.99592408 -cart end - diff --git a/Example/1_H2O/psi4/CMA_0B/Redundants/template.dat b/Example/1_H2O/psi4/CMA_0B/Redundants/template.dat deleted file mode 100644 index 61774f2e..00000000 --- a/Example/1_H2O/psi4/CMA_0B/Redundants/template.dat +++ /dev/null @@ -1,21 +0,0 @@ -# o-Benzyne preliminary computations - -memory 14 gb - -molecule { - 0 1 - units bohr -} - -set { - basis cc-pvtz - reference rhf - e_convergence 10 - d_convergence 10 - r_convergence 8 - maxiter 300 - freeze_core True -} - -e, wfn = energy('ccsd(t)', return_wfn = True) -psi4.print_out('Giraffe The Energy is %.12f \n'%(e)) diff --git a/Example/1_H2O/psi4/CMA_0B/Redundants/zmat b/Example/1_H2O/psi4/CMA_0B/Redundants/zmat deleted file mode 100644 index b3d3a44a..00000000 --- a/Example/1_H2O/psi4/CMA_0B/Redundants/zmat +++ /dev/null @@ -1,11 +0,0 @@ -ZMAT begin -1 2 -2 3 -ZMAT end - -cart begin - H -0.00000000 -1.42462540 0.99592408 - O 0.00000000 0.00000000 -0.12550454 - H -0.00000000 1.42462540 0.99592408 -cart end - diff --git a/Example/1_H2O/psi4/CMA_0B/ZMAT/fc.dat b/Example/1_H2O/psi4/CMA_0B/ZMAT/fc.dat deleted file mode 100644 index 83f4e8e2..00000000 --- a/Example/1_H2O/psi4/CMA_0B/ZMAT/fc.dat +++ /dev/null @@ -1,28 +0,0 @@ - 3 9 - -0.0036590558 0.0000000000 0.0000000000 - 0.0049497814 0.0000000000 0.0000000000 - -0.0012907256 0.0000000000 0.0000000000 - 0.0000000000 0.3840603007 -0.2475778580 - 0.0000000000 -0.3518414663 0.2142987497 - 0.0000000000 -0.0322188344 0.0332791084 - 0.0000000000 -0.2475778580 0.2296372515 - 0.0000000000 0.2808569579 -0.2405594198 - 0.0000000000 -0.0332791084 0.0109221683 - 0.0049497814 0.0000000000 0.0000000000 - -0.0098995628 0.0000000000 0.0000000000 - 0.0049497814 0.0000000000 0.0000000000 - 0.0000000000 -0.3518414663 0.2808569579 - 0.0000000000 0.7036829326 0.0000000000 - 0.0000000000 -0.3518414663 -0.2808569579 - 0.0000000000 0.2142987497 -0.2405594198 - 0.0000000000 0.0000000000 0.4811188396 - 0.0000000000 -0.2142987497 -0.2405594198 - -0.0012907256 0.0000000000 0.0000000000 - 0.0049497814 0.0000000000 0.0000000000 - -0.0036590558 0.0000000000 0.0000000000 - 0.0000000000 -0.0322188344 -0.0332791084 - 0.0000000000 -0.3518414663 -0.2142987497 - 0.0000000000 0.3840603007 0.2475778580 - 0.0000000000 0.0332791084 0.0109221683 - 0.0000000000 -0.2808569579 -0.2405594198 - 0.0000000000 0.2475778580 0.2296372515 diff --git a/Example/1_H2O/psi4/CMA_0B/ZMAT/template.dat b/Example/1_H2O/psi4/CMA_0B/ZMAT/template.dat deleted file mode 100644 index 61774f2e..00000000 --- a/Example/1_H2O/psi4/CMA_0B/ZMAT/template.dat +++ /dev/null @@ -1,21 +0,0 @@ -# o-Benzyne preliminary computations - -memory 14 gb - -molecule { - 0 1 - units bohr -} - -set { - basis cc-pvtz - reference rhf - e_convergence 10 - d_convergence 10 - r_convergence 8 - maxiter 300 - freeze_core True -} - -e, wfn = energy('ccsd(t)', return_wfn = True) -psi4.print_out('Giraffe The Energy is %.12f \n'%(e)) diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/10/input.dat b/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/10/input.dat deleted file mode 100644 index 571c3e5c..00000000 --- a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/10/input.dat +++ /dev/null @@ -1,20 +0,0 @@ -*** Optimization of min3 -memory,1000,m -gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 -geomtyp=xyz - - bohr - geometry = { - 6 - arbitrary comment - C -1.3742370284 -0.0257059455 0.0000005215 - O 1.3042203104 0.1260872284 0.0000002428 - H -2.0766212319 1.9095300286 -0.0000799514 - H -2.1096060475 -0.9793005478 1.6820626156 - H -2.1095990267 -0.9794317823 -1.6819905138 - H 1.9421188640 -1.5813111013 -0.0000013246 -} - -basis=cc-pvdz -{rhf;maxit,200} -{ccsd(t);maxit,200} diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/101/input.dat b/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/101/input.dat deleted file mode 100644 index 8b0398bb..00000000 --- a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/101/input.dat +++ /dev/null @@ -1,20 +0,0 @@ -*** Optimization of min3 -memory,1000,m -gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 -geomtyp=xyz - - bohr - geometry = { - 6 - arbitrary comment - C -1.3785828991 -0.0255209704 0.0000002593 - O 1.3096298831 0.1133085043 0.0000003501 - H -2.0791165654 1.9115965190 -0.0000798956 - H -2.1149089640 -0.9778429315 1.6821254893 - H -2.1149022303 -0.9779742225 -1.6820533152 - H 1.9541566157 -1.5736990189 -0.0000012978 -} - -basis=cc-pvdz -{rhf;maxit,200} -{ccsd(t);maxit,200} diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/102/input.dat b/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/102/input.dat deleted file mode 100644 index 59a1494e..00000000 --- a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/102/input.dat +++ /dev/null @@ -1,20 +0,0 @@ -*** Optimization of min3 -memory,1000,m -gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 -geomtyp=xyz - - bohr - geometry = { - 6 - arbitrary comment - C -1.3756634852 -0.0241915407 0.0000003540 - O 1.3125735171 0.1228884260 0.0000002862 - H -2.0783624861 1.9088836650 -0.0000799120 - H -2.1107274929 -0.9799115583 1.6804779747 - H -2.1107204475 -0.9800426701 -1.6804057845 - H 1.9391762346 -1.5777584420 -0.0000013284 -} - -basis=cc-pvdz -{rhf;maxit,200} -{ccsd(t);maxit,200} diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/103/input.dat b/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/103/input.dat deleted file mode 100644 index 859ad0f4..00000000 --- a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/103/input.dat +++ /dev/null @@ -1,20 +0,0 @@ -*** Optimization of min3 -memory,1000,m -gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 -geomtyp=xyz - - bohr - geometry = { - 6 - arbitrary comment - C -1.3744797745 -0.0243693702 0.0000003444 - O 1.2994613780 0.1185011609 0.0000003143 - H -2.0773707003 1.9103392369 -0.0000799074 - H -2.1072494412 -0.9786354982 1.6834685779 - H -2.1072424274 -0.9787668669 -1.6833964475 - H 1.9431568054 -1.5772007826 -0.0000012918 -} - -basis=cc-pvdz -{rhf;maxit,200} -{ccsd(t);maxit,200} diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/104/input.dat b/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/104/input.dat deleted file mode 100644 index 58956fde..00000000 --- a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/104/input.dat +++ /dev/null @@ -1,20 +0,0 @@ -*** Optimization of min3 -memory,1000,m -gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 -geomtyp=xyz - - bohr - geometry = { - 6 - arbitrary comment - C -1.3756651752 -0.0241891498 -0.0015502311 - O 1.3125715946 0.1228882547 -0.0002115788 - H -2.0783625663 1.9088842124 -0.0045169934 - H -2.1110812675 -0.9842677225 1.6834781903 - H -2.1103593340 -0.9756885214 -1.6774032885 - H 1.9391725883 -1.5777591934 0.0001954915 -} - -basis=cc-pvdz -{rhf;maxit,200} -{ccsd(t);maxit,200} diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/105/input.dat b/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/105/input.dat deleted file mode 100644 index c61f2996..00000000 --- a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/105/input.dat +++ /dev/null @@ -1,20 +0,0 @@ -*** Optimization of min3 -memory,1000,m -gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 -geomtyp=xyz - - bohr - geometry = { - 6 - arbitrary comment - C -1.3744814715 -0.0243669208 0.0015518793 - O 1.2994595234 0.1185010239 0.0002132417 - H -2.0773708239 1.9103403782 0.0043580361 - H -2.1068926172 -0.9742795022 1.6804664203 - H -2.1075919312 -0.9831255447 -1.6863952465 - H 1.9431531605 -1.5772015545 -0.0002027409 -} - -basis=cc-pvdz -{rhf;maxit,200} -{ccsd(t);maxit,200} diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/106/input.dat b/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/106/input.dat deleted file mode 100644 index 701e2e21..00000000 --- a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/106/input.dat +++ /dev/null @@ -1,20 +0,0 @@ -*** Optimization of min3 -memory,1000,m -gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 -geomtyp=xyz - - bohr - geometry = { - 6 - arbitrary comment - C -1.3758870311 -0.0226791562 0.0000003764 - O 1.3136080980 0.1232577640 0.0000002393 - H -2.0779100077 1.9028481735 -0.0000796565 - H -2.1113064849 -0.9778482572 1.6843617924 - H -2.1112994011 -0.9779797156 -1.6842898385 - H 1.9390706668 -1.5777309285 -0.0000013232 -} - -basis=cc-pvdz -{rhf;maxit,200} -{ccsd(t);maxit,200} diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/107/input.dat b/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/107/input.dat deleted file mode 100644 index ef425adf..00000000 --- a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/107/input.dat +++ /dev/null @@ -1,20 +0,0 @@ -*** Optimization of min3 -memory,1000,m -gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 -geomtyp=xyz - - bohr - geometry = { - 6 - arbitrary comment - C -1.3742581919 -0.0258833959 0.0000003236 - O 1.2984259410 0.1181282334 0.0000003599 - H -2.0778136069 1.9163749360 -0.0000801631 - H -2.1066733042 -0.9807010921 1.6795854262 - H -2.1066663288 -0.9808321138 -1.6795130602 - H 1.9432613307 -1.5772186876 -0.0000012964 -} - -basis=cc-pvdz -{rhf;maxit,200} -{ccsd(t);maxit,200} diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/108/input.dat b/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/108/input.dat deleted file mode 100644 index dcb03673..00000000 --- a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/108/input.dat +++ /dev/null @@ -1,20 +0,0 @@ -*** Optimization of min3 -memory,1000,m -gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 -geomtyp=xyz - - bohr - geometry = { - 6 - arbitrary comment - C -1.3747666362 -0.0241480246 0.0000003132 - O 1.3140161272 0.1233729506 0.0000003192 - H -2.0780742258 1.9136885256 -0.0000800736 - H -2.1115623392 -0.9828263105 1.6854032077 - H -2.1115553832 -0.9829578788 -1.6853308546 - H 1.9382182971 -1.5772613823 -0.0000013219 -} - -basis=cc-pvdz -{rhf;maxit,200} -{ccsd(t);maxit,200} diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/108/output.dat b/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/108/output.dat deleted file mode 100644 index d1d7d195..00000000 --- a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/108/output.dat +++ /dev/null @@ -1,380 +0,0 @@ - - Primary working directories : /tmp/795519.108.gen4.q - Secondary working directories : /tmp/795519.108.gen4.q - Wavefunction directory : /home/vulcan/mel64643/wfu/ - Main file repository : /tmp/795519.108.gen4.q/ - - ARCHNAME : Linux/x86_64 - FC : /opt/intel/compilers_and_libraries_2016.1.150/linux/bin/intel64/ifort - FCVERSION : 16.0.1 - BLASLIB : -mkl - id : ccgc - - Nodes nprocs - n022 1 - ga_uses_ma=false, calling ma_init with nominal heap. - GA-space will be limited to 8.0 MW (determined by -G option) - - Using customized tuning parameters: mindgm=10; mindgv=16; mindgc=4; mindgr=1; noblas=0; mincuda=1000; minvec=7 - default implementation of scratch files=df - - ***,Optimization of min3 - memory,1000,m - gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 - geomtyp=xyz - - bohr - geometry = { - 6 - arbitrary comment - C -1.3747666362 -0.0241480246 0.0000003132 - O 1.3140161272 0.1233729506 0.0000003192 - H -2.0780742258 1.9136885256 -0.0000800736 - H -2.1115623392 -0.9828263105 1.6854032077 - H -2.1115553832 -0.9829578788 -1.6853308546 - H 1.9382182971 -1.5772613823 -0.0000013219 - } - - basis=cc-pvdz - {rhf;maxit,200} - {ccsd(t);maxit,200} - - Variables initialized (661), CPU time= 0.00 sec - Commands initialized (458), CPU time= 0.00 sec, 486 directives. - Default parameters read. Elapsed time= 0.06 sec - - Checking input... - Passed -1 - - - *** PROGRAM SYSTEM MOLPRO *** - Copyright, University College Cardiff Consultants Limited, 2008 - - Version 2010.1 linked May 16 2016 07:17:05 - - - ********************************************************************************************************************************** - LABEL * Optimization of min3 - Linux-4.4.3/n022(x86_64) 64 bit mpp version DATE: 24-Oct-22 TIME: 15:43:06 - ********************************************************************************************************************************** - - SHA1: 9e8077add272b0f3cad6f7df79ec5211205f459d - ********************************************************************************************************************************** - - THRESHOLDS: - - ZERO = 1.00D-12 ONEINT = 1.00D-16 TWOINT = 1.00D-16 PREFAC = 1.00D-14 LOCALI = 1.00D-09 EORDER = 1.00D-04 - ENERGY = 1.00D-12 ETEST = 0.00D+00 EDENS = 0.00D+00 THRDEDEF= 1.00D-06 GRADIENT= 1.00D-02 STEP = 1.00D-03 - ORBITAL = 1.00D-10 CIVEC = 1.00D-05 COEFF = 1.00D-04 PRINTCI = 5.00D-02 PUNCHCI = 9.90D+01 OPTGRAD = 1.00D-06 - OPTENERG= 1.00D-06 OPTSTEP = 3.00D-04 THRGRAD = 1.00D-10 COMPRESS= 1.00D-13 VARMIN = 1.00D-07 VARMAX = 1.00D-03 - THRDOUB = 0.00D+00 THRDIV = 1.00D-05 THRRED = 1.00D-07 THRPSP = 1.00D+00 THRDC = 1.00D-10 THRCS = 1.00D-10 - THRNRM = 1.00D-08 THREQ = 0.00D+00 THRDE = 1.00D+00 THRREF = 1.00D-05 SPARFAC = 1.00D+00 THRDLP = 1.00D-07 - THRDIA = 1.00D-10 THRDLS = 1.00D-07 THRGPS = 0.00D+00 THRKEX = 0.00D+00 THRDIS = 2.00D-01 THRVAR = 1.00D-10 - THRLOC = 1.00D-06 THRGAP = 1.00D-06 THRLOCT = -1.00D+00 THRGAPT = -1.00D+00 THRORB = 1.00D-06 THRMLTP = 0.00D+00 - THRCPQCI= 1.00D-10 KEXTA = 0.00D+00 THRCOARS= 0.00D+00 SYMTOL = 1.00D-06 GRADTOL = 1.00D-06 THROVL = 1.00D-08 - THRORTH = 1.00D-08 GRID = 1.00D-06 GRIDMAX = 1.00D-03 DTMAX = 0.00D+00 - - SETTING GEOMTYP = XYZ - ZUNIT=BOHR - - - Variable memory set to 1000000000 words, buffer space 230000 words - - SETTING BASIS = CC-PVDZ - - - Recomputing integrals since basis changed - - - Using spherical harmonics - - Library entry C S cc-pVDZ selected for orbital group 1 - Library entry C P cc-pVDZ selected for orbital group 1 - Library entry C D cc-pVDZ selected for orbital group 1 - Library entry O S cc-pVDZ selected for orbital group 2 - Library entry O P cc-pVDZ selected for orbital group 2 - Library entry O D cc-pVDZ selected for orbital group 2 - Library entry H S cc-pVDZ selected for orbital group 3 - Library entry H P cc-pVDZ selected for orbital group 3 - -1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 - - Geometry written to block 1 of record 700 - - - Point group C1 - - - - ATOMIC COORDINATES - - NR ATOM CHARGE X Y Z - - 1 C 6.00 -1.374766636 -0.024148025 0.000000313 - 2 O 8.00 1.314016127 0.123372951 0.000000319 - 3 H 1.00 -2.078074226 1.913688526 -0.000080074 - 4 H 1.00 -2.111562339 -0.982826311 1.685403208 - 5 H 1.00 -2.111555383 -0.982957879 -1.685330855 - 6 H 1.00 1.938218297 -1.577261382 -0.000001322 - - Bond lengths in Bohr (Angstrom) - - 1-2 2.692826617 1-3 2.061516934 1-4 2.074250438 1-5 2.074250501 2-6 1.811569895 - ( 1.424982473) ( 1.090907777) ( 1.097646058) ( 1.097646091) ( 0.958641501) - - Bond angles - - 1-2-6 107.01479274 2-1-3 106.80717352 2-1-4 112.33348251 2-1-5 112.33348986 - - 3-1-4 108.25822265 3-1-5 108.25806529 4-1-5 108.68547564 - - NUCLEAR CHARGE: 18 - NUMBER OF PRIMITIVE AOS: 82 - NUMBER OF SYMMETRY AOS: 80 - NUMBER OF CONTRACTIONS: 48 ( 48A ) - NUMBER OF CORE ORBITALS: 2 ( 2A ) - NUMBER OF VALENCE ORBITALS: 12 ( 12A ) - - - NUCLEAR REPULSION ENERGY 40.22101103 - - - Eigenvalues of metric - - 1 0.970E-02 0.177E-01 0.371E-01 0.377E-01 0.383E-01 0.478E-01 0.483E-01 0.518E-01 - - - Contracted 2-electron integrals neglected if value below 1.0D-16 - AO integral compression algorithm 1 Integral accuracy 1.0D-16 - - 6.291 MB (compressed) written to integral file ( 97.5%) - - Node minimum: 6.291 MB, node maximum: 6.291 MB - - - NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 692076. BUFFER LENGTH: 32768 - NUMBER OF SEGMENTS: 1 SEGMENT LENGTH: 692076 RECORD LENGTH: 524288 - - Memory used in sort: 1.25 MW - - SORT1 READ 832256. AND WROTE 682131. INTEGRALS IN 2 RECORDS. CPU TIME: 0.01 SEC, REAL TIME: 0.01 SEC - SORT2 READ 682131. AND WROTE 692076. INTEGRALS IN 24 RECORDS. CPU TIME: 0.02 SEC, REAL TIME: 0.03 SEC - - FILE SIZES: FILE 1: 8.0 MBYTE, FILE 4: 8.4 MBYTE, TOTAL: 16.4 MBYTE - - OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 - - - ********************************************************************************************************************************** - DATASETS * FILE NREC LENGTH (MB) RECORD NAMES - 1 19 8.01 500 610 700 900 950 970 1000 129 960 1100 - VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S - 1400 1410 1200 1210 1080 1600 1650 1300 1700 - T V H0 H01 AOSYM SMH MOLCAS ERIS OPER - - PROGRAMS * TOTAL INT - CPU TIMES * 0.34 0.28 - REAL TIME * 0.52 SEC - DISK USED * 23.32 MB - GA USED * 0.00 MB (max) 0.00 MB (current) - ********************************************************************************************************************************** - -1PROGRAM * RHF-SCF (CLOSED SHELL) Authors: W. Meyer, H.-J. Werner - - - NUMBER OF ELECTRONS: 9+ 9- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet - CONVERGENCE THRESHOLDS: 1.00E-10 (Density) 1.00E-13 (Energy) - MAX. NUMBER OF ITERATIONS: 200 - INTERPOLATION TYPE: DIIS - INTERPOLATION STEPS: 2 (START) 1 (STEP) - LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) - - - - Orbital guess generated from atomic densities. Full valence occupancy: 14 - - Molecular orbital dump at record 2100.2 - - ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS - 1 0.000D+00 0.000D+00 -115.01399786 164.209707 -0.50757 -0.90240 -0.00000 0 - 2 0.000D+00 0.110D-01 -115.04236551 162.006721 -0.32296 -0.53559 -0.00000 1 - 3 0.205D-01 0.533D-02 -115.04846205 163.026674 -0.40780 -0.61128 -0.00000 2 - 4 0.642D-02 0.112D-02 -115.04892605 162.871516 -0.39712 -0.60022 -0.00000 3 - 5 0.204D-02 0.202D-03 -115.04894716 162.878084 -0.39981 -0.59595 -0.00000 4 - 6 0.435D-03 0.354D-04 -115.04894796 162.878068 -0.40008 -0.59575 -0.00000 5 - 7 0.927D-04 0.722D-05 -115.04894799 162.876934 -0.40020 -0.59558 -0.00000 6 - 8 0.149D-04 0.230D-05 -115.04894799 162.877313 -0.40023 -0.59556 -0.00000 7 - 9 0.485D-05 0.485D-06 -115.04894799 162.877270 -0.40024 -0.59556 -0.00000 6 - 10 0.139D-05 0.832D-07 -115.04894799 162.877269 -0.40024 -0.59556 -0.00000 6 - 11 0.225D-06 0.311D-07 -115.04894799 162.877274 -0.40024 -0.59556 -0.00000 6 - 12 0.560D-07 0.126D-07 -115.04894799 162.877272 -0.40024 -0.59556 -0.00000 7 - 13 0.233D-07 0.283D-08 -115.04894799 162.877272 -0.40024 -0.59556 -0.00000 7 - 14 0.706D-08 0.635D-09 -115.04894799 162.877272 -0.40024 -0.59556 -0.00000 7 - 15 0.164D-08 0.144D-09 -115.04894799 162.877272 -0.40024 -0.59556 -0.00000 7 - 16 0.320D-09 0.428D-10 -115.04894799 162.877272 -0.40024 -0.59556 -0.00000 7 - 17 0.848D-10 0.153D-10 -115.04894799 162.877272 -0.40024 -0.59556 -0.00000 7 - 18 0.391D-10 0.280D-11 -115.04894799 162.877272 -0.40024 -0.59556 -0.00000 7 - 19 0.657D-11 0.608D-12 -115.04894799 162.877272 -0.40024 -0.59556 -0.00000 7 - 20 0.153D-11 0.266D-12 -115.04894799 162.877272 -0.40024 -0.59556 -0.00000 7 - 21 0.480D-12 0.637D-13 -115.04894799 162.877272 -0.40024 -0.59556 -0.00000 7 - 22 0.140D-12 0.173D-13 -115.04894799 162.877272 -0.40024 -0.59556 -0.00000 7 - 23 0.562D-13 0.765D-14 -115.04894799 162.877272 -0.40024 -0.59556 -0.00000 0 - - Final occupancy: 9 - - !RHF STATE 1.1 Energy -115.048947993965 - Nuclear energy 40.22101103 - One-electron energy -236.70859524 - Two-electron energy 81.43863621 - Virial quotient -1.00107787 - !RHF STATE 1.1 Dipole moment -0.40024367 -0.59556070 -0.00000278 - Dipole moment /Debye -1.01725130 -1.51366517 -0.00000706 - - Orbital energies: - - 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 - -20.550372 -11.276021 -1.349076 -0.920626 -0.682121 -0.612522 -0.583632 -0.497843 -0.443447 0.184352 - - 11.1 - 0.224305 - - - ********************************************************************************************************************************** - DATASETS * FILE NREC LENGTH (MB) RECORD NAMES - 1 19 8.01 500 610 700 900 950 970 1000 129 960 1100 - VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S - 1400 1410 1200 1210 1080 1600 1650 1300 1700 - T V H0 H01 AOSYM SMH MOLCAS ERIS OPER - - 2 3 0.39 700 1000 2100 - GEOM BASIS RHF - - PROGRAMS * TOTAL RHF INT - CPU TIMES * 0.46 0.12 0.28 - REAL TIME * 0.69 SEC - DISK USED * 23.32 MB - GA USED * 0.00 MB (max) 0.00 MB (current) - ********************************************************************************************************************************** - - -1PROGRAM * CCSD (Closed-shell coupled cluster) Authors: C. Hampel, H.-J. Werner, 1991, M. Deegan, P.J. Knowles, 1992 - - - Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-12 - - CCSD(T) terms to be evaluated (factor= 1.000) - - - Number of core orbitals: 2 ( 2 ) - Number of closed-shell orbitals: 7 ( 7 ) - Number of external orbitals: 39 ( 39 ) - - Molecular orbitals read from record 2100.2 Type=RHF/CANONICAL (state 1.1) - - Number of N-1 electron functions: 7 - Number of N-2 electron functions: 28 - Number of singly external CSFs: 273 - Number of doubly external CSFs: 37401 - Total number of CSFs: 37675 - - Length of J-op integral file: 0.00 MB - Length of K-op integral file: 0.19 MB - Length of 3-ext integral record: 0.00 MB - - Memory could be reduced to 0.96 Mwords without degradation in triples - - Integral transformation finished. Total CPU: 0.02 sec, npass= 1 Memory used: 0.66 MW - - Reference energy: -115.04894799 - - MP2 singlet pair energy: -0.21886310 - MP2 triplet pair energy: -0.11988585 - MP2 correlation energy: -0.33874895 - MP2 total energy: -115.38769694 - - SCS-MP2 correlation energy: -0.33723136 (PS= 1.200000 PT= 0.333333) - SCS-MP2 total energy: -115.38617935 - - ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME - 1 1.10762166 -0.36155573 -115.41050373 -0.02280679 -0.01408663 0.92D-03 0.18D-02 1 1 0.07 - 2 1.11620340 -0.36350965 -115.41245765 -0.00195392 -0.00928353 0.20D-04 0.16D-03 2 2 0.12 - 3 1.11811213 -0.36363915 -115.41258714 -0.00012949 -0.00121776 0.97D-05 0.87D-05 3 3 0.17 - 4 1.11863575 -0.36363771 -115.41258570 0.00000144 -0.00025837 0.34D-06 0.69D-06 4 4 0.22 - 5 1.11873592 -0.36363812 -115.41258612 -0.00000041 -0.00003669 0.10D-06 0.50D-07 5 5 0.27 - 6 1.11875539 -0.36363674 -115.41258474 0.00000138 -0.00000446 0.16D-07 0.42D-08 6 6 0.31 - 7 1.11876020 -0.36363632 -115.41258431 0.00000043 -0.00000035 0.20D-08 0.73D-09 6 1 0.36 - 8 1.11876148 -0.36363642 -115.41258441 -0.00000010 0.00000075 0.26D-09 0.73D-10 6 3 0.41 - 9 1.11876256 -0.36363629 -115.41258429 0.00000013 -0.00000039 0.13D-10 0.11D-10 6 2 0.46 - 10 1.11876248 -0.36363630 -115.41258429 -0.00000000 0.00000007 0.11D-11 0.89D-12 6 5 0.51 - 11 1.11876252 -0.36363629 -115.41258429 0.00000000 -0.00000000 0.19D-12 0.51D-13 6 4 0.56 - 12 1.11876250 -0.36363630 -115.41258429 -0.00000000 0.00000001 0.19D-13 0.10D-13 6 1 0.61 - 13 1.11876250 -0.36363630 -115.41258429 -0.00000000 -0.00000000 0.24D-14 0.94D-15 6 6 0.66 - 14 1.11876250 -0.36363630 -115.41258429 0.00000000 -0.00000000 0.23D-15 0.13D-15 6 3 0.71 - 15 1.11876251 -0.36363630 -115.41258429 -0.00000000 -0.00000000 0.25D-16 0.17D-16 6 2 0.76 - 16 1.11876251 -0.36363630 -115.41258429 -0.00000000 -0.00000000 0.57D-17 0.16D-17 6 5 0.81 - 17 1.11876251 -0.36363630 -115.41258429 -0.00000000 -0.00000000 0.54D-18 0.26D-18 6 4 0.86 - 18 1.11876251 -0.36363630 -115.41258429 0.00000000 -0.00000000 0.84D-19 0.43D-19 6 1 0.91 - 19 1.11876251 -0.36363630 -115.41258429 -0.00000000 -0.00000000 0.93D-20 0.44D-20 6 6 0.96 - 20 1.11876251 -0.36363630 -115.41258429 0.00000000 0.00000000 0.13D-20 0.56D-21 6 3 1.01 - - Norm of t1 vector: 0.04189449 S-energy: -0.00000000 T1 diagnostic: 0.00791731 - D1 diagnostic: 0.01767154 - - - Total CPU time for triples: 0.24 sec - - - RESULTS - ======= - - Reference energy -115.048947993965 - CCSD singlet pair energy -0.254898288146 - CCSD triplet pair energy -0.108738006980 - CCSD correlation energy -0.363636295126 - - Triples (T) contribution -0.007774469878 - Total correlation energy -0.371410765004 - - CCSD total energy -115.412584289091 - CCSD[T] energy -115.420652448835 - CCSD-T energy -115.420206902702 - !CCSD(T) total energy -115.420358758969 - - Timing summary (sec): - - STEP CPU(USER) SYS CPU(TOT) WALL - Transformation 0.02 0.00 0.02 0.03 - CCSD iterations 1.00 0.06 1.06 1.07 - Triples 0.24 0.00 0.24 0.26 - - Program statistics: - - Available memory in ccsd: 999999704 - Min. memory needed in ccsd: 136801 - Max. memory used in ccsd: 163198 - Max. memory used in cckext: 182024 (20 integral passes) - - - - ********************************************************************************************************************************** - DATASETS * FILE NREC LENGTH (MB) RECORD NAMES - 1 20 10.54 500 610 700 900 950 970 1000 129 960 1100 - VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S - 1400 1410 1200 1210 1080 1600 1650 1300 1700 1380 - T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP - - 2 3 0.39 700 1000 2100 - GEOM BASIS RHF - - PROGRAMS * TOTAL CCSD(T) RHF INT - CPU TIMES * 1.74 1.28 0.12 0.28 - REAL TIME * 2.07 SEC - DISK USED * 24.75 MB - GA USED * 0.00 MB (max) 0.00 MB (current) - ********************************************************************************************************************************** - - CCSD(T) RHF-SCF - -115.42035876 -115.04894799 - ********************************************************************************************************************************** - Variable memory released diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/109/input.dat b/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/109/input.dat deleted file mode 100644 index 6f723f06..00000000 --- a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/109/input.dat +++ /dev/null @@ -1,20 +0,0 @@ -*** Optimization of min3 -memory,1000,m -gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 -geomtyp=xyz - - bohr - geometry = { - 6 - arbitrary comment - C -1.3753747689 -0.0244138983 0.0000003865 - O 1.2980204057 0.1180086402 0.0000002810 - H -2.0776464821 1.9055368612 -0.0000797465 - H -2.1064214783 -0.9757259922 1.6785374938 - H -2.1064143758 -0.9758569035 -1.6784655265 - H 1.9441125394 -1.5776808274 -0.0000012983 -} - -basis=cc-pvdz -{rhf;maxit,200} -{ccsd(t);maxit,200} diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/11/input.dat b/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/11/input.dat deleted file mode 100644 index 0f6a4dca..00000000 --- a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/11/input.dat +++ /dev/null @@ -1,20 +0,0 @@ -*** Optimization of min3 -memory,1000,m -gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 -geomtyp=xyz - - bohr - geometry = { - 6 - arbitrary comment - C -1.3759031274 -0.0228410745 0.0000001782 - O 1.3078008797 0.1153141640 0.0000003574 - H -2.0791302121 1.9096986402 -0.0000798687 - H -2.1083570566 -0.9792478878 1.6818797980 - H -2.1083500173 -0.9793791328 -1.6818075797 - H 1.9402153736 -1.5736768291 -0.0000012952 -} - -basis=cc-pvdz -{rhf;maxit,200} -{ccsd(t);maxit,200} diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/110/input.dat b/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/110/input.dat deleted file mode 100644 index e164eaaf..00000000 --- a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/110/input.dat +++ /dev/null @@ -1,20 +0,0 @@ -*** Optimization of min3 -memory,1000,m -gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 -geomtyp=xyz - - bohr - geometry = { - 6 - arbitrary comment - C -1.3756605400 -0.0241934363 0.0008267648 - O 1.3125753900 0.1228872802 -0.0015494520 - H -2.0783649644 1.9088796938 0.0008451995 - H -2.1173873248 -0.9786070559 1.6825565371 - H -2.1040630653 -0.9813407057 -1.6783056456 - H 1.9391763444 -1.5777578961 -0.0043818139 -} - -basis=cc-pvdz -{rhf;maxit,200} -{ccsd(t);maxit,200} diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/111/input.dat b/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/111/input.dat deleted file mode 100644 index 52a83930..00000000 --- a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/111/input.dat +++ /dev/null @@ -1,20 +0,0 @@ -*** Optimization of min3 -memory,1000,m -gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 -geomtyp=xyz - - bohr - geometry = { - 6 - arbitrary comment - C -1.3744767859 -0.0243712836 -0.0008207665 - O 1.2994632582 0.1185000719 0.0015436169 - H -2.0773737110 1.9103352424 -0.0010061652 - H -2.1005888302 -0.9799363715 1.6813663065 - H -2.1139048540 -0.9774595800 -1.6854774887 - H 1.9431567629 -1.5772001992 0.0043860869 -} - -basis=cc-pvdz -{rhf;maxit,200} -{ccsd(t);maxit,200} diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/112/output.dat b/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/112/output.dat deleted file mode 100644 index 08751dfb..00000000 --- a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/112/output.dat +++ /dev/null @@ -1,375 +0,0 @@ - - Primary working directories : /tmp/795519.112.gen6.q - Secondary working directories : /tmp/795519.112.gen6.q - Wavefunction directory : /home/vulcan/mel64643/wfu/ - Main file repository : /tmp/795519.112.gen6.q/ - - ARCHNAME : Linux/x86_64 - FC : /opt/intel/compilers_and_libraries_2016.1.150/linux/bin/intel64/ifort - FCVERSION : 16.0.1 - BLASLIB : -mkl - id : ccgc - - Nodes nprocs - n079 1 - ga_uses_ma=false, calling ma_init with nominal heap. - GA-space will be limited to 8.0 MW (determined by -G option) - - Using customized tuning parameters: mindgm=10; mindgv=16; mindgc=4; mindgr=1; noblas=0; mincuda=1000; minvec=7 - default implementation of scratch files=df - - ***,Optimization of min3 - memory,1000,m - gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 - geomtyp=xyz - - bohr - geometry = { - 6 - arbitrary comment - C -1.3762128348 -0.0233317833 0.0000003636 - O 1.3146494480 0.1223424901 0.0000003371 - H -2.0865974243 1.9106443599 -0.0000799350 - H -2.1081269956 -0.9782631791 1.6814450945 - H -2.1081196814 -0.9783943551 -1.6813729959 - H 1.9406833281 -1.5831296526 -0.0000012743 - } - - basis=cc-pvdz - {rhf;maxit,200} - {ccsd(t);maxit,200} - - Variables initialized (661), CPU time= 0.01 sec - Commands initialized (458), CPU time= 0.00 sec, 486 directives. - Default parameters read. Elapsed time= 0.04 sec - - Checking input... - Passed -1 - - - *** PROGRAM SYSTEM MOLPRO *** - Copyright, University College Cardiff Consultants Limited, 2008 - - Version 2010.1 linked May 16 2016 07:17:05 - - - ********************************************************************************************************************************** - LABEL * Optimization of min3 - Linux-4.4.3/n079(x86_64) 64 bit mpp version DATE: 24-Oct-22 TIME: 15:43:20 - ********************************************************************************************************************************** - - SHA1: 9e8077add272b0f3cad6f7df79ec5211205f459d - ********************************************************************************************************************************** - - THRESHOLDS: - - ZERO = 1.00D-12 ONEINT = 1.00D-16 TWOINT = 1.00D-16 PREFAC = 1.00D-14 LOCALI = 1.00D-09 EORDER = 1.00D-04 - ENERGY = 1.00D-12 ETEST = 0.00D+00 EDENS = 0.00D+00 THRDEDEF= 1.00D-06 GRADIENT= 1.00D-02 STEP = 1.00D-03 - ORBITAL = 1.00D-10 CIVEC = 1.00D-05 COEFF = 1.00D-04 PRINTCI = 5.00D-02 PUNCHCI = 9.90D+01 OPTGRAD = 1.00D-06 - OPTENERG= 1.00D-06 OPTSTEP = 3.00D-04 THRGRAD = 1.00D-10 COMPRESS= 1.00D-13 VARMIN = 1.00D-07 VARMAX = 1.00D-03 - THRDOUB = 0.00D+00 THRDIV = 1.00D-05 THRRED = 1.00D-07 THRPSP = 1.00D+00 THRDC = 1.00D-10 THRCS = 1.00D-10 - THRNRM = 1.00D-08 THREQ = 0.00D+00 THRDE = 1.00D+00 THRREF = 1.00D-05 SPARFAC = 1.00D+00 THRDLP = 1.00D-07 - THRDIA = 1.00D-10 THRDLS = 1.00D-07 THRGPS = 0.00D+00 THRKEX = 0.00D+00 THRDIS = 2.00D-01 THRVAR = 1.00D-10 - THRLOC = 1.00D-06 THRGAP = 1.00D-06 THRLOCT = -1.00D+00 THRGAPT = -1.00D+00 THRORB = 1.00D-06 THRMLTP = 0.00D+00 - THRCPQCI= 1.00D-10 KEXTA = 0.00D+00 THRCOARS= 0.00D+00 SYMTOL = 1.00D-06 GRADTOL = 1.00D-06 THROVL = 1.00D-08 - THRORTH = 1.00D-08 GRID = 1.00D-06 GRIDMAX = 1.00D-03 DTMAX = 0.00D+00 - - SETTING GEOMTYP = XYZ - ZUNIT=BOHR - - - Variable memory set to 1000000000 words, buffer space 230000 words - - SETTING BASIS = CC-PVDZ - - - Recomputing integrals since basis changed - - - Using spherical harmonics - - Library entry C S cc-pVDZ selected for orbital group 1 - Library entry C P cc-pVDZ selected for orbital group 1 - Library entry C D cc-pVDZ selected for orbital group 1 - Library entry O S cc-pVDZ selected for orbital group 2 - Library entry O P cc-pVDZ selected for orbital group 2 - Library entry O D cc-pVDZ selected for orbital group 2 - Library entry H S cc-pVDZ selected for orbital group 3 - Library entry H P cc-pVDZ selected for orbital group 3 - -1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 - - Geometry written to block 1 of record 700 - - - Point group C1 - - - - ATOMIC COORDINATES - - NR ATOM CHARGE X Y Z - - 1 C 6.00 -1.376212835 -0.023331783 0.000000364 - 2 O 8.00 1.314649448 0.122342490 0.000000337 - 3 H 1.00 -2.086597424 1.910644360 -0.000079935 - 4 H 1.00 -2.108126996 -0.978263179 1.681445094 - 5 H 1.00 -2.108119681 -0.978394355 -1.681372996 - 6 H 1.00 1.940683328 -1.583129653 -0.000001274 - - Bond lengths in Bohr (Angstrom) - - 1-2 2.694802557 1-3 2.060317935 1-4 2.067570722 1-5 2.067570681 2-6 1.816742593 - ( 1.426028096) ( 1.090273295) ( 1.094111304) ( 1.094111283) ( 0.961378775) - - Bond angles - - 1-2-6 107.05807880 2-1-3 107.07042462 2-1-4 112.23749699 2-1-5 112.23749010 - - 3-1-4 108.15056783 3-1-5 108.15041048 4-1-5 108.82530426 - - NUCLEAR CHARGE: 18 - NUMBER OF PRIMITIVE AOS: 82 - NUMBER OF SYMMETRY AOS: 80 - NUMBER OF CONTRACTIONS: 48 ( 48A ) - NUMBER OF CORE ORBITALS: 2 ( 2A ) - NUMBER OF VALENCE ORBITALS: 12 ( 12A ) - - - NUCLEAR REPULSION ENERGY 40.21672369 - - - Eigenvalues of metric - - 1 0.969E-02 0.177E-01 0.369E-01 0.374E-01 0.384E-01 0.474E-01 0.478E-01 0.519E-01 - - - Contracted 2-electron integrals neglected if value below 1.0D-16 - AO integral compression algorithm 1 Integral accuracy 1.0D-16 - - 6.291 MB (compressed) written to integral file ( 98.1%) - - Node minimum: 6.291 MB, node maximum: 6.291 MB - - - NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 692076. BUFFER LENGTH: 32768 - NUMBER OF SEGMENTS: 1 SEGMENT LENGTH: 692076 RECORD LENGTH: 524288 - - Memory used in sort: 1.25 MW - - SORT1 READ 832256. AND WROTE 682147. INTEGRALS IN 2 RECORDS. CPU TIME: 0.01 SEC, REAL TIME: 0.01 SEC - SORT2 READ 682147. AND WROTE 692076. INTEGRALS IN 24 RECORDS. CPU TIME: 0.02 SEC, REAL TIME: 0.02 SEC - - FILE SIZES: FILE 1: 8.0 MBYTE, FILE 4: 8.4 MBYTE, TOTAL: 16.4 MBYTE - - OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 - - - ********************************************************************************************************************************** - DATASETS * FILE NREC LENGTH (MB) RECORD NAMES - 1 19 8.02 500 610 700 900 950 970 1000 129 960 1100 - VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S - 1400 1410 1200 1210 1080 1600 1650 1300 1700 - T V H0 H01 AOSYM SMH MOLCAS ERIS OPER - - PROGRAMS * TOTAL INT - CPU TIMES * 0.19 0.15 - REAL TIME * 0.37 SEC - DISK USED * 23.33 MB - GA USED * 0.00 MB (max) 0.00 MB (current) - ********************************************************************************************************************************** - -1PROGRAM * RHF-SCF (CLOSED SHELL) Authors: W. Meyer, H.-J. Werner - - - NUMBER OF ELECTRONS: 9+ 9- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet - CONVERGENCE THRESHOLDS: 1.00E-10 (Density) 1.00E-13 (Energy) - MAX. NUMBER OF ITERATIONS: 200 - INTERPOLATION TYPE: DIIS - INTERPOLATION STEPS: 2 (START) 1 (STEP) - LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) - - - - Orbital guess generated from atomic densities. Full valence occupancy: 14 - - Molecular orbital dump at record 2100.2 - - ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS - 1 0.000D+00 0.000D+00 -115.01390068 164.213662 -0.50827 -0.90377 -0.00000 0 - 2 0.000D+00 0.110D-01 -115.04227742 162.001649 -0.32572 -0.53707 -0.00000 1 - 3 0.205D-01 0.532D-02 -115.04837107 163.025384 -0.41056 -0.61287 -0.00000 2 - 4 0.642D-02 0.113D-02 -115.04883710 162.869709 -0.40017 -0.60174 -0.00000 3 - 5 0.204D-02 0.203D-03 -115.04885844 162.876088 -0.40300 -0.59745 -0.00000 4 - 6 0.436D-03 0.357D-04 -115.04885925 162.876209 -0.40330 -0.59725 -0.00000 5 - 7 0.936D-04 0.743D-05 -115.04885928 162.875019 -0.40344 -0.59708 -0.00000 6 - 8 0.152D-04 0.239D-05 -115.04885929 162.875406 -0.40348 -0.59706 -0.00000 7 - 9 0.506D-05 0.494D-06 -115.04885929 162.875364 -0.40349 -0.59706 -0.00000 6 - 10 0.142D-05 0.873D-07 -115.04885929 162.875363 -0.40349 -0.59706 -0.00000 6 - 11 0.234D-06 0.326D-07 -115.04885929 162.875368 -0.40349 -0.59706 -0.00000 6 - 12 0.586D-07 0.136D-07 -115.04885929 162.875366 -0.40349 -0.59706 -0.00000 7 - 13 0.254D-07 0.302D-08 -115.04885929 162.875366 -0.40349 -0.59706 -0.00000 7 - 14 0.757D-08 0.658D-09 -115.04885929 162.875366 -0.40349 -0.59706 -0.00000 7 - 15 0.169D-08 0.151D-09 -115.04885929 162.875366 -0.40349 -0.59706 -0.00000 7 - 16 0.338D-09 0.455D-10 -115.04885929 162.875366 -0.40349 -0.59706 -0.00000 7 - 17 0.893D-10 0.163D-10 -115.04885929 162.875366 -0.40349 -0.59706 -0.00000 7 - 18 0.419D-10 0.270D-11 -115.04885929 162.875366 -0.40349 -0.59706 -0.00000 0 - - Final occupancy: 9 - - !RHF STATE 1.1 Energy -115.048859285688 - Nuclear energy 40.21672369 - One-electron energy -236.70326620 - Two-electron energy 81.43768323 - Virial quotient -1.00104830 - !RHF STATE 1.1 Dipole moment -0.40349360 -0.59705852 -0.00000274 - Dipole moment /Debye -1.02551127 -1.51747199 -0.00000697 - - Orbital energies: - - 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 - -20.550350 -11.275203 -1.347861 -0.921247 -0.681247 -0.613206 -0.583564 -0.497572 -0.443699 0.184369 - - 11.1 - 0.224038 - - - ********************************************************************************************************************************** - DATASETS * FILE NREC LENGTH (MB) RECORD NAMES - 1 19 8.02 500 610 700 900 950 970 1000 129 960 1100 - VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S - 1400 1410 1200 1210 1080 1600 1650 1300 1700 - T V H0 H01 AOSYM SMH MOLCAS ERIS OPER - - 2 3 0.39 700 1000 2100 - GEOM BASIS RHF - - PROGRAMS * TOTAL RHF INT - CPU TIMES * 0.27 0.08 0.15 - REAL TIME * 0.47 SEC - DISK USED * 23.33 MB - GA USED * 0.00 MB (max) 0.00 MB (current) - ********************************************************************************************************************************** - - -1PROGRAM * CCSD (Closed-shell coupled cluster) Authors: C. Hampel, H.-J. Werner, 1991, M. Deegan, P.J. Knowles, 1992 - - - Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-12 - - CCSD(T) terms to be evaluated (factor= 1.000) - - - Number of core orbitals: 2 ( 2 ) - Number of closed-shell orbitals: 7 ( 7 ) - Number of external orbitals: 39 ( 39 ) - - Molecular orbitals read from record 2100.2 Type=RHF/CANONICAL (state 1.1) - - Number of N-1 electron functions: 7 - Number of N-2 electron functions: 28 - Number of singly external CSFs: 273 - Number of doubly external CSFs: 37401 - Total number of CSFs: 37675 - - Length of J-op integral file: 0.00 MB - Length of K-op integral file: 0.19 MB - Length of 3-ext integral record: 0.00 MB - - Memory could be reduced to 0.96 Mwords without degradation in triples - - Integral transformation finished. Total CPU: 0.01 sec, npass= 1 Memory used: 0.66 MW - - Reference energy: -115.04885929 - - MP2 singlet pair energy: -0.21884795 - MP2 triplet pair energy: -0.11989389 - MP2 correlation energy: -0.33874184 - MP2 total energy: -115.38760113 - - SCS-MP2 correlation energy: -0.33721819 (PS= 1.200000 PT= 0.333333) - SCS-MP2 total energy: -115.38607747 - - ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME - 1 1.10756636 -0.36152865 -115.41038793 -0.02278680 -0.01407064 0.92D-03 0.17D-02 1 1 0.04 - 2 1.11613532 -0.36348138 -115.41234066 -0.00195273 -0.00927918 0.20D-04 0.16D-03 2 2 0.08 - 3 1.11804067 -0.36361033 -115.41246962 -0.00012895 -0.00121705 0.96D-05 0.87D-05 3 3 0.11 - 4 1.11856329 -0.36360900 -115.41246829 0.00000133 -0.00025785 0.34D-06 0.69D-06 4 4 0.14 - 5 1.11866332 -0.36360942 -115.41246870 -0.00000042 -0.00003667 0.10D-06 0.50D-07 5 5 0.18 - 6 1.11868282 -0.36360803 -115.41246732 0.00000139 -0.00000443 0.16D-07 0.42D-08 6 6 0.21 - 7 1.11868769 -0.36360761 -115.41246689 0.00000043 -0.00000035 0.21D-08 0.74D-09 6 1 0.24 - 8 1.11868898 -0.36360771 -115.41246700 -0.00000010 0.00000076 0.26D-09 0.75D-10 6 3 0.27 - 9 1.11869007 -0.36360758 -115.41246687 0.00000013 -0.00000039 0.13D-10 0.11D-10 6 2 0.30 - 10 1.11869000 -0.36360759 -115.41246687 -0.00000000 0.00000007 0.11D-11 0.91D-12 6 5 0.34 - 11 1.11869003 -0.36360758 -115.41246687 0.00000000 -0.00000000 0.20D-12 0.52D-13 6 4 0.37 - 12 1.11869001 -0.36360759 -115.41246687 -0.00000000 0.00000001 0.19D-13 0.10D-13 6 1 0.40 - 13 1.11869002 -0.36360759 -115.41246687 -0.00000000 -0.00000000 0.24D-14 0.96D-15 6 6 0.43 - 14 1.11869002 -0.36360759 -115.41246687 0.00000000 -0.00000000 0.23D-15 0.13D-15 6 3 0.46 - 15 1.11869002 -0.36360759 -115.41246687 -0.00000000 -0.00000000 0.26D-16 0.17D-16 6 2 0.50 - 16 1.11869002 -0.36360759 -115.41246687 -0.00000000 -0.00000000 0.58D-17 0.17D-17 6 5 0.53 - 17 1.11869002 -0.36360759 -115.41246687 -0.00000000 -0.00000000 0.55D-18 0.26D-18 6 4 0.56 - 18 1.11869002 -0.36360759 -115.41246687 0.00000000 -0.00000000 0.85D-19 0.44D-19 6 1 0.60 - 19 1.11869002 -0.36360759 -115.41246687 -0.00000000 -0.00000000 0.96D-20 0.44D-20 6 6 0.63 - 20 1.11869002 -0.36360759 -115.41246687 0.00000000 0.00000000 0.14D-20 0.57D-21 6 3 0.66 - - Norm of t1 vector: 0.04189724 S-energy: -0.00000000 T1 diagnostic: 0.00791783 - D1 diagnostic: 0.01776080 - - - Total CPU time for triples: 0.17 sec - - - RESULTS - ======= - - Reference energy -115.048859285688 - CCSD singlet pair energy -0.254866117332 - CCSD triplet pair energy -0.108741468231 - CCSD correlation energy -0.363607585563 - - Triples (T) contribution -0.007770015727 - Total correlation energy -0.371377601290 - - CCSD total energy -115.412466871251 - CCSD[T] energy -115.420529709740 - CCSD-T energy -115.420085422839 - !CCSD(T) total energy -115.420236886978 - - Timing summary (sec): - - STEP CPU(USER) SYS CPU(TOT) WALL - Transformation 0.01 0.00 0.01 0.02 - CCSD iterations 0.65 0.03 0.68 0.71 - Triples 0.17 0.01 0.18 0.17 - - Program statistics: - - Available memory in ccsd: 999999704 - Min. memory needed in ccsd: 136801 - Max. memory used in ccsd: 163198 - Max. memory used in cckext: 182024 (20 integral passes) - - - - ********************************************************************************************************************************** - DATASETS * FILE NREC LENGTH (MB) RECORD NAMES - 1 20 10.56 500 610 700 900 950 970 1000 129 960 1100 - VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S - 1400 1410 1200 1210 1080 1600 1650 1300 1700 1380 - T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP - - 2 3 0.39 700 1000 2100 - GEOM BASIS RHF - - PROGRAMS * TOTAL CCSD(T) RHF INT - CPU TIMES * 1.11 0.84 0.08 0.15 - REAL TIME * 1.39 SEC - DISK USED * 24.76 MB - GA USED * 0.00 MB (max) 0.00 MB (current) - ********************************************************************************************************************************** - - CCSD(T) RHF-SCF - -115.42023689 -115.04885929 - ********************************************************************************************************************************** - Variable memory released diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/113/input.dat b/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/113/input.dat deleted file mode 100644 index cad3dc50..00000000 --- a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/113/input.dat +++ /dev/null @@ -1,20 +0,0 @@ -*** Optimization of min3 -memory,1000,m -gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 -geomtyp=xyz - - bohr - geometry = { - 6 - arbitrary comment - C -1.3739186467 -0.0252233085 0.0000003362 - O 1.2973985120 0.1190492191 0.0000002632 - H -2.0691383807 1.9085531366 -0.0000798844 - H -2.1098406841 -0.9802790584 1.6825003376 - H -2.1098339390 -0.9804103619 -1.6824281169 - H 1.9416089785 -1.5718217470 -0.0000013456 -} - -basis=cc-pvdz -{rhf;maxit,200} -{ccsd(t);maxit,200} diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/114/input.dat b/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/114/input.dat deleted file mode 100644 index e07b67ab..00000000 --- a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/114/input.dat +++ /dev/null @@ -1,20 +0,0 @@ -*** Optimization of min3 -memory,1000,m -gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 -geomtyp=xyz - - bohr - geometry = { - 6 - arbitrary comment - C -1.3721826702 -0.0240264500 0.0000003418 - O 1.3106965067 0.1256229321 0.0000002905 - H -2.0784384321 1.9072136515 -0.0000798852 - H -2.1044647576 -0.9805311573 1.6804459412 - H -2.1044574629 -0.9806622507 -1.6803737826 - H 1.9251226561 -1.5777488456 -0.0000013158 -} - -basis=cc-pvdz -{rhf;maxit,200} -{ccsd(t);maxit,200} diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/115/input.dat b/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/115/input.dat deleted file mode 100644 index 277038b5..00000000 --- a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/115/input.dat +++ /dev/null @@ -1,20 +0,0 @@ -*** Optimization of min3 -memory,1000,m -gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 -geomtyp=xyz - - bohr - geometry = { - 6 - arbitrary comment - C -1.3779514421 -0.0245555723 0.0000003581 - O 1.3013437530 0.1156899274 0.0000003094 - H -2.0772400729 1.9119956643 -0.0000799347 - H -2.1135187067 -0.9780199532 1.6835021315 - H -2.1135119454 -0.9781513394 -1.6834299703 - H 1.9571542542 -1.5770908468 -0.0000013040 -} - -basis=cc-pvdz -{rhf;maxit,200} -{ccsd(t);maxit,200} diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/116/input.dat b/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/116/input.dat deleted file mode 100644 index 4291c2c0..00000000 --- a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/116/input.dat +++ /dev/null @@ -1,20 +0,0 @@ -*** Optimization of min3 -memory,1000,m -gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 -geomtyp=xyz - - bohr - geometry = { - 6 - arbitrary comment - C -1.3750747982 -0.0242744684 -0.0015507128 - O 1.3060144383 0.1207011112 -0.0002120788 - H -2.0778740221 1.9096134713 -0.0045174296 - H -2.1093392182 -0.9836299491 1.6849736629 - H -2.1086215865 -0.9750486972 -1.6788996647 - H 1.9411710268 -1.5774935878 0.0001978130 -} - -basis=cc-pvdz -{rhf;maxit,200} -{ccsd(t);maxit,200} diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/117/input.dat b/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/117/input.dat deleted file mode 100644 index 3b67590e..00000000 --- a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/117/input.dat +++ /dev/null @@ -1,20 +0,0 @@ -*** Optimization of min3 -memory,1000,m -gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 -geomtyp=xyz - - bohr - geometry = { - 6 - arbitrary comment - C -1.3750748088 -0.0242744115 0.0015514120 - O 1.3060145047 0.1207011403 0.0002126791 - H -2.0778740816 1.9096140574 0.0043576097 - H -2.1086286122 -0.9749177797 1.6789712979 - H -2.1093321842 -0.9837615113 -1.6849009759 - H 1.9411710222 -1.5774936152 -0.0002004329 -} - -basis=cc-pvdz -{rhf;maxit,200} -{ccsd(t);maxit,200} diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/118/input.dat b/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/118/input.dat deleted file mode 100644 index 94842cd0..00000000 --- a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/118/input.dat +++ /dev/null @@ -1,20 +0,0 @@ -*** Optimization of min3 -memory,1000,m -gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 -geomtyp=xyz - - bohr - geometry = { - 6 - arbitrary comment - C -1.3752993663 -0.0227633616 -0.0015555479 - O 1.3070470303 0.1210727673 -0.0002108857 - H -2.0774225398 1.9035768816 -0.0045131626 - H -2.1099135766 -0.9815628981 1.6888567051 - H -2.1092010708 -0.9729862428 -1.6827852857 - H 1.9410653632 -1.5774692666 0.0001997667 -} - -basis=cc-pvdz -{rhf;maxit,200} -{ccsd(t);maxit,200} diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/119/input.dat b/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/119/input.dat deleted file mode 100644 index 011bcc0a..00000000 --- a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/119/input.dat +++ /dev/null @@ -1,20 +0,0 @@ -*** Optimization of min3 -memory,1000,m -gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 -geomtyp=xyz - - bohr - geometry = { - 6 - arbitrary comment - C -1.3748542747 -0.0257897178 0.0015465423 - O 1.3049770550 0.1203304487 0.0002139773 - H -2.0783180464 1.9156486817 0.0043613379 - H -2.1080478625 -0.9769796026 1.6750873952 - H -2.1087566451 -0.9858272063 -1.6810191651 - H 1.9412756139 -1.5775147236 -0.0001984976 -} - -basis=cc-pvdz -{rhf;maxit,200} -{ccsd(t);maxit,200} diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/120/input.dat b/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/120/input.dat deleted file mode 100644 index 6802fbea..00000000 --- a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/120/input.dat +++ /dev/null @@ -1,20 +0,0 @@ -*** Optimization of min3 -memory,1000,m -gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 -geomtyp=xyz - - bohr - geometry = { - 6 - arbitrary comment - C -1.3741796123 -0.0242305771 -0.0015492952 - O 1.3074554663 0.1211893066 -0.0002095661 - H -2.0775903168 1.9144175504 -0.0045240908 - H -2.1101654396 -0.9865473645 1.6899022704 - H -2.1094578483 -0.9779572053 -1.6838273751 - H 1.9402135907 -1.5770038301 0.0001996468 -} - -basis=cc-pvdz -{rhf;maxit,200} -{ccsd(t);maxit,200} diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/121/input.dat b/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/121/input.dat deleted file mode 100644 index d2cb47d4..00000000 --- a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/121/input.dat +++ /dev/null @@ -1,20 +0,0 @@ -*** Optimization of min3 -memory,1000,m -gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 -geomtyp=xyz - - bohr - geometry = { - 6 - arbitrary comment - C -1.3759715083 -0.0243185698 0.0015529027 - O 1.3045719246 0.1202122042 0.0002151105 - H -2.0781544079 1.9048109204 0.0043512751 - H -2.1077921251 -0.9720109208 1.6740436031 - H -2.1085055159 -0.9808448244 -1.6799726858 - H 1.9421274725 -1.5779809295 -0.0001986156 -} - -basis=cc-pvdz -{rhf;maxit,200} -{ccsd(t);maxit,200} diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/122/input.dat b/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/122/input.dat deleted file mode 100644 index 8e45185c..00000000 --- a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/122/input.dat +++ /dev/null @@ -1,20 +0,0 @@ -*** Optimization of min3 -memory,1000,m -gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 -geomtyp=xyz - - bohr - geometry = { - 6 - arbitrary comment - C -1.3750686875 -0.0242795346 -0.0007269683 - O 1.3060203479 0.1207025918 -0.0017585741 - H -2.0778695441 1.9096078590 -0.0035917828 - H -2.1160121198 -0.9823248936 1.6870564959 - H -2.1019744053 -0.9763489322 -1.6768014613 - H 1.9411802488 -1.5774892104 -0.0041861194 -} - -basis=cc-pvdz -{rhf;maxit,200} -{ccsd(t);maxit,200} diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/123/input.dat b/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/123/input.dat deleted file mode 100644 index 9262dcc8..00000000 --- a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/123/input.dat +++ /dev/null @@ -1,20 +0,0 @@ -*** Optimization of min3 -memory,1000,m -gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 -geomtyp=xyz - - bohr - geometry = { - 6 - arbitrary comment - C -1.3750686891 -0.0242794951 0.0007276750 - O 1.3060203881 0.1207026202 0.0017591717 - H -2.0778701291 1.9096084377 0.0034319612 - H -2.1019811525 -0.9762180296 1.6768732695 - H -2.1160048061 -0.9824564687 -1.6869839868 - H 1.9411802288 -1.5774891845 0.0041834993 -} - -basis=cc-pvdz -{rhf;maxit,200} -{ccsd(t);maxit,200} diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/124/input.dat b/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/124/input.dat deleted file mode 100644 index 4a4a6996..00000000 --- a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/124/input.dat +++ /dev/null @@ -1,20 +0,0 @@ -*** Optimization of min3 -memory,1000,m -gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 -geomtyp=xyz - - bohr - geometry = { - 6 - arbitrary comment - C -1.3756269575 -0.0234151594 -0.0015529807 - O 1.3080865950 0.1201543333 -0.0002064590 - H -2.0861105746 1.9113748548 -0.0045204654 - H -2.1067341398 -0.9819809694 1.6859364598 - H -2.1060343727 -0.9733957923 -1.6798661023 - H 1.9426952897 -1.5828693870 0.0002011376 -} - -basis=cc-pvdz -{rhf;maxit,200} -{ccsd(t);maxit,200} diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/125/input.dat b/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/125/input.dat deleted file mode 100644 index 885d7993..00000000 --- a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/125/input.dat +++ /dev/null @@ -1,20 +0,0 @@ -*** Optimization of min3 -memory,1000,m -gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 -geomtyp=xyz - - bohr - geometry = { - 6 - arbitrary comment - C -1.3745165257 -0.0251288013 0.0015491193 - O 1.3039478316 0.1212482437 0.0002181869 - H -2.0696433191 1.9078286181 0.0043546387 - H -2.1112153044 -0.9765607128 1.6779987410 - H -2.1119372790 -0.9854004084 -1.6839318894 - H 1.9396404366 -1.5721190593 -0.0001972064 -} - -basis=cc-pvdz -{rhf;maxit,200} -{ccsd(t);maxit,200} diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/126/input.dat b/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/126/input.dat deleted file mode 100644 index 563fd5e7..00000000 --- a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/126/input.dat +++ /dev/null @@ -1,20 +0,0 @@ -*** Optimization of min3 -memory,1000,m -gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 -geomtyp=xyz - - bohr - geometry = { - 6 - arbitrary comment - C -1.3715970077 -0.0241028187 -0.0015508839 - O 1.3041354243 0.1234566258 -0.0002071213 - H -2.0779680434 1.9079448893 -0.0045192356 - H -2.1030692367 -0.9842461444 1.6849387860 - H -2.1023616943 -0.9756648183 -1.6788679411 - H 1.9271363978 -1.5775198537 0.0001979859 -} - -basis=cc-pvdz -{rhf;maxit,200} -{ccsd(t);maxit,200} diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/127/input.dat b/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/127/input.dat deleted file mode 100644 index da124395..00000000 --- a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/127/input.dat +++ /dev/null @@ -1,20 +0,0 @@ -*** Optimization of min3 -memory,1000,m -gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 -geomtyp=xyz - - bohr - geometry = { - 6 - arbitrary comment - C -1.3785496281 -0.0244540538 0.0015512463 - O 1.3078948523 0.1179105904 0.0002175904 - H -2.0777615500 1.9112720511 0.0043557605 - H -2.1148908488 -0.9742988173 1.6790020124 - H -2.1156050542 -0.9831424748 -1.6849347872 - H 1.9551880688 -1.5774194156 -0.0002002324 -} - -basis=cc-pvdz -{rhf;maxit,200} -{ccsd(t);maxit,200} diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/129/input.dat b/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/129/input.dat deleted file mode 100644 index e52b59fd..00000000 --- a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/129/input.dat +++ /dev/null @@ -1,20 +0,0 @@ -*** Optimization of min3 -memory,1000,m -gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 -geomtyp=xyz - - bohr - geometry = { - 6 - arbitrary comment - C -1.3748525743 -0.0257921647 0.0000003298 - O 1.3049789120 0.1203305911 0.0000003386 - H -2.0783179068 1.9156475410 -0.0000801628 - H -2.1084094309 -0.9813366243 1.6780911458 - H -2.1084024239 -0.9814675184 -1.6780187462 - H 1.9412792638 -1.5775139448 -0.0000013152 -} - -basis=cc-pvdz -{rhf;maxit,200} -{ccsd(t);maxit,200} diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/13/input.dat b/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/13/input.dat deleted file mode 100644 index ffafa20e..00000000 --- a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/13/input.dat +++ /dev/null @@ -1,20 +0,0 @@ -*** Optimization of min3 -memory,1000,m -gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 -geomtyp=xyz - - bohr - geometry = { - 6 - arbitrary comment - C -1.3752673049 -0.0218693902 0.0000002774 - O 1.2995179635 0.1177297313 0.0000003171 - H -2.0772730287 1.9100975361 -0.0000799081 - H -2.1069472770 -0.9794261185 1.6832546938 - H -2.1069402089 -0.9795574585 -1.6831824887 - H 1.9431856961 -1.5771064202 -0.0000013015 -} - -basis=cc-pvdz -{rhf;maxit,200} -{ccsd(t);maxit,200} diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/130/input.dat b/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/130/input.dat deleted file mode 100644 index b1097f72..00000000 --- a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/130/input.dat +++ /dev/null @@ -1,20 +0,0 @@ -*** Optimization of min3 -memory,1000,m -gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 -geomtyp=xyz - - bohr - geometry = { - 6 - arbitrary comment - C -1.3744020758 -0.0227234328 0.0000003296 - O 1.3084906542 0.1215582481 0.0000002988 - H -2.0771452156 1.9083774187 -0.0000798193 - H -2.1103930184 -0.9801159834 1.6907907909 - H -2.1103860424 -0.9802480312 -1.6907187029 - H 1.9401115380 -1.5769803394 -0.0000013071 -} - -basis=cc-pvdz -{rhf;maxit,200} -{ccsd(t);maxit,200} diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/131/input.dat b/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/131/input.dat deleted file mode 100644 index 0af7d4b0..00000000 --- a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/131/input.dat +++ /dev/null @@ -1,20 +0,0 @@ -*** Optimization of min3 -memory,1000,m -gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 -geomtyp=xyz - - bohr - geometry = { - 6 - arbitrary comment - C -1.3757488568 -0.0258378938 0.0000003708 - O 1.3035370058 0.1198387832 0.0000003012 - H -2.0786046375 1.9108413989 -0.0000800005 - H -2.1075752211 -0.9784205813 1.6731675087 - H -2.1075681370 -0.9785510142 -1.6730952773 - H 1.9422356866 -1.5780028129 -0.0000013129 -} - -basis=cc-pvdz -{rhf;maxit,200} -{ccsd(t);maxit,200} diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/132/input.dat b/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/132/input.dat deleted file mode 100644 index 0d673607..00000000 --- a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/132/input.dat +++ /dev/null @@ -1,20 +0,0 @@ -*** Optimization of min3 -memory,1000,m -gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 -geomtyp=xyz - - bohr - geometry = { - 6 - arbitrary comment - C -1.3752947282 -0.0227676517 0.0008261111 - O 1.3070508293 0.1210718164 -0.0015495722 - H -2.0774249494 1.9035723615 0.0008506952 - H -2.1162347512 -0.9758974763 1.6879387136 - H -2.1028895965 -0.9786431868 -1.6836840546 - H 1.9410690360 -1.5774679831 -0.0043903030 -} - -basis=cc-pvdz -{rhf;maxit,200} -{ccsd(t);maxit,200} diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/133/input.dat b/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/133/input.dat deleted file mode 100644 index bd707a01..00000000 --- a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/133/input.dat +++ /dev/null @@ -1,20 +0,0 @@ -*** Optimization of min3 -memory,1000,m -gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 -geomtyp=xyz - - bohr - geometry = { - 6 - arbitrary comment - C -1.3748495919 -0.0257940761 -0.0008214399 - O 1.3049807862 0.1203294721 0.0015435218 - H -2.0783209242 1.9156435490 -0.0010011343 - H -2.1017592404 -0.9826316710 1.6759908222 - H -2.1150544884 -0.9801660380 -1.6800977923 - H 1.9412792986 -1.5775133562 0.0043776124 -} - -basis=cc-pvdz -{rhf;maxit,200} -{ccsd(t);maxit,200} diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/134/input.dat b/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/134/input.dat deleted file mode 100644 index 238a5e76..00000000 --- a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/134/input.dat +++ /dev/null @@ -1,20 +0,0 @@ -*** Optimization of min3 -memory,1000,m -gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 -geomtyp=xyz - - bohr - geometry = { - 6 - arbitrary comment - C -1.3758542688 -0.0219088626 0.0000003799 - O 1.3091156556 0.1205297860 0.0000003163 - H -2.0856443081 1.9053352466 -0.0000796806 - H -2.1069691589 -0.9755591018 1.6868213070 - H -2.1069618242 -0.9756907568 -1.6867494725 - H 1.9425897443 -1.5828384314 -0.0000012601 -} - -basis=cc-pvdz -{rhf;maxit,200} -{ccsd(t);maxit,200} diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/135/input.dat b/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/135/input.dat deleted file mode 100644 index 67f922ac..00000000 --- a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/135/input.dat +++ /dev/null @@ -1,20 +0,0 @@ -*** Optimization of min3 -memory,1000,m -gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 -geomtyp=xyz - - bohr - geometry = { - 6 - arbitrary comment - C -1.3742987316 -0.0266490034 0.0000003203 - O 1.3029067724 0.1208813371 0.0000002831 - H -2.0700723664 1.9138597408 -0.0000801383 - H -2.1110058627 -0.9829799497 1.6771189682 - H -2.1109991355 -0.9831107743 -1.6770464824 - H 1.9397451638 -1.5721334704 -0.0000013608 -} - -basis=cc-pvdz -{rhf;maxit,200} -{ccsd(t);maxit,200} diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/136/input.dat b/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/136/input.dat deleted file mode 100644 index 6e33cf5e..00000000 --- a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/136/input.dat +++ /dev/null @@ -1,20 +0,0 @@ -*** Optimization of min3 -memory,1000,m -gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 -geomtyp=xyz - - bohr - geometry = { - 6 - arbitrary comment - C -1.3718226707 -0.0225968518 0.0000003580 - O 1.3051682584 0.1238291831 0.0000002697 - H -2.0775030687 1.9019069189 -0.0000796308 - H -2.1033026090 -0.9778269128 1.6858243558 - H -2.1032952931 -0.9779584853 -1.6857524614 - H 1.9270312231 -1.5774859720 -0.0000013013 -} - -basis=cc-pvdz -{rhf;maxit,200} -{ccsd(t);maxit,200} diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/137/input.dat b/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/137/input.dat deleted file mode 100644 index 90255f56..00000000 --- a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/137/input.dat +++ /dev/null @@ -1,20 +0,0 @@ -*** Optimization of min3 -memory,1000,m -gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 -geomtyp=xyz - - bohr - geometry = { - 6 - arbitrary comment - C -1.3783301826 -0.0259745610 0.0000003422 - O 1.3068575872 0.1175408008 0.0000003292 - H -2.0781918396 1.9173046467 -0.0000801886 - H -2.1146797818 -0.9807206185 1.6781229763 - H -2.1146730378 -0.9808515259 -1.6780505502 - H 1.9552930945 -1.5774308621 -0.0000013189 -} - -basis=cc-pvdz -{rhf;maxit,200} -{ccsd(t);maxit,200} diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/138/input.dat b/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/138/input.dat deleted file mode 100644 index 9982c324..00000000 --- a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/138/input.dat +++ /dev/null @@ -1,20 +0,0 @@ -*** Optimization of min3 -memory,1000,m -gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 -geomtyp=xyz - - bohr - geometry = { - 6 - arbitrary comment - C -1.3741779223 -0.0242329676 0.0000003082 - O 1.3074573899 0.1211894747 0.0000003391 - H -2.0775902507 1.9144170063 -0.0000800731 - H -2.1098187743 -0.9821854246 1.6869021338 - H -2.1098118352 -0.9823171234 -1.6868298101 - H 1.9402172327 -1.5770030853 -0.0000013077 -} - -basis=cc-pvdz -{rhf;maxit,200} -{ccsd(t);maxit,200} diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/139/input.dat b/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/139/input.dat deleted file mode 100644 index 9a361f62..00000000 --- a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/139/input.dat +++ /dev/null @@ -1,20 +0,0 @@ -*** Optimization of min3 -memory,1000,m -gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 -geomtyp=xyz - - bohr - geometry = { - 6 - arbitrary comment - C -1.3759698113 -0.0243210192 0.0000003918 - O 1.3045737781 0.1202123445 0.0000002609 - H -2.0781542698 1.9048097765 -0.0000797469 - H -2.1081560495 -0.9763611447 1.6770458119 - H -2.1081489288 -0.9764919258 -1.6769738155 - H 1.9421311214 -1.5779801512 -0.0000013122 -} - -basis=cc-pvdz -{rhf;maxit,200} -{ccsd(t);maxit,200} diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/14/input.dat b/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/14/input.dat deleted file mode 100644 index b2b093cd..00000000 --- a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/14/input.dat +++ /dev/null @@ -1,20 +0,0 @@ -*** Optimization of min3 -memory,1000,m -gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 -geomtyp=xyz - - bohr - geometry = { - 6 - arbitrary comment - C -1.3742852336 -0.0267713329 -0.0015515018 - O 1.3059537478 0.1214740530 -0.0002106640 - H -2.0779717392 1.9098575392 -0.0045160183 - H -2.1096398892 -0.9828400089 1.6851832011 - H -2.1089095260 -0.9742639113 -1.6791048893 - H 1.9411284802 -1.5775884591 0.0001914622 -} - -basis=cc-pvdz -{rhf;maxit,200} -{ccsd(t);maxit,200} diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/140/input.dat b/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/140/input.dat deleted file mode 100644 index 4bb96a27..00000000 --- a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/140/input.dat +++ /dev/null @@ -1,20 +0,0 @@ -*** Optimization of min3 -memory,1000,m -gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 -geomtyp=xyz - - bohr - geometry = { - 6 - arbitrary comment - C -1.3741749591 -0.0242348632 0.0008259099 - O 1.3074592745 0.1211883553 -0.0015513246 - H -2.0775927397 1.9144130263 0.0008519479 - H -2.1164918225 -0.9808741998 1.6889832417 - H -2.1031411750 -0.9836218882 -1.6847271062 - H 1.9402172619 -1.5770025505 -0.0043910787 -} - -basis=cc-pvdz -{rhf;maxit,200} -{ccsd(t);maxit,200} diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/141/input.dat b/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/141/input.dat deleted file mode 100644 index c10c5c1f..00000000 --- a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/141/input.dat +++ /dev/null @@ -1,20 +0,0 @@ -*** Optimization of min3 -memory,1000,m -gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 -geomtyp=xyz - - bohr - geometry = { - 6 - arbitrary comment - C -1.3759668410 -0.0243229323 -0.0008215230 - O 1.3045756465 0.1202112292 0.0015416110 - H -2.0781572695 1.9048057915 -0.0009990612 - H -2.1015087158 -0.9776552712 1.6749460883 - H -2.1147981401 -0.9751913793 -1.6790523284 - H 1.9421311600 -1.5779795579 0.0043768033 -} - -basis=cc-pvdz -{rhf;maxit,200} -{ccsd(t);maxit,200} diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/142/input.dat b/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/142/input.dat deleted file mode 100644 index e6f5a342..00000000 --- a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/142/input.dat +++ /dev/null @@ -1,20 +0,0 @@ -*** Optimization of min3 -memory,1000,m -gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 -geomtyp=xyz - - bohr - geometry = { - 6 - arbitrary comment - C -1.3747296041 -0.0233735260 0.0000003166 - O 1.3095304627 0.1206391212 0.0000003960 - H -2.0858376933 1.9161781451 -0.0000800973 - H -2.1072147584 -0.9805308789 1.6878712600 - H -2.1072075508 -0.9806626446 -1.6877990271 - H 1.9417349839 -1.5823823368 -0.0000012581 -} - -basis=cc-pvdz -{rhf;maxit,200} -{ccsd(t);maxit,200} diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/143/input.dat b/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/143/input.dat deleted file mode 100644 index 71474f50..00000000 --- a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/143/input.dat +++ /dev/null @@ -1,20 +0,0 @@ -*** Optimization of min3 -memory,1000,m -gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 -geomtyp=xyz - - bohr - geometry = { - 6 - arbitrary comment - C -1.3754110231 -0.0251752695 0.0000003832 - O 1.3025080512 0.1207558506 0.0000002040 - H -2.0699344554 1.9030240482 -0.0000797214 - H -2.1107438126 -0.9779984878 1.6760795804 - H -2.1107369578 -0.9781292026 -1.6760074941 - H 1.9405940376 -1.5726090588 -0.0000013620 -} - -basis=cc-pvdz -{rhf;maxit,200} -{ccsd(t);maxit,200} diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/144/input.dat b/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/144/input.dat deleted file mode 100644 index 64ca45e1..00000000 --- a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/144/input.dat +++ /dev/null @@ -1,20 +0,0 @@ -*** Optimization of min3 -memory,1000,m -gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 -geomtyp=xyz - - bohr - geometry = { - 6 - arbitrary comment - C -1.3707004162 -0.0240609001 0.0000002949 - O 1.3055781747 0.1239358864 0.0000003498 - H -2.0776874969 1.9127499409 -0.0000800479 - H -2.1035500241 -0.9828008970 1.6868700770 - H -2.1035428354 -0.9829325800 -1.6867977838 - H 1.9261784379 -1.5770235701 -0.0000012999 -} - -basis=cc-pvdz -{rhf;maxit,200} -{ccsd(t);maxit,200} diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/146/input.dat b/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/146/input.dat deleted file mode 100644 index 41f4c94b..00000000 --- a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/146/input.dat +++ /dev/null @@ -1,20 +0,0 @@ -*** Optimization of min3 -memory,1000,m -gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 -geomtyp=xyz - - bohr - geometry = { - 6 - arbitrary comment - C -1.3750701477 -0.0242787557 0.0008241078 - O 1.3060182495 0.1207001631 -0.0015462073 - H -2.0778764320 1.9096089409 0.0008457631 - H -2.1156488818 -0.9779667887 1.6840536235 - H -2.1023216596 -0.9807033771 -1.6798004171 - H 1.9411747116 -1.5774923026 -0.0043852800 -} - -basis=cc-pvdz -{rhf;maxit,200} -{ccsd(t);maxit,200} diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/147/input.dat b/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/147/input.dat deleted file mode 100644 index 4f535bab..00000000 --- a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/147/input.dat +++ /dev/null @@ -1,20 +0,0 @@ -*** Optimization of min3 -memory,1000,m -gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 -geomtyp=xyz - - bohr - geometry = { - 6 - arbitrary comment - C -1.3750701388 -0.0242787731 -0.0008234076 - O 1.3060182234 0.1207001624 0.0015468073 - H -2.0778769575 1.9096089336 -0.0010055830 - H -2.1023284105 -0.9805721521 1.6798727534 - H -2.1156415729 -0.9780980416 -1.6839816402 - H 1.9411746963 -1.5774922492 0.0043826601 -} - -basis=cc-pvdz -{rhf;maxit,200} -{ccsd(t);maxit,200} diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/148/input.dat b/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/148/input.dat deleted file mode 100644 index 92b347cf..00000000 --- a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/148/input.dat +++ /dev/null @@ -1,20 +0,0 @@ -*** Optimization of min3 -memory,1000,m -gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 -geomtyp=xyz - - bohr - geometry = { - 6 - arbitrary comment - C -1.3756223063 -0.0234194403 0.0008223233 - O 1.3080904091 0.1201533883 -0.0015456296 - H -2.0861129714 1.9113702736 0.0008412430 - H -2.1130565989 -0.9763194318 1.6850226659 - H -2.0997216566 -0.9790488161 -1.6807606077 - H 1.9426989641 -1.5828680937 -0.0043884049 -} - -basis=cc-pvdz -{rhf;maxit,200} -{ccsd(t);maxit,200} diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/150/input.dat b/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/150/input.dat deleted file mode 100644 index f8945ef4..00000000 --- a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/150/input.dat +++ /dev/null @@ -1,20 +0,0 @@ -*** Optimization of min3 -memory,1000,m -gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 -geomtyp=xyz - - bohr - geometry = { - 6 - arbitrary comment - C -1.3715923533 -0.0241070962 0.0008201833 - O 1.3041392372 0.1234556836 -0.0015501983 - H -2.0779704612 1.9079403536 0.0008405054 - H -2.1093811362 -0.9785910769 1.6840236447 - H -2.0960595339 -0.9813114039 -1.6797638337 - H 1.9271400875 -1.5775185802 -0.0043787114 -} - -basis=cc-pvdz -{rhf;maxit,200} -{ccsd(t);maxit,200} diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/151/input.dat b/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/151/input.dat deleted file mode 100644 index 516160f6..00000000 --- a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/151/input.dat +++ /dev/null @@ -1,20 +0,0 @@ -*** Optimization of min3 -memory,1000,m -gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 -geomtyp=xyz - - bohr - geometry = { - 6 - arbitrary comment - C -1.3785449617 -0.0244584256 -0.0008272974 - O 1.3078985698 0.1179096058 0.0015428526 - H -2.0777644191 1.9112669330 -0.0010109352 - H -2.1085930106 -0.9799612598 1.6799083887 - H -2.1219120756 -0.9774709356 -1.6840104920 - H 1.9551917372 -1.5774180377 0.0043890732 -} - -basis=cc-pvdz -{rhf;maxit,200} -{ccsd(t);maxit,200} diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/152/input.dat b/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/152/input.dat deleted file mode 100644 index 65c8dd3a..00000000 --- a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/152/input.dat +++ /dev/null @@ -1,20 +0,0 @@ -*** Optimization of min3 -memory,1000,m -gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 -geomtyp=xyz - - bohr - geometry = { - 6 - arbitrary comment - C -1.3756252738 -0.0234175518 0.0000003615 - O 1.3080885123 0.1201544954 0.0000003559 - H -2.0861105200 1.9113742947 -0.0000799355 - H -2.1063915501 -0.9776217029 1.6829384720 - H -2.1063842526 -0.9777530083 -1.6828664038 - H 1.9426989242 -1.5828686470 -0.0000012601 -} - -basis=cc-pvdz -{rhf;maxit,200} -{ccsd(t);maxit,200} diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/153/input.dat b/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/153/input.dat deleted file mode 100644 index ea3bf496..00000000 --- a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/153/input.dat +++ /dev/null @@ -1,20 +0,0 @@ -*** Optimization of min3 -memory,1000,m -gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 -geomtyp=xyz - - bohr - geometry = { - 6 - arbitrary comment - C -1.3745148226 -0.0251312488 0.0000003412 - O 1.3039496913 0.1212483893 0.0000002432 - H -2.0696431710 1.9078274902 -0.0000798847 - H -2.1115833564 -0.9809136505 1.6810031027 - H -2.1115765935 -0.9810448235 -1.6809308526 - H 1.9396440921 -1.5721182767 -0.0000013597 -} - -basis=cc-pvdz -{rhf;maxit,200} -{ccsd(t);maxit,200} diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/154/input.dat b/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/154/input.dat deleted file mode 100644 index 645d8404..00000000 --- a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/154/input.dat +++ /dev/null @@ -1,20 +0,0 @@ -*** Optimization of min3 -memory,1000,m -gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 -geomtyp=xyz - - bohr - geometry = { - 6 - arbitrary comment - C -1.3721418579 -0.0232482936 0.0000003451 - O 1.3062164513 0.1229136306 0.0000003675 - H -2.0861990567 1.9096889789 -0.0000799092 - H -2.1001237570 -0.9782342090 1.6829029042 - H -2.1001162108 -0.9783654980 -1.6828308653 - H 1.9286402711 -1.5828867289 -0.0000012523 -} - -basis=cc-pvdz -{rhf;maxit,200} -{ccsd(t);maxit,200} diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/155/input.dat b/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/155/input.dat deleted file mode 100644 index 269f959c..00000000 --- a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/155/input.dat +++ /dev/null @@ -1,20 +0,0 @@ -*** Optimization of min3 -memory,1000,m -gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 -geomtyp=xyz - - bohr - geometry = { - 6 - arbitrary comment - C -1.3779840173 -0.0253132875 0.0000003547 - O 1.3058370010 0.1184615293 0.0000002327 - H -2.0695253159 1.9094687632 -0.0000799098 - H -2.1178477601 -0.9802909321 1.6810331145 - H -2.1178412466 -0.9804221200 -1.6809608339 - H 1.9536371789 -1.5720360729 -0.0000013682 -} - -basis=cc-pvdz -{rhf;maxit,200} -{ccsd(t);maxit,200} diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/156/input.dat b/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/156/input.dat deleted file mode 100644 index 482e2934..00000000 --- a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/156/input.dat +++ /dev/null @@ -1,20 +0,0 @@ -*** Optimization of min3 -memory,1000,m -gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 -geomtyp=xyz - - bohr - geometry = { - 6 - arbitrary comment - C -1.3715953204 -0.0241052033 0.0000003367 - O 1.3041373459 0.1234567956 0.0000003105 - H -2.0779679824 1.9079443425 -0.0000798848 - H -2.1027227621 -0.9798888573 1.6819405784 - H -2.1027154833 -0.9800200809 -1.6818684489 - H 1.9271400423 -1.5775191165 -0.0000013018 -} - -basis=cc-pvdz -{rhf;maxit,200} -{ccsd(t);maxit,200} diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/157/input.dat b/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/157/input.dat deleted file mode 100644 index 4cbeae60..00000000 --- a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/157/input.dat +++ /dev/null @@ -1,20 +0,0 @@ -*** Optimization of min3 -memory,1000,m -gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 -geomtyp=xyz - - bohr - geometry = { - 6 - arbitrary comment - C -1.3785479283 -0.0244565092 0.0000003633 - O 1.3078967080 0.1179107285 0.0000002894 - H -2.0777614082 1.9112709093 -0.0000799351 - H -2.1152550133 -0.9786536814 1.6820061643 - H -2.1152482329 -0.9787849371 -1.6819339737 - H 1.9551917147 -1.5774186300 -0.0000013182 -} - -basis=cc-pvdz -{rhf;maxit,200} -{ccsd(t);maxit,200} diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/16/input.dat b/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/16/input.dat deleted file mode 100644 index 03f83d4a..00000000 --- a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/16/input.dat +++ /dev/null @@ -1,20 +0,0 @@ -*** Optimization of min3 -memory,1000,m -gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 -geomtyp=xyz - - bohr - geometry = { - 6 - arbitrary comment - C -1.3745083567 -0.0252642163 0.0000004405 - O 1.3069894385 0.1218456362 0.0000002682 - H -2.0775217166 1.9038184422 -0.0000796606 - H -2.1098586496 -0.9764183029 1.6860642074 - H -2.1098516406 -0.9765499225 -1.6859923576 - H 1.9410267650 -1.5775637568 -0.0000013079 -} - -basis=cc-pvdz -{rhf;maxit,200} -{ccsd(t);maxit,200} diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/17/input.dat b/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/17/input.dat deleted file mode 100644 index a48af68b..00000000 --- a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/17/input.dat +++ /dev/null @@ -1,20 +0,0 @@ -*** Optimization of min3 -memory,1000,m -gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 -geomtyp=xyz - - bohr - geometry = { - 6 - arbitrary comment - C -1.3756430646 -0.0232929203 0.0000002599 - O 1.3050362809 0.1195562116 0.0000003318 - H -2.0782244121 1.9154047548 -0.0000801594 - H -2.1081076406 -0.9821239191 1.6778760267 - H -2.1081005897 -0.9822547787 -1.6778035571 - H 1.9413152661 -1.5774214683 -0.0000013119 -} - -basis=cc-pvdz -{rhf;maxit,200} -{ccsd(t);maxit,200} diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/18/input.dat b/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/18/input.dat deleted file mode 100644 index bf55880b..00000000 --- a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/18/input.dat +++ /dev/null @@ -1,20 +0,0 @@ -*** Optimization of min3 -memory,1000,m -gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 -geomtyp=xyz - - bohr - geometry = { - 6 - arbitrary comment - C -1.3733872709 -0.0267338761 0.0000003759 - O 1.3073970405 0.1219626989 0.0000003422 - H -2.0776871561 1.9146568720 -0.0000800747 - H -2.1101150555 -0.9813946616 1.6871129954 - H -2.1101081724 -0.9815263905 -1.6870407465 - H 1.9401764544 -1.5770967627 -0.0000013023 -} - -basis=cc-pvdz -{rhf;maxit,200} -{ccsd(t);maxit,200} diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/19/input.dat b/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/19/input.dat deleted file mode 100644 index 12d9bb35..00000000 --- a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/19/input.dat +++ /dev/null @@ -1,20 +0,0 @@ -*** Optimization of min3 -memory,1000,m -gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 -geomtyp=xyz - - bohr - geometry = { - 6 - arbitrary comment - C -1.3767589768 -0.0218242379 0.0000003242 - O 1.3046303056 0.1194384776 0.0000002576 - H -2.0780584551 1.9045647297 -0.0000797449 - H -2.1078564001 -0.9771471086 1.6768354869 - H -2.1078492233 -0.9772778598 -1.6767634162 - H 1.9421685896 -1.5778861210 -0.0000013175 -} - -basis=cc-pvdz -{rhf;maxit,200} -{ccsd(t);maxit,200} diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/2/input.dat b/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/2/input.dat deleted file mode 100644 index dd7a3b08..00000000 --- a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/2/input.dat +++ /dev/null @@ -1,20 +0,0 @@ -*** Optimization of min3 -memory,1000,m -gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 -geomtyp=xyz - - bohr - geometry = { - 6 - arbitrary comment - C -1.3742835411 -0.0267737428 0.0000004176 - O 1.3059556727 0.1214742250 0.0000003033 - H -2.0779716553 1.9098569695 -0.0000799118 - H -2.1092818753 -0.9784852997 1.6821812552 - H -2.1092749014 -0.9786165694 -1.6821091696 - H 1.9411321404 -1.5775877026 -0.0000013045 -} - -basis=cc-pvdz -{rhf;maxit,200} -{ccsd(t);maxit,200} diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/20/input.dat b/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/20/input.dat deleted file mode 100644 index e0938581..00000000 --- a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/20/input.dat +++ /dev/null @@ -1,20 +0,0 @@ -*** Optimization of min3 -memory,1000,m -gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 -geomtyp=xyz - - bohr - geometry = { - 6 - arbitrary comment - C -1.3742805751 -0.0267756367 0.0008287331 - O 1.3059575656 0.1214731104 -0.0015480939 - H -2.0779741355 1.9098529919 0.0008478204 - H -2.1159431917 -0.9771770893 1.6842582530 - H -2.1026160060 -0.9799183318 -1.6800105917 - H 1.9411321827 -1.5775871644 -0.0043845309 -} - -basis=cc-pvdz -{rhf;maxit,200} -{ccsd(t);maxit,200} diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/21/input.dat b/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/21/input.dat deleted file mode 100644 index 40183b75..00000000 --- a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/21/input.dat +++ /dev/null @@ -1,20 +0,0 @@ -*** Optimization of min3 -memory,1000,m -gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 -geomtyp=xyz - - bohr - geometry = { - 6 - arbitrary comment - C -1.3758603815 -0.0217779723 -0.0008189256 - O 1.3060744225 0.1199260188 0.0015449372 - H -2.0777819309 1.9093680673 -0.0010035051 - H -2.1020268244 -0.9813591517 1.6796562015 - H -2.1153398755 -0.9788896867 -1.6837704837 - H 1.9412104298 -1.5773993953 0.0043833656 -} - -basis=cc-pvdz -{rhf;maxit,200} -{ccsd(t);maxit,200} diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/22/input.dat b/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/22/input.dat deleted file mode 100644 index 5150965b..00000000 --- a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/22/input.dat +++ /dev/null @@ -1,20 +0,0 @@ -*** Optimization of min3 -memory,1000,m -gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 -geomtyp=xyz - - bohr - geometry = { - 6 - arbitrary comment - C -1.3748334449 -0.0259150068 0.0000004260 - O 1.3080319082 0.1209284348 0.0000003602 - H -2.0862089384 1.9116170765 -0.0000799362 - H -2.1066892091 -0.9768340125 1.6831446488 - H -2.1066819682 -0.9769653484 -1.6830726539 - H 1.9426574924 -1.5829632635 -0.0000012548 -} - -basis=cc-pvdz -{rhf;maxit,200} -{ccsd(t);maxit,200} diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/23/input.dat b/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/23/input.dat deleted file mode 100644 index a98a9b5c..00000000 --- a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/23/input.dat +++ /dev/null @@ -1,20 +0,0 @@ -*** Optimization of min3 -memory,1000,m -gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 -geomtyp=xyz - - bohr - geometry = { - 6 - arbitrary comment - C -1.3753027622 -0.0226309845 0.0000002749 - O 1.3040100143 0.1204752333 0.0000002394 - H -2.0695489262 1.9075853197 -0.0000798833 - H -2.1112851097 -0.9817026713 1.6807880725 - H -2.1112782906 -0.9818338136 -1.6807157486 - H 1.9396809145 -1.5720252036 -0.0000013648 -} - -basis=cc-pvdz -{rhf;maxit,200} -{ccsd(t);maxit,200} diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/24/input.dat b/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/24/input.dat deleted file mode 100644 index 12c007ca..00000000 --- a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/24/input.dat +++ /dev/null @@ -1,20 +0,0 @@ -*** Optimization of min3 -memory,1000,m -gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 -geomtyp=xyz - - bohr - geometry = { - 6 - arbitrary comment - C -1.3708016246 -0.0266001816 0.0000004042 - O 1.3040773837 0.1242289623 0.0000003137 - H -2.0780677774 1.9081882405 -0.0000798865 - H -2.1030174370 -0.9791020981 1.6821482657 - H -2.1030102145 -0.9792333516 -1.6820762108 - H 1.9270955099 -1.5776136915 -0.0000012962 -} - -basis=cc-pvdz -{rhf;maxit,200} -{ccsd(t);maxit,200} diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/25/input.dat b/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/25/input.dat deleted file mode 100644 index 17b21e6d..00000000 --- a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/25/input.dat +++ /dev/null @@ -1,20 +0,0 @@ -*** Optimization of min3 -memory,1000,m -gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 -geomtyp=xyz - - bohr - geometry = { - 6 - arbitrary comment - C -1.3793340201 -0.0219537896 0.0000002955 - O 1.3079536206 0.1171358186 0.0000002861 - H -2.0776684794 1.9110299152 -0.0000799332 - H -2.1149537649 -0.9794436693 1.6817926525 - H -2.1149469285 -0.9795748950 -1.6817203877 - H 1.9552254123 -1.5773254999 -0.0000013233 -} - -basis=cc-pvdz -{rhf;maxit,200} -{ccsd(t);maxit,200} diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/26/input.dat b/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/26/input.dat deleted file mode 100644 index 479118e5..00000000 --- a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/26/input.dat +++ /dev/null @@ -1,20 +0,0 @@ -*** Optimization of min3 -memory,1000,m -gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 -geomtyp=xyz - - bohr - geometry = { - 6 - arbitrary comment - C -1.3777245362 -0.0250947783 -0.0000064016 - O 1.3063309343 0.1209683292 0.0000025560 - H -2.0770458682 1.9098929945 -0.0000776256 - H -2.1082216269 -0.9791239648 1.6822098587 - H -2.1082151270 -0.9792569658 -1.6821350088 - H 1.9411520641 -1.5775177349 -0.0000017886 -} - -basis=cc-pvdz -{rhf;maxit,200} -{ccsd(t);maxit,200} diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/27/input.dat b/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/27/input.dat deleted file mode 100644 index 66b99331..00000000 --- a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/27/input.dat +++ /dev/null @@ -1,20 +0,0 @@ -*** Optimization of min3 -memory,1000,m -gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 -geomtyp=xyz - - bohr - geometry = { - 6 - arbitrary comment - C -1.3724181776 -0.0234599560 0.0000070854 - O 1.3057048508 0.1204355070 -0.0000019364 - H -2.0787005966 1.9093241988 -0.0000821842 - H -2.1097590650 -0.9794179133 1.6817302426 - H -2.1097515613 -0.9795474087 -1.6816607956 - H 1.9412003897 -1.5774665478 -0.0000008217 -} - -basis=cc-pvdz -{rhf;maxit,200} -{ccsd(t);maxit,200} diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/28/input.dat b/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/28/input.dat deleted file mode 100644 index 1cd08483..00000000 --- a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/28/input.dat +++ /dev/null @@ -1,20 +0,0 @@ -*** Optimization of min3 -memory,1000,m -gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 -geomtyp=xyz - - bohr - geometry = { - 6 - arbitrary comment - C -1.3777192326 -0.0250947945 -0.0027323625 - O 1.3063262955 0.1209676284 0.0009094082 - H -2.0770446877 1.9098885719 0.0008512362 - H -2.1081200493 -0.9787675356 1.6827528861 - H -2.1083179617 -0.9796098068 -1.6815948645 - H 1.9411514758 -1.5775161835 -0.0001947135 -} - -basis=cc-pvdz -{rhf;maxit,200} -{ccsd(t);maxit,200} diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/29/input.dat b/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/29/input.dat deleted file mode 100644 index 1bd9b4d0..00000000 --- a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/29/input.dat +++ /dev/null @@ -1,20 +0,0 @@ -*** Optimization of min3 -memory,1000,m -gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 -geomtyp=xyz - - bohr - geometry = { - 6 - arbitrary comment - C -1.3724260760 -0.0234638602 0.0027262633 - O 1.3057017652 0.1204360773 -0.0009004696 - H -2.0786952836 1.9093211154 -0.0010074073 - H -2.1098446971 -0.9797670834 1.6811860671 - H -2.1096595612 -0.9791932602 -1.6822102746 - H 1.9411996927 -1.5774651090 0.0001974110 -} - -basis=cc-pvdz -{rhf;maxit,200} -{ccsd(t);maxit,200} diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/3/input.dat b/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/3/input.dat deleted file mode 100644 index a2aa8605..00000000 --- a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/3/input.dat +++ /dev/null @@ -1,20 +0,0 @@ -*** Optimization of min3 -memory,1000,m -gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 -geomtyp=xyz - - bohr - geometry = { - 6 - arbitrary comment - C -1.3758633498 -0.0217760457 0.0000002822 - O 1.3060725589 0.1199271380 0.0000002968 - H -2.0777789322 1.9093720637 -0.0000799082 - H -2.1086859573 -0.9800620362 1.6817600658 - H -2.1086788711 -0.9801932460 -1.6816878313 - H 1.9412103915 -1.5773999939 -0.0000013153 -} - -basis=cc-pvdz -{rhf;maxit,200} -{ccsd(t);maxit,200} diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/31/input.dat b/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/31/input.dat deleted file mode 100644 index 2066fb34..00000000 --- a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/31/input.dat +++ /dev/null @@ -1,20 +0,0 @@ -*** Optimization of min3 -memory,1000,m -gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 -geomtyp=xyz - - bohr - geometry = { - 6 - arbitrary comment - C -1.3724187708 -0.0234617111 -0.0011284862 - O 1.3057027315 0.1204274600 -0.0042815995 - H -2.0786944375 1.9093224001 0.0019455495 - H -2.1103753416 -0.9799826875 1.6817797624 - H -2.1091409170 -0.9789814847 -1.6816120118 - H 1.9412025754 -1.5774560968 0.0032883756 -} - -basis=cc-pvdz -{rhf;maxit,200} -{ccsd(t);maxit,200} diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/32/input.dat b/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/32/input.dat deleted file mode 100644 index 3a9461a9..00000000 --- a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/32/input.dat +++ /dev/null @@ -1,20 +0,0 @@ -*** Optimization of min3 -memory,1000,m -gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 -geomtyp=xyz - - bohr - geometry = { - 6 - arbitrary comment - C -1.3776790253 -0.0240279224 -0.0000062958 - O 1.3045977358 0.1255820088 0.0000025001 - H -2.0756966124 1.9095636671 -0.0000776708 - H -2.1085450750 -0.9799375643 1.6820915731 - H -2.1085385177 -0.9800705275 -1.6820166993 - H 1.9421373346 -1.5812417816 -0.0000018173 -} - -basis=cc-pvdz -{rhf;maxit,200} -{ccsd(t);maxit,200} diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/34/input.dat b/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/34/input.dat deleted file mode 100644 index fcc09db9..00000000 --- a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/34/input.dat +++ /dev/null @@ -1,20 +0,0 @@ -*** Optimization of min3 -memory,1000,m -gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 -geomtyp=xyz - - bohr - geometry = { - 6 - arbitrary comment - C -1.3783143483 -0.0250096981 -0.0000063957 - O 1.3128880253 0.1231560215 0.0000025507 - H -2.0775327626 1.9091642473 -0.0000776358 - H -2.1099608028 -0.9797639419 1.6807169082 - H -2.1099542793 -0.9798968115 -1.6806420196 - H 1.9391500077 -1.5777819373 -0.0000018179 -} - -basis=cc-pvdz -{rhf;maxit,200} -{ccsd(t);maxit,200} diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/36/input.dat b/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/36/input.dat deleted file mode 100644 index ef2f553b..00000000 --- a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/36/input.dat +++ /dev/null @@ -1,20 +0,0 @@ -*** Optimization of min3 -memory,1000,m -gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 -geomtyp=xyz - - bohr - geometry = { - 6 - arbitrary comment - C -1.3777262223 -0.0250923868 -0.0015578165 - O 1.3063290105 0.1209681626 -0.0002066138 - H -2.0770459343 1.9098935604 -0.0045162529 - H -2.1085693087 -0.9834813517 1.6852084292 - H -2.1078601264 -0.9749016241 -1.6791341456 - H 1.9411484213 -1.5775184803 0.0001979896 -} - -basis=cc-pvdz -{rhf;maxit,200} -{ccsd(t);maxit,200} diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/37/input.dat b/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/37/input.dat deleted file mode 100644 index 76d9bc48..00000000 --- a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/37/input.dat +++ /dev/null @@ -1,20 +0,0 @@ -*** Optimization of min3 -memory,1000,m -gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 -geomtyp=xyz - - bohr - geometry = { - 6 - arbitrary comment - C -1.3724198770 -0.0234575141 0.0015577929 - O 1.3057029902 0.1204353588 0.0002136549 - H -2.0787007521 1.9093253346 0.0043542331 - H -2.1093961172 -0.9750631034 1.6787264599 - H -2.1101071405 -0.9839048635 -1.6846612616 - H 1.9411967365 -1.5774673323 -0.0001992892 -} - -basis=cc-pvdz -{rhf;maxit,200} -{ccsd(t);maxit,200} diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/38/input.dat b/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/38/input.dat deleted file mode 100644 index f6bb630c..00000000 --- a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/38/input.dat +++ /dev/null @@ -1,20 +0,0 @@ -*** Optimization of min3 -memory,1000,m -gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 -geomtyp=xyz - - bohr - geometry = { - 6 - arbitrary comment - C -1.3779488357 -0.0235836296 -0.0000063749 - O 1.3073643671 0.1213371197 0.0000025302 - H -2.0766026442 1.9038570319 -0.0000773816 - H -2.1087946911 -0.9770563860 1.6860943504 - H -2.1087881646 -0.9771897347 -1.6860197373 - H 1.9410458086 -1.5774965214 -0.0000017968 -} - -basis=cc-pvdz -{rhf;maxit,200} -{ccsd(t);maxit,200} diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/39/input.dat b/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/39/input.dat deleted file mode 100644 index 0eb2c0e5..00000000 --- a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/39/input.dat +++ /dev/null @@ -1,20 +0,0 @@ -*** Optimization of min3 -memory,1000,m -gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 -geomtyp=xyz - - bohr - geometry = { - 6 - arbitrary comment - C -1.3721973851 -0.0249752296 0.0000070689 - O 1.3046682310 0.1200619727 -0.0000018803 - H -2.0791527405 1.9153594561 -0.0000824482 - H -2.1091770564 -0.9814792214 1.6778477461 - H -2.1091696102 -0.9816083654 -1.6777780687 - H 1.9413044013 -1.5774907324 -0.0000008277 -} - -basis=cc-pvdz -{rhf;maxit,200} -{ccsd(t);maxit,200} diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/4/input.dat b/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/4/input.dat deleted file mode 100644 index 17587ba4..00000000 --- a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/4/input.dat +++ /dev/null @@ -1,20 +0,0 @@ -*** Optimization of min3 -memory,1000,m -gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 -geomtyp=xyz - - bohr - geometry = { - 6 - arbitrary comment - C -1.3769366185 -0.0275933353 -0.0000063390 - O 1.3062672186 0.1217440547 0.0000025619 - H -2.0771353133 1.9101387819 -0.0000776127 - H -2.1085164134 -0.9783394886 1.6824181491 - H -2.1085099653 -0.9784725452 -1.6823433828 - H 1.9411069319 -1.5776095874 -0.0000017867 -} - -basis=cc-pvdz -{rhf;maxit,200} -{ccsd(t);maxit,200} diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/41/input.dat b/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/41/input.dat deleted file mode 100644 index 6ca8e779..00000000 --- a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/41/input.dat +++ /dev/null @@ -1,20 +0,0 @@ -*** Optimization of min3 -memory,1000,m -gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 -geomtyp=xyz - - bohr - geometry = { - 6 - arbitrary comment - C -1.3733184139 -0.0235051580 0.0000071168 - O 1.3042585196 0.1199468535 -0.0000019689 - H -2.0789776839 1.9045204817 -0.0000820097 - H -2.1089237486 -0.9765061557 1.6768053446 - H -2.1089161703 -0.9766352094 -1.6767360717 - H 1.9421533371 -1.5779529322 -0.0000008210 -} - -basis=cc-pvdz -{rhf;maxit,200} -{ccsd(t);maxit,200} diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/42/input.dat b/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/42/input.dat deleted file mode 100644 index e30ac689..00000000 --- a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/42/input.dat +++ /dev/null @@ -1,20 +0,0 @@ -*** Optimization of min3 -memory,1000,m -gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 -geomtyp=xyz - - bohr - geometry = { - 6 - arbitrary comment - C -1.3777215638 -0.0250966720 0.0008125270 - O 1.3063328438 0.1209672034 -0.0015447487 - H -2.0770483749 1.9098890039 0.0008458043 - H -2.1148830027 -0.9778218790 1.6842927485 - H -2.1015561872 -0.9805525735 -1.6800304957 - H 1.9411521248 -1.5775172028 -0.0043842453 -} - -basis=cc-pvdz -{rhf;maxit,200} -{ccsd(t);maxit,200} diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/43/input.dat b/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/43/input.dat deleted file mode 100644 index 8ed552c1..00000000 --- a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/43/input.dat +++ /dev/null @@ -1,20 +0,0 @@ -*** Optimization of min3 -memory,1000,m -gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 -geomtyp=xyz - - bohr - geometry = { - 6 - arbitrary comment - C -1.3724152103 -0.0234618727 -0.0008214794 - O 1.3057067170 0.1204343891 0.0015437876 - H -2.0787035945 1.9093202128 -0.0010101214 - H -2.1030999461 -0.9807212115 1.6796323021 - H -2.1164125507 -0.9782376869 -1.6837375613 - H 1.9412004246 -1.5774659507 0.0043846624 -} - -basis=cc-pvdz -{rhf;maxit,200} -{ccsd(t);maxit,200} diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/44/input.dat b/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/44/input.dat deleted file mode 100644 index ae6026b8..00000000 --- a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/44/input.dat +++ /dev/null @@ -1,20 +0,0 @@ -*** Optimization of min3 -memory,1000,m -gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 -geomtyp=xyz - - bohr - geometry = { - 6 - arbitrary comment - C -1.3782772531 -0.0242413186 -0.0000063910 - O 1.3084027827 0.1204208948 0.0000026231 - H -2.0852826805 1.9116616386 -0.0000776473 - H -2.1056261640 -0.9774737730 1.6831708946 - H -2.1056193911 -0.9776068569 -1.6830961391 - H 1.9426785460 -1.5828927049 -0.0000017503 -} - -basis=cc-pvdz -{rhf;maxit,200} -{ccsd(t);maxit,200} diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/44/output.dat b/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/44/output.dat deleted file mode 100644 index 3c57f747..00000000 --- a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/44/output.dat +++ /dev/null @@ -1,379 +0,0 @@ - - Primary working directories : /tmp/795519.44.gen4.q - Secondary working directories : /tmp/795519.44.gen4.q - Wavefunction directory : /home/vulcan/mel64643/wfu/ - Main file repository : /tmp/795519.44.gen4.q/ - - ARCHNAME : Linux/x86_64 - FC : /opt/intel/compilers_and_libraries_2016.1.150/linux/bin/intel64/ifort - FCVERSION : 16.0.1 - BLASLIB : -mkl - id : ccgc - - Nodes nprocs - n059 1 - ga_uses_ma=false, calling ma_init with nominal heap. - GA-space will be limited to 8.0 MW (determined by -G option) - - Using customized tuning parameters: mindgm=10; mindgv=16; mindgc=4; mindgr=1; noblas=0; mincuda=1000; minvec=7 - default implementation of scratch files=df - - ***,Optimization of min3 - memory,1000,m - gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 - geomtyp=xyz - - bohr - geometry = { - 6 - arbitrary comment - C -1.3782772531 -0.0242413186 -0.0000063910 - O 1.3084027827 0.1204208948 0.0000026231 - H -2.0852826805 1.9116616386 -0.0000776473 - H -2.1056261640 -0.9774737730 1.6831708946 - H -2.1056193911 -0.9776068569 -1.6830961391 - H 1.9426785460 -1.5828927049 -0.0000017503 - } - - basis=cc-pvdz - {rhf;maxit,200} - {ccsd(t);maxit,200} - - Variables initialized (661), CPU time= 0.00 sec - Commands initialized (458), CPU time= 0.00 sec, 486 directives. - Default parameters read. Elapsed time= 0.04 sec - - Checking input... - Passed -1 - - - *** PROGRAM SYSTEM MOLPRO *** - Copyright, University College Cardiff Consultants Limited, 2008 - - Version 2010.1 linked May 16 2016 07:17:05 - - - ********************************************************************************************************************************** - LABEL * Optimization of min3 - Linux-4.4.3/n059(x86_64) 64 bit mpp version DATE: 24-Oct-22 TIME: 15:41:36 - ********************************************************************************************************************************** - - SHA1: 9e8077add272b0f3cad6f7df79ec5211205f459d - ********************************************************************************************************************************** - - THRESHOLDS: - - ZERO = 1.00D-12 ONEINT = 1.00D-16 TWOINT = 1.00D-16 PREFAC = 1.00D-14 LOCALI = 1.00D-09 EORDER = 1.00D-04 - ENERGY = 1.00D-12 ETEST = 0.00D+00 EDENS = 0.00D+00 THRDEDEF= 1.00D-06 GRADIENT= 1.00D-02 STEP = 1.00D-03 - ORBITAL = 1.00D-10 CIVEC = 1.00D-05 COEFF = 1.00D-04 PRINTCI = 5.00D-02 PUNCHCI = 9.90D+01 OPTGRAD = 1.00D-06 - OPTENERG= 1.00D-06 OPTSTEP = 3.00D-04 THRGRAD = 1.00D-10 COMPRESS= 1.00D-13 VARMIN = 1.00D-07 VARMAX = 1.00D-03 - THRDOUB = 0.00D+00 THRDIV = 1.00D-05 THRRED = 1.00D-07 THRPSP = 1.00D+00 THRDC = 1.00D-10 THRCS = 1.00D-10 - THRNRM = 1.00D-08 THREQ = 0.00D+00 THRDE = 1.00D+00 THRREF = 1.00D-05 SPARFAC = 1.00D+00 THRDLP = 1.00D-07 - THRDIA = 1.00D-10 THRDLS = 1.00D-07 THRGPS = 0.00D+00 THRKEX = 0.00D+00 THRDIS = 2.00D-01 THRVAR = 1.00D-10 - THRLOC = 1.00D-06 THRGAP = 1.00D-06 THRLOCT = -1.00D+00 THRGAPT = -1.00D+00 THRORB = 1.00D-06 THRMLTP = 0.00D+00 - THRCPQCI= 1.00D-10 KEXTA = 0.00D+00 THRCOARS= 0.00D+00 SYMTOL = 1.00D-06 GRADTOL = 1.00D-06 THROVL = 1.00D-08 - THRORTH = 1.00D-08 GRID = 1.00D-06 GRIDMAX = 1.00D-03 DTMAX = 0.00D+00 - - SETTING GEOMTYP = XYZ - ZUNIT=BOHR - - - Variable memory set to 1000000000 words, buffer space 230000 words - - SETTING BASIS = CC-PVDZ - - - Recomputing integrals since basis changed - - - Using spherical harmonics - - Library entry C S cc-pVDZ selected for orbital group 1 - Library entry C P cc-pVDZ selected for orbital group 1 - Library entry C D cc-pVDZ selected for orbital group 1 - Library entry O S cc-pVDZ selected for orbital group 2 - Library entry O P cc-pVDZ selected for orbital group 2 - Library entry O D cc-pVDZ selected for orbital group 2 - Library entry H S cc-pVDZ selected for orbital group 3 - Library entry H P cc-pVDZ selected for orbital group 3 - -1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 - - Geometry written to block 1 of record 700 - - - Point group C1 - - - - ATOMIC COORDINATES - - NR ATOM CHARGE X Y Z - - 1 C 6.00 -1.378277253 -0.024241319 -0.000006391 - 2 O 8.00 1.308402783 0.120420895 0.000002623 - 3 H 1.00 -2.085282681 1.911661639 -0.000077647 - 4 H 1.00 -2.105626164 -0.977473773 1.683170895 - 5 H 1.00 -2.105619391 -0.977606857 -1.683096139 - 6 H 1.00 1.942678546 -1.582892705 -0.000001750 - - Bond lengths in Bohr (Angstrom) - - 1-2 2.690571830 1-3 2.060965050 1-4 2.066585185 1-5 2.066572896 2-6 1.817576123 - ( 1.423789291) ( 1.090615733) ( 1.093589780) ( 1.093583277) ( 0.961819860) - - Bond angles - - 1-2-6 107.34213080 2-1-3 106.98047956 2-1-4 112.10130258 2-1-5 112.10179015 - - 3-1-4 108.21361608 3-1-5 108.21404765 4-1-5 109.06681619 - - NUCLEAR CHARGE: 18 - NUMBER OF PRIMITIVE AOS: 82 - NUMBER OF SYMMETRY AOS: 80 - NUMBER OF CONTRACTIONS: 48 ( 48A ) - NUMBER OF CORE ORBITALS: 2 ( 2A ) - NUMBER OF VALENCE ORBITALS: 12 ( 12A ) - - - NUCLEAR REPULSION ENERGY 40.25318301 - - - Eigenvalues of metric - - 1 0.967E-02 0.177E-01 0.369E-01 0.373E-01 0.384E-01 0.473E-01 0.477E-01 0.520E-01 - - - Contracted 2-electron integrals neglected if value below 1.0D-16 - AO integral compression algorithm 1 Integral accuracy 1.0D-16 - - 6.554 MB (compressed) written to integral file ( 95.5%) - - Node minimum: 6.554 MB, node maximum: 6.554 MB - - - NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 692076. BUFFER LENGTH: 32768 - NUMBER OF SEGMENTS: 1 SEGMENT LENGTH: 692076 RECORD LENGTH: 524288 - - Memory used in sort: 1.25 MW - - SORT1 READ 832256. AND WROTE 682150. INTEGRALS IN 2 RECORDS. CPU TIME: 0.01 SEC, REAL TIME: 0.01 SEC - SORT2 READ 682150. AND WROTE 692076. INTEGRALS IN 25 RECORDS. CPU TIME: 0.02 SEC, REAL TIME: 0.02 SEC - - FILE SIZES: FILE 1: 8.0 MBYTE, FILE 4: 8.4 MBYTE, TOTAL: 16.4 MBYTE - - OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 - - - ********************************************************************************************************************************** - DATASETS * FILE NREC LENGTH (MB) RECORD NAMES - 1 19 8.05 500 610 700 900 950 970 1000 129 960 1100 - VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S - 1400 1410 1200 1210 1080 1600 1650 1300 1700 - T V H0 H01 AOSYM SMH MOLCAS ERIS OPER - - PROGRAMS * TOTAL INT - CPU TIMES * 0.23 0.19 - REAL TIME * 0.40 SEC - DISK USED * 23.62 MB - GA USED * 0.00 MB (max) 0.00 MB (current) - ********************************************************************************************************************************** - -1PROGRAM * RHF-SCF (CLOSED SHELL) Authors: W. Meyer, H.-J. Werner - - - NUMBER OF ELECTRONS: 9+ 9- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet - CONVERGENCE THRESHOLDS: 1.00E-10 (Density) 1.00E-13 (Energy) - MAX. NUMBER OF ITERATIONS: 200 - INTERPOLATION TYPE: DIIS - INTERPOLATION STEPS: 2 (START) 1 (STEP) - LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) - - - - Orbital guess generated from atomic densities. Full valence occupancy: 14 - - Molecular orbital dump at record 2100.2 - - ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS - 1 0.000D+00 0.000D+00 -115.01399819 164.294047 -0.50033 -0.90232 -0.00001 0 - 2 0.000D+00 0.110D-01 -115.04238320 162.072820 -0.32092 -0.53676 -0.00001 1 - 3 0.205D-01 0.532D-02 -115.04846173 163.099552 -0.40525 -0.61233 -0.00001 2 - 4 0.641D-02 0.112D-02 -115.04892719 162.943548 -0.39519 -0.60123 -0.00001 3 - 5 0.204D-02 0.203D-03 -115.04894843 162.949919 -0.39808 -0.59694 -0.00001 4 - 6 0.435D-03 0.357D-04 -115.04894924 162.950072 -0.39841 -0.59674 -0.00001 5 - 7 0.936D-04 0.745D-05 -115.04894928 162.948876 -0.39855 -0.59657 -0.00001 6 - 8 0.152D-04 0.240D-05 -115.04894928 162.949263 -0.39859 -0.59655 -0.00001 7 - 9 0.511D-05 0.496D-06 -115.04894928 162.949221 -0.39860 -0.59655 -0.00001 6 - 10 0.143D-05 0.893D-07 -115.04894928 162.949220 -0.39860 -0.59655 -0.00001 6 - 11 0.239D-06 0.333D-07 -115.04894928 162.949226 -0.39861 -0.59655 -0.00001 6 - 12 0.603D-07 0.140D-07 -115.04894928 162.949224 -0.39861 -0.59655 -0.00001 7 - 13 0.262D-07 0.310D-08 -115.04894928 162.949224 -0.39861 -0.59655 -0.00001 7 - 14 0.776D-08 0.659D-09 -115.04894928 162.949224 -0.39861 -0.59655 -0.00001 7 - 15 0.168D-08 0.153D-09 -115.04894928 162.949224 -0.39861 -0.59655 -0.00001 7 - 16 0.342D-09 0.461D-10 -115.04894928 162.949224 -0.39861 -0.59655 -0.00001 7 - 17 0.893D-10 0.166D-10 -115.04894928 162.949224 -0.39861 -0.59655 -0.00001 7 - 18 0.426D-10 0.300D-11 -115.04894928 162.949224 -0.39861 -0.59655 -0.00001 7 - 19 0.702D-11 0.669D-12 -115.04894928 162.949224 -0.39861 -0.59655 -0.00001 7 - 20 0.171D-11 0.289D-12 -115.04894928 162.949224 -0.39861 -0.59655 -0.00001 7 - 21 0.522D-12 0.744D-13 -115.04894928 162.949224 -0.39861 -0.59655 -0.00001 7 - 22 0.173D-12 0.166D-13 -115.04894928 162.949224 -0.39861 -0.59655 -0.00001 0 - - Final occupancy: 9 - - !RHF STATE 1.1 Energy -115.048949279481 - Nuclear energy 40.25318301 - One-electron energy -236.77674434 - Two-electron energy 81.47461205 - Virial quotient -1.00100605 - !RHF STATE 1.1 Dipole moment -0.39860550 -0.59654714 -0.00000759 - Dipole moment /Debye -1.01308776 -1.51617228 -0.00001930 - - Orbital energies: - - 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 - -20.549968 -11.274890 -1.348219 -0.921137 -0.681414 -0.613899 -0.583967 -0.496841 -0.443425 0.184420 - - 11.1 - 0.224127 - - - ********************************************************************************************************************************** - DATASETS * FILE NREC LENGTH (MB) RECORD NAMES - 1 19 8.05 500 610 700 900 950 970 1000 129 960 1100 - VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S - 1400 1410 1200 1210 1080 1600 1650 1300 1700 - T V H0 H01 AOSYM SMH MOLCAS ERIS OPER - - 2 3 0.39 700 1000 2100 - GEOM BASIS RHF - - PROGRAMS * TOTAL RHF INT - CPU TIMES * 0.34 0.11 0.19 - REAL TIME * 0.54 SEC - DISK USED * 23.62 MB - GA USED * 0.00 MB (max) 0.00 MB (current) - ********************************************************************************************************************************** - - -1PROGRAM * CCSD (Closed-shell coupled cluster) Authors: C. Hampel, H.-J. Werner, 1991, M. Deegan, P.J. Knowles, 1992 - - - Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-12 - - CCSD(T) terms to be evaluated (factor= 1.000) - - - Number of core orbitals: 2 ( 2 ) - Number of closed-shell orbitals: 7 ( 7 ) - Number of external orbitals: 39 ( 39 ) - - Molecular orbitals read from record 2100.2 Type=RHF/CANONICAL (state 1.1) - - Number of N-1 electron functions: 7 - Number of N-2 electron functions: 28 - Number of singly external CSFs: 273 - Number of doubly external CSFs: 37401 - Total number of CSFs: 37675 - - Length of J-op integral file: 0.00 MB - Length of K-op integral file: 0.19 MB - Length of 3-ext integral record: 0.00 MB - - Memory could be reduced to 0.96 Mwords without degradation in triples - - Integral transformation finished. Total CPU: 0.02 sec, npass= 1 Memory used: 0.66 MW - - Reference energy: -115.04894928 - - MP2 singlet pair energy: -0.21876946 - MP2 triplet pair energy: -0.11985985 - MP2 correlation energy: -0.33862931 - MP2 total energy: -115.38757859 - - SCS-MP2 correlation energy: -0.33710282 (PS= 1.200000 PT= 0.333333) - SCS-MP2 total energy: -115.38605210 - - ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME - 1 1.10747118 -0.36142301 -115.41037229 -0.02279370 -0.01409150 0.92D-03 0.17D-02 1 1 0.06 - 2 1.11602498 -0.36337449 -115.41232376 -0.00195148 -0.00926963 0.20D-04 0.16D-03 2 2 0.09 - 3 1.11792122 -0.36350280 -115.41245208 -0.00012832 -0.00121244 0.95D-05 0.87D-05 3 3 0.13 - 4 1.11844089 -0.36350158 -115.41245086 0.00000122 -0.00025658 0.34D-06 0.68D-06 4 4 0.17 - 5 1.11854019 -0.36350201 -115.41245128 -0.00000042 -0.00003642 0.10D-06 0.50D-07 5 5 0.21 - 6 1.11855957 -0.36350063 -115.41244991 0.00000138 -0.00000440 0.16D-07 0.42D-08 6 6 0.25 - 7 1.11856443 -0.36350021 -115.41244949 0.00000042 -0.00000036 0.21D-08 0.74D-09 6 1 0.28 - 8 1.11856573 -0.36350031 -115.41244959 -0.00000010 0.00000076 0.26D-09 0.75D-10 6 3 0.32 - 9 1.11856681 -0.36350018 -115.41244946 0.00000013 -0.00000039 0.13D-10 0.11D-10 6 2 0.36 - 10 1.11856686 -0.36350018 -115.41244946 0.00000000 0.00000000 0.14D-11 0.13D-11 6 4 0.40 - 11 1.11856682 -0.36350018 -115.41244946 0.00000000 0.00000003 0.34D-12 0.87D-13 6 5 0.44 - 12 1.11856677 -0.36350019 -115.41244947 -0.00000000 0.00000003 0.33D-13 0.13D-13 6 6 0.48 - 13 1.11856675 -0.36350019 -115.41244947 -0.00000000 0.00000001 0.39D-14 0.16D-14 6 3 0.52 - 14 1.11856675 -0.36350019 -115.41244947 -0.00000000 0.00000000 0.29D-15 0.14D-15 6 1 0.56 - 15 1.11856675 -0.36350019 -115.41244947 0.00000000 -0.00000000 0.37D-16 0.32D-16 6 2 0.59 - 16 1.11856675 -0.36350019 -115.41244947 0.00000000 -0.00000000 0.32D-17 0.17D-17 6 5 0.63 - 17 1.11856675 -0.36350019 -115.41244947 -0.00000000 0.00000000 0.13D-18 0.13D-18 6 4 0.67 - 18 1.11856675 -0.36350019 -115.41244947 0.00000000 -0.00000000 0.27D-19 0.12D-19 6 3 0.71 - 19 1.11856675 -0.36350019 -115.41244947 0.00000000 -0.00000000 0.26D-20 0.11D-20 6 6 0.75 - 20 1.11856675 -0.36350019 -115.41244947 0.00000000 -0.00000000 0.42D-21 0.17D-21 6 1 0.79 - - Norm of t1 vector: 0.04178197 S-energy: -0.00000000 T1 diagnostic: 0.00789605 - D1 diagnostic: 0.01769269 - - - Total CPU time for triples: 0.20 sec - - - RESULTS - ======= - - Reference energy -115.048949279481 - CCSD singlet pair energy -0.254768150993 - CCSD triplet pair energy -0.108732036418 - CCSD correlation energy -0.363500187411 - - Triples (T) contribution -0.007754411236 - Total correlation energy -0.371254598647 - - CCSD total energy -115.412449466892 - CCSD[T] energy -115.420495061337 - CCSD-T energy -115.420053198872 - !CCSD(T) total energy -115.420203878128 - - Timing summary (sec): - - STEP CPU(USER) SYS CPU(TOT) WALL - Transformation 0.02 0.01 0.03 0.03 - CCSD iterations 0.77 0.05 0.82 0.84 - Triples 0.20 0.00 0.20 0.21 - - Program statistics: - - Available memory in ccsd: 999999704 - Min. memory needed in ccsd: 136801 - Max. memory used in ccsd: 163198 - Max. memory used in cckext: 182024 (20 integral passes) - - - - ********************************************************************************************************************************** - DATASETS * FILE NREC LENGTH (MB) RECORD NAMES - 1 20 10.59 500 610 700 900 950 970 1000 129 960 1100 - VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S - 1400 1410 1200 1210 1080 1600 1650 1300 1700 1380 - T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP - - 2 3 0.39 700 1000 2100 - GEOM BASIS RHF - - PROGRAMS * TOTAL CCSD(T) RHF INT - CPU TIMES * 1.34 1.00 0.11 0.19 - REAL TIME * 1.64 SEC - DISK USED * 25.05 MB - GA USED * 0.00 MB (max) 0.00 MB (current) - ********************************************************************************************************************************** - - CCSD(T) RHF-SCF - -115.42020388 -115.04894928 - ********************************************************************************************************************************** - Variable memory released diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/45/input.dat b/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/45/input.dat deleted file mode 100644 index ceab305e..00000000 --- a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/45/input.dat +++ /dev/null @@ -1,20 +0,0 @@ -*** Optimization of min3 -memory,1000,m -gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 -geomtyp=xyz - - bohr - geometry = { - 6 - arbitrary comment - C -1.3718604574 -0.0243201785 0.0000070759 - O 1.3036378659 0.1209819665 -0.0000019822 - H -2.0704700533 1.9075460930 -0.0000821636 - H -2.1123553815 -0.9810597110 1.6807559198 - H -2.1123481485 -0.9811891410 -1.6806863808 - H 1.9396720148 -1.5720911490 -0.0000008790 -} - -basis=cc-pvdz -{rhf;maxit,200} -{ccsd(t);maxit,200} diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/45/output.dat b/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/45/output.dat deleted file mode 100644 index 2ee7774e..00000000 --- a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/45/output.dat +++ /dev/null @@ -1,380 +0,0 @@ - - Primary working directories : /tmp/795519.45.gen4.q - Secondary working directories : /tmp/795519.45.gen4.q - Wavefunction directory : /home/vulcan/mel64643/wfu/ - Main file repository : /tmp/795519.45.gen4.q/ - - ARCHNAME : Linux/x86_64 - FC : /opt/intel/compilers_and_libraries_2016.1.150/linux/bin/intel64/ifort - FCVERSION : 16.0.1 - BLASLIB : -mkl - id : ccgc - - Nodes nprocs - n049 1 - ga_uses_ma=false, calling ma_init with nominal heap. - GA-space will be limited to 8.0 MW (determined by -G option) - - Using customized tuning parameters: mindgm=10; mindgv=16; mindgc=4; mindgr=1; noblas=0; mincuda=1000; minvec=7 - default implementation of scratch files=df - - ***,Optimization of min3 - memory,1000,m - gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 - geomtyp=xyz - - bohr - geometry = { - 6 - arbitrary comment - C -1.3718604574 -0.0243201785 0.0000070759 - O 1.3036378659 0.1209819665 -0.0000019822 - H -2.0704700533 1.9075460930 -0.0000821636 - H -2.1123553815 -0.9810597110 1.6807559198 - H -2.1123481485 -0.9811891410 -1.6806863808 - H 1.9396720148 -1.5720911490 -0.0000008790 - } - - basis=cc-pvdz - {rhf;maxit,200} - {ccsd(t);maxit,200} - - Variables initialized (661), CPU time= 0.00 sec - Commands initialized (458), CPU time= 0.01 sec, 486 directives. - Default parameters read. Elapsed time= 0.05 sec - - Checking input... - Passed -1 - - - *** PROGRAM SYSTEM MOLPRO *** - Copyright, University College Cardiff Consultants Limited, 2008 - - Version 2010.1 linked May 16 2016 07:17:05 - - - ********************************************************************************************************************************** - LABEL * Optimization of min3 - Linux-4.4.3/n049(x86_64) 64 bit mpp version DATE: 24-Oct-22 TIME: 15:41:36 - ********************************************************************************************************************************** - - SHA1: 9e8077add272b0f3cad6f7df79ec5211205f459d - ********************************************************************************************************************************** - - THRESHOLDS: - - ZERO = 1.00D-12 ONEINT = 1.00D-16 TWOINT = 1.00D-16 PREFAC = 1.00D-14 LOCALI = 1.00D-09 EORDER = 1.00D-04 - ENERGY = 1.00D-12 ETEST = 0.00D+00 EDENS = 0.00D+00 THRDEDEF= 1.00D-06 GRADIENT= 1.00D-02 STEP = 1.00D-03 - ORBITAL = 1.00D-10 CIVEC = 1.00D-05 COEFF = 1.00D-04 PRINTCI = 5.00D-02 PUNCHCI = 9.90D+01 OPTGRAD = 1.00D-06 - OPTENERG= 1.00D-06 OPTSTEP = 3.00D-04 THRGRAD = 1.00D-10 COMPRESS= 1.00D-13 VARMIN = 1.00D-07 VARMAX = 1.00D-03 - THRDOUB = 0.00D+00 THRDIV = 1.00D-05 THRRED = 1.00D-07 THRPSP = 1.00D+00 THRDC = 1.00D-10 THRCS = 1.00D-10 - THRNRM = 1.00D-08 THREQ = 0.00D+00 THRDE = 1.00D+00 THRREF = 1.00D-05 SPARFAC = 1.00D+00 THRDLP = 1.00D-07 - THRDIA = 1.00D-10 THRDLS = 1.00D-07 THRGPS = 0.00D+00 THRKEX = 0.00D+00 THRDIS = 2.00D-01 THRVAR = 1.00D-10 - THRLOC = 1.00D-06 THRGAP = 1.00D-06 THRLOCT = -1.00D+00 THRGAPT = -1.00D+00 THRORB = 1.00D-06 THRMLTP = 0.00D+00 - THRCPQCI= 1.00D-10 KEXTA = 0.00D+00 THRCOARS= 0.00D+00 SYMTOL = 1.00D-06 GRADTOL = 1.00D-06 THROVL = 1.00D-08 - THRORTH = 1.00D-08 GRID = 1.00D-06 GRIDMAX = 1.00D-03 DTMAX = 0.00D+00 - - SETTING GEOMTYP = XYZ - ZUNIT=BOHR - - - Variable memory set to 1000000000 words, buffer space 230000 words - - SETTING BASIS = CC-PVDZ - - - Recomputing integrals since basis changed - - - Using spherical harmonics - - Library entry C S cc-pVDZ selected for orbital group 1 - Library entry C P cc-pVDZ selected for orbital group 1 - Library entry C D cc-pVDZ selected for orbital group 1 - Library entry O S cc-pVDZ selected for orbital group 2 - Library entry O P cc-pVDZ selected for orbital group 2 - Library entry O D cc-pVDZ selected for orbital group 2 - Library entry H S cc-pVDZ selected for orbital group 3 - Library entry H P cc-pVDZ selected for orbital group 3 - -1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 - - Geometry written to block 1 of record 700 - - - Point group C1 - - - - ATOMIC COORDINATES - - NR ATOM CHARGE X Y Z - - 1 C 6.00 -1.371860457 -0.024320179 0.000007076 - 2 O 8.00 1.303637866 0.120981966 -0.000001982 - 3 H 1.00 -2.070470053 1.907546093 -0.000082164 - 4 H 1.00 -2.112355382 -0.981059711 1.680755920 - 5 H 1.00 -2.112348149 -0.981189141 -1.680686381 - 6 H 1.00 1.939672015 -1.572091149 -0.000000879 - - Bond lengths in Bohr (Angstrom) - - 1-2 2.679440985 1-3 2.054303450 1-4 2.070893513 1-5 2.070905775 2-6 1.808600568 - ( 1.417899102) ( 1.087090566) ( 1.095869649) ( 1.095876138) ( 0.957070201) - - Bond angles - - 1-2-6 107.48102450 2-1-3 106.77262591 2-1-4 112.46397714 2-1-5 112.46349056 - - 3-1-4 108.23370390 3-1-5 108.23295577 4-1-5 108.50311425 - - NUCLEAR CHARGE: 18 - NUMBER OF PRIMITIVE AOS: 82 - NUMBER OF SYMMETRY AOS: 80 - NUMBER OF CONTRACTIONS: 48 ( 48A ) - NUMBER OF CORE ORBITALS: 2 ( 2A ) - NUMBER OF VALENCE ORBITALS: 12 ( 12A ) - - - NUCLEAR REPULSION ENERGY 40.36259072 - - - Eigenvalues of metric - - 1 0.965E-02 0.176E-01 0.368E-01 0.375E-01 0.379E-01 0.476E-01 0.478E-01 0.515E-01 - - - Contracted 2-electron integrals neglected if value below 1.0D-16 - AO integral compression algorithm 1 Integral accuracy 1.0D-16 - - 6.554 MB (compressed) written to integral file ( 95.5%) - - Node minimum: 6.554 MB, node maximum: 6.554 MB - - - NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 692076. BUFFER LENGTH: 32768 - NUMBER OF SEGMENTS: 1 SEGMENT LENGTH: 692076 RECORD LENGTH: 524288 - - Memory used in sort: 1.25 MW - - SORT1 READ 832256. AND WROTE 682150. INTEGRALS IN 2 RECORDS. CPU TIME: 0.00 SEC, REAL TIME: 0.02 SEC - SORT2 READ 682150. AND WROTE 692076. INTEGRALS IN 25 RECORDS. CPU TIME: 0.02 SEC, REAL TIME: 0.02 SEC - - FILE SIZES: FILE 1: 8.0 MBYTE, FILE 4: 8.4 MBYTE, TOTAL: 16.4 MBYTE - - OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 - - - ********************************************************************************************************************************** - DATASETS * FILE NREC LENGTH (MB) RECORD NAMES - 1 19 8.05 500 610 700 900 950 970 1000 129 960 1100 - VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S - 1400 1410 1200 1210 1080 1600 1650 1300 1700 - T V H0 H01 AOSYM SMH MOLCAS ERIS OPER - - PROGRAMS * TOTAL INT - CPU TIMES * 0.22 0.18 - REAL TIME * 0.41 SEC - DISK USED * 23.63 MB - GA USED * 0.00 MB (max) 0.00 MB (current) - ********************************************************************************************************************************** - -1PROGRAM * RHF-SCF (CLOSED SHELL) Authors: W. Meyer, H.-J. Werner - - - NUMBER OF ELECTRONS: 9+ 9- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet - CONVERGENCE THRESHOLDS: 1.00E-10 (Density) 1.00E-13 (Energy) - MAX. NUMBER OF ITERATIONS: 200 - INTERPOLATION TYPE: DIIS - INTERPOLATION STEPS: 2 (START) 1 (STEP) - LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) - - - - Orbital guess generated from atomic densities. Full valence occupancy: 14 - - Molecular orbital dump at record 2100.2 - - ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS - 1 0.000D+00 0.000D+00 -115.01443949 164.482339 -0.48962 -0.89904 -0.00000 0 - 2 0.000D+00 0.109D-01 -115.04277050 162.266913 -0.31181 -0.53446 0.00000 1 - 3 0.205D-01 0.528D-02 -115.04875537 163.289382 -0.39491 -0.60921 0.00000 2 - 4 0.637D-02 0.112D-02 -115.04921707 163.133164 -0.38470 -0.59809 0.00000 3 - 5 0.204D-02 0.201D-03 -115.04923783 163.139618 -0.38747 -0.59380 0.00000 4 - 6 0.431D-03 0.351D-04 -115.04923861 163.139770 -0.38775 -0.59359 0.00000 5 - 7 0.924D-04 0.727D-05 -115.04923864 163.138588 -0.38788 -0.59342 0.00000 6 - 8 0.148D-04 0.234D-05 -115.04923864 163.138965 -0.38792 -0.59340 0.00000 7 - 9 0.497D-05 0.483D-06 -115.04923864 163.138924 -0.38793 -0.59340 0.00000 6 - 10 0.139D-05 0.850D-07 -115.04923864 163.138923 -0.38793 -0.59340 0.00000 6 - 11 0.230D-06 0.318D-07 -115.04923864 163.138929 -0.38793 -0.59340 0.00000 6 - 12 0.576D-07 0.131D-07 -115.04923864 163.138927 -0.38793 -0.59340 0.00000 7 - 13 0.242D-07 0.293D-08 -115.04923864 163.138927 -0.38793 -0.59340 0.00000 7 - 14 0.728D-08 0.632D-09 -115.04923864 163.138927 -0.38793 -0.59340 0.00000 7 - 15 0.162D-08 0.145D-09 -115.04923864 163.138927 -0.38793 -0.59340 0.00000 7 - 16 0.320D-09 0.432D-10 -115.04923864 163.138927 -0.38793 -0.59340 0.00000 7 - 17 0.831D-10 0.155D-10 -115.04923864 163.138927 -0.38793 -0.59340 0.00000 7 - 18 0.397D-10 0.283D-11 -115.04923864 163.138927 -0.38793 -0.59340 0.00000 7 - 19 0.661D-11 0.624D-12 -115.04923864 163.138927 -0.38793 -0.59340 0.00000 7 - 20 0.157D-11 0.268D-12 -115.04923864 163.138927 -0.38793 -0.59340 0.00000 7 - 21 0.485D-12 0.659D-13 -115.04923864 163.138927 -0.38793 -0.59340 0.00000 7 - 22 0.147D-12 0.179D-13 -115.04923864 163.138927 -0.38793 -0.59340 0.00000 7 - 23 0.476D-13 0.882D-14 -115.04923864 163.138927 -0.38793 -0.59340 0.00000 0 - - Final occupancy: 9 - - !RHF STATE 1.1 Energy -115.049238643742 - Nuclear energy 40.36259072 - One-electron energy -236.98129283 - Two-electron energy 81.56946347 - Virial quotient -1.00084372 - !RHF STATE 1.1 Dipole moment -0.38793021 -0.59339644 0.00000208 - Dipole moment /Debye -0.98595568 -1.50816454 0.00000528 - - Orbital energies: - - 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 - -20.549921 -11.274521 -1.351572 -0.921482 -0.684194 -0.613524 -0.585831 -0.497349 -0.442789 0.184716 - - 11.1 - 0.224676 - - - ********************************************************************************************************************************** - DATASETS * FILE NREC LENGTH (MB) RECORD NAMES - 1 19 8.05 500 610 700 900 950 970 1000 129 960 1100 - VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S - 1400 1410 1200 1210 1080 1600 1650 1300 1700 - T V H0 H01 AOSYM SMH MOLCAS ERIS OPER - - 2 3 0.39 700 1000 2100 - GEOM BASIS RHF - - PROGRAMS * TOTAL RHF INT - CPU TIMES * 0.34 0.12 0.18 - REAL TIME * 0.55 SEC - DISK USED * 23.63 MB - GA USED * 0.00 MB (max) 0.00 MB (current) - ********************************************************************************************************************************** - - -1PROGRAM * CCSD (Closed-shell coupled cluster) Authors: C. Hampel, H.-J. Werner, 1991, M. Deegan, P.J. Knowles, 1992 - - - Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-12 - - CCSD(T) terms to be evaluated (factor= 1.000) - - - Number of core orbitals: 2 ( 2 ) - Number of closed-shell orbitals: 7 ( 7 ) - Number of external orbitals: 39 ( 39 ) - - Molecular orbitals read from record 2100.2 Type=RHF/CANONICAL (state 1.1) - - Number of N-1 electron functions: 7 - Number of N-2 electron functions: 28 - Number of singly external CSFs: 273 - Number of doubly external CSFs: 37401 - Total number of CSFs: 37675 - - Length of J-op integral file: 0.00 MB - Length of K-op integral file: 0.19 MB - Length of 3-ext integral record: 0.00 MB - - Memory could be reduced to 0.96 Mwords without degradation in triples - - Integral transformation finished. Total CPU: 0.02 sec, npass= 1 Memory used: 0.66 MW - - Reference energy: -115.04923864 - - MP2 singlet pair energy: -0.21852857 - MP2 triplet pair energy: -0.11981467 - MP2 correlation energy: -0.33834325 - MP2 total energy: -115.38758189 - - SCS-MP2 correlation energy: -0.33678564 (PS= 1.200000 PT= 0.333333) - SCS-MP2 total energy: -115.38602428 - - ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME - 1 1.10720331 -0.36114804 -115.41038669 -0.02280480 -0.01414363 0.91D-03 0.17D-02 1 1 0.06 - 2 1.11570503 -0.36308740 -115.41232605 -0.00193936 -0.00923324 0.20D-04 0.16D-03 2 2 0.09 - 3 1.11757452 -0.36321396 -115.41245260 -0.00012655 -0.00119725 0.95D-05 0.85D-05 3 3 0.13 - 4 1.11808624 -0.36321248 -115.41245113 0.00000148 -0.00025367 0.33D-06 0.67D-06 4 4 0.17 - 5 1.11818358 -0.36321287 -115.41245151 -0.00000039 -0.00003579 0.98D-07 0.48D-07 5 5 0.21 - 6 1.11820243 -0.36321153 -115.41245017 0.00000134 -0.00000434 0.16D-07 0.40D-08 6 6 0.25 - 7 1.11820711 -0.36321111 -115.41244975 0.00000042 -0.00000035 0.20D-08 0.70D-09 6 1 0.28 - 8 1.11820836 -0.36321121 -115.41244986 -0.00000010 0.00000074 0.25D-09 0.70D-10 6 3 0.32 - 9 1.11820941 -0.36321109 -115.41244973 0.00000012 -0.00000038 0.12D-10 0.10D-10 6 2 0.36 - 10 1.11820934 -0.36321109 -115.41244974 -0.00000000 0.00000007 0.11D-11 0.85D-12 6 5 0.40 - 11 1.11820937 -0.36321109 -115.41244973 0.00000000 -0.00000000 0.18D-12 0.49D-13 6 4 0.44 - 12 1.11820935 -0.36321109 -115.41244974 -0.00000000 0.00000001 0.18D-13 0.97D-14 6 1 0.48 - 13 1.11820936 -0.36321109 -115.41244974 -0.00000000 -0.00000000 0.23D-14 0.91D-15 6 6 0.52 - 14 1.11820936 -0.36321109 -115.41244973 0.00000000 -0.00000000 0.22D-15 0.12D-15 6 3 0.55 - 15 1.11820936 -0.36321109 -115.41244974 -0.00000000 -0.00000000 0.24D-16 0.16D-16 6 2 0.59 - 16 1.11820936 -0.36321109 -115.41244974 -0.00000000 -0.00000000 0.54D-17 0.16D-17 6 5 0.63 - 17 1.11820936 -0.36321109 -115.41244974 -0.00000000 -0.00000000 0.51D-18 0.24D-18 6 4 0.67 - 18 1.11820936 -0.36321109 -115.41244974 0.00000000 -0.00000000 0.80D-19 0.41D-19 6 1 0.71 - 19 1.11820936 -0.36321109 -115.41244974 -0.00000000 -0.00000000 0.89D-20 0.41D-20 6 6 0.75 - 20 1.11820936 -0.36321109 -115.41244974 0.00000000 0.00000000 0.12D-20 0.53D-21 6 3 0.79 - - Norm of t1 vector: 0.04156410 S-energy: -0.00000000 T1 diagnostic: 0.00785488 - D1 diagnostic: 0.01734981 - - - Total CPU time for triples: 0.21 sec - - - RESULTS - ======= - - Reference energy -115.049238643742 - CCSD singlet pair energy -0.254441447354 - CCSD triplet pair energy -0.108769643929 - CCSD correlation energy -0.363211091284 - - Triples (T) contribution -0.007723127596 - Total correlation energy -0.370934218880 - - CCSD total energy -115.412449735026 - CCSD[T] energy -115.420461876811 - CCSD-T energy -115.420023503163 - !CCSD(T) total energy -115.420172862622 - - Timing summary (sec): - - STEP CPU(USER) SYS CPU(TOT) WALL - Transformation 0.02 0.00 0.02 0.03 - CCSD iterations 0.77 0.05 0.82 0.83 - Triples 0.21 0.00 0.21 0.22 - - Program statistics: - - Available memory in ccsd: 999999704 - Min. memory needed in ccsd: 136801 - Max. memory used in ccsd: 163198 - Max. memory used in cckext: 182024 (20 integral passes) - - - - ********************************************************************************************************************************** - DATASETS * FILE NREC LENGTH (MB) RECORD NAMES - 1 20 10.59 500 610 700 900 950 970 1000 129 960 1100 - VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S - 1400 1410 1200 1210 1080 1600 1650 1300 1700 1380 - T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP - - 2 3 0.39 700 1000 2100 - GEOM BASIS RHF - - PROGRAMS * TOTAL CCSD(T) RHF INT - CPU TIMES * 1.35 1.01 0.12 0.18 - REAL TIME * 1.66 SEC - DISK USED * 25.05 MB - GA USED * 0.00 MB (max) 0.00 MB (current) - ********************************************************************************************************************************** - - CCSD(T) RHF-SCF - -115.42017286 -115.04923864 - ********************************************************************************************************************************** - Variable memory released diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/46/input.dat b/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/46/input.dat deleted file mode 100644 index 81e52cc3..00000000 --- a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/46/input.dat +++ /dev/null @@ -1,20 +0,0 @@ -*** Optimization of min3 -memory,1000,m -gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 -geomtyp=xyz - - bohr - geometry = { - 6 - arbitrary comment - C -1.3742444629 -0.0249277163 -0.0000064049 - O 1.3044530475 0.1237222840 0.0000025835 - H -2.0771422109 1.9082256706 -0.0000776084 - H -2.1019576428 -0.9797383028 1.6821742249 - H -2.1019508630 -0.9798713008 -1.6820993955 - H 1.9271179721 -1.5775427547 -0.0000018095 -} - -basis=cc-pvdz -{rhf;maxit,200} -{ccsd(t);maxit,200} diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/47/input.dat b/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/47/input.dat deleted file mode 100644 index 36db22d8..00000000 --- a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/47/input.dat +++ /dev/null @@ -1,20 +0,0 @@ -*** Optimization of min3 -memory,1000,m -gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 -geomtyp=xyz - - bohr - geometry = { - 6 - arbitrary comment - C -1.3758907074 -0.0236442314 0.0000071081 - O 1.3075863313 0.1176433886 -0.0000019286 - H -2.0785903861 1.9109834258 -0.0000822181 - H -2.1160273154 -0.9787970497 1.6817601631 - H -2.1160200409 -0.9789265722 -1.6816906791 - H 1.9552179585 -1.5773910810 -0.0000008555 -} - -basis=cc-pvdz -{rhf;maxit,200} -{ccsd(t);maxit,200} diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/48/input.dat b/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/48/input.dat deleted file mode 100644 index f4c8a417..00000000 --- a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/48/input.dat +++ /dev/null @@ -1,20 +0,0 @@ -*** Optimization of min3 -memory,1000,m -gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 -geomtyp=xyz - - bohr - geometry = { - 6 - arbitrary comment - C -1.3750677901 -0.0242768733 -0.0027222069 - O 1.3060117461 0.1207005823 0.0009029821 - H -2.0778727781 1.9096084920 0.0008471261 - H -2.1088927402 -0.9789177522 1.6825195144 - H -2.1090766954 -0.9797552789 -1.6813589282 - H 1.9411740978 -1.5774912898 -0.0001968975 -} - -basis=cc-pvdz -{rhf;maxit,200} -{ccsd(t);maxit,200} diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/49/input.dat b/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/49/input.dat deleted file mode 100644 index ca0ad280..00000000 --- a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/49/input.dat +++ /dev/null @@ -1,20 +0,0 @@ -*** Optimization of min3 -memory,1000,m -gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 -geomtyp=xyz - - bohr - geometry = { - 6 - arbitrary comment - C -1.3750809947 -0.0242807529 0.0027229244 - O 1.3060133026 0.1207018536 -0.0009024021 - H -2.0778686529 1.9096098374 -0.0010069556 - H -2.1090799378 -0.9796233560 1.6814323140 - H -2.1088818556 -0.9790482947 -1.6824485540 - H 1.9411739784 -1.5774914074 0.0001942634 -} - -basis=cc-pvdz -{rhf;maxit,200} -{ccsd(t);maxit,200} diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/5/input.dat b/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/5/input.dat deleted file mode 100644 index e43b7ef9..00000000 --- a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/5/input.dat +++ /dev/null @@ -1,20 +0,0 @@ -*** Optimization of min3 -memory,1000,m -gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 -geomtyp=xyz - - bohr - geometry = { - 6 - arbitrary comment - C -1.3732100542 -0.0209608046 0.0000070120 - O 1.3057580299 0.1196641444 -0.0000019357 - H -2.0785973303 1.9090850720 -0.0000821684 - H -2.1094579340 -0.9802101736 1.6815173322 - H -2.1094503806 -0.9803396626 -1.6814478233 - H 1.9412335092 -1.5773706956 -0.0000008269 -} - -basis=cc-pvdz -{rhf;maxit,200} -{ccsd(t);maxit,200} diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/50/input.dat b/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/50/input.dat deleted file mode 100644 index 96213e63..00000000 --- a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/50/input.dat +++ /dev/null @@ -1,20 +0,0 @@ -*** Optimization of min3 -memory,1000,m -gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 -geomtyp=xyz - - bohr - geometry = { - 6 - arbitrary comment - C -1.3750670800 -0.0242804341 -0.0015862552 - O 1.3060068798 0.1206875711 0.0051833896 - H -2.0778657368 1.9096105474 -0.0011796865 - H -2.1082875275 -0.9783506168 1.6824697143 - H -2.1096941940 -0.9803219987 -1.6814070252 - H 1.9411834985 -1.5774771889 -0.0034885471 -} - -basis=cc-pvdz -{rhf;maxit,200} -{ccsd(t);maxit,200} diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/52/input.dat b/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/52/input.dat deleted file mode 100644 index 8165d04d..00000000 --- a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/52/input.dat +++ /dev/null @@ -1,20 +0,0 @@ -*** Optimization of min3 -memory,1000,m -gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 -geomtyp=xyz - - bohr - geometry = { - 6 - arbitrary comment - C -1.3750238951 -0.0232096360 -0.0027212870 - O 1.3042782420 0.1253135098 0.0009050425 - H -2.0765223727 1.9092819766 0.0008446288 - H -2.1092194228 -0.9797333299 1.6824008936 - H -2.1093992028 -0.9805697419 -1.6812371386 - H 1.9421624915 -1.5812148986 -0.0002005493 -} - -basis=cc-pvdz -{rhf;maxit,200} -{ccsd(t);maxit,200} diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/53/input.dat b/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/53/input.dat deleted file mode 100644 index 6139c58e..00000000 --- a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/53/input.dat +++ /dev/null @@ -1,20 +0,0 @@ -*** Optimization of min3 -memory,1000,m -gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 -geomtyp=xyz - - bohr - geometry = { - 6 - arbitrary comment - C -1.3751233817 -0.0253463301 0.0027236412 - O 1.3077434830 0.1160887940 -0.0009002001 - H -2.0792199620 1.9099368503 -0.0010093797 - H -2.1087535657 -0.9788095349 1.6815520581 - H -2.1085513800 -0.9782334448 -1.6825651540 - H 1.9401806463 -1.5737684544 0.0001906246 -} - -basis=cc-pvdz -{rhf;maxit,200} -{ccsd(t);maxit,200} diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/54/input.dat b/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/54/input.dat deleted file mode 100644 index d1c71ec6..00000000 --- a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/54/input.dat +++ /dev/null @@ -1,20 +0,0 @@ -*** Optimization of min3 -memory,1000,m -gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 -geomtyp=xyz - - bohr - geometry = { - 6 - arbitrary comment - C -1.3756581695 -0.0241915564 -0.0027220032 - O 1.3125689065 0.1228877338 0.0009089521 - H -2.0783613126 1.9088792343 0.0008432172 - H -2.1106339432 -0.9795568723 1.6810255157 - H -2.1108153000 -0.9803937650 -1.6798610517 - H 1.9391756588 -1.5777568945 -0.0002030401 -} - -basis=cc-pvdz -{rhf;maxit,200} -{ccsd(t);maxit,200} diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/55/input.dat b/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/55/input.dat deleted file mode 100644 index 3c33a2e2..00000000 --- a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/55/input.dat +++ /dev/null @@ -1,20 +0,0 @@ -*** Optimization of min3 -memory,1000,m -gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 -geomtyp=xyz - - bohr - geometry = { - 6 - arbitrary comment - C -1.3744876571 -0.0243732595 0.0027231151 - O 1.2994583180 0.1185017276 -0.0008963317 - H -2.0773654127 1.9103361539 -0.0010108761 - H -2.1073430946 -0.9789863935 1.6829289217 - H -2.1071424463 -0.9784109938 -1.6839413364 - H 1.9431561327 -1.5771993547 0.0001880975 -} - -basis=cc-pvdz -{rhf;maxit,200} -{ccsd(t);maxit,200} diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/56/input.dat b/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/56/input.dat deleted file mode 100644 index 05b74515..00000000 --- a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/56/input.dat +++ /dev/null @@ -1,20 +0,0 @@ -*** Optimization of min3 -memory,1000,m -gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 -geomtyp=xyz - - bohr - geometry = { - 6 - arbitrary comment - C -1.3750691418 -0.0242758404 -0.0042732550 - O 1.3060083487 0.1206990933 0.0006905811 - H -2.0778764766 1.9096116917 -0.0035903825 - H -2.1092415094 -0.9832742797 1.6855222166 - H -2.1087148107 -0.9753993296 -1.6783597901 - H 1.9411694298 -1.5774934554 0.0000022199 -} - -basis=cc-pvdz -{rhf;maxit,200} -{ccsd(t);maxit,200} diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/57/input.dat b/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/57/input.dat deleted file mode 100644 index 09fe90b9..00000000 --- a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/57/input.dat +++ /dev/null @@ -1,20 +0,0 @@ -*** Optimization of min3 -memory,1000,m -gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 -geomtyp=xyz - - bohr - geometry = { - 6 - arbitrary comment - C -1.3750823570 -0.0242796630 0.0042739779 - O 1.3060099717 0.1207003937 -0.0006900187 - H -2.0778724109 1.9096136232 0.0034305714 - H -2.1087180709 -0.9752677164 1.6784326478 - H -2.1092305986 -0.9834051572 -1.6854507303 - H 1.9411693058 -1.5774936004 -0.0000048582 -} - -basis=cc-pvdz -{rhf;maxit,200} -{ccsd(t);maxit,200} diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/58/input.dat b/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/58/input.dat deleted file mode 100644 index bdb75e59..00000000 --- a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/58/input.dat +++ /dev/null @@ -1,20 +0,0 @@ -*** Optimization of min3 -memory,1000,m -gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 -geomtyp=xyz - - bohr - geometry = { - 6 - arbitrary comment - C -1.3752923570 -0.0227657545 -0.0027200800 - O 1.3070443397 0.1210722412 0.0009088332 - H -2.0774212925 1.9035719012 0.0008434789 - H -2.1094675419 -0.9768530274 1.6864034557 - H -2.1096557352 -0.9776905115 -1.6852436570 - H 1.9410684269 -1.5774669690 -0.0002004408 -} - -basis=cc-pvdz -{rhf;maxit,200} -{ccsd(t);maxit,200} diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/59/input.dat b/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/59/input.dat deleted file mode 100644 index 4b6258d1..00000000 --- a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/59/input.dat +++ /dev/null @@ -1,20 +0,0 @@ -*** Optimization of min3 -memory,1000,m -gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 -geomtyp=xyz - - bohr - geometry = { - 6 - arbitrary comment - C -1.3748604631 -0.0257960711 0.0027249697 - O 1.3049758473 0.1203311732 -0.0008964706 - H -2.0783125792 1.9156444602 -0.0010110474 - H -2.1084996393 -0.9816874533 1.6775492709 - H -2.1083059048 -0.9811117300 -1.6785658733 - H 1.9412785790 -1.5775124991 0.0001907407 -} - -basis=cc-pvdz -{rhf;maxit,200} -{ccsd(t);maxit,200} diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/6/input.dat b/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/6/input.dat deleted file mode 100644 index 15203e2a..00000000 --- a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/6/input.dat +++ /dev/null @@ -1,20 +0,0 @@ -*** Optimization of min3 -memory,1000,m -gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 -geomtyp=xyz - - bohr - geometry = { - 6 - arbitrary comment - C -1.3742782113 -0.0267737524 -0.0027241288 - O 1.3059510714 0.1214735205 0.0009041288 - H -2.0779705098 1.9098525369 0.0008531020 - H -2.1091879300 -0.9781251633 1.6827250058 - H -2.1093701568 -0.9789731000 -1.6815682351 - H 1.9411315766 -1.5775861617 -0.0001982827 -} - -basis=cc-pvdz -{rhf;maxit,200} -{ccsd(t);maxit,200} diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/60/input.dat b/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/60/input.dat deleted file mode 100644 index 9b250e42..00000000 --- a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/60/input.dat +++ /dev/null @@ -1,20 +0,0 @@ -*** Optimization of min3 -memory,1000,m -gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 -geomtyp=xyz - - bohr - geometry = { - 6 - arbitrary comment - C -1.3741725952 -0.0242329798 -0.0027261813 - O 1.3074527754 0.1211887787 0.0009051813 - H -2.0775890783 1.9144125701 0.0008518036 - H -2.1097228507 -0.9818266941 1.6874463380 - H -2.1099090791 -0.9826722590 -1.6862884167 - H 1.9402166679 -1.5770015359 -0.0001971349 -} - -basis=cc-pvdz -{rhf;maxit,200} -{ccsd(t);maxit,200} diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/61/input.dat b/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/61/input.dat deleted file mode 100644 index e1a9484b..00000000 --- a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/61/input.dat +++ /dev/null @@ -1,20 +0,0 @@ -*** Optimization of min3 -memory,1000,m -gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 -geomtyp=xyz - - bohr - geometry = { - 6 - arbitrary comment - C -1.3759776856 -0.0243249084 0.0027190364 - O 1.3045707397 0.1202129151 -0.0009002845 - H -2.0781489890 1.9048067050 -0.0010019640 - H -2.1082473329 -0.9767080355 1.6765028185 - H -2.1080513318 -0.9761400739 -1.6775220360 - H 1.9421304398 -1.5779787223 0.0001940196 -} - -basis=cc-pvdz -{rhf;maxit,200} -{ccsd(t);maxit,200} diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/62/input.dat b/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/62/input.dat deleted file mode 100644 index 28d4f083..00000000 --- a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/62/input.dat +++ /dev/null @@ -1,20 +0,0 @@ -*** Optimization of min3 -memory,1000,m -gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 -geomtyp=xyz - - bohr - geometry = { - 6 - arbitrary comment - C -1.3750635179 -0.0242790713 -0.0018984480 - O 1.3060182387 0.1206975323 -0.0006435129 - H -2.0778783313 1.9096024262 0.0017727987 - H -2.1155582036 -0.9776098140 1.6845998880 - H -2.1024220228 -0.9810526922 -1.6792582810 - H 1.9411796769 -1.5774905010 -0.0045808547 -} - -basis=cc-pvdz -{rhf;maxit,200} -{ccsd(t);maxit,200} diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/64/input.dat b/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/64/input.dat deleted file mode 100644 index 57273efb..00000000 --- a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/64/input.dat +++ /dev/null @@ -1,20 +0,0 @@ -*** Optimization of min3 -memory,1000,m -gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 -geomtyp=xyz - - bohr - geometry = { - 6 - arbitrary comment - C -1.3756199450 -0.0234175403 -0.0027213239 - O 1.3080839162 0.1201537992 0.0009071650 - H -2.0861093681 1.9113698531 0.0008483975 - H -2.1062978386 -0.9772632395 1.6834832437 - H -2.1064792645 -0.9781078844 -1.6823244578 - H 1.9426983399 -1.5828671082 -0.0002014345 -} - -basis=cc-pvdz -{rhf;maxit,200} -{ccsd(t);maxit,200} diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/66/input.dat b/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/66/input.dat deleted file mode 100644 index 7ba75717..00000000 --- a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/66/input.dat +++ /dev/null @@ -1,20 +0,0 @@ -*** Optimization of min3 -memory,1000,m -gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 -geomtyp=xyz - - bohr - geometry = { - 6 - arbitrary comment - C -1.3715899971 -0.0241052089 -0.0027181986 - O 1.3041327272 0.1234560991 0.0009098822 - H -2.0779668149 1.9079399206 0.0008439623 - H -2.1026341594 -0.9795311881 1.6824881873 - H -2.1028054077 -0.9803741668 -1.6813236669 - H 1.9271394918 -1.5775175759 -0.0002085763 -} - -basis=cc-pvdz -{rhf;maxit,200} -{ccsd(t);maxit,200} diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/67/input.dat b/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/67/input.dat deleted file mode 100644 index 2f3d85a2..00000000 --- a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/67/input.dat +++ /dev/null @@ -1,20 +0,0 @@ -*** Optimization of min3 -memory,1000,m -gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 -geomtyp=xyz - - bohr - geometry = { - 6 - arbitrary comment - C -1.3785558275 -0.0244603867 0.0027269599 - O 1.3078936498 0.1179113084 -0.0008955142 - H -2.0777560947 1.9112678139 -0.0010101669 - H -2.1153535842 -0.9790016133 1.6814665758 - H -2.1151433018 -0.9784320484 -1.6824788287 - H 1.9551909984 -1.5774171939 0.0001825641 -} - -basis=cc-pvdz -{rhf;maxit,200} -{ccsd(t);maxit,200} diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/68/input.dat b/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/68/input.dat deleted file mode 100644 index ccd00558..00000000 --- a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/68/input.dat +++ /dev/null @@ -1,20 +0,0 @@ -*** Optimization of min3 -memory,1000,m -gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 -geomtyp=xyz - - bohr - geometry = { - 6 - arbitrary comment - C -1.3750737184 -0.0242785893 0.0011363070 - O 1.3060142559 0.1206932664 0.0042807286 - H -2.0778678121 1.9096109890 -0.0021067299 - H -2.1083790265 -0.9787051437 1.6819252878 - H -2.1095946708 -0.9799702551 -1.6819510100 - H 1.9411768119 -1.5774823873 -0.0032929935 -} - -basis=cc-pvdz -{rhf;maxit,200} -{ccsd(t);maxit,200} diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/69/input.dat b/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/69/input.dat deleted file mode 100644 index 1c88b567..00000000 --- a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/69/input.dat +++ /dev/null @@ -1,20 +0,0 @@ -*** Optimization of min3 -memory,1000,m -gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 -geomtyp=xyz - - bohr - geometry = { - 6 - arbitrary comment - C -1.3750737070 -0.0242786003 -0.0011356070 - O 1.3060142508 0.1206932444 -0.0042801285 - H -2.0778677914 1.9096111156 0.0019469099 - H -2.1096017198 -0.9798390581 1.6820232078 - H -2.1083720163 -0.9788364267 -1.6818531656 - H 1.9411768238 -1.5774823950 0.0032903734 -} - -basis=cc-pvdz -{rhf;maxit,200} -{ccsd(t);maxit,200} diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/7/input.dat b/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/7/input.dat deleted file mode 100644 index cab88aad..00000000 --- a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/7/input.dat +++ /dev/null @@ -1,20 +0,0 @@ -*** Optimization of min3 -memory,1000,m -gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 -geomtyp=xyz - - bohr - geometry = { - 6 - arbitrary comment - C -1.3758712363 -0.0217799328 0.0027208713 - O 1.3060695044 0.1199277054 -0.0009012784 - H -2.0777736492 1.9093689725 -0.0010009756 - H -2.1087791979 -0.9804075114 1.6812166173 - H -2.1085792856 -0.9798427863 -1.6822365297 - H 1.9412097045 -1.5773985674 0.0001928850 -} - -basis=cc-pvdz -{rhf;maxit,200} -{ccsd(t);maxit,200} diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/70/input.dat b/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/70/input.dat deleted file mode 100644 index e043b1a1..00000000 --- a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/70/input.dat +++ /dev/null @@ -1,20 +0,0 @@ -*** Optimization of min3 -memory,1000,m -gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 -geomtyp=xyz - - bohr - geometry = { - 6 - arbitrary comment - C -1.3750298220 -0.0232113558 0.0011396792 - O 1.3042807492 0.1253061629 0.0042946834 - H -2.0765173864 1.9092844609 -0.0021097975 - H -2.1087128016 -0.9795137144 1.6818079581 - H -2.1099101086 -0.9807917179 -1.6818279376 - H 1.9421652092 -1.5812059557 -0.0033129955 -} - -basis=cc-pvdz -{rhf;maxit,200} -{ccsd(t);maxit,200} diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/71/input.dat b/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/71/input.dat deleted file mode 100644 index 63f5ba83..00000000 --- a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/71/input.dat +++ /dev/null @@ -1,20 +0,0 @@ -*** Optimization of min3 -memory,1000,m -gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 -geomtyp=xyz - - bohr - geometry = { - 6 - arbitrary comment - C -1.3751160876 -0.0253441755 -0.0011324380 - O 1.3077444359 0.1160802211 -0.0042660216 - H -2.0792191261 1.9099381263 0.0019439050 - H -2.1092823908 -0.9790182367 1.6821442400 - H -2.1080344622 -0.9780285696 -1.6819684877 - H 1.9401834708 -1.5737594857 0.0032703923 -} - -basis=cc-pvdz -{rhf;maxit,200} -{ccsd(t);maxit,200} diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/72/input.dat b/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/72/input.dat deleted file mode 100644 index bf2eb09d..00000000 --- a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/72/input.dat +++ /dev/null @@ -1,20 +0,0 @@ -*** Optimization of min3 -memory,1000,m -gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 -geomtyp=xyz - - bohr - geometry = { - 6 - arbitrary comment - C -1.3756641072 -0.0241932712 0.0011357817 - O 1.3125714004 0.1228803629 0.0042906600 - H -2.0783563434 1.9088817367 -0.0021089648 - H -2.1101195490 -0.9793412605 1.6804301604 - H -2.1113340093 -0.9806117267 -1.6804542776 - H 1.9391784485 -1.5777479612 -0.0033017696 -} - -basis=cc-pvdz -{rhf;maxit,200} -{ccsd(t);maxit,200} diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/73/input.dat b/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/73/input.dat deleted file mode 100644 index 572d6e82..00000000 --- a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/73/input.dat +++ /dev/null @@ -1,20 +0,0 @@ -*** Optimization of min3 -memory,1000,m -gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 -geomtyp=xyz - - bohr - geometry = { - 6 - arbitrary comment - C -1.3744803576 -0.0243711096 -0.0011361195 - O 1.2994592817 0.1184931744 -0.0042700706 - H -2.0773645457 1.9103374294 0.0019446501 - H -2.1078641890 -0.9791990988 1.6835187005 - H -2.1066332351 -0.9782021510 -1.6833470769 - H 1.9431588857 -1.5771903643 0.0032815063 -} - -basis=cc-pvdz -{rhf;maxit,200} -{ccsd(t);maxit,200} diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/74/input.dat b/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/74/input.dat deleted file mode 100644 index 09a5657e..00000000 --- a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/74/input.dat +++ /dev/null @@ -1,20 +0,0 @@ -*** Optimization of min3 -memory,1000,m -gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 -geomtyp=xyz - - bohr - geometry = { - 6 - arbitrary comment - C -1.3750760338 -0.0242759248 -0.0004147558 - O 1.3060101411 0.1206932933 0.0040683494 - H -2.0778666675 1.9096077626 -0.0065442443 - H -2.1087305808 -0.9830606075 1.6849260234 - H -2.1092356403 -0.9756132328 -1.6789499194 - H 1.9411746214 -1.5774834107 -0.0030938632 -} - -basis=cc-pvdz -{rhf;maxit,200} -{ccsd(t);maxit,200} diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/75/input.dat b/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/75/input.dat deleted file mode 100644 index 9579ecd1..00000000 --- a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/75/input.dat +++ /dev/null @@ -1,20 +0,0 @@ -*** Optimization of min3 -memory,1000,m -gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 -geomtyp=xyz - - bohr - geometry = { - 6 - arbitrary comment - C -1.3750760331 -0.0242758789 0.0004154553 - O 1.3060102023 0.1206933004 -0.0040677494 - H -2.0778667063 1.9096084754 0.0063844249 - H -2.1092426850 -0.9754823581 1.6790215902 - H -2.1087235665 -0.9831922129 -1.6848533745 - H 1.9411746286 -1.5774834459 0.0030912434 -} - -basis=cc-pvdz -{rhf;maxit,200} -{ccsd(t);maxit,200} diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/76/input.dat b/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/76/input.dat deleted file mode 100644 index 1516d4e8..00000000 --- a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/76/input.dat +++ /dev/null @@ -1,20 +0,0 @@ -*** Optimization of min3 -memory,1000,m -gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 -geomtyp=xyz - - bohr - geometry = { - 6 - arbitrary comment - C -1.3752982831 -0.0227674815 0.0011339946 - O 1.3070468490 0.1210649157 0.0042798526 - H -2.0774163690 1.9035744063 -0.0021024539 - H -2.1089559995 -0.9766378755 1.6858085526 - H -2.1101715093 -0.9779079971 -1.6858364190 - H 1.9410711518 -1.5774580880 -0.0032919369 -} - -basis=cc-pvdz -{rhf;maxit,200} -{ccsd(t);maxit,200} diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/77/input.dat b/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/77/input.dat deleted file mode 100644 index e25331f4..00000000 --- a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/77/input.dat +++ /dev/null @@ -1,20 +0,0 @@ -*** Optimization of min3 -memory,1000,m -gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 -geomtyp=xyz - - bohr - geometry = { - 6 - arbitrary comment - C -1.3748531762 -0.0257939073 -0.0011379517 - O 1.3049768004 0.1203225591 -0.0042809211 - H -2.0783117178 1.9156457340 0.0019506502 - H -2.1090236209 -0.9819006911 1.6781395181 - H -2.1077938564 -0.9809023332 -1.6779711303 - H 1.9412814108 -1.5775034815 0.0032914248 -} - -basis=cc-pvdz -{rhf;maxit,200} -{ccsd(t);maxit,200} diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/78/input.dat b/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/78/input.dat deleted file mode 100644 index b5428716..00000000 --- a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/78/input.dat +++ /dev/null @@ -1,20 +0,0 @@ -*** Optimization of min3 -memory,1000,m -gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 -geomtyp=xyz - - bohr - geometry = { - 6 - arbitrary comment - C -1.3741785332 -0.0242347004 0.0011380610 - O 1.3074552842 0.1211814592 0.0042828220 - H -2.0775840989 1.9144150701 -0.0021103548 - H -2.1092103926 -0.9816192842 1.6868544232 - H -2.1104257947 -0.9828820430 -1.6868782008 - H 1.9402193754 -1.5769926216 -0.0032951605 -} - -basis=cc-pvdz -{rhf;maxit,200} -{ccsd(t);maxit,200} diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/8/input.dat b/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/8/input.dat deleted file mode 100644 index 8e520c65..00000000 --- a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/8/input.dat +++ /dev/null @@ -1,20 +0,0 @@ -*** Optimization of min3 -memory,1000,m -gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 -geomtyp=xyz - - bohr - geometry = { - 6 - arbitrary comment - C -1.3742841526 -0.0267754766 0.0011386313 - O 1.3059535747 0.1214662069 0.0042839474 - H -2.0779655037 1.9098550337 -0.0021103132 - H -2.1086752003 -0.9779183116 1.6821340378 - H -2.1098871528 -0.9791823389 -1.6821570760 - H 1.9411342748 -1.5775772335 -0.0032976372 -} - -basis=cc-pvdz -{rhf;maxit,200} -{ccsd(t);maxit,200} diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/80/input.dat b/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/80/input.dat deleted file mode 100644 index e47e1632..00000000 --- a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/80/input.dat +++ /dev/null @@ -1,20 +0,0 @@ -*** Optimization of min3 -memory,1000,m -gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 -geomtyp=xyz - - bohr - geometry = { - 6 - arbitrary comment - C -1.3750723289 -0.0242804821 0.0019600671 - O 1.3060175288 0.1206888963 0.0027342198 - H -2.0778655398 1.9096094787 -0.0011810494 - H -2.1150399351 -0.9774023001 1.6840045924 - H -2.1029354434 -0.9812727645 -1.6798493004 - H 1.9411715585 -1.5774749482 -0.0076769395 -} - -basis=cc-pvdz -{rhf;maxit,200} -{ccsd(t);maxit,200} diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/81/input.dat b/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/81/input.dat deleted file mode 100644 index bb3225be..00000000 --- a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/81/input.dat +++ /dev/null @@ -1,20 +0,0 @@ -*** Optimization of min3 -memory,1000,m -gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 -geomtyp=xyz - - bohr - geometry = { - 6 - arbitrary comment - C -1.3750723086 -0.0242805105 -0.0019593669 - O 1.3060174975 0.1206888736 -0.0027336196 - H -2.0778660446 1.9096095980 0.0010212301 - H -2.1029422132 -0.9811415817 1.6799216743 - H -2.1150326461 -0.9775335968 -1.6839326472 - H 1.9411715550 -1.5774749026 0.0076743193 -} - -basis=cc-pvdz -{rhf;maxit,200} -{ccsd(t);maxit,200} diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/82/input.dat b/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/82/input.dat deleted file mode 100644 index aa9ffebe..00000000 --- a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/82/input.dat +++ /dev/null @@ -1,20 +0,0 @@ -*** Optimization of min3 -memory,1000,m -gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 -geomtyp=xyz - - bohr - geometry = { - 6 - arbitrary comment - C -1.3756258858 -0.0234192778 0.0011391156 - O 1.3080863934 0.1201464664 0.0042912031 - H -2.0861043367 1.9113723585 -0.0021131090 - H -2.1057852239 -0.9770534528 1.6828919767 - H -2.1069961735 -0.9783200597 -1.6829135716 - H 1.9427010665 -1.5828581546 -0.0033040249 -} - -basis=cc-pvdz -{rhf;maxit,200} -{ccsd(t);maxit,200} diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/83/input.dat b/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/83/input.dat deleted file mode 100644 index 9c16300f..00000000 --- a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/83/input.dat +++ /dev/null @@ -1,20 +0,0 @@ -*** Optimization of min3 -memory,1000,m -gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 -geomtyp=xyz - - bohr - geometry = { - 6 - arbitrary comment - C -1.3745154157 -0.0251329920 -0.0011328132 - O 1.3039475971 0.1212403693 -0.0042697774 - H -2.0696370578 1.9078256902 0.0019405872 - H -2.1121996995 -0.9814792900 1.6810545296 - H -2.1109658291 -0.9804780258 -1.6808801838 - H 1.9396462450 -1.5721078717 0.0032792476 -} - -basis=cc-pvdz -{rhf;maxit,200} -{ccsd(t);maxit,200} diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/84/input.dat b/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/84/input.dat deleted file mode 100644 index e7df3761..00000000 --- a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/84/input.dat +++ /dev/null @@ -1,20 +0,0 @@ -*** Optimization of min3 -memory,1000,m -gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 -geomtyp=xyz - - bohr - geometry = { - 6 - arbitrary comment - C -1.3715959321 -0.0241069390 0.0011401069 - O 1.3041352361 0.1234487638 0.0042896467 - H -2.0779618162 1.9079424179 -0.0021093637 - H -2.1021224963 -0.9793169297 1.6818944735 - H -2.1033213400 -0.9805908026 -1.6819152331 - H 1.9271421885 -1.5775086303 -0.0033080401 -} - -basis=cc-pvdz -{rhf;maxit,200} -{ccsd(t);maxit,200} diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/85/input.dat b/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/85/input.dat deleted file mode 100644 index 13affe15..00000000 --- a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/85/input.dat +++ /dev/null @@ -1,20 +0,0 @@ -*** Optimization of min3 -memory,1000,m -gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 -geomtyp=xyz - - bohr - geometry = { - 6 - arbitrary comment - C -1.3785485218 -0.0244582433 -0.0011317489 - O 1.3078946046 0.1179027103 -0.0042710637 - H -2.0777552764 1.9112690980 0.0019441882 - H -2.1158774728 -0.9792155870 1.6820579929 - H -2.1146313567 -0.9782218810 -1.6818828962 - H 1.9551938632 -1.5774082170 0.0032751177 -} - -basis=cc-pvdz -{rhf;maxit,200} -{ccsd(t);maxit,200} diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/86/input.dat b/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/86/input.dat deleted file mode 100644 index c0cec1fb..00000000 --- a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/86/input.dat +++ /dev/null @@ -1,20 +0,0 @@ -*** Optimization of min3 -memory,1000,m -gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 -geomtyp=xyz - - bohr - geometry = { - 6 - arbitrary comment - C -1.3750292091 -0.0232096196 0.0000004538 - O 1.3042828608 0.1253142039 0.0000002390 - H -2.0765235568 1.9092864004 -0.0000799493 - H -2.1093121979 -0.9800877240 1.6818536954 - H -2.1093051209 -0.9802189286 -1.6817815192 - H 1.9421630639 -1.5812164522 -0.0000013296 -} - -basis=cc-pvdz -{rhf;maxit,200} -{ccsd(t);maxit,200} diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/87/input.dat b/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/87/input.dat deleted file mode 100644 index 6820ed49..00000000 --- a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/87/input.dat +++ /dev/null @@ -1,20 +0,0 @@ -*** Optimization of min3 -memory,1000,m -gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 -geomtyp=xyz - - bohr - geometry = { - 6 - arbitrary comment - C -1.3751154952 -0.0253424422 0.0000002461 - O 1.3077465371 0.1160882278 0.0000003610 - H -2.0792252525 1.9099399231 -0.0000798706 - H -2.1086591274 -0.9784583338 1.6820920609 - H -2.1086521444 -0.9785896091 -1.6820199172 - H 1.9401813224 -1.5737698857 -0.0000012902 -} - -basis=cc-pvdz -{rhf;maxit,200} -{ccsd(t);maxit,200} diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/88/input.dat b/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/88/input.dat deleted file mode 100644 index 5a24204e..00000000 --- a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/88/input.dat +++ /dev/null @@ -1,20 +0,0 @@ -*** Optimization of min3 -memory,1000,m -gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 -geomtyp=xyz - - bohr - geometry = { - 6 - arbitrary comment - C -1.3756126450 -0.0231262905 0.0000004589 - O 1.3108438490 0.1275136059 0.0000002185 - H -2.0770081782 1.9085541291 -0.0000799494 - H -2.1110428329 -0.9807304324 1.6803563230 - H -2.1110357388 -0.9808615066 -1.6802841179 - H 1.9401313859 -1.5814816256 -0.0000013432 -} - -basis=cc-pvdz -{rhf;maxit,200} -{ccsd(t);maxit,200} diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/89/input.dat b/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/89/input.dat deleted file mode 100644 index 6721975c..00000000 --- a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/89/input.dat +++ /dev/null @@ -1,20 +0,0 @@ -*** Optimization of min3 -memory,1000,m -gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 -geomtyp=xyz - - bohr - geometry = { - 6 - arbitrary comment - C -1.3745152145 -0.0254369176 0.0000002409 - O 1.3011954083 0.1139004714 0.0000003805 - H -2.0787181494 1.9106632253 -0.0000798698 - H -2.1069116746 -0.9778249841 1.6835852933 - H -2.1069047095 -0.9779563897 -1.6835131792 - H 1.9421301798 -1.5734775254 -0.0000012756 -} - -basis=cc-pvdz -{rhf;maxit,200} -{ccsd(t);maxit,200} diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/9/input.dat b/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/9/input.dat deleted file mode 100644 index 60d188b2..00000000 --- a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/9/input.dat +++ /dev/null @@ -1,20 +0,0 @@ -*** Optimization of min3 -memory,1000,m -gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 -geomtyp=xyz - - bohr - geometry = { - 6 - arbitrary comment - C -1.3758639437 -0.0217777814 -0.0011334172 - O 1.3060704438 0.1199191070 -0.0042769167 - H -2.0777727872 1.9093702638 0.0019433246 - H -2.1093019680 -0.9806289643 1.6818107601 - H -2.1080684573 -0.9796251798 -1.6816378789 - H 1.9412125524 -1.5773895654 0.0032857180 -} - -basis=cc-pvdz -{rhf;maxit,200} -{ccsd(t);maxit,200} diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/90/input.dat b/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/90/input.dat deleted file mode 100644 index 1b88c8cc..00000000 --- a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/90/input.dat +++ /dev/null @@ -1,20 +0,0 @@ -*** Optimization of min3 -memory,1000,m -gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 -geomtyp=xyz - - bohr - geometry = { - 6 - arbitrary comment - C -1.3750308952 -0.0232072335 -0.0015498756 - O 1.3042809406 0.1253140351 -0.0002135177 - H -2.0765236288 1.9092869437 -0.0045172848 - H -2.1096630173 -0.9844453655 1.6848528514 - H -2.1089469855 -0.9758633012 -1.6787800882 - H 1.9421594262 -1.5812171986 0.0001995048 -} - -basis=cc-pvdz -{rhf;maxit,200} -{ccsd(t);maxit,200} diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/91/input.dat b/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/91/input.dat deleted file mode 100644 index 64fac133..00000000 --- a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/91/input.dat +++ /dev/null @@ -1,20 +0,0 @@ -*** Optimization of min3 -memory,1000,m -gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 -geomtyp=xyz - - bohr - geometry = { - 6 - arbitrary comment - C -1.3751171961 -0.0253399881 0.0015520395 - O 1.3077446802 0.1160880880 0.0002113557 - H -2.0792253843 1.9099410687 0.0043578260 - H -2.1082993227 -0.9741038295 1.6790888359 - H -2.1090046060 -0.9829467969 -1.6850197786 - H 1.9401776689 -1.5737706621 -0.0001986886 -} - -basis=cc-pvdz -{rhf;maxit,200} -{ccsd(t);maxit,200} diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/92/input.dat b/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/92/input.dat deleted file mode 100644 index cbe85212..00000000 --- a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/92/input.dat +++ /dev/null @@ -1,20 +0,0 @@ -*** Optimization of min3 -memory,1000,m -gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 -geomtyp=xyz - - bohr - geometry = { - 6 - arbitrary comment - C -1.3752525019 -0.0216982463 0.0000004751 - O 1.3053182928 0.1256875210 0.0000001986 - H -2.0760727105 1.9032501515 -0.0000796956 - H -2.1098892589 -0.9780237534 1.6857390435 - H -2.1098821450 -0.9781553068 -1.6856671026 - H 1.9420541635 -1.5811924859 -0.0000013291 -} - -basis=cc-pvdz -{rhf;maxit,200} -{ccsd(t);maxit,200} diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/93/input.dat b/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/93/input.dat deleted file mode 100644 index 351f62a7..00000000 --- a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/93/input.dat +++ /dev/null @@ -1,20 +0,0 @@ -*** Optimization of min3 -memory,1000,m -gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 -geomtyp=xyz - - bohr - geometry = { - 6 - arbitrary comment - C -1.3748936709 -0.0268574755 0.0000002250 - O 1.3067119398 0.1157192149 0.0000004012 - H -2.0796698376 1.9159748758 -0.0000801243 - H -2.1080810906 -0.9805232332 1.6782104407 - H -2.1080741441 -0.9806541600 -1.6781380616 - H 1.9402826434 -1.5737913421 -0.0000012909 -} - -basis=cc-pvdz -{rhf;maxit,200} -{ccsd(t);maxit,200} diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/94/input.dat b/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/94/input.dat deleted file mode 100644 index a1925185..00000000 --- a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/94/input.dat +++ /dev/null @@ -1,20 +0,0 @@ -*** Optimization of min3 -memory,1000,m -gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 -geomtyp=xyz - - bohr - geometry = { - 6 - arbitrary comment - C -1.3741323494 -0.0231641397 0.0000004119 - O 1.3057249154 0.1258055637 0.0000002780 - H -2.0762382281 1.9140916510 -0.0000801126 - H -2.1101413452 -0.9830034737 1.6867793671 - H -2.1101343592 -0.9831351368 -1.6867070271 - H 1.9411972065 -1.5807265845 -0.0000013273 -} - -basis=cc-pvdz -{rhf;maxit,200} -{ccsd(t);maxit,200} diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/95/input.dat b/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/95/input.dat deleted file mode 100644 index 9ebe8c2f..00000000 --- a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/95/input.dat +++ /dev/null @@ -1,20 +0,0 @@ -*** Optimization of min3 -memory,1000,m -gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 -geomtyp=xyz - - bohr - geometry = { - 6 - arbitrary comment - C -1.3760105141 -0.0253850013 0.0000002879 - O 1.3063049897 0.1156024725 0.0000003219 - H -2.0795039363 1.9051379538 -0.0000797077 - H -2.1078255293 -0.9755498249 1.6771613902 - H -2.1078184557 -0.9756806410 -1.6770894099 - H 1.9411292857 -1.5742570792 -0.0000012924 -} - -basis=cc-pvdz -{rhf;maxit,200} -{ccsd(t);maxit,200} diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/96/input.dat b/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/96/input.dat deleted file mode 100644 index 9c8b049f..00000000 --- a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/96/input.dat +++ /dev/null @@ -1,20 +0,0 @@ -*** Optimization of min3 -memory,1000,m -gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 -geomtyp=xyz - - bohr - geometry = { - 6 - arbitrary comment - C -1.3750262486 -0.0232115081 0.0008258317 - O 1.3042847483 0.1253130884 -0.0015431037 - H -2.0765260478 1.9092824258 0.0008421626 - H -2.1159757831 -0.9787825277 1.6839352377 - H -2.1026439329 -0.9815176739 -1.6796784017 - H 1.9421631041 -1.5812159245 -0.0043901366 -} - -basis=cc-pvdz -{rhf;maxit,200} -{ccsd(t);maxit,200} diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/97/input.dat b/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/97/input.dat deleted file mode 100644 index d85265be..00000000 --- a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/97/input.dat +++ /dev/null @@ -1,20 +0,0 @@ -*** Optimization of min3 -memory,1000,m -gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 -geomtyp=xyz - - bohr - geometry = { - 6 - arbitrary comment - C -1.3751125221 -0.0253443624 -0.0008218776 - O 1.3077484027 0.1160871089 0.0015500997 - H -2.0792282507 1.9099359322 -0.0010091266 - H -2.1020022740 -0.9797584777 1.6799927365 - H -2.1153108656 -0.9772830360 -1.6840980111 - H 1.9401813496 -1.5737692850 0.0043777690 -} - -basis=cc-pvdz -{rhf;maxit,200} -{ccsd(t);maxit,200} diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/98/input.dat b/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/98/input.dat deleted file mode 100644 index 0e1ba143..00000000 --- a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/98/input.dat +++ /dev/null @@ -1,20 +0,0 @@ -*** Optimization of min3 -memory,1000,m -gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 -geomtyp=xyz - - bohr - geometry = { - 6 - arbitrary comment - C -1.3755820917 -0.0223529678 0.0000004623 - O 1.3063560429 0.1247711726 0.0000002959 - H -2.0847573925 1.9110490499 -0.0000799740 - H -2.1067134066 -0.9784382387 1.6828217235 - H -2.1067060624 -0.9785695095 -1.6827496377 - H 1.9436787503 -1.5865916265 -0.0000012799 -} - -basis=cc-pvdz -{rhf;maxit,200} -{ccsd(t);maxit,200} diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/99/input.dat b/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/99/input.dat deleted file mode 100644 index 918f5a71..00000000 --- a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/99/input.dat +++ /dev/null @@ -1,20 +0,0 @@ -*** Optimization of min3 -memory,1000,m -gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 -geomtyp=xyz - - bohr - geometry = { - 6 - arbitrary comment - C -1.3745578958 -0.0261995032 0.0000002375 - O 1.3056809231 0.1166391372 0.0000003041 - H -2.0709917392 1.9081557661 -0.0000798456 - H -2.1112520929 -0.9801008112 1.6811247259 - H -2.1112453769 -0.9802320195 -1.6810524920 - H 1.9386420218 -1.5683946894 -0.0000013399 -} - -basis=cc-pvdz -{rhf;maxit,200} -{ccsd(t);maxit,200} diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/displacements.sh b/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/displacements.sh deleted file mode 100644 index f336cbe6..00000000 --- a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/displacements.sh +++ /dev/null @@ -1,32 +0,0 @@ -#!/bin/sh -#$ -q gen4.q,gen6.q,debug.q -#$ -N Concordant -#$ -S /bin/sh -#$ -cwd -#$ -t 1-157 -#$ -tc 157 - -. /etc/profile.d/modules.sh - -# Disable production of core dump files -ulimit -c 0 - -echo "" -echo "***********************************************************************" -echo " Starting job:" -echo "" -echo " Name: "$JOB_NAME -echo " ID: "$JOB_ID -echo " Hostname: "$HOSTNAME -echo " Working directory: "$SGE_O_WORKDIR -echo "" -echo " Submitted using: Concordant Modes Approach " -echo "***********************************************************************" - -# cd into individual task directory -cd $SGE_O_WORKDIR/$SGE_TASK_ID -vulcan load molpro@2010.1.67+mpi - -export NSLOTS=1 - -molpro -n $NSLOTS --nouse-logfile --no-xml-output -o output.dat input.dat \ No newline at end of file diff --git a/Example/2_Methanol/psi4/CMA_0A/energies/template.dat b/Example/2_Methanol/psi4/CMA_0A/energies/template.dat deleted file mode 100644 index 61774f2e..00000000 --- a/Example/2_Methanol/psi4/CMA_0A/energies/template.dat +++ /dev/null @@ -1,21 +0,0 @@ -# o-Benzyne preliminary computations - -memory 14 gb - -molecule { - 0 1 - units bohr -} - -set { - basis cc-pvtz - reference rhf - e_convergence 10 - d_convergence 10 - r_convergence 8 - maxiter 300 - freeze_core True -} - -e, wfn = energy('ccsd(t)', return_wfn = True) -psi4.print_out('Giraffe The Energy is %.12f \n'%(e)) diff --git a/Example/2_Methanol/psi4/CMA_0A/energies/templateInit.dat b/Example/2_Methanol/psi4/CMA_0A/energies/templateInit.dat deleted file mode 100644 index 9bef44a2..00000000 --- a/Example/2_Methanol/psi4/CMA_0A/energies/templateInit.dat +++ /dev/null @@ -1,21 +0,0 @@ -# o-Benzyne preliminary computations - -memory 14 gb - -molecule { - 0 1 - units bohr -} - -set { - basis 6-31g* - reference rhf - e_convergence 10 - d_convergence 10 - r_convergence 8 - maxiter 300 - freeze_core True -} - -e, wfn = energy('b3lyp', return_wfn = True) -psi4.print_out('Giraffe The Energy is %.12f \n'%(e)) diff --git a/Example/2_Methanol/psi4/CMA_0A/gradients/template.dat b/Example/2_Methanol/psi4/CMA_0A/gradients/template.dat deleted file mode 100644 index 61774f2e..00000000 --- a/Example/2_Methanol/psi4/CMA_0A/gradients/template.dat +++ /dev/null @@ -1,21 +0,0 @@ -# o-Benzyne preliminary computations - -memory 14 gb - -molecule { - 0 1 - units bohr -} - -set { - basis cc-pvtz - reference rhf - e_convergence 10 - d_convergence 10 - r_convergence 8 - maxiter 300 - freeze_core True -} - -e, wfn = energy('ccsd(t)', return_wfn = True) -psi4.print_out('Giraffe The Energy is %.12f \n'%(e)) diff --git a/Example/2_Methanol/psi4/CMA_0B/template.dat b/Example/2_Methanol/psi4/CMA_0B/template.dat deleted file mode 100644 index 61774f2e..00000000 --- a/Example/2_Methanol/psi4/CMA_0B/template.dat +++ /dev/null @@ -1,21 +0,0 @@ -# o-Benzyne preliminary computations - -memory 14 gb - -molecule { - 0 1 - units bohr -} - -set { - basis cc-pvtz - reference rhf - e_convergence 10 - d_convergence 10 - r_convergence 8 - maxiter 300 - freeze_core True -} - -e, wfn = energy('ccsd(t)', return_wfn = True) -psi4.print_out('Giraffe The Energy is %.12f \n'%(e)) diff --git a/LICENSE b/LICENSE new file mode 100644 index 00000000..75ea27d6 --- /dev/null +++ b/LICENSE @@ -0,0 +1,29 @@ +BSD 3-Clause License + +Copyright (c) 2022, Mitchel Lahm, Nate Kitzmiller, and Wesley D. Allen +All rights reserved. + +Redistribution and use in source and binary forms, with or without +modification, are permitted provided that the following conditions are met: + +* Redistributions of source code must retain the above copyright notice, this + list of conditions and the following disclaimer. + +* Redistributions in binary form must reproduce the above copyright notice, + this list of conditions and the following disclaimer in the documentation + and/or other materials provided with the distribution. + +* Neither the name of the copyright holder nor the names of its + contributors may be used to endorse or promote products derived from + this software without specific prior written permission. + +THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" +AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE +DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE +FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL +DAMAGES (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR +SERVICES; LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER +CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, +OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE +OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. diff --git a/MANIFEST.in b/MANIFEST.in new file mode 100644 index 00000000..1f658851 --- /dev/null +++ b/MANIFEST.in @@ -0,0 +1,11 @@ +recursive-include concordantmodes *.py +recursive-include examples + +include setup.py +include setup.cfg +include README.md +include LICENSE +include MANIFEST.in + +include versioneer.py +include concordantmodes/_version.py diff --git a/README.md b/README.md index 1ec091d4..53e47d20 100644 --- a/README.md +++ b/README.md @@ -1,6 +1,5 @@ # ConcordantModes -

Code style: black

@@ -34,8 +33,9 @@ An example is available at the following directory concordantmodes/Example/1_H2O ## Installation User must have at least: -Python version 3.5.4 -Numpy version 1.13.1 +Python version 3.7 +Numpy version 1.13.3 +qcelemental Developers must have: Pytest 7.2.0 (-c condaforge) @@ -43,10 +43,12 @@ Pytest-xdist 3.0.2 (-c condaforge) A simple way to ensure this program may be run is by creating a conda environment with the following command: -conda create --name CMA python=3.9 sympy numpy scipy +`conda create --name CMA python=3.9 sympy numpy scipy qcelemental` + +If you need to install anaconda, consult the [official website](https://www.anaconda.com/products/individual) -If you need to install anaconda, consult the official website: -https://www.anaconda.com/products/individual +Alternatively, after installing the source code, ensure `pip` is installed and run `pip install -e .` from `ConcordantModes/`. All +dependencies will be installed and `concordantmodes` will be made available as a python module. ## Quickstart Guide diff --git a/__init__.py b/__init__.py deleted file mode 100644 index e69de29b..00000000 diff --git a/__pycache__/__init__.cpython-35.pyc b/__pycache__/__init__.cpython-35.pyc deleted file mode 100644 index 99fac734..00000000 Binary files a/__pycache__/__init__.cpython-35.pyc and /dev/null differ diff --git a/__pycache__/__init__.cpython-38.pyc b/__pycache__/__init__.cpython-38.pyc deleted file mode 100644 index 006d891a..00000000 Binary files a/__pycache__/__init__.cpython-38.pyc and /dev/null differ diff --git a/__pycache__/__init__.cpython-39.pyc b/__pycache__/__init__.cpython-39.pyc deleted file mode 100644 index 0d56505c..00000000 Binary files a/__pycache__/__init__.cpython-39.pyc and /dev/null differ diff --git a/__pycache__/algorithm.cpython-35.pyc b/__pycache__/algorithm.cpython-35.pyc deleted file mode 100644 index ea0d04fc..00000000 Binary files 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b/concordantmodes/__init__.py @@ -0,0 +1,3 @@ +from . import _version + +__version__ = _version.get_versions()["version"] diff --git a/concordantmodes/_version.py b/concordantmodes/_version.py new file mode 100644 index 00000000..2edba6ca --- /dev/null +++ b/concordantmodes/_version.py @@ -0,0 +1,693 @@ +# This file helps to compute a version number in source trees obtained from +# git-archive tarball (such as those provided by githubs download-from-tag +# feature). Distribution tarballs (built by setup.py sdist) and build +# directories (produced by setup.py build) will contain a much shorter file +# that just contains the computed version number. + +# This file is released into the public domain. +# Generated by versioneer-0.28 +# https://github.com/python-versioneer/python-versioneer + +"""Git implementation of _version.py.""" + +import errno +import os +import re +import subprocess +import sys +from typing import Callable, Dict +import functools + + +def get_keywords(): + """Get the keywords needed to look up the version information.""" + # these strings will be replaced by git during git-archive. + # setup.py/versioneer.py will grep for the variable names, so they must + # each be defined on a line of their own. _version.py will just call + # get_keywords(). + git_refnames = "$Format:%d$" + git_full = "$Format:%H$" + git_date = "$Format:%ci$" + keywords = {"refnames": git_refnames, "full": git_full, "date": git_date} + return keywords + + +class VersioneerConfig: + """Container for Versioneer configuration parameters.""" + + +def get_config(): + """Create, populate and return the VersioneerConfig() object.""" + # these strings are filled in when 'setup.py versioneer' creates + # _version.py + cfg = VersioneerConfig() + cfg.VCS = "git" + cfg.style = "pep440" + cfg.tag_prefix = "" + cfg.parentdir_prefix = "None" + cfg.versionfile_source = "concordantmodes/_version.py" + cfg.verbose = False + return cfg + + +class NotThisMethod(Exception): + """Exception raised if a method is not valid for the current scenario.""" + + +LONG_VERSION_PY: Dict[str, str] = {} +HANDLERS: Dict[str, Dict[str, Callable]] = {} + + +def register_vcs_handler(vcs, method): # decorator + """Create decorator to mark a method as the handler of a VCS.""" + + def decorate(f): + """Store f in HANDLERS[vcs][method].""" + if vcs not in HANDLERS: + HANDLERS[vcs] = {} + HANDLERS[vcs][method] = f + return f + + return decorate + + +def run_command(commands, args, cwd=None, verbose=False, hide_stderr=False, env=None): + """Call the given command(s).""" + assert isinstance(commands, list) + process = None + + popen_kwargs = {} + if sys.platform == "win32": + # This hides the console window if pythonw.exe is used + startupinfo = subprocess.STARTUPINFO() + startupinfo.dwFlags |= subprocess.STARTF_USESHOWWINDOW + popen_kwargs["startupinfo"] = startupinfo + + for command in commands: + try: + dispcmd = str([command] + args) + # remember shell=False, so use git.cmd on windows, not just git + process = subprocess.Popen( + [command] + args, + cwd=cwd, + env=env, + stdout=subprocess.PIPE, + stderr=(subprocess.PIPE if hide_stderr else None), + **popen_kwargs, + ) + break + except OSError: + e = sys.exc_info()[1] + if e.errno == errno.ENOENT: + continue + if verbose: + print("unable to run %s" % dispcmd) + print(e) + return None, None + else: + if verbose: + print("unable to find command, tried %s" % (commands,)) + return None, None + stdout = process.communicate()[0].strip().decode() + if process.returncode != 0: + if verbose: + print("unable to run %s (error)" % dispcmd) + print("stdout was %s" % stdout) + return None, process.returncode + return stdout, process.returncode + + +def versions_from_parentdir(parentdir_prefix, root, verbose): + """Try to determine the version from the parent directory name. + + Source tarballs conventionally unpack into a directory that includes both + the project name and a version string. We will also support searching up + two directory levels for an appropriately named parent directory + """ + rootdirs = [] + + for _ in range(3): + dirname = os.path.basename(root) + if dirname.startswith(parentdir_prefix): + return { + "version": dirname[len(parentdir_prefix) :], + "full-revisionid": None, + "dirty": False, + "error": None, + "date": None, + } + rootdirs.append(root) + root = os.path.dirname(root) # up a level + + if verbose: + print( + "Tried directories %s but none started with prefix %s" + % (str(rootdirs), parentdir_prefix) + ) + raise NotThisMethod("rootdir doesn't start with parentdir_prefix") + + +@register_vcs_handler("git", "get_keywords") +def git_get_keywords(versionfile_abs): + """Extract version information from the given file.""" + # the code embedded in _version.py can just fetch the value of these + # keywords. When used from setup.py, we don't want to import _version.py, + # so we do it with a regexp instead. This function is not used from + # _version.py. + keywords = {} + try: + with open(versionfile_abs, "r") as fobj: + for line in fobj: + if line.strip().startswith("git_refnames ="): + mo = re.search(r'=\s*"(.*)"', line) + if mo: + keywords["refnames"] = mo.group(1) + if line.strip().startswith("git_full ="): + mo = re.search(r'=\s*"(.*)"', line) + if mo: + keywords["full"] = mo.group(1) + if line.strip().startswith("git_date ="): + mo = re.search(r'=\s*"(.*)"', line) + if mo: + keywords["date"] = mo.group(1) + except OSError: + pass + return keywords + + +@register_vcs_handler("git", "keywords") +def git_versions_from_keywords(keywords, tag_prefix, verbose): + """Get version information from git keywords.""" + if "refnames" not in keywords: + raise NotThisMethod("Short version file found") + date = keywords.get("date") + if date is not None: + # Use only the last line. Previous lines may contain GPG signature + # information. + date = date.splitlines()[-1] + + # git-2.2.0 added "%cI", which expands to an ISO-8601 -compliant + # datestamp. However we prefer "%ci" (which expands to an "ISO-8601 + # -like" string, which we must then edit to make compliant), because + # it's been around since git-1.5.3, and it's too difficult to + # discover which version we're using, or to work around using an + # older one. + date = date.strip().replace(" ", "T", 1).replace(" ", "", 1) + refnames = keywords["refnames"].strip() + if refnames.startswith("$Format"): + if verbose: + print("keywords are unexpanded, not using") + raise NotThisMethod("unexpanded keywords, not a git-archive tarball") + refs = {r.strip() for r in refnames.strip("()").split(",")} + # starting in git-1.8.3, tags are listed as "tag: foo-1.0" instead of + # just "foo-1.0". If we see a "tag: " prefix, prefer those. + TAG = "tag: " + tags = {r[len(TAG) :] for r in refs if r.startswith(TAG)} + if not tags: + # Either we're using git < 1.8.3, or there really are no tags. We use + # a heuristic: assume all version tags have a digit. The old git %d + # expansion behaves like git log --decorate=short and strips out the + # refs/heads/ and refs/tags/ prefixes that would let us distinguish + # between branches and tags. By ignoring refnames without digits, we + # filter out many common branch names like "release" and + # "stabilization", as well as "HEAD" and "master". + tags = {r for r in refs if re.search(r"\d", r)} + if verbose: + print("discarding '%s', no digits" % ",".join(refs - tags)) + if verbose: + print("likely tags: %s" % ",".join(sorted(tags))) + for ref in sorted(tags): + # sorting will prefer e.g. "2.0" over "2.0rc1" + if ref.startswith(tag_prefix): + r = ref[len(tag_prefix) :] + # Filter out refs that exactly match prefix or that don't start + # with a number once the prefix is stripped (mostly a concern + # when prefix is '') + if not re.match(r"\d", r): + continue + if verbose: + print("picking %s" % r) + return { + "version": r, + "full-revisionid": keywords["full"].strip(), + "dirty": False, + "error": None, + "date": date, + } + # no suitable tags, so version is "0+unknown", but full hex is still there + if verbose: + print("no suitable tags, using unknown + full revision id") + return { + "version": "0+unknown", + "full-revisionid": keywords["full"].strip(), + "dirty": False, + "error": "no suitable tags", + "date": None, + } + + +@register_vcs_handler("git", "pieces_from_vcs") +def git_pieces_from_vcs(tag_prefix, root, verbose, runner=run_command): + """Get version from 'git describe' in the root of the source tree. + + This only gets called if the git-archive 'subst' keywords were *not* + expanded, and _version.py hasn't already been rewritten with a short + version string, meaning we're inside a checked out source tree. + """ + GITS = ["git"] + if sys.platform == "win32": + GITS = ["git.cmd", "git.exe"] + + # GIT_DIR can interfere with correct operation of Versioneer. + # It may be intended to be passed to the Versioneer-versioned project, + # but that should not change where we get our version from. + env = os.environ.copy() + env.pop("GIT_DIR", None) + runner = functools.partial(runner, env=env) + + _, rc = runner(GITS, ["rev-parse", "--git-dir"], cwd=root, hide_stderr=not verbose) + if rc != 0: + if verbose: + print("Directory %s not under git control" % root) + raise NotThisMethod("'git rev-parse --git-dir' returned error") + + # if there is a tag matching tag_prefix, this yields TAG-NUM-gHEX[-dirty] + # if there isn't one, this yields HEX[-dirty] (no NUM) + describe_out, rc = runner( + GITS, + [ + "describe", + "--tags", + "--dirty", + "--always", + "--long", + "--match", + f"{tag_prefix}[[:digit:]]*", + ], + cwd=root, + ) + # --long was added in git-1.5.5 + if describe_out is None: + raise NotThisMethod("'git describe' failed") + describe_out = describe_out.strip() + full_out, rc = runner(GITS, ["rev-parse", "HEAD"], cwd=root) + if full_out is None: + raise NotThisMethod("'git rev-parse' failed") + full_out = full_out.strip() + + pieces = {} + pieces["long"] = full_out + pieces["short"] = full_out[:7] # maybe improved later + pieces["error"] = None + + branch_name, rc = runner(GITS, ["rev-parse", "--abbrev-ref", "HEAD"], cwd=root) + # --abbrev-ref was added in git-1.6.3 + if rc != 0 or branch_name is None: + raise NotThisMethod("'git rev-parse --abbrev-ref' returned error") + branch_name = branch_name.strip() + + if branch_name == "HEAD": + # If we aren't exactly on a branch, pick a branch which represents + # the current commit. If all else fails, we are on a branchless + # commit. + branches, rc = runner(GITS, ["branch", "--contains"], cwd=root) + # --contains was added in git-1.5.4 + if rc != 0 or branches is None: + raise NotThisMethod("'git branch --contains' returned error") + branches = branches.split("\n") + + # Remove the first line if we're running detached + if "(" in branches[0]: + branches.pop(0) + + # Strip off the leading "* " from the list of branches. + branches = [branch[2:] for branch in branches] + if "master" in branches: + branch_name = "master" + elif not branches: + branch_name = None + else: + # Pick the first branch that is returned. Good or bad. + branch_name = branches[0] + + pieces["branch"] = branch_name + + # parse describe_out. It will be like TAG-NUM-gHEX[-dirty] or HEX[-dirty] + # TAG might have hyphens. + git_describe = describe_out + + # look for -dirty suffix + dirty = git_describe.endswith("-dirty") + pieces["dirty"] = dirty + if dirty: + git_describe = git_describe[: git_describe.rindex("-dirty")] + + # now we have TAG-NUM-gHEX or HEX + + if "-" in git_describe: + # TAG-NUM-gHEX + mo = re.search(r"^(.+)-(\d+)-g([0-9a-f]+)$", git_describe) + if not mo: + # unparsable. Maybe git-describe is misbehaving? + pieces["error"] = "unable to parse git-describe output: '%s'" % describe_out + return pieces + + # tag + full_tag = mo.group(1) + if not full_tag.startswith(tag_prefix): + if verbose: + fmt = "tag '%s' doesn't start with prefix '%s'" + print(fmt % (full_tag, tag_prefix)) + pieces["error"] = "tag '%s' doesn't start with prefix '%s'" % ( + full_tag, + tag_prefix, + ) + return pieces + pieces["closest-tag"] = full_tag[len(tag_prefix) :] + + # distance: number of commits since tag + pieces["distance"] = int(mo.group(2)) + + # commit: short hex revision ID + pieces["short"] = mo.group(3) + + else: + # HEX: no tags + pieces["closest-tag"] = None + out, rc = runner(GITS, ["rev-list", "HEAD", "--left-right"], cwd=root) + pieces["distance"] = len(out.split()) # total number of commits + + # commit date: see ISO-8601 comment in git_versions_from_keywords() + date = runner(GITS, ["show", "-s", "--format=%ci", "HEAD"], cwd=root)[0].strip() + # Use only the last line. Previous lines may contain GPG signature + # information. + date = date.splitlines()[-1] + pieces["date"] = date.strip().replace(" ", "T", 1).replace(" ", "", 1) + + return pieces + + +def plus_or_dot(pieces): + """Return a + if we don't already have one, else return a .""" + if "+" in pieces.get("closest-tag", ""): + return "." + return "+" + + +def render_pep440(pieces): + """Build up version string, with post-release "local version identifier". + + Our goal: TAG[+DISTANCE.gHEX[.dirty]] . Note that if you + get a tagged build and then dirty it, you'll get TAG+0.gHEX.dirty + + Exceptions: + 1: no tags. git_describe was just HEX. 0+untagged.DISTANCE.gHEX[.dirty] + """ + if pieces["closest-tag"]: + rendered = pieces["closest-tag"] + if pieces["distance"] or pieces["dirty"]: + rendered += plus_or_dot(pieces) + rendered += "%d.g%s" % (pieces["distance"], pieces["short"]) + if pieces["dirty"]: + rendered += ".dirty" + else: + # exception #1 + rendered = "0+untagged.%d.g%s" % (pieces["distance"], pieces["short"]) + if pieces["dirty"]: + rendered += ".dirty" + return rendered + + +def render_pep440_branch(pieces): + """TAG[[.dev0]+DISTANCE.gHEX[.dirty]] . + + The ".dev0" means not master branch. Note that .dev0 sorts backwards + (a feature branch will appear "older" than the master branch). + + Exceptions: + 1: no tags. 0[.dev0]+untagged.DISTANCE.gHEX[.dirty] + """ + if pieces["closest-tag"]: + rendered = pieces["closest-tag"] + if pieces["distance"] or pieces["dirty"]: + if pieces["branch"] != "master": + rendered += ".dev0" + rendered += plus_or_dot(pieces) + rendered += "%d.g%s" % (pieces["distance"], pieces["short"]) + if pieces["dirty"]: + rendered += ".dirty" + else: + # exception #1 + rendered = "0" + if pieces["branch"] != "master": + rendered += ".dev0" + rendered += "+untagged.%d.g%s" % (pieces["distance"], pieces["short"]) + if pieces["dirty"]: + rendered += ".dirty" + return rendered + + +def pep440_split_post(ver): + """Split pep440 version string at the post-release segment. + + Returns the release segments before the post-release and the + post-release version number (or -1 if no post-release segment is present). + """ + vc = str.split(ver, ".post") + return vc[0], int(vc[1] or 0) if len(vc) == 2 else None + + +def render_pep440_pre(pieces): + """TAG[.postN.devDISTANCE] -- No -dirty. + + Exceptions: + 1: no tags. 0.post0.devDISTANCE + """ + if pieces["closest-tag"]: + if pieces["distance"]: + # update the post release segment + tag_version, post_version = pep440_split_post(pieces["closest-tag"]) + rendered = tag_version + if post_version is not None: + rendered += ".post%d.dev%d" % (post_version + 1, pieces["distance"]) + else: + rendered += ".post0.dev%d" % (pieces["distance"]) + else: + # no commits, use the tag as the version + rendered = pieces["closest-tag"] + else: + # exception #1 + rendered = "0.post0.dev%d" % pieces["distance"] + return rendered + + +def render_pep440_post(pieces): + """TAG[.postDISTANCE[.dev0]+gHEX] . + + The ".dev0" means dirty. Note that .dev0 sorts backwards + (a dirty tree will appear "older" than the corresponding clean one), + but you shouldn't be releasing software with -dirty anyways. + + Exceptions: + 1: no tags. 0.postDISTANCE[.dev0] + """ + if pieces["closest-tag"]: + rendered = pieces["closest-tag"] + if pieces["distance"] or pieces["dirty"]: + rendered += ".post%d" % pieces["distance"] + if pieces["dirty"]: + rendered += ".dev0" + rendered += plus_or_dot(pieces) + rendered += "g%s" % pieces["short"] + else: + # exception #1 + rendered = "0.post%d" % pieces["distance"] + if pieces["dirty"]: + rendered += ".dev0" + rendered += "+g%s" % pieces["short"] + return rendered + + +def render_pep440_post_branch(pieces): + """TAG[.postDISTANCE[.dev0]+gHEX[.dirty]] . + + The ".dev0" means not master branch. + + Exceptions: + 1: no tags. 0.postDISTANCE[.dev0]+gHEX[.dirty] + """ + if pieces["closest-tag"]: + rendered = pieces["closest-tag"] + if pieces["distance"] or pieces["dirty"]: + rendered += ".post%d" % pieces["distance"] + if pieces["branch"] != "master": + rendered += ".dev0" + rendered += plus_or_dot(pieces) + rendered += "g%s" % pieces["short"] + if pieces["dirty"]: + rendered += ".dirty" + else: + # exception #1 + rendered = "0.post%d" % pieces["distance"] + if pieces["branch"] != "master": + rendered += ".dev0" + rendered += "+g%s" % pieces["short"] + if pieces["dirty"]: + rendered += ".dirty" + return rendered + + +def render_pep440_old(pieces): + """TAG[.postDISTANCE[.dev0]] . + + The ".dev0" means dirty. + + Exceptions: + 1: no tags. 0.postDISTANCE[.dev0] + """ + if pieces["closest-tag"]: + rendered = pieces["closest-tag"] + if pieces["distance"] or pieces["dirty"]: + rendered += ".post%d" % pieces["distance"] + if pieces["dirty"]: + rendered += ".dev0" + else: + # exception #1 + rendered = "0.post%d" % pieces["distance"] + if pieces["dirty"]: + rendered += ".dev0" + return rendered + + +def render_git_describe(pieces): + """TAG[-DISTANCE-gHEX][-dirty]. + + Like 'git describe --tags --dirty --always'. + + Exceptions: + 1: no tags. HEX[-dirty] (note: no 'g' prefix) + """ + if pieces["closest-tag"]: + rendered = pieces["closest-tag"] + if pieces["distance"]: + rendered += "-%d-g%s" % (pieces["distance"], pieces["short"]) + else: + # exception #1 + rendered = pieces["short"] + if pieces["dirty"]: + rendered += "-dirty" + return rendered + + +def render_git_describe_long(pieces): + """TAG-DISTANCE-gHEX[-dirty]. + + Like 'git describe --tags --dirty --always -long'. + The distance/hash is unconditional. + + Exceptions: + 1: no tags. HEX[-dirty] (note: no 'g' prefix) + """ + if pieces["closest-tag"]: + rendered = pieces["closest-tag"] + rendered += "-%d-g%s" % (pieces["distance"], pieces["short"]) + else: + # exception #1 + rendered = pieces["short"] + if pieces["dirty"]: + rendered += "-dirty" + return rendered + + +def render(pieces, style): + """Render the given version pieces into the requested style.""" + if pieces["error"]: + return { + "version": "unknown", + "full-revisionid": pieces.get("long"), + "dirty": None, + "error": pieces["error"], + "date": None, + } + + if not style or style == "default": + style = "pep440" # the default + + if style == "pep440": + rendered = render_pep440(pieces) + elif style == "pep440-branch": + rendered = render_pep440_branch(pieces) + elif style == "pep440-pre": + rendered = render_pep440_pre(pieces) + elif style == "pep440-post": + rendered = render_pep440_post(pieces) + elif style == "pep440-post-branch": + rendered = render_pep440_post_branch(pieces) + elif style == "pep440-old": + rendered = render_pep440_old(pieces) + elif style == "git-describe": + rendered = render_git_describe(pieces) + elif style == "git-describe-long": + rendered = render_git_describe_long(pieces) + else: + raise ValueError("unknown style '%s'" % style) + + return { + "version": rendered, + "full-revisionid": pieces["long"], + "dirty": pieces["dirty"], + "error": None, + "date": pieces.get("date"), + } + + +def get_versions(): + """Get version information or return default if unable to do so.""" + # I am in _version.py, which lives at ROOT/VERSIONFILE_SOURCE. If we have + # __file__, we can work backwards from there to the root. Some + # py2exe/bbfreeze/non-CPython implementations don't do __file__, in which + # case we can only use expanded keywords. + + cfg = get_config() + verbose = cfg.verbose + + try: + return git_versions_from_keywords(get_keywords(), cfg.tag_prefix, verbose) + except NotThisMethod: + pass + + try: + root = os.path.realpath(__file__) + # versionfile_source is the relative path from the top of the source + # tree (where the .git directory might live) to this file. Invert + # this to find the root from __file__. + for _ in cfg.versionfile_source.split("/"): + root = os.path.dirname(root) + except NameError: + return { + "version": "0+unknown", + "full-revisionid": None, + "dirty": None, + "error": "unable to find root of source tree", + "date": None, + } + + try: + pieces = git_pieces_from_vcs(cfg.tag_prefix, root, verbose) + return render(pieces, cfg.style) + except NotThisMethod: + pass + + try: + if cfg.parentdir_prefix: + return versions_from_parentdir(cfg.parentdir_prefix, root, verbose) + except NotThisMethod: + pass + + return { + "version": "0+unknown", + "full-revisionid": None, + "dirty": None, + "error": "unable to compute version", + "date": None, + } diff --git a/algorithm.py b/concordantmodes/algorithm.py similarity index 96% rename from algorithm.py rename to concordantmodes/algorithm.py index 6764c8d8..bc9b647a 100644 --- a/algorithm.py +++ b/concordantmodes/algorithm.py @@ -62,7 +62,7 @@ def coupling_diagnostic(self, a, initial_fc, tolerance): indices = [] diag = np.zeros((a, a)) # with open("S_p.npy", "rb") as x: - # S = np.load(x) + # S = np.load(x) for x in range(a): for y in range(a): if x == y: @@ -73,7 +73,7 @@ def coupling_diagnostic(self, a, initial_fc, tolerance): diag = np.absolute(diag) print(diag) # with open("D.npy", "wb") as q: - # np.save(q, diag) + # np.save(q, diag) # diag[np.abs(diag) < 1e-31] = 1e-30 data = np.abs(diag) hist, bin_edges = np.histogram(data, bins=a) @@ -86,6 +86,6 @@ def coupling_diagnostic(self, a, initial_fc, tolerance): indices_new.append(index) indices = indices_new # if self.options.clean_house: - # os.system("rm D.npy S_p.npy") + # os.system("rm D.npy S_p.npy") return indices diff --git a/cma.py b/concordantmodes/cma.py similarity index 92% rename from cma.py rename to concordantmodes/cma.py index abe69136..06c2118a 100644 --- a/cma.py +++ b/concordantmodes/cma.py @@ -122,16 +122,16 @@ def run(self): deriv_level=self.options.deriv_level_init, ) init_disp.run() - + prog_init = self.options.program_init prog_name_init = prog_init.split("@")[0] if self.options.gen_disps_init: - if os.path.exists(rootdir + '/DispsInit'): - if os.path.exists(rootdir + '/oldDispsInit'): - shutil.rmtree(rootdir + '/oldDispsInit') - shutil.copytree(rootdir + '/DispsInit',rootdir + '/oldDispsInit') - shutil.rmtree(rootdir + '/DispsInit') + if os.path.exists(rootdir + "/DispsInit"): + if os.path.exists(rootdir + "/oldDispsInit"): + shutil.rmtree(rootdir + "/oldDispsInit") + shutil.copytree(rootdir + "/DispsInit", rootdir + "/oldDispsInit") + shutil.rmtree(rootdir + "/DispsInit") dir_obj_init = DirectoryTree( prog_name_init, @@ -149,11 +149,15 @@ def run(self): dir_obj_init.run() if not self.options.calc_init: - print("The initial displacements have been generated, now they must be run locally.") + print( + "The initial displacements have been generated, now they must be run locally." + ) raise RuntimeError else: - if not os.path.exists(rootdir + '/DispsInit'): - print("You need to have a DispsInit directory already present if you want to proceed under current conditions!") + if not os.path.exists(rootdir + "/DispsInit"): + print( + "You need to have a DispsInit directory already present if you want to proceed under current conditions!" + ) raise RuntimeError os.chdir(rootdir + "/DispsInit") @@ -204,7 +208,7 @@ def run(self): self.options.molly_regex_init, self.options.success_regex_init, deriv_level=self.options.deriv_level_init, - #disp_sym = init_disp.disp_sym + # disp_sym = init_disp.disp_sym ) reap_obj_init.run() @@ -219,7 +223,7 @@ def run(self): p_array_init = np.zeros(np.eye(len(eigs_init)).shape) m_array_init = np.zeros(np.eye(len(eigs_init)).shape) ref_en_init = None - + # Need to convert this array here from cartesians to internals using projected A-tensor for i in indices: grad_s_vec = SVectors( @@ -273,7 +277,7 @@ def run(self): F = np.dot(self.TED_obj.proj.T, np.dot(F, self.TED_obj.proj)) if self.options.coords != "ZMAT": g_mat.G = np.dot(self.TED_obj.proj.T, np.dot(g_mat.G, self.TED_obj.proj)) - + # Run the GF matrix method with the internal F-Matrix and computed G-Matrix! print("Initial Frequencies:") init_GF = GFMethod( @@ -305,7 +309,6 @@ def run(self): ) TED_GF.run() - # S = TED_GF.S initial_fc = TED_GF.eig_v eigs = len(TED_GF.S) @@ -321,7 +324,7 @@ def run(self): self.zmat_obj, self.options, self.zmat_obj.variable_dictionary_final ) s_vec.run(self.zmat_obj.cartesians_final, False, proj=self.TED_obj.proj) - + transf_disp = TransfDisp( s_vec, self.zmat_obj, @@ -350,11 +353,11 @@ def run(self): prog = self.options.program progname = prog.split("@")[0] if self.options.gen_disps: - if os.path.exists(rootdir+'Disps'): - if os.path.exists(rootdir + '/oldDisps'): - shutil.rmtree(rootdir + '/oldDisps') - shutil.copytree(rootdir + '/Disps',rootdir + '/oldDisps') - shutil.rmtree(rootdir + '/Disps') + if os.path.exists(rootdir + "Disps"): + if os.path.exists(rootdir + "/oldDisps"): + shutil.rmtree(rootdir + "/oldDisps") + shutil.copytree(rootdir + "/Disps", rootdir + "/oldDisps") + shutil.rmtree(rootdir + "/Disps") dir_obj = DirectoryTree( progname, self.zmat_obj, @@ -368,17 +371,21 @@ def run(self): "Disps", ) dir_obj.run() - + if not self.options.calc: - print("The displacements have been generated, now they must be run locally.") + print( + "The displacements have been generated, now they must be run locally." + ) raise RuntimeError else: - if not os.path.exists(rootdir + '/Disps'): - print("You need to have a Disps directory already present if you want to proceed under current conditions!") + if not os.path.exists(rootdir + "/Disps"): + print( + "You need to have a Disps directory already present if you want to proceed under current conditions!" + ) raise RuntimeError - + os.chdir(rootdir + "/Disps") - + if self.options.calc: disp_list = [] for i in os.listdir(rootdir + "/Disps"): @@ -431,7 +438,7 @@ def run(self): self.options.gradient_regex, self.options.molly_regex_init, self.options.success_regex, - #disp_sym = transf_disp.disp_sym + # disp_sym = transf_disp.disp_sym ) reap_obj.run() @@ -458,18 +465,18 @@ def run(self): g_mat = GMatrix(self.zmat_obj, s_vec, self.options) g_mat.run() - + if self.options.coords != "ZMAT": g_mat.G = np.dot(self.TED_obj.proj.T, np.dot(g_mat.G, self.TED_obj.proj)) - + self.G = np.dot(np.dot(transf_disp.eig_inv, g_mat.G), transf_disp.eig_inv.T) self.G[np.abs(self.G) < self.options.tol] = 0 - + if self.options.benchmark_full: cma = True else: cma = False - + # Final GF Matrix run print("Final Frequencies:") final_GF = GFMethod( @@ -519,11 +526,11 @@ def run(self): self.options.units, ) cart_conv.run() - - #if mol2.size != 0: - # print('I cant believe its not CMA1!') + + # if mol2.size != 0: + # print('I cant believe its not CMA1!') # if self.options.rmsd: - # + # # rmsd_geom = RMSD() # rmsd_geom.run(mol1,mol2) @@ -626,9 +633,9 @@ def run(self): print("printing algo indices", algo.indices) diagnostic_indices = algo.indices # with open("L_full.npy", "rb") as w: - # L_full = np.load(w) + # L_full = np.load(w) # with open("L_0.npy", "rb") as x: - # L_0 = np.load(x) + # L_0 = np.load(x) # L_inv = LA.inv(L_full) # S = np.dot(L_inv, L_0) @@ -670,7 +677,7 @@ def run(self): print("////////////////////////////////////////////") self.TED_obj.run(np.dot(init_GF.L, final_GF.L), final_GF.freq) # if self.options.clean_house: - # os.system("rm L_full.npy") + # os.system("rm L_full.npy") # This code prints out the frequencies in order of energy as well # as the ZPVE in several different units. @@ -684,9 +691,9 @@ def run(self): + " (hartrees) " ) # if self.options.clean_house: - # os.system("rm L_0.npy L_full.npy S.npy Full_fc_levelB.npy") + # os.system("rm L_0.npy L_full.npy S.npy Full_fc_levelB.npy") # if self.options.clean_house: - # os.system("rm S_p.npy") - # path = os.getcwd() + "/L_full.npy" - # if os.path.isfile(path): - # os.system("rm L_full.npy") + # os.system("rm S_p.npy") + # path = os.getcwd() + "/L_full.npy" + # if os.path.isfile(path): + # os.system("rm L_full.npy") diff --git a/directory_tree.py b/concordantmodes/directory_tree.py similarity index 100% rename from directory_tree.py rename to concordantmodes/directory_tree.py diff --git a/f_convert.py b/concordantmodes/f_convert.py similarity index 100% rename from f_convert.py rename to concordantmodes/f_convert.py diff --git a/f_read.py b/concordantmodes/f_read.py similarity index 100% rename from f_read.py rename to concordantmodes/f_read.py diff --git a/force_constant.py b/concordantmodes/force_constant.py similarity index 97% rename from force_constant.py rename to concordantmodes/force_constant.py index 0b3a1287..cff40ec3 100644 --- a/force_constant.py +++ b/concordantmodes/force_constant.py @@ -65,9 +65,9 @@ def first_deriv(self): # Functions for computing the diagonal and off-diagonal force constants def diag_fc(self, e_p, e_m, e_r, disp): - fc = (e_p - 2 * e_r + e_m) / (disp ** 2) + fc = (e_p - 2 * e_r + e_m) / (disp**2) return fc def off_diag_fc(self, e_pp, e_pi, e_pj, e_mi, e_mj, e_mm, e_r, disp): - fc = (e_pp - e_pi - e_pj + 2 * e_r - e_mi - e_mj + e_mm) / (2 * (disp ** 2)) + fc = (e_pp - e_pi - e_pj + 2 * e_r - e_mi - e_mj + e_mm) / (2 * (disp**2)) return fc diff --git a/g_matrix.py b/concordantmodes/g_matrix.py similarity index 100% rename from g_matrix.py rename to concordantmodes/g_matrix.py diff --git a/gf_method.py b/concordantmodes/gf_method.py similarity index 91% rename from gf_method.py rename to concordantmodes/gf_method.py index ce02fadb..cc090766 100644 --- a/gf_method.py +++ b/concordantmodes/gf_method.py @@ -38,17 +38,17 @@ def run(self): self.L_p = L_p # make sure the correct "primed" or unprimed version is being saved in each instance # if self.cma: - # with open("L_full.npy", "wb") as z: - # np.save(z, L) + # with open("L_full.npy", "wb") as z: + # np.save(z, L) # # if self.cma == False: # # with open("L_intermediate.npy", "wb") as z: # # np.save(z, L) # if self.cma is None: - # with open("L_0.npy", "wb") as z: - # np.save(z, L) + # with open("L_0.npy", "wb") as z: + # np.save(z, L) # if self.cma == "init": - # with open("S_p.npy", "wb") as z: - # np.save(z, S_p) + # with open("S_p.npy", "wb") as z: + # np.save(z, S_p) # Construct the normal mode overlap matrix. Will be useful for off-diagonal diagnostics. L = np.absolute(np.real(self.L)) L_inv = LA.inv(L) @@ -64,8 +64,8 @@ def run(self): self.freq[i] = np.real(self.freq[i]) else: self.freq[i] = -np.imag(self.freq[i]) - - # # This seems to fix the constant warning I get about casting out imaginary values from the complex numbers, + + # # This seems to fix the constant warning I get about casting out imaginary values from the complex numbers, # # however I will need to test it on transition states to see if it captures the imaginary frequencies. # self.freq = np.real(self.freq) # print(self.freq) diff --git a/int2cart.py b/concordantmodes/int2cart.py similarity index 99% rename from int2cart.py rename to concordantmodes/int2cart.py index 30363592..1da99036 100644 --- a/int2cart.py +++ b/concordantmodes/int2cart.py @@ -2,6 +2,7 @@ from numpy import linalg as LA from . import masses + class Int2Cart(object): def __init__(self, zmat, var_dict): self.zmat = zmat diff --git a/masses.py b/concordantmodes/masses.py similarity index 100% rename from masses.py rename to concordantmodes/masses.py diff --git a/options.py b/concordantmodes/options.py similarity index 95% rename from options.py rename to concordantmodes/options.py index 66d4ee05..eb1b53bc 100644 --- a/options.py +++ b/concordantmodes/options.py @@ -19,8 +19,8 @@ def __init__(self, **kwargs): self.disp_tol = kwargs.pop("disp_tol", 0.0001) self.energy_regex = kwargs.pop("energy_regex", "") self.energy_regex_init = kwargs.pop("energy_regex_init", "") - self.gen_disps = kwargs.pop("gen_disps",True) - self.gen_disps_init = kwargs.pop("gen_disps_init",True) + self.gen_disps = kwargs.pop("gen_disps", True) + self.gen_disps_init = kwargs.pop("gen_disps_init", True) self.geom_check = kwargs.pop("geom_check", False) self.gradient_regex = kwargs.pop("gradient_regex", "") self.man_proj = kwargs.pop("man_proj", False) diff --git a/reap.py b/concordantmodes/reap.py similarity index 85% rename from reap.py rename to concordantmodes/reap.py index 336b6ef2..d62c5a93 100644 --- a/reap.py +++ b/concordantmodes/reap.py @@ -46,8 +46,8 @@ def run(self): else: grad_regex1 = re.compile(self.gradient_regex[0]) grad_regex2 = re.compile(self.gradient_regex[1]) - #molly_regex1 = re.compile(self.molly_regex[0]) - #molly_regex2 = re.compile(self.molly_regex[1]) + # molly_regex1 = re.compile(self.molly_regex[0]) + # molly_regex2 = re.compile(self.molly_regex[1]) eigs = self.eigs if type(eigs) == int: size = eigs @@ -98,7 +98,15 @@ def run(self): ) # print(energy) rel = energy - ref_en - print("Relative plus " + "{:4d}".format(direc) + "{:4d}".format(i) + " " + "{:4d}".format(j) + ": " + "{: 10.9f}".format(rel)) + print( + "Relative plus " + + "{:4d}".format(direc) + + "{:4d}".format(i) + + " " + + "{:4d}".format(j) + + ": " + + "{: 10.9f}".format(rel) + ) rel_en_p[i, j] = rel relative_energies.append([(i, j), "plus", rel, direc]) absolute_energies.append([(i, j), "plus", energy, direc]) @@ -117,7 +125,15 @@ def run(self): # print(energy) rel = energy - ref_en # print("Relative minus " + str(i) + " " + str(j) + ": " + "{:10.6f}".format(rel)) - print("Relative minus " + "{:4d}".format(direc + 1) + "{:4d}".format(i) + " " + "{:4d}".format(j) + ": " + "{: 10.9f}".format(rel)) + print( + "Relative minus " + + "{:4d}".format(direc + 1) + + "{:4d}".format(i) + + " " + + "{:4d}".format(j) + + ": " + + "{: 10.9f}".format(rel) + ) rel_en_m[i, j] = rel relative_energies.append([(i, j), "minus", rel, direc + 1]) absolute_energies.append([(i, j), "minus", energy, direc + 1]) @@ -139,22 +155,22 @@ def run(self): print(rel_en_m) os.chdir("..") # if self.options.printout_rel_e: - # auxiliary = "" - # header = "Index, relative energy, directory \n" - # print(json.dumps(energy)) - # with open("auxiliary", "a") as file: - # file.seek(0) - # file.truncate() - # file.writelines(header) - # for energy in print_en: - # with open("auxiliary", "a") as file: - # file.writelines(str(energy) + "\n") + # auxiliary = "" + # header = "Index, relative energy, directory \n" + # print(json.dumps(energy)) + # with open("auxiliary", "a") as file: + # file.seek(0) + # file.truncate() + # file.writelines(header) + # for energy in print_en: + # with open("auxiliary", "a") as file: + # file.writelines(str(energy) + "\n") else: indices = self.indices p_grad_array = np.array([]) m_grad_array = np.array([]) Sum = 0 - #print(indices) + # print(indices) for index in indices: grad = self.reap_gradients( 2 * index + 1 - Sum, grad_regex1, grad_regex2 @@ -173,33 +189,33 @@ def run(self): self.p_grad_array = p_grad_array.reshape((-1, len(grad))) self.m_grad_array = m_grad_array.reshape((-1, len(grad))) os.chdir("..") - + def reap_molly(self, direc, molly1_regex, molly2_regex): os.chdir("./" + str(direc)) with open("output.dat", "r") as file: datta = file.read() - #try to grab init geom + # try to grab init geom initmolreg = r"\s*\{([^}]+)\}" reggie = re.compile(initmolreg) initmol = re.findall(initmolreg, datta) - initmol = initmol[0].split('\n') + initmol = initmol[0].split("\n") label_xyz = r"(\s*.*(\s*-?\d+\.\d+){3})+" molly_init = np.array([]) - insertion = [] - c = 0 + insertion = [] + c = 0 for x, line in enumerate(initmol): if re.search(label_xyz, line): if re.search(r"\s*[xX]", line): insertion.append(succ) - else: + else: re.search(label_xyz, line) temp = line.split()[-3:] molly_init = np.append(molly_init, np.array(temp)) c += 1 - + molly_init = molly_init.astype("float64") - molly_init = np.split(molly_init, len(molly_init)/3) - + molly_init = np.split(molly_init, len(molly_init) / 3) + with open("output.dat", "r") as file: data = file.readlines() for i in range(len(data)): @@ -218,14 +234,14 @@ def reap_molly(self, direc, molly1_regex, molly2_regex): if re.search(label_xyz, line): temp = line.split()[-3:] molly_array = np.append(molly_array, np.array(temp)) - + molly_array = molly_array.astype("float64") - molly_array = np.split(molly_array, len(molly_array)/3) + molly_array = np.split(molly_array, len(molly_array) / 3) rearrange = [] for i, initial in enumerate(molly_init): for j, final in enumerate(molly_array): if sum(np.abs(initial - final)) < 1e-6: - + rearrange.append(j) os.chdir("..") return rearrange, insertion @@ -251,7 +267,7 @@ def reap_energies(self, direc, success_regex, energy_regex): return energy - #def reap_gradients(self, direc, grad_regex1, grad_regex2, shuffle,insertion): + # def reap_gradients(self, direc, grad_regex1, grad_regex2, shuffle,insertion): def reap_gradients(self, direc, grad_regex1, grad_regex2): os.chdir("./" + str(direc)) grad_array = [] @@ -274,14 +290,14 @@ def reap_gradients(self, direc, grad_regex1, grad_regex2): grad_array.append(temp) grad_array = np.array(grad_array) grad_array = grad_array.astype("float64") - #grad_array = grad_array[shuffle] - #if len(insertion) > 0: + # grad_array = grad_array[shuffle] + # if len(insertion) > 0: # counter = 0 # for x in insertion: # grad_array = np.insert(grad_array, x, [0.0, 0.0, 0.0], axis = 0) # counter += 1 # grad_array = np.reshape(grad_array, (-1, 3)) - grad_array = grad_array.flatten() + grad_array = grad_array.flatten() if not grad1: print("Gradient failed at " + os.getcwd()) raise RuntimeError diff --git a/concordantmodes/rmsd.py b/concordantmodes/rmsd.py new file mode 100644 index 00000000..2aa160fa --- /dev/null +++ b/concordantmodes/rmsd.py @@ -0,0 +1,572 @@ +import numpy as np +from copy import copy +import scipy.linalg as la +import time + + +class RMSD(object): + def __init__(self): + print("Nothing to init") + + # computes the moment of inertia given a molecule and the axis + + def compute_IAB(self, mol1, mol2, n): + iab = np.zeros((3, 3)) + for a in range(0, 3): + for b in range(0, 3): + if a == b: + kron = 1 + else: + kron = 0 + for k in range(0, n): + iab[a, b] += ( + mol1[k, 0] * mol2[k, 0] + + mol1[k, 1] * mol2[k, 1] + + mol1[k, 2] * mol2[k, 2] + ) * kron - mol1[k, a] * mol2[k, b] + return iab + + # locate centroid of molecule + + def centroid(self, mol, n): + cent = 0 + for i, x in enumerate(mol): + cent += x + cent = cent / n + return cent + + # translate centroid of molecule to origin + + def translate(self, mol, n): + molt = np.zeros((n, 3)) + mol_cent = self.centroid(mol, n) + for i, x in enumerate(mol): + molt[i] = x - mol_cent + return molt + + # compute mixed inertia tensor + + def compute_QAB(self, iab): + qab = np.array( + [ + [iab[0, 0], iab[0, 1], iab[0, 2], iab[1, 2]], + [iab[1, 0], iab[1, 1], iab[1, 2], iab[2, 0]], + [iab[2, 0], iab[2, 1], iab[2, 2], iab[0, 1]], + [-iab[2, 1], -iab[0, 2], -iab[1, 0], 0], + ] + ) + return qab + + # the whole point of this code, minimize this + + def compute_SminX(self, mol1, mol2, qab, n): + SminX = 0 + for k in range(0, n): + SminX += (np.linalg.norm(mol1[k] - mol2[k])) ** 2 + w, v = np.linalg.eig(qab + qab.T) + ind = np.argmin(w) + SminX += 2 * w[ind] + return SminX + + # compute moments of inertia + + def compute_moi(self, mol, n): + mxx, myy, mzz = 0.0, 0.0, 0.0 + for k in range(0, n): + mxx += mol[k, 0] ** 2 + myy += mol[k, 1] ** 2 + mzz += mol[k, 2] ** 2 + return mxx, myy, mzz + + # compute products of intertia + + def compute_poi(self, mol, n): + mxy, mxz, myz = 0.0, 0.0, 0.0 + for k in range(0, n): + mxy += mol[k, 0] * mol[k, 1] + mxz += mol[k, 0] * mol[k, 2] + myz += mol[k, 1] * mol[k, 2] + return mxy, mxz, myz + + # check signs of x, y, and z coordinates + + def sign_check(self, mol1_rot, mol2_rot): + s12 = [0.0, 0.0, 0.0] + s1 = (np.sign(mol1_rot)).T + s2 = (np.sign(mol2_rot)).T + for k in range(0, 3): + s12[k] = np.sign(np.sum(s1[k] * s2[k])) + return s12 + + # change signs of x, y, and z coordinates using s12 vector values + + def sign_change(self, mol1_rot, mol2_rot, s12, n): + for j in range(0, 3): + if s12[j] != 0: + for k in range(0, n): + mol2_rot[k, j] = s12[j] * mol2_rot[k, j] + return mol2_rot + + # compute resultant vector between two sets of cartesians + + def compute_res0(self, mol1_rot, mol2_rot, n): + res0 = [] + for k in range(0, n): + result = mol1_rot[k] - mol2_rot[k] + result.flatten() + res0.append(result) + res0 = np.array(res0) + res0 = res0.flatten() + return res0 + + # compute rmsd using resultant vector + + def compute_rmsd(self, res, n): + rmsd = np.sqrt(np.dot(res, res) / n) + return rmsd + + def mol_test(self, mol, n): + check = 0 + for k in range(0, n): + check += mol[k] + return check + + # First and Second derivatives of the Euler-Rodrigues rotation matrix derived and "simplified" in mathematica. + + def norm(self, grud): + return np.sqrt(abs(grud[0]) ** 2 + abs(grud[1]) ** 2 + abs(grud[2]) ** 2) + + def handwritten_hess(self, mol1, mol2, n): + A = 0 + B = 0 + G = 0 + for z in range(0, 5): + grad0, grad1, grad2, hess00, hess01, hess02, hess11, hess12, hess22 = ( + 0.0, + 0.0, + 0.0, + 0.0, + 0.0, + 0.0, + 0.0, + 0.0, + 0.0, + ) + for k in range(0, n): + c1 = mol2[k, 0] + c2 = mol2[k, 1] + c3 = mol2[k, 2] + K1 = mol1[k, 0] + K2 = mol1[k, 1] + K3 = mol1[k, 2] + grad0 += ( + 4 + * ( + -c1 + * ( + -K3 * A * B + + K2 * A * G + + K2 * B * np.sqrt(1 - A**2 - B**2 - G**2) + + K3 * G * np.sqrt(1 - A**2 - B**2 - G**2) + ) + + c2 + * ( + K1 * A * G + + 2 * K2 * A * np.sqrt(1 - A**2 - B**2 - G**2) + - K1 * B * np.sqrt(1 - A**2 - B**2 - G**2) + - K3 * (-1 + 2 * A**2 + B**2 + G**2) + ) + + c3 + * ( + 2 * K3 * A * np.sqrt(1 - A**2 - B**2 - G**2) + + K2 * (-1 + 2 * A**2 + B**2 + G**2) + - K1 * (A * B + G * np.sqrt(1 - A**2 - B**2 - G**2)) + ) + ) + ) / np.sqrt(1 - A**2 - B**2 - G**2) + + grad1 += -( + 4 + * ( + c2 + * ( + K3 * A * B + - K1 * B * G + + K1 * A * np.sqrt(1 - A**2 - B**2 - G**2) + + K3 * G * np.sqrt(1 - A**2 - B**2 - G**2) + ) + + c3 + * ( + -K2 * A * B + - 2 * K3 * B * np.sqrt(1 - A**2 - B**2 - G**2) + + K2 * G * np.sqrt(1 - A**2 - B**2 - G**2) + + K1 * (-1 + 2 * A**2 + B**2 + G**2) + ) + + c1 + * ( + K2 * B * G + + K2 * A * np.sqrt(1 - A**2 - B**2 - G**2) + - 2 * K1 * B * np.sqrt(1 - A**2 - B**2 - G**2) + - K3 * (-1 + A**2 - 2 * B**2 + G**2) + ) + ) + ) / np.sqrt(1 - A**2 - B**2 - G**2) + + grad2 += -( + 4 + * ( + c3 + * ( + -K2 * A * G + + K1 * B * G + + K1 * A * np.sqrt(1 - A**2 - B**2 - G**2) + + K2 * B * np.sqrt(1 - A**2 - B**2 - G**2) + ) + + c2 + * ( + K3 * A * G + + K3 * B * np.sqrt(1 - A**2 - B**2 - G**2) + - 2 * K2 * G * np.sqrt(1 - A**2 - B**2 - G**2) + - K1 * (-1 + A**2 + B**2 + 2 * G**2) + ) + + c1 + * ( + -K3 * B * G + + K3 * A * np.sqrt(1 - A**2 - B**2 - G**2) + - 2 * K1 * G * np.sqrt(1 - A**2 - B**2 - G**2) + + K2 * (-1 + A**2 + B**2 + 2 * G**2) + ) + ) + ) / np.sqrt(1 - A**2 - B**2 - G**2) + + hess00 += -( + ( + 4 + * ( + c1 * (K3 * B - K2 * G) * (-1 + B**2 + G**2) + + c3 + * ( + 2 * K2 * A**3 + - 2 * K3 * (1 - A**2 - B**2 - G**2) ** (3 / 2) + + 3 * K2 * A * (-1 + B**2 + G**2) + - K1 * B * (-1 + B**2 + G**2) + ) + + c2 + * ( + -2 * K3 * A**3 + - 2 * K2 * (1 - A**2 - B**2 - G**2) ** (3 / 2) + - 3 * K3 * A * (-1 + B**2 + G**2) + + K1 * G * (-1 + B**2 + G**2) + ) + ) + ) + / (1 - A**2 - B**2 - G**2) ** (3 / 2) + ) + + hess01 += ( + 4 + * ( + -c1 * K3 * A * (-1 + A**2 + G**2) + + c2 * K3 * B * (-1 + B**2 + G**2) + + c3 + * ( + K1 * A * (-1 + A**2 + G**2) + - K2 * B * (-1 + B**2 + G**2) + ) + + c1 + * K2 + * ( + -A * B * G + + (A**2) * np.sqrt(1 - A**2 - B**2 - G**2) + + np.sqrt(1 - A**2 - B**2 - G**2) + * (-1 + B**2 + G**2) + ) + + c2 + * K1 + * ( + A * B * G + + (A**2) * np.sqrt(1 - A**2 - B**2 - G**2) + + np.sqrt(1 - A**2 - B**2 - G**2) + * (-1 + B**2 + G**2) + ) + ) + ) / (1 - A**2 - B**2 - G**2) ** (3 / 2) + + hess02 += ( + 4 + * ( + c1 * K2 * A * (-1 + A**2 + B**2) + - c3 * K2 * G * (-1 + B**2 + G**2) + + c2 + * ( + -K1 * A * (-1 + A**2 + B**2) + - K3 * G * (-1 + B**2 + G**2) + ) + + c3 + * K1 + * ( + -A * B * G + + (A**2) * np.sqrt(1 - A**2 - B**2 - G**2) + + np.sqrt(1 - A**2 - B**2 - G**2) + * (-1 + B**2 + G**2) + ) + + c1 + * K3 + * ( + A * B * G + + (A**2) * np.sqrt(1 - A**2 - B**2 - G**2) + + np.sqrt(1 - A**2 - B**2 - G**2) + * (-1 + B**2 + G**2) + ) + ) + ) / (1 - A**2 - B**2 - G**2) ** (3 / 2) + + hess11 += -( + ( + 4 + * ( + -c2 * (K3 * A - K1 * G) * (-1 + A**2 + G**2) + + c3 + * ( + -2 * K3 * (1 - A**2 - B**2 - G**2) ** (3 / 2) + + K2 * A * (-1 + A**2 + G**2) + - K1 * B * (-3 + 3 * A**2 + 2 * B**2 + 3 * G**2) + ) + + c1 + * ( + -2 * K1 * (1 - A**2 - B**2 - G**2) ** (3 / 2) + - K2 * G * (-1 + A**2 + G**2) + + K3 * B * (-3 + 3 * A**2 + 2 * B**2 + 3 * G**2) + ) + ) + ) + / (1 - A**2 - B**2 - G**2) ** (3 / 2) + ) + + hess12 += ( + 4 + * ( + c1 * K2 * B * (-1 + A**2 + B**2) + + c3 * K1 * G * (-1 + A**2 + G**2) + - c1 * K3 * G * (-1 + A**2 + G**2) + + c3 + * K2 + * ( + A * B * G + + (A**2) * np.sqrt(1 - A**2 - B**2 - G**2) + + np.sqrt(1 - A**2 - B**2 - G**2) + * (-1 + B**2 + G**2) + ) + + c2 + * ( + -K1 * B * (-1 + A**2 + B**2) + + K3 + * ( + -A * B * G + + (A**2) * np.sqrt(1 - A**2 - B**2 - G**2) + + np.sqrt(1 - A**2 - B**2 - G**2) + * (-1 + B**2 + G**2) + ) + ) + ) + ) / (1 - A**2 - B**2 - G**2) ** (3 / 2) + + hess22 += -( + ( + 4 + * ( + c3 * (K2 * A - K1 * B) * (-1 + A**2 + B**2) + + c1 + * ( + K3 * B * (-1 + A**2 + B**2) + - 3 * K2 * (-1 + A**2 + B**2) * G + - 2 * K2 * G**3 + - 2 * K1 * (1 - A**2 - B**2 - G**2) ** (3 / 2) + ) + + c2 + * ( + -K3 * A * (-1 + A**2 + B**2) + + 3 * K1 * (-1 + A**2 + B**2) * G + + 2 * K1 * G**3 + - 2 * K2 * (1 - A**2 - B**2 - G**2) ** (3 / 2) + ) + ) + ) + / (1 - A**2 - B**2 - G**2) ** (3 / 2) + ) + grud = np.array([grad0, grad1, grad2]) + huss = np.array( + [ + [hess00, hess01, hess02], + [hess01, hess11, hess12], + [hess02, hess12, hess22], + ] + ) + bars = np.dot(grud, np.linalg.inv(huss)) + if self.norm(grud) < 1e-12: + + print("Optimization of Euler-angles optimization has converged") + print(f"Norm of gradient is {self.norm(grud)}") + break + A = A - bars[0] + B = B - bars[1] + G = G - bars[2] + + return A, B, G + + def derive_opt_rotate(self, mol1_rot, mol2_rot, n): # , oilrod): + a, b, c = self.handwritten_hess(mol1_rot, mol2_rot, n) + print(a, b, c) + + rot_matrix = np.array( + [ + [ + 1 - 2 * b**2 - 2 * c**2, + 2 * (a * b + c * np.sqrt(1 - a**2 - b**2 - c**2)), + 2 * (a * c - b * np.sqrt(1 - a**2 - b**2 - c**2)), + ], + [ + 2 * (a * b - c * np.sqrt(1 - a**2 - b**2 - c**2)), + 1 - 2 * a**2 - 2 * c**2, + 2 * (b * c + a * np.sqrt(1 - a**2 - b**2 - c**2)), + ], + [ + 2 * (a * c + b * np.sqrt(1 - a**2 - b**2 - c**2)), + 2 * (b * c - a * np.sqrt(1 - a**2 - b**2 - c**2)), + 1 - 2 * a**2 - 2 * b**2, + ], + ] + ) + + mol2Final = (np.dot(rot_matrix, mol2_rot.T)).T + return mol2Final + + def eigen_convention(self, v1, v2): + for i in range(0, v2.shape[0]): + rowmax = np.argmax(abs(v2[i])) + if v2[i, rowmax] < 0: + v2[i] = v2[i] * -1 + v1[i] = v1[i] * -1 + return v1, v2 + + def run(self, mol1, mol2): + start = time.time() + n = mol2.shape[0] + + mol1 = self.translate(mol1, n) + mol2 = self.translate(mol2, n) + + iab = self.compute_IAB(mol1, mol2, n) + qab = self.compute_QAB(iab) + + SminX = self.compute_SminX(mol1, mol2, qab, n) + mxx1, myy1, mzz1 = self.compute_moi(mol1, n) + mxx2, myy2, mzz2 = self.compute_moi(mol2, n) + mxy1, mxz1, myz1 = self.compute_poi(mol1, n) + mxy2, mxz2, myz2 = self.compute_poi(mol2, n) + + M1_I = np.array( + [ + [myy1 + mzz1, -mxy1, -mxz1], + [-mxy1, mxx1 + mzz1, -myz1], + [-mxz1, -myz1, mxx1 + myy1], + ] + ) + + M2_I = np.array( + [ + [myy2 + mzz2, -mxy2, -mxz2], + [-mxy2, mxx2 + mzz2, -myz2], + [-mxz2, -myz2, mxx2 + myy2], + ] + ) + + W1, V1 = np.linalg.eig(M1_I) + W2, V2 = np.linalg.eig(M2_I) + # sort eigensolutions, not sorted because np only autosorts eigenvalues of self-adjoint systems using np.eigh + idx1 = W1.argsort()[::-1] + W1 = W1[idx1] + V1 = V1[:, idx1] + + idx2 = W2.argsort()[::-1] + W2 = W2[idx2] + V2 = V2[:, idx2] + + V1 = V1.T + V2 = V2.T + # for troubleshooting purposes, this function changed the eigenvector sign convention to match mathematica's + # it will not affect the final rmsd value, just the sign convention on the molecule + # V1, V2 = self.eigen_convention(V1, V2) + + mol1_rot = (np.dot(V1, mol1.T)).T + mol2_rot = (np.dot(V2, mol2.T)).T + + s12 = self.sign_check(mol1_rot, mol2_rot) + + mol2_rot = self.sign_change(mol1_rot, mol2_rot, s12, n) + + iab_rot = self.compute_IAB(mol1_rot, mol2_rot, n) + qab_rot = self.compute_QAB(iab_rot) + SminX_rot = self.compute_SminX(mol1_rot, mol2_rot, qab_rot, n) + + res0 = self.compute_res0(mol1_rot, mol2_rot, n) + rmsd0 = self.compute_rmsd(res0, n) + + print(f"RMSD prior to optimization of the rotatation parameters {rmsd0}") + mxx1, myy1, mzz1 = self.compute_moi(mol1_rot, n) + mxx2, myy2, mzz2 = self.compute_moi(mol2_rot, n) + mxy1, mxz1, myz1 = self.compute_poi(mol1_rot, n) + mxy2, mxz2, myz2 = self.compute_poi(mol2_rot, n) + + M1_I = np.array( + [ + [myy1 + mzz1, -mxy1, -mxz1], + [-mxy1, mxx1 + mzz1, -myz1], + [-mxz1, -myz1, mxx1 + myy1], + ] + ) + + M2_I = np.array( + [ + [myy2 + mzz2, -mxy2, -mxz2], + [-mxy2, mxx2 + mzz2, -myz2], + [-mxz2, -myz2, mxx2 + myy2], + ] + ) + + print("CHECK: Is molecule at origin? These should be zero vectors") + print(self.mol_test(mol1_rot, n)) + print( + """ + + """ + ) + print(self.mol_test(mol2_rot, n)) + print( + """ + + """ + ) + print("CHECK: Are the products of inertia zero?") + print(M1_I) + print( + """ + + """ + ) + print(M2_I) + print( + """ + + """ + ) + print("Beginning optimization of Euler-angle parameters") + mol2_rot = self.derive_opt_rotate(mol1_rot, mol2_rot, n) + + resfinal = self.compute_res0(mol1_rot, mol2_rot, n) + rmsdfinal = self.compute_rmsd(resfinal, n) + print("rmsdfinal") + print(rmsdfinal) + end = time.time() + print(f"It took {end - start} seconds to compute the rmsd of {rmsdfinal}") + self.rmsd = rmsdfinal diff --git a/s_vectors.py b/concordantmodes/s_vectors.py similarity index 99% rename from s_vectors.py rename to concordantmodes/s_vectors.py index d7a07197..da092387 100644 --- a/s_vectors.py +++ b/concordantmodes/s_vectors.py @@ -434,9 +434,9 @@ def run(self, carts, B_proj, proj=None, second_order=False): # Now we acquire a linearly independant set of internal coordinates from the diagonalized # BB^T Matrix if not self.options.man_proj: - #if self.options.man_proj: - #if True: - #print("just this once bb") + # if self.options.man_proj: + # if True: + # print("just this once bb") if self.options.coords.upper() != "ZMAT": proj, eigs, _ = LA.svd(self.B) proj[np.abs(proj) < tol] = 0 diff --git a/sapelo_template.py b/concordantmodes/sapelo_template.py similarity index 100% rename from sapelo_template.py rename to concordantmodes/sapelo_template.py diff --git a/submit.py b/concordantmodes/submit.py similarity index 100% rename from submit.py rename to concordantmodes/submit.py diff --git a/ted.py b/concordantmodes/ted.py similarity index 100% rename from ted.py rename to concordantmodes/ted.py diff --git a/tests/__pycache__/suite_execute.cpython-39.pyc b/concordantmodes/tests/__pycache__/suite_execute.cpython-39.pyc similarity index 100% rename from tests/__pycache__/suite_execute.cpython-39.pyc rename to 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concordantmodes/tests/__pycache__/test_zmat.cpython-39-pytest-7.2.0.pyc diff --git a/Example/1_H2O/molpro/CMA_0A/template.dat b/concordantmodes/tests/ref_data/dir_tree/template.dat similarity index 100% rename from Example/1_H2O/molpro/CMA_0A/template.dat rename to concordantmodes/tests/ref_data/dir_tree/template.dat diff --git a/tests/ref_data/dir_tree/template_ref.dat b/concordantmodes/tests/ref_data/dir_tree/template_ref.dat similarity index 100% rename from tests/ref_data/dir_tree/template_ref.dat rename to concordantmodes/tests/ref_data/dir_tree/template_ref.dat diff --git a/Example/1_H2O/molpro/CMA_0B/ZMAT/zmat b/concordantmodes/tests/ref_data/dir_tree/zmat similarity index 100% rename from Example/1_H2O/molpro/CMA_0B/ZMAT/zmat rename to concordantmodes/tests/ref_data/dir_tree/zmat diff --git a/Example/2_Methanol/molpro/CMA_0B/fc.dat b/concordantmodes/tests/ref_data/f_conv_test/fc.dat similarity index 100% rename from Example/2_Methanol/molpro/CMA_0B/fc.dat rename to concordantmodes/tests/ref_data/f_conv_test/fc.dat diff --git a/tests/ref_data/f_conv_test/fc_cart.dat b/concordantmodes/tests/ref_data/f_conv_test/fc_cart.dat similarity index 100% rename from tests/ref_data/f_conv_test/fc_cart.dat rename to concordantmodes/tests/ref_data/f_conv_test/fc_cart.dat diff --git a/tests/ref_data/f_conv_test/fc_int.dat b/concordantmodes/tests/ref_data/f_conv_test/fc_int.dat similarity index 100% rename from tests/ref_data/f_conv_test/fc_int.dat rename to concordantmodes/tests/ref_data/f_conv_test/fc_int.dat diff --git a/Example/2_Methanol/molpro/CMA_0B/zmat b/concordantmodes/tests/ref_data/f_conv_test/zmat similarity index 100% rename from Example/2_Methanol/molpro/CMA_0B/zmat rename to concordantmodes/tests/ref_data/f_conv_test/zmat diff --git a/Example/2_Methanol/psi4/CMA_0B/fc.dat b/concordantmodes/tests/ref_data/f_read_test/fc.dat similarity index 100% rename from Example/2_Methanol/psi4/CMA_0B/fc.dat rename to concordantmodes/tests/ref_data/f_read_test/fc.dat diff --git a/Example/2_Methanol/psi4/CMA_0B/zmat b/concordantmodes/tests/ref_data/f_read_test/zmat similarity index 100% rename from Example/2_Methanol/psi4/CMA_0B/zmat rename to concordantmodes/tests/ref_data/f_read_test/zmat diff --git a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step4/Disps/1/ijk.dat b/concordantmodes/tests/ref_data/reap_test/Disps/1/ijk.dat similarity index 100% rename from Example/1_H2O/psi4/CMA_0A/manual_submission/Step4/Disps/1/ijk.dat rename to concordantmodes/tests/ref_data/reap_test/Disps/1/ijk.dat diff --git a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step3/Disps/1/input.dat b/concordantmodes/tests/ref_data/reap_test/Disps/1/input.dat similarity index 100% rename from Example/1_H2O/psi4/CMA_0A/manual_submission/Step3/Disps/1/input.dat rename to concordantmodes/tests/ref_data/reap_test/Disps/1/input.dat diff --git a/Example/1_H2O/psi4/CMA_0B/Redundants/manual_submission/Step2/Disps/1/output.dat b/concordantmodes/tests/ref_data/reap_test/Disps/1/output.dat similarity index 100% rename from Example/1_H2O/psi4/CMA_0B/Redundants/manual_submission/Step2/Disps/1/output.dat rename to concordantmodes/tests/ref_data/reap_test/Disps/1/output.dat diff --git a/Example/1_H2O/psi4/CMA_0B/Redundants/manual_submission/Step2/Disps/1/timer.dat b/concordantmodes/tests/ref_data/reap_test/Disps/1/timer.dat similarity index 100% rename from Example/1_H2O/psi4/CMA_0B/Redundants/manual_submission/Step2/Disps/1/timer.dat rename to concordantmodes/tests/ref_data/reap_test/Disps/1/timer.dat diff --git a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step4/Disps/2/ijk.dat b/concordantmodes/tests/ref_data/reap_test/Disps/2/ijk.dat similarity index 100% rename from Example/1_H2O/psi4/CMA_0A/manual_submission/Step4/Disps/2/ijk.dat rename to concordantmodes/tests/ref_data/reap_test/Disps/2/ijk.dat diff --git a/Example/1_H2O/psi4/CMA_0B/Redundants/manual_submission/Step1/Disps/2/input.dat b/concordantmodes/tests/ref_data/reap_test/Disps/2/input.dat similarity index 100% rename from Example/1_H2O/psi4/CMA_0B/Redundants/manual_submission/Step1/Disps/2/input.dat rename to concordantmodes/tests/ref_data/reap_test/Disps/2/input.dat diff --git a/Example/1_H2O/psi4/CMA_0B/Redundants/manual_submission/Step2/Disps/2/output.dat b/concordantmodes/tests/ref_data/reap_test/Disps/2/output.dat similarity index 100% rename from Example/1_H2O/psi4/CMA_0B/Redundants/manual_submission/Step2/Disps/2/output.dat rename to concordantmodes/tests/ref_data/reap_test/Disps/2/output.dat diff --git a/Example/1_H2O/psi4/CMA_0B/Redundants/manual_submission/Step2/Disps/2/timer.dat b/concordantmodes/tests/ref_data/reap_test/Disps/2/timer.dat similarity index 100% rename from Example/1_H2O/psi4/CMA_0B/Redundants/manual_submission/Step2/Disps/2/timer.dat rename to concordantmodes/tests/ref_data/reap_test/Disps/2/timer.dat diff --git a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step4/Disps/3/ijk.dat b/concordantmodes/tests/ref_data/reap_test/Disps/3/ijk.dat similarity index 100% rename from Example/1_H2O/psi4/CMA_0A/manual_submission/Step4/Disps/3/ijk.dat rename to concordantmodes/tests/ref_data/reap_test/Disps/3/ijk.dat diff --git a/Example/1_H2O/psi4/CMA_0B/Redundants/manual_submission/Step1/Disps/3/input.dat b/concordantmodes/tests/ref_data/reap_test/Disps/3/input.dat similarity index 100% rename from Example/1_H2O/psi4/CMA_0B/Redundants/manual_submission/Step1/Disps/3/input.dat rename to concordantmodes/tests/ref_data/reap_test/Disps/3/input.dat diff --git a/Example/1_H2O/psi4/CMA_0B/Redundants/manual_submission/Step2/Disps/3/output.dat b/concordantmodes/tests/ref_data/reap_test/Disps/3/output.dat similarity index 100% rename from Example/1_H2O/psi4/CMA_0B/Redundants/manual_submission/Step2/Disps/3/output.dat rename to concordantmodes/tests/ref_data/reap_test/Disps/3/output.dat diff --git a/Example/1_H2O/psi4/CMA_0B/Redundants/manual_submission/Step2/Disps/3/timer.dat b/concordantmodes/tests/ref_data/reap_test/Disps/3/timer.dat similarity index 100% rename from Example/1_H2O/psi4/CMA_0B/Redundants/manual_submission/Step2/Disps/3/timer.dat rename to concordantmodes/tests/ref_data/reap_test/Disps/3/timer.dat diff --git a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step4/Disps/4/ijk.dat b/concordantmodes/tests/ref_data/reap_test/Disps/4/ijk.dat similarity index 100% rename from Example/1_H2O/psi4/CMA_0A/manual_submission/Step4/Disps/4/ijk.dat rename to concordantmodes/tests/ref_data/reap_test/Disps/4/ijk.dat diff --git a/Example/1_H2O/psi4/CMA_0B/Redundants/manual_submission/Step1/Disps/4/input.dat b/concordantmodes/tests/ref_data/reap_test/Disps/4/input.dat similarity index 100% rename from Example/1_H2O/psi4/CMA_0B/Redundants/manual_submission/Step1/Disps/4/input.dat rename to concordantmodes/tests/ref_data/reap_test/Disps/4/input.dat diff --git a/Example/1_H2O/psi4/CMA_0B/Redundants/manual_submission/Step2/Disps/4/output.dat b/concordantmodes/tests/ref_data/reap_test/Disps/4/output.dat similarity index 100% rename from Example/1_H2O/psi4/CMA_0B/Redundants/manual_submission/Step2/Disps/4/output.dat rename to concordantmodes/tests/ref_data/reap_test/Disps/4/output.dat diff --git a/Example/1_H2O/psi4/CMA_0B/Redundants/manual_submission/Step2/Disps/4/timer.dat b/concordantmodes/tests/ref_data/reap_test/Disps/4/timer.dat similarity index 100% rename from Example/1_H2O/psi4/CMA_0B/Redundants/manual_submission/Step2/Disps/4/timer.dat rename to concordantmodes/tests/ref_data/reap_test/Disps/4/timer.dat diff --git a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step4/Disps/5/ijk.dat b/concordantmodes/tests/ref_data/reap_test/Disps/5/ijk.dat similarity index 100% rename from Example/1_H2O/psi4/CMA_0A/manual_submission/Step4/Disps/5/ijk.dat rename to concordantmodes/tests/ref_data/reap_test/Disps/5/ijk.dat diff --git a/Example/1_H2O/psi4/CMA_0B/Redundants/manual_submission/Step1/Disps/5/input.dat b/concordantmodes/tests/ref_data/reap_test/Disps/5/input.dat similarity index 100% rename from Example/1_H2O/psi4/CMA_0B/Redundants/manual_submission/Step1/Disps/5/input.dat rename to concordantmodes/tests/ref_data/reap_test/Disps/5/input.dat diff --git a/Example/1_H2O/psi4/CMA_0B/Redundants/manual_submission/Step2/Disps/5/output.dat b/concordantmodes/tests/ref_data/reap_test/Disps/5/output.dat similarity index 100% rename from Example/1_H2O/psi4/CMA_0B/Redundants/manual_submission/Step2/Disps/5/output.dat rename to concordantmodes/tests/ref_data/reap_test/Disps/5/output.dat diff --git a/Example/1_H2O/psi4/CMA_0B/Redundants/manual_submission/Step2/Disps/5/timer.dat b/concordantmodes/tests/ref_data/reap_test/Disps/5/timer.dat similarity index 100% rename from Example/1_H2O/psi4/CMA_0B/Redundants/manual_submission/Step2/Disps/5/timer.dat rename to concordantmodes/tests/ref_data/reap_test/Disps/5/timer.dat diff --git a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step4/Disps/6/ijk.dat b/concordantmodes/tests/ref_data/reap_test/Disps/6/ijk.dat similarity index 100% rename from Example/1_H2O/psi4/CMA_0A/manual_submission/Step4/Disps/6/ijk.dat rename to concordantmodes/tests/ref_data/reap_test/Disps/6/ijk.dat diff --git a/Example/1_H2O/psi4/CMA_0B/Redundants/manual_submission/Step1/Disps/6/input.dat b/concordantmodes/tests/ref_data/reap_test/Disps/6/input.dat similarity index 100% rename from Example/1_H2O/psi4/CMA_0B/Redundants/manual_submission/Step1/Disps/6/input.dat rename to concordantmodes/tests/ref_data/reap_test/Disps/6/input.dat diff --git a/Example/1_H2O/psi4/CMA_0B/Redundants/manual_submission/Step2/Disps/6/output.dat b/concordantmodes/tests/ref_data/reap_test/Disps/6/output.dat similarity index 100% rename from Example/1_H2O/psi4/CMA_0B/Redundants/manual_submission/Step2/Disps/6/output.dat rename to concordantmodes/tests/ref_data/reap_test/Disps/6/output.dat diff --git a/Example/1_H2O/psi4/CMA_0B/Redundants/manual_submission/Step2/Disps/6/timer.dat b/concordantmodes/tests/ref_data/reap_test/Disps/6/timer.dat similarity index 100% rename from Example/1_H2O/psi4/CMA_0B/Redundants/manual_submission/Step2/Disps/6/timer.dat rename to concordantmodes/tests/ref_data/reap_test/Disps/6/timer.dat diff --git a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step4/Disps/7/ijk.dat b/concordantmodes/tests/ref_data/reap_test/Disps/7/ijk.dat similarity index 100% rename from Example/1_H2O/psi4/CMA_0A/manual_submission/Step4/Disps/7/ijk.dat rename to concordantmodes/tests/ref_data/reap_test/Disps/7/ijk.dat diff --git a/Example/1_H2O/psi4/CMA_0B/Redundants/manual_submission/Step1/Disps/7/input.dat b/concordantmodes/tests/ref_data/reap_test/Disps/7/input.dat similarity index 100% rename from Example/1_H2O/psi4/CMA_0B/Redundants/manual_submission/Step1/Disps/7/input.dat rename to concordantmodes/tests/ref_data/reap_test/Disps/7/input.dat diff --git a/Example/1_H2O/psi4/CMA_0B/Redundants/manual_submission/Step2/Disps/7/output.dat b/concordantmodes/tests/ref_data/reap_test/Disps/7/output.dat similarity index 100% rename from Example/1_H2O/psi4/CMA_0B/Redundants/manual_submission/Step2/Disps/7/output.dat rename to concordantmodes/tests/ref_data/reap_test/Disps/7/output.dat diff --git a/Example/1_H2O/psi4/CMA_0B/Redundants/manual_submission/Step2/Disps/7/timer.dat b/concordantmodes/tests/ref_data/reap_test/Disps/7/timer.dat similarity index 100% rename from Example/1_H2O/psi4/CMA_0B/Redundants/manual_submission/Step2/Disps/7/timer.dat rename to concordantmodes/tests/ref_data/reap_test/Disps/7/timer.dat diff --git a/Example/1_H2O/molpro/CMA_0B/No_Spec_Red/fc.dat b/concordantmodes/tests/ref_data/reap_test/fc.dat similarity index 100% rename from Example/1_H2O/molpro/CMA_0B/No_Spec_Red/fc.dat rename to concordantmodes/tests/ref_data/reap_test/fc.dat diff --git a/Example/1_H2O/psi4/CMA_0B/Redundants/manual_submission/Step2/main.py b/concordantmodes/tests/ref_data/reap_test/main.py similarity index 93% rename from Example/1_H2O/psi4/CMA_0B/Redundants/manual_submission/Step2/main.py rename to concordantmodes/tests/ref_data/reap_test/main.py index c586a5ea..3de835f0 100644 --- a/Example/1_H2O/psi4/CMA_0B/Redundants/manual_submission/Step2/main.py +++ b/concordantmodes/tests/ref_data/reap_test/main.py @@ -7,8 +7,8 @@ "cart_insert": 7, "coords": "Redundant", "success_regex": r"beer", - "calc" : False, - "gen_disps" : True, + "calc": False, + "gen_disps": False, "off_diag": False, "off_diag_bands": 3, "off_diag_limit": False, diff --git a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step1/template.dat b/concordantmodes/tests/ref_data/reap_test/template.dat similarity index 100% rename from Example/1_H2O/psi4/CMA_0A/manual_submission/Step1/template.dat rename to concordantmodes/tests/ref_data/reap_test/template.dat diff --git a/Example/1_H2O/molpro/CMA_0A/zmat b/concordantmodes/tests/ref_data/reap_test/zmat similarity index 100% rename from Example/1_H2O/molpro/CMA_0A/zmat rename to concordantmodes/tests/ref_data/reap_test/zmat diff --git a/tests/ref_data/s_vec_test/zmat b/concordantmodes/tests/ref_data/s_vec_test/zmat similarity index 100% rename from tests/ref_data/s_vec_test/zmat rename to concordantmodes/tests/ref_data/s_vec_test/zmat diff --git a/tests/ref_data/simple_int_zmat b/concordantmodes/tests/ref_data/simple_int_zmat similarity index 100% rename from tests/ref_data/simple_int_zmat rename to concordantmodes/tests/ref_data/simple_int_zmat diff --git a/tests/ref_data/zmat_test/zmat_custom b/concordantmodes/tests/ref_data/zmat_test/zmat_custom similarity index 100% rename from tests/ref_data/zmat_test/zmat_custom rename to concordantmodes/tests/ref_data/zmat_test/zmat_custom diff --git a/tests/ref_data/zmat_test/zmat_red b/concordantmodes/tests/ref_data/zmat_test/zmat_red similarity index 100% rename from tests/ref_data/zmat_test/zmat_red rename to concordantmodes/tests/ref_data/zmat_test/zmat_red diff --git a/tests/ref_data/zmat_test/zmat_zmat b/concordantmodes/tests/ref_data/zmat_test/zmat_zmat similarity index 100% rename from tests/ref_data/zmat_test/zmat_zmat rename to concordantmodes/tests/ref_data/zmat_test/zmat_zmat diff --git a/tests/suite_execute.py b/concordantmodes/tests/suite_execute.py similarity index 77% rename from tests/suite_execute.py rename to concordantmodes/tests/suite_execute.py index b844655d..c4d0f1e1 100644 --- a/tests/suite_execute.py +++ b/concordantmodes/tests/suite_execute.py @@ -16,12 +16,14 @@ from concordantmodes.transf_disp import TransfDisp from concordantmodes.zmat import Zmat + class execute_suite(object): - def __init__(self,path,coords,s_vec_bool=False,disp_transf=False): + def __init__(self, path, coords, s_vec_bool=False, disp_transf=False): self.path = path self.coords = coords self.s_vec_bool = s_vec_bool self.disp_transf = disp_transf + def run(self): os.chdir(self.path) self.options = Options() @@ -30,15 +32,16 @@ def run(self): self.ZMAT = Zmat(self.options) output_test = self.ZMAT.zmat_read("zmat") self.ZMAT.zmat_process(output_test) - + self.ZMAT.zmat_calc() - - self.ZMAT.zmat_compile() + self.ZMAT.zmat_compile() - self.s_vec = SVectors(self.ZMAT, self.options, self.ZMAT.variable_dictionary_init) + self.s_vec = SVectors( + self.ZMAT, self.options, self.ZMAT.variable_dictionary_init + ) self.s_vec.run(self.ZMAT.cartesians_init, True) - + self.TED_obj = TED(self.s_vec.proj, self.ZMAT) self.g_mat = GMatrix(self.ZMAT, self.s_vec, self.options) self.g_mat.run() @@ -48,18 +51,32 @@ def run(self): return self.FC = FcRead("fc.dat") self.FC.run() - self.f_conv = FcConv(self.FC.fc_mat, self.s_vec, self.ZMAT, "internal", False, self.TED_obj, self.options.units) + self.f_conv = FcConv( + self.FC.fc_mat, + self.s_vec, + self.ZMAT, + "internal", + False, + self.TED_obj, + self.options.units, + ) self.f_conv.run() - - + self.F = np.dot(self.TED_obj.proj.T, np.dot(self.f_conv.F, self.TED_obj.proj)) self.G = np.dot(self.TED_obj.proj.T, np.dot(self.g_mat.G, self.TED_obj.proj)) - self.GF = GFMethod(self.G, self.F, self.options.tol, self.options.proj_tol, self.ZMAT, self.TED_obj) - + self.GF = GFMethod( + self.G, + self.F, + self.options.tol, + self.options.proj_tol, + self.ZMAT, + self.TED_obj, + ) + self.GF.run() self.algo = Algorithm(len(self.GF.L), None, self.options) self.algo.run() - + self.disps = TransfDisp( self.s_vec, self.ZMAT, diff --git a/tests/test_directory_tree.py b/concordantmodes/tests/test_directory_tree.py similarity index 100% rename from tests/test_directory_tree.py rename to concordantmodes/tests/test_directory_tree.py diff --git a/concordantmodes/tests/test_f_convert.py b/concordantmodes/tests/test_f_convert.py new file mode 100644 index 00000000..dea30536 --- /dev/null +++ b/concordantmodes/tests/test_f_convert.py @@ -0,0 +1,71 @@ +import numpy as np +import os +import re +from numpy.linalg import inv +from numpy import linalg as LA + +from suite_execute import execute_suite + +from concordantmodes.f_convert import FcConv +from concordantmodes.f_read import FcRead +from concordantmodes.options import Options +from concordantmodes.s_vectors import SVectors +from concordantmodes.ted import TED +from concordantmodes.zmat import Zmat + +np.set_printoptions(precision=9) + +suite = execute_suite("./ref_data/f_conv_test/", "Redundant") +suite.run() + + +def test_f_convert2int(): + errors = [] + + FCint = FcConv( + suite.FC.fc_mat, + suite.s_vec, + suite.ZMAT, + "internal", + False, + suite.TED_obj, + suite.options.units, + ) + FCint.run() + + FCintR = FcRead(suite.path + "/fc_int.dat") + FCintR.run() + + print("Transformed internal force constants do not match the reference.") + assert np.allclose(FCint.F, FCintR.fc_mat, rtol=0, atol=1e-10) + + +def test_f_convert2cart(): + errors = [] + + FCint = FcConv( + suite.FC.fc_mat, + suite.s_vec, + suite.ZMAT, + "internal", + False, + suite.TED_obj, + suite.options.units, + ) + FCint.run() + FCcart = FcConv( + FCint.F, + suite.s_vec, + suite.ZMAT, + "cartesian", + False, + suite.TED_obj, + suite.options.units, + ) + FCcart.run() + + FCintC = FcRead(suite.path + "/fc_cart.dat") + FCintC.run() + + print("Transformed internal force constants do not match the reference.") + assert np.allclose(FCcart.F, FCintC.fc_mat, rtol=0.0, atol=1e-10) diff --git a/tests/test_f_read.py b/concordantmodes/tests/test_f_read.py similarity index 99% rename from tests/test_f_read.py rename to concordantmodes/tests/test_f_read.py index 8735a3f5..5a7415cd 100644 --- a/tests/test_f_read.py +++ b/concordantmodes/tests/test_f_read.py @@ -384,5 +384,3 @@ def test_f_read(): assert not errors, "errors occured:\n{}".format("\n".join(errors)) - -test_f_read() diff --git a/concordantmodes/tests/test_g_matrix.py b/concordantmodes/tests/test_g_matrix.py new file mode 100644 index 00000000..0776c330 --- /dev/null +++ b/concordantmodes/tests/test_g_matrix.py @@ -0,0 +1,198 @@ +import os +import shutil +import numpy as np +from concordantmodes.ted import TED +from numpy.linalg import inv +from numpy import linalg as LA + +from suite_execute import execute_suite + +from concordantmodes.g_matrix import GMatrix +from concordantmodes.options import Options +from concordantmodes.s_vectors import SVectors +from concordantmodes.zmat import Zmat + +suite = execute_suite("./ref_data/s_vec_test/", "Custom", s_vec_bool=True) +suite.run() + + +def test_compute_G(): + errors = [] + suite.s_vec.run(suite.ZMAT.cartesians_init, True) + + g_mat = GMatrix(suite.ZMAT, suite.s_vec, suite.options) + g_mat.run() + + G_ref = [ + [ + 8.00121376e-05, + -1.32715756e-05, + -1.73338728e-05, + -1.73338729e-05, + -1.02628585e-05, + -1.80496698e-05, + -2.12604120e-05, + -2.04478488e-05, + -2.04478488e-05, + 0.00000000e00, + 0.00000000e00, + 5.00626441e-05, + ], + [ + -1.32715756e-05, + 5.90035575e-04, + -1.42964000e-05, + -1.42962793e-05, + 0.00000000e00, + -1.62927551e-05, + -1.62927552e-05, + 1.75444777e-05, + 1.75444053e-05, + 2.59451267e-05, + -2.59456007e-05, + -3.20145289e-05, + ], + [ + -1.73338728e-05, + -1.42964000e-05, + 5.90035575e-04, + -1.47211823e-05, + 0.00000000e00, + 7.52213196e-06, + 1.84338806e-05, + -1.57546251e-05, + 2.05416834e-05, + 4.34117245e-06, + 2.83001423e-05, + -1.09112087e-05, + ], + [ + -1.73338729e-05, + -1.42962793e-05, + -1.47211823e-05, + 5.90035575e-04, + 0.00000000e00, + 7.52323926e-06, + 1.84338159e-05, + 2.05416834e-05, + -1.57546251e-05, + -2.82999534e-05, + -4.34098373e-06, + -1.09111166e-05, + ], + [ + -1.02628585e-05, + 0.00000000e00, + 0.00000000e00, + 0.00000000e00, + 5.78617728e-04, + -1.21882934e-05, + -1.21882934e-05, + 5.81936740e-06, + 5.82022404e-06, + 4.38837729e-06, + -4.38818656e-06, + 0.00000000e00, + ], + [ + -1.80496698e-05, + -1.62927551e-05, + 7.52213196e-06, + 7.52323926e-06, + -1.21882934e-05, + 1.91331520e-04, + 1.56088852e-05, + -7.79557410e-06, + -7.79672166e-06, + -1.25700962e-05, + 1.25695499e-05, + 6.80353003e-06, + ], + [ + -2.12604120e-05, + -1.62927552e-05, + 1.84338806e-05, + 1.84338159e-05, + -1.21882934e-05, + 1.56088852e-05, + 1.55264109e-04, + 1.00850854e-06, + 1.00856159e-06, + -1.56356767e-05, + 1.56366743e-05, + -1.42465168e-04, + ], + [ + -2.04478488e-05, + 1.75444777e-05, + -1.57546251e-05, + 2.05416834e-05, + 5.81936740e-06, + -7.79557410e-06, + 1.00850854e-06, + 1.55208823e-04, + -1.12229743e-06, + -1.04056524e-05, + -2.64304905e-05, + -1.16816043e-04, + ], + [ + -2.04478488e-05, + 1.75444053e-05, + 2.05416834e-05, + -1.57546251e-05, + 5.82022404e-06, + -7.79672166e-06, + 1.00856159e-06, + -1.12229743e-06, + 1.55208824e-04, + 2.64300382e-05, + 1.04052001e-05, + -1.16815711e-04, + ], + [ + 0.00000000e00, + 2.59451267e-05, + 4.34117245e-06, + -2.82999534e-05, + 4.38837729e-06, + -1.25700962e-05, + -1.56356767e-05, + -1.04056524e-05, + 2.64300382e-05, + 3.76136297e-04, + 1.94198975e-04, + -7.83770679e-05, + ], + [ + 0.00000000e00, + -2.59456007e-05, + 2.83001423e-05, + -4.34098373e-06, + -4.38818656e-06, + 1.25695499e-05, + 1.56366743e-05, + -2.64304905e-05, + 1.04052001e-05, + 1.94198975e-04, + 3.76137316e-04, + 7.83768965e-05, + ], + [ + 5.00626441e-05, + -3.20145289e-05, + -1.09112087e-05, + -1.09111166e-05, + 0.00000000e00, + 6.80353003e-06, + -1.42465168e-04, + -1.16816043e-04, + -1.16815711e-04, + -7.83770679e-05, + 7.83768965e-05, + 3.78284543e-04, + ], + ] + G_ref = np.array(G_ref) + + assert np.allclose(g_mat.G, G_ref, rtol=0.0, atol=1e-8) diff --git a/tests/test_gf_method.py b/concordantmodes/tests/test_gf_method.py similarity index 65% rename from tests/test_gf_method.py rename to concordantmodes/tests/test_gf_method.py index f3d06934..29353663 100644 --- a/tests/test_gf_method.py +++ b/concordantmodes/tests/test_gf_method.py @@ -16,13 +16,21 @@ from concordantmodes.ted import TED from concordantmodes.zmat import Zmat -suite = execute_suite("./ref_data/f_read_test/","Redundant") -suite.run() def test_gf_method(): errors = [] - - GF = GFMethod(suite.G, suite.F, suite.options.tol, suite.options.proj_tol, suite.ZMAT, suite.TED_obj) + + suite = execute_suite("./ref_data/f_read_test/", "Redundant") + suite.run() + + GF = GFMethod( + suite.G, + suite.F, + suite.options.tol, + suite.options.proj_tol, + suite.ZMAT, + suite.TED_obj, + ) GF.run() @@ -41,14 +49,4 @@ def test_gf_method(): 3837.8500878962245, ] - if np.setdiff1d( - GF.freq.round(decimals=10), np.array(ref_freq).round(decimals=10) - ).size: - errors.append( - "Frequencies computed via the GF method do not match the reference." - ) - - assert not errors, "errors occured:\n{}".format("\n".join(errors)) - - -test_gf_method() + assert np.allclose(GF.freq, np.asarray(ref_freq), rtol=0.0, atol=1e-10) diff --git a/tests/test_reap.py b/concordantmodes/tests/test_reap.py similarity index 65% rename from tests/test_reap.py rename to concordantmodes/tests/test_reap.py index 31de349d..df73fd89 100644 --- a/tests/test_reap.py +++ b/concordantmodes/tests/test_reap.py @@ -1,4 +1,5 @@ import fileinput +import math import os import re import shutil @@ -20,37 +21,36 @@ from concordantmodes.transf_disp import TransfDisp from concordantmodes.zmat import Zmat -suite = execute_suite("./ref_data/reap_test/","Redundant") +suite = execute_suite("./ref_data/reap_test/", "Redundant") suite.run() + def test_reap(): suite.options.program = "psi4@master" prog = suite.options.program prog_name = prog.split("@")[0] - + suite.options.energy_regex = r"Giraffe The Energy is\s+(\-\d+\.\d+)" suite.options.success_regex = r"beer" # print(os.getcwd()) os.chdir(suite.path + "/Disps") reap_obj = Reap( - prog_name, - suite.ZMAT, - suite.disps.disp_cart, - suite.options, - suite.disps.n_coord, - suite.GF.L, - suite.algo.indices, - suite.options.energy_regex, - suite.options.gradient_regex, - suite.options.molly_regex_init, - suite.options.success_regex - ) + prog_name, + suite.ZMAT, + suite.disps.disp_cart, + suite.options, + suite.disps.n_coord, + suite.GF.L, + suite.algo.indices, + suite.options.energy_regex, + suite.options.gradient_regex, + suite.options.molly_regex_init, + suite.options.success_regex, + ) reap_obj.run() - - ref_en = -76.332189646734 - - os.chdir("../..") - assert ref_en == reap_obj.m_en_array[1][1] + ref_en = -76.332189646734 + + os.chdir("../..") -# test_reap() + assert math.isclose(ref_en, reap_obj.m_en_array[1][1], rel_tol=0.0, abs_tol=1e-10) diff --git a/concordantmodes/tests/test_s_vectors.py b/concordantmodes/tests/test_s_vectors.py new file mode 100644 index 00000000..1f2e6cae --- /dev/null +++ b/concordantmodes/tests/test_s_vectors.py @@ -0,0 +1,247 @@ +import os +import shutil +import numpy as np +from concordantmodes.ted import TED +from numpy.linalg import inv +from numpy import linalg as LA + +from suite_execute import execute_suite + +from concordantmodes.options import Options +from concordantmodes.s_vectors import SVectors +from concordantmodes.zmat import Zmat + +suite = execute_suite("./ref_data/s_vec_test/", "Custom", s_vec_bool=True) +suite.run() + +# B-tensor ran on INTDER +B_ref_INTDER = [ + -0.9985411814, + -0.0539954540, + 0.0000000186, + 0.9985411814, + 0.0539954540, + -0.0000000186, + 0.0000000000, + 0.0000000000, + 0.0000000000, + 0.0000000000, + 0.0000000000, + 0.0000000000, + 0.0000000000, + 0.0000000000, + 0.0000000000, + 0.0000000000, + 0.0000000000, + 0.0000000000, + 0.3415577087, + -0.9398608036, + 0.0000390060, + 0.0000000000, + 0.0000000000, + 0.0000000000, + -0.3415577087, + 0.9398608036, + -0.0000390060, + 0.0000000000, + 0.0000000000, + 0.0000000000, + 0.0000000000, + 0.0000000000, + 0.0000000000, + 0.0000000000, + 0.0000000000, + 0.0000000000, + 0.3547641089, + 0.4616317820, + -0.8130427571, + 0.0000000000, + 0.0000000000, + 0.0000000000, + 0.0000000000, + 0.0000000000, + 0.0000000000, + -0.3547641089, + -0.4616317820, + 0.8130427571, + 0.0000000000, + 0.0000000000, + 0.0000000000, + 0.0000000000, + 0.0000000000, + 0.0000000000, + 0.3547607114, + 0.4616952226, + 0.8130082159, + 0.0000000000, + 0.0000000000, + 0.0000000000, + 0.0000000000, + 0.0000000000, + 0.0000000000, + 0.0000000000, + 0.0000000000, + 0.0000000000, + -0.3547607114, + -0.4616952226, + -0.8130082159, + 0.0000000000, + 0.0000000000, + 0.0000000000, + 0.0000000000, + 0.0000000000, + 0.0000000000, + -0.3503184562, + 0.9366306525, + 0.0000008880, + 0.0000000000, + 0.0000000000, + 0.0000000000, + 0.0000000000, + 0.0000000000, + 0.0000000000, + 0.0000000000, + 0.0000000000, + 0.0000000000, + 0.3503184562, + -0.9366306525, + -0.0000008880, + -0.0380023722, + 0.7027801558, + 0.0000006509, + -0.9382188310, + -1.0679062637, + -0.0000009208, + 0.0000000000, + 0.0000000000, + 0.0000000000, + 0.0000000000, + 0.0000000000, + 0.0000000000, + 0.0000000000, + 0.0000000000, + 0.0000000000, + 0.9762212031, + 0.3651261079, + 0.0000002699, + 0.8251633666, + 1.0164658738, + -0.0000395779, + 0.0380023721, + -0.7027801552, + 0.0000286922, + -0.8631657387, + -0.3136857186, + 0.0000108857, + 0.0000000000, + 0.0000000000, + 0.0000000000, + 0.0000000000, + 0.0000000000, + 0.0000000000, + 0.0000000000, + 0.0000000000, + 0.0000000000, + 0.8710959025, + -0.4550382470, + 0.9227364964, + -0.0181444829, + 0.3355468016, + -0.6184037915, + 0.0000000000, + 0.0000000000, + 0.0000000000, + -0.8529514196, + 0.1194914454, + -0.3043327049, + 0.0000000000, + 0.0000000000, + 0.0000000000, + 0.0000000000, + 0.0000000000, + 0.0000000000, + 0.8710997622, + -0.4551102486, + -0.9226973463, + -0.0181470691, + 0.3355950550, + 0.6183775308, + 0.0000000000, + 0.0000000000, + 0.0000000000, + 0.0000000000, + 0.0000000000, + 0.0000000000, + -0.8529526931, + 0.1195151936, + 0.3043198155, + 0.0000000000, + 0.0000000000, + 0.0000000000, + 0.0605180559, + -1.1191643373, + -0.8297518682, + -0.0136825993, + 0.2530336329, + 1.4507337555, + 0.0000000000, + 0.0000000000, + 0.0000000000, + -0.0468353818, + 0.8661296968, + 0.4713374292, + 0.0000000000, + 0.0000000000, + 0.0000000000, + -0.0000000749, + 0.0000010076, + -1.0923193164, + -0.0605155392, + 1.1191172225, + -0.8298394512, + 0.0136822035, + -0.2530253119, + 1.4507535579, + 0.0000000000, + 0.0000000000, + 0.0000000000, + 0.0000000000, + 0.0000000000, + 0.0000000000, + 0.0468334106, + -0.8660929182, + 0.4714052098, + -0.0000000749, + 0.0000010076, + -1.0923193164, + -2.1071998375, + 0.6422844466, + -0.0000271200, + 0.0000000000, + 0.0000000000, + 0.0000000000, + 0.8631657387, + 0.3136857185, + -0.0000127766, + 0.6220183952, + -0.4779861168, + 0.0000199483, + 0.6220157036, + -0.4779840484, + 0.0000199482, + 0.0000000000, + 0.0000000000, + 0.0000000000, +] +B_ref_INTDER = np.array(B_ref_INTDER) +B_ref_INTDER = B_ref_INTDER.reshape((12, 18)) +B_ref_INTDER[5:] *= 0.529177210903 + + +def test_compute_B(): + errors = [] + s_vec = SVectors(suite.ZMAT, suite.options, suite.ZMAT.variable_dictionary_init) + s_vec.run(suite.ZMAT.cartesians_init, True) + + assert np.allclose(s_vec.B, B_ref_INTDER, rtol=0.0, atol=1e-8) + diff --git a/tests/test_transf_disp.py b/concordantmodes/tests/test_transf_disp.py similarity index 80% rename from tests/test_transf_disp.py rename to concordantmodes/tests/test_transf_disp.py index 2245f426..a0b528f7 100644 --- a/tests/test_transf_disp.py +++ b/concordantmodes/tests/test_transf_disp.py @@ -18,11 +18,12 @@ from concordantmodes.transf_disp import TransfDisp from concordantmodes.zmat import Zmat -print(os.getcwd()) -suite = execute_suite("./ref_data/f_read_test/","Redundant") -suite.run() def test_transf_disp(): + print(os.getcwd()) + suite = execute_suite("./ref_data/f_read_test/", "Redundant") + suite.run() + errors = [] disps = TransfDisp( @@ -47,11 +48,4 @@ def test_transf_disp(): [1.941172931083388, -1.5774905865156932, -0.0019238478290682895], ] - - if np.setdiff1d(np.array(disp_ref), disps.p_disp[3][3].tolist()).size: - errors.append("Computed Displacement does not match the reference.") - - assert not errors, "errors occured:\n{}".format("\n".join(errors)) - - -test_transf_disp() + assert np.allclose(np.asarray(disp_ref), disps.p_disp[3][3], rtol=0.0, atol=1e-8) diff --git a/concordantmodes/tests/test_zmat.py b/concordantmodes/tests/test_zmat.py new file mode 100644 index 00000000..526f684a --- /dev/null +++ b/concordantmodes/tests/test_zmat.py @@ -0,0 +1,358 @@ +from functools import reduce +import pytest +import numpy as np +import os +import shutil +import re + +from concordantmodes.int2cart import Int2Cart +from concordantmodes.transf_disp import TransfDisp +from concordantmodes.options import Options +from concordantmodes.zmat import Zmat + +coord1 = "Redundant" +coord2 = "ZMAT" +coord3 = "Custom" +file1 = "zmat_red" +file2 = "zmat_zmat" +file3 = "zmat_custom" +# ZMAT read data +ref_Red = ["1 2\n", "1 3\n", "1 4\n", "1 5\n", "2 6\n"] +ref_ZMAT = ["C\n", "O 1\n", "H 1 2\n", "H 1 2 3\n", "H 1 2 4\n", "H 2 1 3\n"] +ref_Custom = [ + "1 2\n", + "1 3\n", + "1 4\n", + "1 5\n", + "2 6\n", + "2 1 3\n", + "2 1 4\n", + "2 1 5\n", + "3 1 4\n", + "4 1 5\n", + "5 1 3\n", + "6 2 1\n", + "6 2 1 4 T\n", + "4 1 3 5 O\n", + "3 1 2 6 Lx\n", + "3 1 2 6 Ly\n", + "5 1 2 4 L\n", +] +zmat_read = [ + (coord1, ref_Red, file1), + (coord2, ref_ZMAT, file2), + (coord2, ref_Custom, file3), +] + + +def make_zmat(type: str, option: str): + os.chdir("./ref_data/zmat_test/") + options = Options() + + options.coords = option + ZMAT = Zmat(options) + output_test_red = ZMAT.zmat_read(type) + ZMAT.zmat_process(output_test_red) + os.chdir("../../") + return ZMAT + + +zmat = make_zmat("zmat_zmat", "ZMAT") +redundant_zmat = make_zmat("zmat_red", "Redundant") +custom_zmat = make_zmat("zmat_custom", "Custom") + +ref_bond_indices = [ + (zmat, [["2", "1"], ["3", "1"], ["4", "1"], ["5", "1"], ["6", "2"]]), + (redundant_zmat, [["1", "2"], ["1", "3"], ["1", "4"], ["1", "5"], ["2", "6"]]), + (custom_zmat, [("1", "2"), ("1", "3"), ("1", "4"), ("1", "5"), ("2", "6")]), +] + +ref_bond_variables = [ + (zmat, ["R1", "R2", "R3", "R4", "R5"]), + (redundant_zmat, ["R1", "R2", "R3", "R4", "R5"]), + (custom_zmat, ["R1", "R2", "R3", "R4", "R5"]), +] + +ref_angle_indices = [ + (zmat, [["3", "1", "2"], ["4", "1", "2"], ["5", "1", "2"], ["6", "2", "1"]]), + ( + redundant_zmat, + [ + ["2", "1", "3"], + ["2", "1", "4"], + ["2", "1", "5"], + ["1", "2", "6"], + ["3", "1", "4"], + ["3", "1", "5"], + ["4", "1", "5"], + ], + ), + ( + custom_zmat, + [ + ("2", "1", "3"), + ("2", "1", "4"), + ("2", "1", "5"), + ("3", "1", "4"), + ("4", "1", "5"), + ("5", "1", "3"), + ("6", "2", "1"), + ], + ), +] + +ref_angle_variables = [ + (zmat, ["A2", "A3", "A4", "A5"]), + (redundant_zmat, ["A1", "A2", "A3", "A4", "A5", "A6", "A7"]), + (custom_zmat, ["A1", "A2", "A3", "A4", "A5", "A6", "A7"]), +] + +ref_tors_indices = [ + (zmat, [["4", "1", "2", "3"], ["5", "1", "2", "4"], ["6", "2", "1", "3"]]), + ( + redundant_zmat, + [ + ["3", "1", "2", "4"], + ["3", "1", "2", "5"], + ["3", "1", "2", "6"], + ["2", "1", "3", "4"], + ["2", "1", "3", "5"], + ["4", "1", "2", "5"], + ["4", "1", "2", "6"], + ["2", "1", "4", "3"], + ["2", "1", "4", "5"], + ["5", "1", "2", "6"], + ["2", "1", "5", "3"], + ["2", "1", "5", "4"], + ["4", "1", "3", "5"], + ["3", "1", "4", "5"], + ["3", "1", "5", "4"], + ], + ), + (custom_zmat, [("6", "2", "1", "4")]), +] + +ref_tors_variables = [ + (zmat, ["D3", "D4", "D5"]), + ( + redundant_zmat, + [ + "D1", + "D2", + "D3", + "D4", + "D5", + "D6", + "D7", + "D8", + "D9", + "D10", + "D11", + "D12", + "D13", + "D14", + "D15", + ], + ), + (custom_zmat, ["D1"]), +] + +ref_oop_indices = (custom_zmat.oop_indices, [("4", "1", "3", "5")]) +ref_lin_indices = (custom_zmat.lin_indices, [("5", "1", "2", "4")]) +ref_linx_indices = (custom_zmat.linx_indices, [("3", "1", "2", "6")]) +ref_liny_indices = (custom_zmat.liny_indices, [("3", "1", "2", "6")]) +ref_oop_variables = (custom_zmat.oop_variables, ["O1"]) +ref_lin_variables = (custom_zmat.lin_variables, ["L1"]) +ref_linx_variables = (custom_zmat.linx_variables, ["Lx1"]) +ref_liny_variables = (custom_zmat.liny_variables, ["Ly1"]) + + +@pytest.mark.parametrize("option, expected, file_name", zmat_read) +def test_zmat_read(option, expected, file_name): + os.chdir("./ref_data/zmat_test/") + options = Options() + + options.coords = option + ZMAT = Zmat(options) + + output_test = ZMAT.zmat_read(file_name) + + os.chdir("../../") + assert expected == output_test + + +@pytest.mark.parametrize( + "ZMAT, ref_bond_indices", + ref_bond_indices, + ids=["standard zmat", "automatic redundant", "custom"], +) +def test_zmat_bond_indices(ZMAT, ref_bond_indices): + if isinstance(ZMAT.bond_indices, np.ndarray): + ZMAT.bond_indices = ZMAT.bond_indices.tolist() + assert ZMAT.bond_indices == ref_bond_indices + + +@pytest.mark.parametrize( + "ZMAT, ref_bond_variables", + ref_bond_variables, + ids=["standard zmat", "automatic redundant", "custom"], +) +def test_zmat_bond_variables(ZMAT, ref_bond_variables): + assert list(ZMAT.bond_variables) == ref_bond_variables + + +@pytest.mark.parametrize( + "ZMAT, ref_angle_indices", + ref_angle_indices, + ids=["standard zmat", "automatic redundant", "custom"], +) +def test_zmat_angle_indices(ZMAT, ref_angle_indices): + if isinstance(ZMAT.angle_indices, np.ndarray): + ZMAT.angle_indices = ZMAT.angle_indices.tolist() + assert list(ZMAT.angle_indices) == ref_angle_indices + + +@pytest.mark.parametrize( + "ZMAT, ref_angle_variables", + ref_angle_variables, + ids=["standard zmat", "automatic redundant", "custom"], +) +def test_zmat_angle_variables(ZMAT, ref_angle_variables): + assert list(ZMAT.angle_variables) == ref_angle_variables + + +@pytest.mark.parametrize( + "ZMAT, ref_tors_indices", + ref_tors_indices, + ids=["standard zmat", "automatic redundant", "custom"], +) +def test_zmat_torsion_indices(ZMAT, ref_tors_indices): + if isinstance(ZMAT.torsion_indices, np.ndarray): + ZMAT.torsion_indices = ZMAT.torsion_indices.tolist() + print(ZMAT.torsion_indices) + print(ref_tors_indices) + assert list(ZMAT.torsion_indices) == ref_tors_indices + + +@pytest.mark.parametrize( + "ZMAT, ref_tors_variables", + ref_tors_variables, + ids=["standard zmat", "automatic redundant", "custom"], +) +def test_zmat_torsion_variables(ZMAT, ref_tors_variables): + assert list(ZMAT.torsion_variables) == ref_tors_variables + + +@pytest.mark.parametrize( + "custom_zmat_coords, reference_coords", + [ + ref_oop_indices, + ref_oop_variables, + ref_lin_indices, + ref_lin_variables, + ref_linx_indices, + ref_linx_variables, + ref_liny_indices, + ref_liny_variables, + ], + ids=[ + "redundant out of plane indices", + "redundant out of place variables", + "redundant lin indices", + "redundant lin variables", + "redundant linx indices", + "redundant linx variables", + "redundant_liny indices", + "redundant_liny variables", + ], +) +def test_custom_zmat(custom_zmat_coords, reference_coords): + assert custom_zmat_coords == reference_coords + + +# Only need to test the Custom internal coordinates +# TODO pythonize +def test_zmat_calc(): + os.chdir("./ref_data/zmat_test/") + options = Options() + errors = [] + + options.coords = "Custom" + ZMAT = Zmat(options) + output_test_red = ZMAT.zmat_read("zmat_custom") + ZMAT.zmat_process(output_test_red) + + ZMAT.zmat_calc() + + var_dict_ref = { + "R1": 2.685006407296404, + "R2": 2.0576342503795035, + "R3": 2.068739344106188, + "R4": 2.068739340043222, + "R5": 1.8130883453288267, + "A1": 106.8765896566676, + "A2": 112.2824413394013, + "A3": 112.28244150454864, + "A4": 108.22376477570377, + "A5": 108.7851835780631, + "A6": 108.22360552816234, + "A7": 107.41157765289944, + "D1": 61.480653653479756, + "O1": 57.2185581514689, + "L1": -45.926274971749756, + "Lx1": -54.67048011096265, + "Ly1": -0.0022793163188044303, + } + var_dict_custom = ZMAT.variable_dictionary_final + + if np.setdiff1d(var_dict_ref, var_dict_custom).size: + errors.append("Custom variables do not match.") + + os.chdir("../../") + assert not errors, "errors occured:\n{}".format("\n".join(errors)) + + +# Only need to test the Custom internal coordinates +def test_zmat_compile(): + os.chdir("./ref_data/zmat_test/") + options = Options() + errors = [] + + options.coords = "Custom" + ZMAT = Zmat(options) + output_test_custom = ZMAT.zmat_read("zmat_custom") + ZMAT.zmat_process(output_test_custom) + + ZMAT.zmat_calc() + + ZMAT.zmat_compile() + + print(ZMAT.index_dictionary) + + index_dict_ref = { + "R1": ("1", "2"), + "R2": ("1", "3"), + "R3": ("1", "4"), + "R4": ("1", "5"), + "R5": ("2", "6"), + "A1": ("2", "1", "3"), + "A2": ("2", "1", "4"), + "A3": ("2", "1", "5"), + "A4": ("3", "1", "4"), + "A5": ("4", "1", "5"), + "A6": ("5", "1", "3"), + "A7": ("6", "2", "1"), + "D1": ("6", "2", "1", "4"), + "O1": ("4", "1", "3", "5"), + "L1": ("5", "1", "2", "4"), + "Lx1": ("3", "1", "2", "6"), + "Ly1": ("3", "1", "2", "6"), + } + index_dict_custom = ZMAT.index_dictionary + + if np.setdiff1d(index_dict_ref, index_dict_custom).size: + errors.append("Custom indices do not match.") + + os.chdir("../../") + assert not errors, "errors occured:\n{}".format("\n".join(errors)) + diff --git a/transf_disp.py b/concordantmodes/transf_disp.py similarity index 100% rename from transf_disp.py rename to concordantmodes/transf_disp.py diff --git a/vulcan_template.py b/concordantmodes/vulcan_template.py similarity index 100% rename from vulcan_template.py rename to concordantmodes/vulcan_template.py diff --git a/zmat.py b/concordantmodes/zmat.py similarity index 84% rename from zmat.py rename to concordantmodes/zmat.py index a09a003b..61a09c06 100644 --- a/zmat.py +++ b/concordantmodes/zmat.py @@ -220,20 +220,18 @@ def zmat_process(self, zmat_output): (len(self.cartesians_init), len(self.cartesians_init)) ) N = len(self.cartesians_init) - adj_mat = np.zeros((N,N)) + adj_mat = np.zeros((N, N)) for i in range(len(self.cartesians_init)): for j in range(i): inter_atomic_len[j, i] = transdisp_inter.calc_bond( self.cartesians_init[i], self.cartesians_init[j] ) - if inter_atomic_len[ - j, i - ] < self.options.bond_threshold * ( + if inter_atomic_len[j, i] < self.options.bond_threshold * ( c_r.get(self.atom_list[i]) + c_r.get(self.atom_list[j]) ): count += 1 - adj_mat[i,j] = 1 - adj_mat[j,i] = 1 + adj_mat[i, j] = 1 + adj_mat[j, i] = 1 self.bond_indices = np.append( self.bond_indices, np.array([str(j + 1), str(i + 1)]) ) @@ -246,9 +244,9 @@ def zmat_process(self, zmat_output): for i in range(len(adj_mat)): print("Degree of vertex " + str(i)) print(np.sum(adj_mat[i])) - adj_mat2 = np.dot(adj_mat,adj_mat) + adj_mat2 = np.dot(adj_mat, adj_mat) for i in range(len(adj_mat2)): - adj_mat2[i,i] = 0 + adj_mat2[i, i] = 0 print("Covalent Radius Scale Factor:") print(self.options.bond_threshold) print("Resulting bond indices:") @@ -287,53 +285,67 @@ def zmat_process(self, zmat_output): oop_count = 0 for i in range(len(self.angle_indices)): for j in range(len(self.bond_indices)): - a = np.setdiff1d( - self.angle_indices[i], self.bond_indices[j] - ) - b = np.intersect1d( - self.angle_indices[i], self.bond_indices[j] - ) - c = np.setdiff1d( - self.bond_indices[j], self.angle_indices[i] - ) + a = np.setdiff1d(self.angle_indices[i], self.bond_indices[j]) + b = np.intersect1d(self.angle_indices[i], self.bond_indices[j]) + c = np.setdiff1d(self.bond_indices[j], self.angle_indices[i]) if len(c) == 1: - d = np.where(self.bond_indices[j]==c)[0][0] + d = np.where(self.bond_indices[j] == c)[0][0] f = 1 - d g = self.bond_indices[j][f] - h = np.where(self.angle_indices[i]==g)[0][0] + h = np.where(self.angle_indices[i] == g)[0][0] if h == 1: # This is an out of plane bend - oop = np.array([self.bond_indices[j][d],self.bond_indices[j][f],a[0],a[1]]) + oop = np.array( + [ + self.bond_indices[j][d], + self.bond_indices[j][f], + a[0], + a[1], + ] + ) self.oop_indices = np.append(self.oop_indices, oop, axis=0) else: # This is a torsion if h: - tor = np.append(self.angle_indices[i].copy(),self.bond_indices[j][d]) + tor = np.append( + self.angle_indices[i].copy(), + self.bond_indices[j][d], + ) else: - tor = np.append(self.bond_indices[j][d],self.angle_indices[i].copy()) - self.torsion_indices = np.append(self.torsion_indices, tor, axis=0) - + tor = np.append( + self.bond_indices[j][d], + self.angle_indices[i].copy(), + ) + self.torsion_indices = np.append( + self.torsion_indices, tor, axis=0 + ) + self.torsion_indices = self.torsion_indices.reshape((-1, 4)) - + # Eliminate all redundancies - self.torsion_indices = np.unique(self.torsion_indices,axis=0) - + self.torsion_indices = np.unique(self.torsion_indices, axis=0) + del_list = np.array([]) for i in range(len(self.torsion_indices)): for j in range(len(self.torsion_indices) - i - 1): - a = np.array([self.torsion_indices[i],np.flip(self.torsion_indices[i+j+1])]) - a = np.unique(a,axis=0) + a = np.array( + [ + self.torsion_indices[i], + np.flip(self.torsion_indices[i + j + 1]), + ] + ) + a = np.unique(a, axis=0) if len(a) == 1: - del_list = np.append(del_list,[i+j+1]) - + del_list = np.append(del_list, [i + j + 1]) + del_list = del_list.astype(int) - self.torsion_indices = np.delete(self.torsion_indices,del_list,axis=0) + self.torsion_indices = np.delete(self.torsion_indices, del_list, axis=0) self.oop_indices = self.oop_indices.reshape((-1, 4)) - + for i in range(len(self.torsion_indices)): - self.torsion_variables.append("D" + str(i+1)) + self.torsion_variables.append("D" + str(i + 1)) for i in range(len(self.oop_indices)): - self.oop_variables.append("O" + str(i+1)) + self.oop_variables.append("O" + str(i + 1)) if self.options.topo_analysis: X_len_walks_dict = {} @@ -342,83 +354,109 @@ def zmat_process(self, zmat_output): X_len_walks_dict["4_length_walks"] = self.torsion_indices.copy() count = 4 - + # self.options.topo_max_it = 4 - + prev_walks = self.torsion_indices.copy() while True: new_walks = np.array([]) for i in range(len(prev_walks)): for j in range(len(self.bond_indices)): - a = np.where(prev_walks[i]==self.bond_indices[j][0])[0] - b = np.where(prev_walks[i]==self.bond_indices[j][1])[0] + a = np.where(prev_walks[i] == self.bond_indices[j][0])[0] + b = np.where(prev_walks[i] == self.bond_indices[j][1])[0] if len(a) and not len(b): if not a[0]: - new_walk = np.append(self.bond_indices[j][1],prev_walks[i].copy()) - new_walks = np.append(new_walks,new_walk) - elif a[0]==count-1: - new_walk = np.append(prev_walks[i].copy(),self.bond_indices[j][1]) - new_walks = np.append(new_walks,new_walk) + new_walk = np.append( + self.bond_indices[j][1], prev_walks[i].copy() + ) + new_walks = np.append(new_walks, new_walk) + elif a[0] == count - 1: + new_walk = np.append( + prev_walks[i].copy(), self.bond_indices[j][1] + ) + new_walks = np.append(new_walks, new_walk) if len(b) and not len(a): if not b[0]: - new_walk = np.append(self.bond_indices[j][0],prev_walks[i].copy()) - new_walks = np.append(new_walks,new_walk) - elif b[0]==count-1: - new_walk = np.append(prev_walks[i].copy(),self.bond_indices[j][0]) - new_walks = np.append(new_walks,new_walk) + new_walk = np.append( + self.bond_indices[j][0], prev_walks[i].copy() + ) + new_walks = np.append(new_walks, new_walk) + elif b[0] == count - 1: + new_walk = np.append( + prev_walks[i].copy(), self.bond_indices[j][0] + ) + new_walks = np.append(new_walks, new_walk) count += 1 # print(count) - new_walks = new_walks.reshape((-1,count)) - new_walks = np.unique(new_walks,axis=0) + new_walks = new_walks.reshape((-1, count)) + new_walks = np.unique(new_walks, axis=0) del_list = np.array([]) for i in range(len(new_walks)): for j in range(len(new_walks) - i - 1): - a = np.array([new_walks[i],np.flip(new_walks[i+j+1])]) - a = np.unique(a,axis=0) + a = np.array([new_walks[i], np.flip(new_walks[i + j + 1])]) + a = np.unique(a, axis=0) if len(a) == 1: - del_list = np.append(del_list,[i+j+1]) - + del_list = np.append(del_list, [i + j + 1]) + del_list = del_list.astype(int) - new_walks = np.delete(new_walks,del_list,axis=0) + new_walks = np.delete(new_walks, del_list, axis=0) prev_walks = new_walks if count > self.options.topo_max_it or not len(new_walks): - print("Walk generator has terminated at walk lengths of " + str(count)) + print( + "Walk generator has terminated at walk lengths of " + + str(count) + ) break X_len_walks_dict[str(count) + "_length_walks"] = new_walks print(str(count) + "_length_walks") print(len(new_walks)) print(new_walks) - dict_len = len(X_len_walks_dict) - 1 cycles_dict = {} for i in range(dict_len): - print(str(i+3)) - cycles_dict[str(i+3)] = np.array([]) - for j in range(len(X_len_walks_dict[str(i+3) + "_length_walks"])): - a = np.array([X_len_walks_dict[str(i+3) + "_length_walks"][j][0],X_len_walks_dict[str(i+3) + "_length_walks"][j][-1]]) + print(str(i + 3)) + cycles_dict[str(i + 3)] = np.array([]) + for j in range(len(X_len_walks_dict[str(i + 3) + "_length_walks"])): + a = np.array( + [ + X_len_walks_dict[str(i + 3) + "_length_walks"][j][0], + X_len_walks_dict[str(i + 3) + "_length_walks"][j][-1], + ] + ) for k in range(len(self.bond_indices)): - b = np.intersect1d(a,self.bond_indices[k]) + b = np.intersect1d(a, self.bond_indices[k]) if len(b) == 2: - cycle = X_len_walks_dict[str(i+3) + "_length_walks"][j].copy() - cycles_dict[str(i+3)] = np.append(cycles_dict[str(i+3)],cycle) - cycles_dict[str(i+3)] = cycles_dict[str(i+3)].reshape((-1,i+3)) + cycle = X_len_walks_dict[str(i + 3) + "_length_walks"][ + j + ].copy() + cycles_dict[str(i + 3)] = np.append( + cycles_dict[str(i + 3)], cycle + ) + cycles_dict[str(i + 3)] = cycles_dict[str(i + 3)].reshape( + (-1, i + 3) + ) del_array = np.array([]) - if len(cycles_dict[str(i+3)]): - for j in range(len(cycles_dict[str(i+3)])): - for k in range(len(cycles_dict[str(i+3)]) - j - 1): - a = np.intersect1d(cycles_dict[str(i+3)][j],cycles_dict[str(i+3)][k + j + 1]) - if len(a) == len(cycles_dict[str(i+3)][0]): - del_array = np.append(del_array,[k + j + 1]) + if len(cycles_dict[str(i + 3)]): + for j in range(len(cycles_dict[str(i + 3)])): + for k in range(len(cycles_dict[str(i + 3)]) - j - 1): + a = np.intersect1d( + cycles_dict[str(i + 3)][j], + cycles_dict[str(i + 3)][k + j + 1], + ) + if len(a) == len(cycles_dict[str(i + 3)][0]): + del_array = np.append(del_array, [k + j + 1]) del_array = del_array.astype(int) del_array = np.unique(del_array) - cycles_dict[str(i+3)] = np.delete(cycles_dict[str(i+3)],del_array,axis=0) - print(cycles_dict[str(i+3)]) - + cycles_dict[str(i + 3)] = np.delete( + cycles_dict[str(i + 3)], del_array, axis=0 + ) + print(cycles_dict[str(i + 3)]) + # raise RuntimeError elif self.options.coords.upper() == "CUSTOM": diff --git a/devtools/conda-envs/base.yaml b/devtools/conda-envs/base.yaml new file mode 100644 index 00000000..b53f62af --- /dev/null +++ b/devtools/conda-envs/base.yaml @@ -0,0 +1,8 @@ +name: scipy +channels: + - conda-forge + +dependencies: + - numpy>=1.18 + - scipy>=1.9 + - sympy diff --git a/Example/1_H2O/molpro/CMA_0B/Redundants/fc.dat b/examples/1_H2O/molpro/CMA0/No_Spec_Red/fc.dat similarity index 100% rename from Example/1_H2O/molpro/CMA_0B/Redundants/fc.dat rename to examples/1_H2O/molpro/CMA0/No_Spec_Red/fc.dat diff --git a/Example/1_H2O/molpro/CMA_0B/No_Spec_Red/main.py b/examples/1_H2O/molpro/CMA0/No_Spec_Red/main.py similarity index 100% rename from Example/1_H2O/molpro/CMA_0B/No_Spec_Red/main.py rename to examples/1_H2O/molpro/CMA0/No_Spec_Red/main.py diff --git a/Example/1_H2O/molpro/CMA_0B/No_Spec_Red/template.dat b/examples/1_H2O/molpro/CMA0/No_Spec_Red/template.dat similarity index 100% rename from Example/1_H2O/molpro/CMA_0B/No_Spec_Red/template.dat rename to examples/1_H2O/molpro/CMA0/No_Spec_Red/template.dat diff --git a/Example/1_H2O/molpro/CMA_0B/No_Spec_Red/zmat b/examples/1_H2O/molpro/CMA0/No_Spec_Red/zmat similarity index 100% rename from Example/1_H2O/molpro/CMA_0B/No_Spec_Red/zmat rename to examples/1_H2O/molpro/CMA0/No_Spec_Red/zmat diff --git a/Example/1_H2O/molpro/CMA_0B/ZMAT/fc.dat b/examples/1_H2O/molpro/CMA0/Redundants/fc.dat similarity index 100% rename from Example/1_H2O/molpro/CMA_0B/ZMAT/fc.dat rename to examples/1_H2O/molpro/CMA0/Redundants/fc.dat diff --git a/Example/1_H2O/molpro/CMA_0B/Redundants/main.py b/examples/1_H2O/molpro/CMA0/Redundants/main.py similarity index 100% rename from Example/1_H2O/molpro/CMA_0B/Redundants/main.py rename to examples/1_H2O/molpro/CMA0/Redundants/main.py diff --git a/Example/1_H2O/molpro/CMA_0B/Redundants/template.dat b/examples/1_H2O/molpro/CMA0/Redundants/template.dat similarity index 100% rename from Example/1_H2O/molpro/CMA_0B/Redundants/template.dat rename to examples/1_H2O/molpro/CMA0/Redundants/template.dat diff --git a/Example/1_H2O/molpro/CMA_0B/Redundants/zmat b/examples/1_H2O/molpro/CMA0/Redundants/zmat similarity index 100% rename from Example/1_H2O/molpro/CMA_0B/Redundants/zmat rename to examples/1_H2O/molpro/CMA0/Redundants/zmat diff --git a/Example/1_H2O/psi4/CMA_0B/No_Spec_red/fc.dat b/examples/1_H2O/molpro/CMA0/ZMAT/fc.dat similarity index 100% rename from Example/1_H2O/psi4/CMA_0B/No_Spec_red/fc.dat rename to examples/1_H2O/molpro/CMA0/ZMAT/fc.dat diff --git a/Example/1_H2O/molpro/CMA_0B/ZMAT/main.py b/examples/1_H2O/molpro/CMA0/ZMAT/main.py similarity index 100% rename from Example/1_H2O/molpro/CMA_0B/ZMAT/main.py rename to examples/1_H2O/molpro/CMA0/ZMAT/main.py diff --git a/Example/1_H2O/molpro/CMA_0B/ZMAT/template.dat b/examples/1_H2O/molpro/CMA0/ZMAT/template.dat similarity index 100% rename from Example/1_H2O/molpro/CMA_0B/ZMAT/template.dat rename to examples/1_H2O/molpro/CMA0/ZMAT/template.dat diff --git a/Example/1_H2O/psi4/CMA_0B/ZMAT/zmat b/examples/1_H2O/molpro/CMA0/ZMAT/zmat similarity index 100% rename from Example/1_H2O/psi4/CMA_0B/ZMAT/zmat rename to examples/1_H2O/molpro/CMA0/ZMAT/zmat diff --git a/Example/1_H2O/molpro/CMA_0A/main.py b/examples/1_H2O/molpro/CMA1/main.py similarity index 100% rename from Example/1_H2O/molpro/CMA_0A/main.py rename to examples/1_H2O/molpro/CMA1/main.py diff --git a/examples/1_H2O/molpro/CMA1/nohup.out b/examples/1_H2O/molpro/CMA1/nohup.out new file mode 100644 index 00000000..8e8f52d8 --- /dev/null +++ b/examples/1_H2O/molpro/CMA1/nohup.out @@ -0,0 +1,815 @@ +Initial Geometric Internal Coordinate Values: +['1' '2'] R1 = 1.8130525861320914 +['2' '3'] R2 = 1.8130525861320914 +['1' '2' '3'] A1 = 103.58217001794341 +Final Geometric Internal Coordinate Values: +['1' '2'] R1 = 1.8130525861320914 +['2' '3'] R2 = 1.8130525861320914 +['1' '2' '3'] A1 = 103.58217001794341 +Final - Initial Geometric Internal Coordinate Values: +R1 = 0.0 +R2 = 0.0 +A1 = 0.0 +proj singular values: +[1.53208488 1.494938 0.88182498] + frequency #: 1 2 3 +-------------------------------------------------- + frequency: 0.0 0.0 0.0 +-------------------------------------------------- + H1 O2 STRE: 31.5 50.0 18.5 + O2 H3 STRE: 31.5 50.0 18.5 + H1 O2 H3 BEND: 37.1 -0.0 62.9 + +Normal Coordinate Values: +Normal Coordinate #1 : -0.93281 +Normal Coordinate #2 : 0.00000 +Normal Coordinate #3 : -2.99541 +Length of regex list 4 +regex! \SCFDZ\s*=\s+(\-\d+\.\d+) +Multiple energy regex module +Idk what this var is, but only works for single points +If something looks wrong with the final frequencies, check these energies! +(Job number 1 == Reference energy) :D +this is the energy regex re.compile('\\SCFDZ\\s*=\\s+(\\-\\d+\\.\\d+)') +Reference energy: -76.02668079 +-76.02683111 +-76.0264922 +-76.02680186 +-76.02646413 +-76.02690042 +-76.02634718 +-76.02665213 +-76.02665213 +-76.02674108 +-76.02652666 +-76.02677018 +-76.02655489 +Relative energies plus-displacements on the diagonal and plus/plus-displacements on the off-diagonal elements +[[ 1.50e-04 1.21e-04 2.20e-04] + [ 0.00e+00 -2.87e-05 6.03e-05] + [ 0.00e+00 0.00e+00 8.94e-05]] +Relative energies minus-displacements on the diagonal and minus/minus-displacements on the off-diagonal elements +[[-1.89e-04 -2.17e-04 -3.34e-04] + [ 0.00e+00 -2.87e-05 -1.54e-04] + [ 0.00e+00 0.00e+00 -1.26e-04]] +-76.02655489 +hella reap objs +[] +regex! MP2DZ\s*=\s+(\-\d+\.\d+) +Multiple energy regex module +Idk what this var is, but only works for single points +If something looks wrong with the final frequencies, check these energies! +(Job number 1 == Reference energy) :D +this is the energy regex re.compile('MP2DZ\\s*=\\s+(\\-\\d+\\.\\d+) ') +Reference energy: -76.22855614 +-76.22845921 +-76.22861622 +-76.22842959 +-76.22858777 +-76.22841369 +-76.22858542 +-76.22852712 +-76.22852712 +-76.22850192 +-76.22851653 +-76.22853138 +-76.22854513 +Relative energies plus-displacements on the diagonal and plus/plus-displacements on the off-diagonal elements +[[-9.69e-05 -1.27e-04 -1.42e-04] + [ 0.00e+00 -2.90e-05 -5.42e-05] + [ 0.00e+00 0.00e+00 -2.48e-05]] +Relative energies minus-displacements on the diagonal and minus/minus-displacements on the off-diagonal elements +[[ 6.01e-05 3.16e-05 2.93e-05] + [ 0.00e+00 -2.90e-05 -3.96e-05] + [ 0.00e+00 0.00e+00 -1.10e-05]] +-76.22854513 +hella reap objs +[, ] +regex! CCSDDZ\s*=\s+(\-\d+\.\d+) +Multiple energy regex module +Idk what this var is, but only works for single points +If something looks wrong with the final frequencies, check these energies! +(Job number 1 == Reference energy) :D +this is the energy regex re.compile('CCSDDZ\\s*=\\s+(\\-\\d+\\.\\d+) ') +Reference energy: -76.23811326 +-76.23801873 +-76.23817075 +-76.2379894 +-76.2381426 +-76.23796638 +-76.23814722 +-76.23808452 +-76.23808452 +-76.23805221 +-76.23808092 +-76.23808139 +-76.23810923 +Relative energies plus-displacements on the diagonal and plus/plus-displacements on the off-diagonal elements +[[-9.45e-05 -1.24e-04 -1.47e-04] + [ 0.00e+00 -2.87e-05 -6.10e-05] + [ 0.00e+00 0.00e+00 -3.19e-05]] +Relative energies minus-displacements on the diagonal and minus/minus-displacements on the off-diagonal elements +[[ 5.75e-05 2.93e-05 3.40e-05] + [ 0.00e+00 -2.87e-05 -3.23e-05] + [ 0.00e+00 0.00e+00 -4.03e-06]] +-76.23810923 +hella reap objs +[, , ] +regex! CCSDT_DZ\s*=\s+(\-\d+\.\d+) +Multiple energy regex module +Idk what this var is, but only works for single points +If something looks wrong with the final frequencies, check these energies! +(Job number 1 == Reference energy) :D +this is the energy regex re.compile('CCSDT_DZ\\s*=\\s+(\\-\\d+\\.\\d+)') +Reference energy: -76.24116665 +-76.24105475 +-76.24124172 +-76.24102546 +-76.2412136 +-76.24099662 +-76.24122411 +-76.24113795 +-76.24113795 +-76.24109983 +-76.24114026 +-76.24112897 +-76.24116853 +Relative energies plus-displacements on the diagonal and plus/plus-displacements on the off-diagonal elements +[[-1.12e-04 -1.41e-04 -1.70e-04] + [ 0.00e+00 -2.87e-05 -6.68e-05] + [ 0.00e+00 0.00e+00 -3.77e-05]] +Relative energies minus-displacements on the diagonal and minus/minus-displacements on the off-diagonal elements +[[ 7.51e-05 4.69e-05 5.75e-05] + [ 0.00e+00 -2.87e-05 -2.64e-05] + [ 0.00e+00 0.00e+00 1.88e-06]] +-76.24116853 +hella reap objs +[, , , ] +what regex are we using? lmao +re.compile('CCSDT_DZ\\s*=\\s+(\\-\\d+\\.\\d+)') +This is iteration 0 +p and m +[[-76.03 -76.03 -76.03] + [ 0. -76.03 -76.03] + [ 0. 0. -76.03]] +[[-76.03 -76.03 -76.03] + [ 0. -76.03 -76.03] + [ 0. 0. -76.03]] +Computed Force Constants: +[[3.83e-01 7.11e-11 1.96e-01] + [7.11e-11 5.73e-01 5.00e-05] + [1.96e-01 5.00e-05 3.65e-01]] +Initial fc list! [array([[3.83e-01, 7.11e-11, 1.96e-01], + [7.11e-11, 5.73e-01, 5.00e-05], + [1.96e-01, 5.00e-05, 3.65e-01]])] +TED proj.T +[[-0.56 -0.56 0.61] + [ 0.71 -0.71 0. ] + [-0.43 -0.43 -0.79]] +[[ 5.16e-04 2.98e-19 9.65e-05] + [ 2.98e-19 5.87e-04 -1.08e-19] + [ 9.65e-05 -1.36e-19 4.11e-04]] +gonna use these force constants! +[[3.83e-01 7.11e-11 1.96e-01] + [7.11e-11 5.73e-01 5.00e-05] + [1.96e-01 5.00e-05 3.65e-01]] +This be the TED + +Initial Frequencies: +[[ 5.16e-04 2.98e-19 9.65e-05] + [ 2.98e-19 5.87e-04 -1.08e-19] + [ 9.65e-05 -1.36e-19 4.11e-04]] +[[3.83e-01 7.11e-11 1.96e-01] + [7.11e-11 5.73e-01 5.00e-05] + [1.96e-01 5.00e-05 3.65e-01]] +1e-14 +1e-14 + + +init +/home/vulcan/nlk36701/github/concordantmodes/gf_method.py:77: ComplexWarning: Casting complex values to real discards the imaginary part + self.freq = self.freq.astype(float) +frequency # 1: 1755.02 +frequency # 2: 3935.86 +frequency # 3: 4024.72 +//////////////////////////////////////////// +// Total Energy Distribution (TED) // +//////////////////////////////////////////// + frequency #: 1 2 3 +-------------------------------------------------- + frequency: 1755.0 3935.9 4024.7 +-------------------------------------------------- + Mode # 1 40.8 59.2 0.0 + Mode # 2 0.0 0.0 100.0 + Mode # 3 59.2 40.8 0.0 + +These are the forces used! [[3.83e-01 7.11e-11 1.96e-01] + [7.11e-11 5.73e-01 5.00e-05] + [1.96e-01 5.00e-05 3.65e-01]] +TED Frequencies: +[[1. 0. 0.] + [0. 1. 0.] + [0. 0. 1.]] +[[6.39e-05 0.00e+00 0.00e+00] + [0.00e+00 3.22e-04 0.00e+00] + [0.00e+00 0.00e+00 3.36e-04]] +1e-14 +1e-14 + + +False +frequency # 1: 1755.02 +frequency # 2: 3935.86 +frequency # 3: 4024.72 +//////////////////////////////////////////// +// Total Energy Distribution (TED) // +//////////////////////////////////////////// + frequency #: 1 2 3 +-------------------------------------------------- + frequency: 1755.0 3935.9 4024.7 +-------------------------------------------------- + Mode # 1 100.0 0.0 0.0 + Mode # 2 0.0 100.0 0.0 + Mode # 3 0.0 0.0 100.0 + +3 +[[0, 0], [1, 1], [2, 2]] +proj singular values: +[1.53 1.49 0.88] +Normal Coordinate Values: +Normal Coordinate #1 : -1.80457 +Normal Coordinate #2 : -2.69189 +Normal Coordinate #3 : -0.00000 +/home/vulcan/nlk36701/github/concordantmodes/Example/1_H2O/molpro/CMA1 +printing disp list +['7', '1', '5', '3', '4', '6', '2'] +3 +Multiple energy regex module +Idk what this var is, but only works for single points +If something looks wrong with the final frequencies, check these energies! +(Job number 1 == Reference energy) :D +this is the energy regex re.compile('\\(T\\) total energy\\s+(\\-\\d+\\.\\d+)') +Reference energy: -76.332216518906 +-76.332208391608 +-76.332208440213 +-76.332189203357 +-76.332189679275 +-76.332188974881 +-76.332188973214 +Relative energies plus-displacements on the diagonal and plus/plus-displacements on the off-diagonal elements +[[-8.13e-06 0.00e+00 0.00e+00] + [ 0.00e+00 -2.73e-05 0.00e+00] + [ 0.00e+00 0.00e+00 -2.75e-05]] +Relative energies minus-displacements on the diagonal and minus/minus-displacements on the off-diagonal elements +[[-8.08e-06 0.00e+00 0.00e+00] + [ 0.00e+00 -2.68e-05 0.00e+00] + [ 0.00e+00 0.00e+00 -2.75e-05]] +-76.332188973214 +Computed Force Constants: +[[0.16 0. 0. ] + [0. 0.54 0. ] + [0. 0. 0.55]] +Final Frequencies: +[[ 3.57e-04 -3.39e-11 0.00e+00] + [-3.39e-11 5.65e-04 6.91e-07] + [ 0.00e+00 6.91e-07 5.87e-04]] +[[0.16 0. 0. ] + [0. 0.54 0. ] + [0. 0. 0.55]] +1e-14 +1e-14 + + +False +/home/vulcan/nlk36701/github/concordantmodes/gf_method.py:77: ComplexWarning: Casting complex values to real discards the imaginary part + self.freq = self.freq.astype(float) +frequency # 1: 1669.42 +frequency # 2: 3840.73 +frequency # 3: 3945.69 +//////////////////////////////////////////// +// Total Energy Distribution (TED) // +//////////////////////////////////////////// + frequency #: 1 2 3 +-------------------------------------------------- + frequency: 1669.4 3840.7 3945.7 +-------------------------------------------------- + Mode # 1 100.0 0.0 0.0 + Mode # 2 0.0 100.0 0.0 + Mode # 3 0.0 0.0 100.0 + +//////////////////////////////////////////// +// Final TED // +//////////////////////////////////////////// + frequency #: 1 2 3 +-------------------------------------------------- + frequency: 1669.4 3840.7 3945.7 +-------------------------------------------------- + H1 O2 STRE: 0.0 47.9 52.1 + O2 H3 STRE: 0.0 52.1 47.9 + H1 O2 H3 BEND: 100.0 0.0 -0.0 + +Final ZPVE in: 4727.92 (cm^-1) 13.52 (kcal mol^-1) 0.02 (hartrees) +Frequency Shift (cm^-1): +[-85.6 -95.12 -79.03] +This program took 34.45298957824707 seconds to run. +This is iteration 1 +p and m +[[-76.23 -76.23 -76.23] + [ 0. -76.23 -76.23] + [ 0. 0. -76.23]] +[[-76.23 -76.23 -76.23] + [ 0. -76.23 -76.23] + [ 0. 0. -76.23]] +Computed Force Constants: +[[3.68e-01 1.50e-04 2.03e-01] + [1.50e-04 5.80e-01 1.00e-04] + [2.03e-01 1.00e-04 3.58e-01]] +Initial fc list! [array([[3.83e-01, 7.11e-11, 1.96e-01], + [7.11e-11, 5.73e-01, 5.00e-05], + [1.96e-01, 5.00e-05, 3.65e-01]]), array([[3.68e-01, 1.50e-04, 2.03e-01], + [1.50e-04, 5.80e-01, 1.00e-04], + [2.03e-01, 1.00e-04, 3.58e-01]])] +TED proj.T +[[-0.56 -0.56 0.61] + [ 0.71 -0.71 0. ] + [-0.43 -0.43 -0.79]] +[[ 5.16e-04 2.98e-19 9.65e-05] + [ 2.98e-19 5.87e-04 -1.08e-19] + [ 9.65e-05 -1.36e-19 4.11e-04]] +gonna use these force constants! +[[3.68e-01 1.50e-04 2.03e-01] + [1.50e-04 5.80e-01 1.00e-04] + [2.03e-01 1.00e-04 3.58e-01]] +This be the TED + +Initial Frequencies: +[[ 5.16e-04 2.98e-19 9.65e-05] + [ 2.98e-19 5.87e-04 -1.08e-19] + [ 9.65e-05 -1.36e-19 4.11e-04]] +[[3.68e-01 1.50e-04 2.03e-01] + [1.50e-04 5.80e-01 1.00e-04] + [2.03e-01 1.00e-04 3.58e-01]] +1e-14 +1e-14 + + +init +frequency # 1: 1668.19 +frequency # 2: 3918.06 +frequency # 3: 4049.92 +//////////////////////////////////////////// +// Total Energy Distribution (TED) // +//////////////////////////////////////////// + frequency #: 1 2 3 +-------------------------------------------------- + frequency: 1668.2 3918.1 4049.9 +-------------------------------------------------- + Mode # 1 41.7 58.3 0.0 + Mode # 2 0.0 0.0 100.0 + Mode # 3 58.3 41.7 0.0 + +These are the forces used! [[3.68e-01 1.50e-04 2.03e-01] + [1.50e-04 5.80e-01 1.00e-04] + [2.03e-01 1.00e-04 3.58e-01]] +TED Frequencies: +[[1. 0. 0.] + [0. 1. 0.] + [0. 0. 1.]] +[[5.78e-05 0.00e+00 0.00e+00] + [0.00e+00 3.19e-04 0.00e+00] + [0.00e+00 0.00e+00 3.41e-04]] +1e-14 +1e-14 + + +False +frequency # 1: 1668.19 +frequency # 2: 3918.06 +frequency # 3: 4049.92 +//////////////////////////////////////////// +// Total Energy Distribution (TED) // +//////////////////////////////////////////// + frequency #: 1 2 3 +-------------------------------------------------- + frequency: 1668.2 3918.1 4049.9 +-------------------------------------------------- + Mode # 1 100.0 0.0 0.0 + Mode # 2 0.0 100.0 0.0 + Mode # 3 0.0 0.0 100.0 + +3 +[[0, 0], [1, 1], [2, 2]] +proj singular values: +[1.53 1.49 0.88] +Normal Coordinate Values: +Normal Coordinate #1 : -1.78557 +Normal Coordinate #2 : -2.71050 +Normal Coordinate #3 : 0.01304 +/home/vulcan/nlk36701/github/concordantmodes/Example/1_H2O/molpro/CMA1 +printing disp list +['7', '1', '5', '3', '4', '6', '2'] +3 +Multiple energy regex module +Idk what this var is, but only works for single points +If something looks wrong with the final frequencies, check these energies! +(Job number 1 == Reference energy) :D +this is the energy regex re.compile('\\(T\\) total energy\\s+(\\-\\d+\\.\\d+)') +Reference energy: -76.332216518906 +-76.332208406029 +-76.3322084539 +-76.3321891519 +-76.332189628555 +-76.332188977437 +-76.332188970833 +Relative energies plus-displacements on the diagonal and plus/plus-displacements on the off-diagonal elements +[[-8.11e-06 0.00e+00 0.00e+00] + [ 0.00e+00 -2.74e-05 0.00e+00] + [ 0.00e+00 0.00e+00 -2.75e-05]] +Relative energies minus-displacements on the diagonal and minus/minus-displacements on the off-diagonal elements +[[-8.07e-06 0.00e+00 0.00e+00] + [ 0.00e+00 -2.69e-05 0.00e+00] + [ 0.00e+00 0.00e+00 -2.75e-05]] +-76.332188970833 +Computed Force Constants: +[[0.16 0. 0. ] + [0. 0.54 0. ] + [0. 0. 0.55]] +Final Frequencies: +[[3.57e-04 9.55e-11 2.05e-08] + [9.55e-11 5.64e-04 0.00e+00] + [2.05e-08 0.00e+00 5.87e-04]] +[[0.16 0. 0. ] + [0. 0.54 0. ] + [0. 0. 0.55]] +1e-14 +1e-14 + + +False +/home/vulcan/nlk36701/github/concordantmodes/gf_method.py:77: ComplexWarning: Casting complex values to real discards the imaginary part + self.freq = self.freq.astype(float) +frequency # 1: 1668.90 +frequency # 2: 3841.01 +frequency # 3: 3945.63 +//////////////////////////////////////////// +// Total Energy Distribution (TED) // +//////////////////////////////////////////// + frequency #: 1 2 3 +-------------------------------------------------- + frequency: 1668.9 3841.0 3945.6 +-------------------------------------------------- + Mode # 1 100.0 0.0 0.0 + Mode # 2 0.0 100.0 0.0 + Mode # 3 0.0 0.0 100.0 + +//////////////////////////////////////////// +// Final TED // +//////////////////////////////////////////// + frequency #: 1 2 3 +-------------------------------------------------- + frequency: 1668.9 3841.0 3945.6 +-------------------------------------------------- + H1 O2 STRE: 0.0 50.4 49.5 + O2 H3 STRE: 0.0 49.5 50.5 + H1 O2 H3 BEND: 99.9 0.1 -0.0 + +Final ZPVE in: 4727.77 (cm^-1) 13.52 (kcal mol^-1) 0.02 (hartrees) +Frequency Shift (cm^-1): +[ 0.71 -77.04 -104.29] +This program took 57.62118339538574 seconds to run. +This is iteration 2 +p and m +[[-76.24 -76.24 -76.24] + [ 0. -76.24 -76.24] + [ 0. 0. -76.24]] +[[-76.24 -76.24 -76.24] + [ 0. -76.24 -76.24] + [ 0. 0. -76.24]] +Computed Force Constants: +[[ 3.70e-01 -1.42e-10 2.00e-01] + [-1.42e-10 5.75e-01 5.00e-05] + [ 2.00e-01 5.00e-05 3.59e-01]] +Initial fc list! [array([[3.83e-01, 7.11e-11, 1.96e-01], + [7.11e-11, 5.73e-01, 5.00e-05], + [1.96e-01, 5.00e-05, 3.65e-01]]), array([[3.68e-01, 1.50e-04, 2.03e-01], + [1.50e-04, 5.80e-01, 1.00e-04], + [2.03e-01, 1.00e-04, 3.58e-01]]), array([[ 3.70e-01, -1.42e-10, 2.00e-01], + [-1.42e-10, 5.75e-01, 5.00e-05], + [ 2.00e-01, 5.00e-05, 3.59e-01]])] +TED proj.T +[[-0.56 -0.56 0.61] + [ 0.71 -0.71 0. ] + [-0.43 -0.43 -0.79]] +[[ 5.16e-04 2.98e-19 9.65e-05] + [ 2.98e-19 5.87e-04 -1.08e-19] + [ 9.65e-05 -1.36e-19 4.11e-04]] +gonna use these force constants! +[[ 3.70e-01 -1.42e-10 2.00e-01] + [-1.42e-10 5.75e-01 5.00e-05] + [ 2.00e-01 5.00e-05 3.59e-01]] +This be the TED + +Initial Frequencies: +[[ 5.16e-04 2.98e-19 9.65e-05] + [ 2.98e-19 5.87e-04 -1.08e-19] + [ 9.65e-05 -1.36e-19 4.11e-04]] +[[ 3.70e-01 -1.42e-10 2.00e-01] + [-1.42e-10 5.75e-01 5.00e-05] + [ 2.00e-01 5.00e-05 3.59e-01]] +1e-14 +1e-14 + + +init +frequency # 1: 1690.93 +frequency # 2: 3914.24 +frequency # 3: 4030.33 +//////////////////////////////////////////// +// Total Energy Distribution (TED) // +//////////////////////////////////////////// + frequency #: 1 2 3 +-------------------------------------------------- + frequency: 1690.9 3914.2 4030.3 +-------------------------------------------------- + Mode # 1 41.5 58.5 0.0 + Mode # 2 0.0 0.0 100.0 + Mode # 3 58.5 41.5 0.0 + +These are the forces used! [[ 3.70e-01 -1.42e-10 2.00e-01] + [-1.42e-10 5.75e-01 5.00e-05] + [ 2.00e-01 5.00e-05 3.59e-01]] +TED Frequencies: +[[1. 0. 0.] + [0. 1. 0.] + [0. 0. 1.]] +[[5.94e-05 0.00e+00 0.00e+00] + [0.00e+00 3.18e-04 0.00e+00] + [0.00e+00 0.00e+00 3.37e-04]] +1e-14 +1e-14 + + +False +frequency # 1: 1690.93 +frequency # 2: 3914.24 +frequency # 3: 4030.33 +//////////////////////////////////////////// +// Total Energy Distribution (TED) // +//////////////////////////////////////////// + frequency #: 1 2 3 +-------------------------------------------------- + frequency: 1690.9 3914.2 4030.3 +-------------------------------------------------- + Mode # 1 100.0 0.0 0.0 + Mode # 2 0.0 100.0 0.0 + Mode # 3 0.0 0.0 100.0 + +3 +[[0, 0], [1, 1], [2, 2]] +proj singular values: +[1.53 1.49 0.88] +Normal Coordinate Values: +Normal Coordinate #1 : -1.78876 +Normal Coordinate #2 : -2.70744 +Normal Coordinate #3 : -0.00000 +/home/vulcan/nlk36701/github/concordantmodes/Example/1_H2O/molpro/CMA1 +printing disp list +['7', '1', '5', '3', '4', '6', '2'] +3 +Multiple energy regex module +Idk what this var is, but only works for single points +If something looks wrong with the final frequencies, check these energies! +(Job number 1 == Reference energy) :D +this is the energy regex re.compile('\\(T\\) total energy\\s+(\\-\\d+\\.\\d+)') +Reference energy: -76.332216518906 +-76.332208404001 +-76.332208451997 +-76.33218916043 +-76.332189636953 +-76.332188974722 +-76.332188973436 +Relative energies plus-displacements on the diagonal and plus/plus-displacements on the off-diagonal elements +[[-8.11e-06 0.00e+00 0.00e+00] + [ 0.00e+00 -2.74e-05 0.00e+00] + [ 0.00e+00 0.00e+00 -2.75e-05]] +Relative energies minus-displacements on the diagonal and minus/minus-displacements on the off-diagonal elements +[[-8.07e-06 0.00e+00 0.00e+00] + [ 0.00e+00 -2.69e-05 0.00e+00] + [ 0.00e+00 0.00e+00 -2.75e-05]] +-76.332188973436 +Computed Force Constants: +[[0.16 0. 0. ] + [0. 0.54 0. ] + [0. 0. 0.55]] +Final Frequencies: +[[ 3.57e-04 -2.54e-11 0.00e+00] + [-2.54e-11 5.65e-04 5.34e-07] + [ 0.00e+00 5.34e-07 5.87e-04]] +[[0.16 0. 0. ] + [0. 0.54 0. ] + [0. 0. 0.55]] +1e-14 +1e-14 + + +False +/home/vulcan/nlk36701/github/concordantmodes/gf_method.py:77: ComplexWarning: Casting complex values to real discards the imaginary part + self.freq = self.freq.astype(float) +frequency # 1: 1668.95 +frequency # 2: 3840.96 +frequency # 3: 3945.67 +//////////////////////////////////////////// +// Total Energy Distribution (TED) // +//////////////////////////////////////////// + frequency #: 1 2 3 +-------------------------------------------------- + frequency: 1668.9 3841.0 3945.7 +-------------------------------------------------- + Mode # 1 100.0 0.0 0.0 + Mode # 2 0.0 100.0 0.0 + Mode # 3 0.0 0.0 100.0 + +//////////////////////////////////////////// +// Final TED // +//////////////////////////////////////////// + frequency #: 1 2 3 +-------------------------------------------------- + frequency: 1668.9 3841.0 3945.7 +-------------------------------------------------- + H1 O2 STRE: 0.0 48.3 51.6 + O2 H3 STRE: 0.0 51.6 48.4 + H1 O2 H3 BEND: 99.9 0.1 0.0 + +Final ZPVE in: 4727.79 (cm^-1) 13.52 (kcal mol^-1) 0.02 (hartrees) +Frequency Shift (cm^-1): +[-21.99 -73.28 -84.66] +This program took 92.05117416381836 seconds to run. +This is iteration 3 +p and m +[[-76.24 -76.24 -76.24] + [ 0. -76.24 -76.24] + [ 0. 0. -76.24]] +[[-76.24 -76.24 -76.24] + [ 0. -76.24 -76.24] + [ 0. 0. -76.24]] +Computed Force Constants: +[[3.68e-01 5.00e-05 2.00e-01] + [5.00e-05 5.74e-01 5.00e-05] + [2.00e-01 5.00e-05 3.58e-01]] +Initial fc list! [array([[3.83e-01, 7.11e-11, 1.96e-01], + [7.11e-11, 5.73e-01, 5.00e-05], + [1.96e-01, 5.00e-05, 3.65e-01]]), array([[3.68e-01, 1.50e-04, 2.03e-01], + [1.50e-04, 5.80e-01, 1.00e-04], + [2.03e-01, 1.00e-04, 3.58e-01]]), array([[ 3.70e-01, -1.42e-10, 2.00e-01], + [-1.42e-10, 5.75e-01, 5.00e-05], + [ 2.00e-01, 5.00e-05, 3.59e-01]]), array([[3.68e-01, 5.00e-05, 2.00e-01], + [5.00e-05, 5.74e-01, 5.00e-05], + [2.00e-01, 5.00e-05, 3.58e-01]])] +TED proj.T +[[-0.56 -0.56 0.61] + [ 0.71 -0.71 0. ] + [-0.43 -0.43 -0.79]] +[[ 5.16e-04 2.98e-19 9.65e-05] + [ 2.98e-19 5.87e-04 -1.08e-19] + [ 9.65e-05 -1.36e-19 4.11e-04]] +gonna use these force constants! +[[3.68e-01 5.00e-05 2.00e-01] + [5.00e-05 5.74e-01 5.00e-05] + [2.00e-01 5.00e-05 3.58e-01]] +This be the TED + +Initial Frequencies: +[[ 5.16e-04 2.98e-19 9.65e-05] + [ 2.98e-19 5.87e-04 -1.08e-19] + [ 9.65e-05 -1.36e-19 4.11e-04]] +[[3.68e-01 5.00e-05 2.00e-01] + [5.00e-05 5.74e-01 5.00e-05] + [2.00e-01 5.00e-05 3.58e-01]] +1e-14 +1e-14 + + +init +frequency # 1: 1684.26 +frequency # 2: 3907.68 +frequency # 3: 4027.52 +//////////////////////////////////////////// +// Total Energy Distribution (TED) // +//////////////////////////////////////////// + frequency #: 1 2 3 +-------------------------------------------------- + frequency: 1684.3 3907.7 4027.5 +-------------------------------------------------- + Mode # 1 41.7 58.3 0.0 + Mode # 2 0.0 0.0 100.0 + Mode # 3 58.3 41.7 0.0 + +These are the forces used! [[3.68e-01 5.00e-05 2.00e-01] + [5.00e-05 5.74e-01 5.00e-05] + [2.00e-01 5.00e-05 3.58e-01]] +TED Frequencies: +[[1. 0. 0.] + [0. 1. 0.] + [0. 0. 1.]] +[[5.89e-05 0.00e+00 0.00e+00] + [0.00e+00 3.17e-04 0.00e+00] + [0.00e+00 0.00e+00 3.37e-04]] +1e-14 +1e-14 + + +False +frequency # 1: 1684.26 +frequency # 2: 3907.68 +frequency # 3: 4027.52 +//////////////////////////////////////////// +// Total Energy Distribution (TED) // +//////////////////////////////////////////// + frequency #: 1 2 3 +-------------------------------------------------- + frequency: 1684.3 3907.7 4027.5 +-------------------------------------------------- + Mode # 1 100.0 0.0 0.0 + Mode # 2 0.0 100.0 0.0 + Mode # 3 0.0 0.0 100.0 + +3 +[[0, 0], [1, 1], [2, 2]] +proj singular values: +[1.53 1.49 0.88] +Normal Coordinate Values: +Normal Coordinate #1 : -1.78651 +Normal Coordinate #2 : -2.70961 +Normal Coordinate #3 : 0.00568 +/home/vulcan/nlk36701/github/concordantmodes/Example/1_H2O/molpro/CMA1 +printing disp list +['7', '1', '5', '3', '4', '6', '2'] +3 +Multiple energy regex module +Idk what this var is, but only works for single points +If something looks wrong with the final frequencies, check these energies! +(Job number 1 == Reference energy) :D +this is the energy regex re.compile('\\(T\\) total energy\\s+(\\-\\d+\\.\\d+)') +Reference energy: -76.332216518906 +-76.332208405448 +-76.332208453356 +-76.332189154425 +-76.332189631032 +-76.332188975552 +-76.332188972703 +Relative energies plus-displacements on the diagonal and plus/plus-displacements on the off-diagonal elements +[[-8.11e-06 0.00e+00 0.00e+00] + [ 0.00e+00 -2.74e-05 0.00e+00] + [ 0.00e+00 0.00e+00 -2.75e-05]] +Relative energies minus-displacements on the diagonal and minus/minus-displacements on the off-diagonal elements +[[-8.07e-06 0.00e+00 0.00e+00] + [ 0.00e+00 -2.69e-05 0.00e+00] + [ 0.00e+00 0.00e+00 -2.75e-05]] +-76.332188972703 +Computed Force Constants: +[[0.16 0. 0. ] + [0. 0.54 0. ] + [0. 0. 0.55]] +Final Frequencies: +[[ 3.57e-04 -4.82e-12 -2.40e-09] + [-4.82e-12 5.65e-04 0.00e+00] + [-2.40e-09 0.00e+00 5.87e-04]] +[[0.16 0. 0. ] + [0. 0.54 0. ] + [0. 0. 0.55]] +1e-14 +1e-14 + + +False +/home/vulcan/nlk36701/github/concordantmodes/gf_method.py:77: ComplexWarning: Casting complex values to real discards the imaginary part + self.freq = self.freq.astype(float) +frequency # 1: 1668.91 +frequency # 2: 3841.00 +frequency # 3: 3945.63 +//////////////////////////////////////////// +// Total Energy Distribution (TED) // +//////////////////////////////////////////// + frequency #: 1 2 3 +-------------------------------------------------- + frequency: 1668.9 3841.0 3945.6 +-------------------------------------------------- + Mode # 1 100.0 0.0 0.0 + Mode # 2 0.0 100.0 -0.0 + Mode # 3 0.0 -0.0 100.0 + +//////////////////////////////////////////// +// Final TED // +//////////////////////////////////////////// + frequency #: 1 2 3 +-------------------------------------------------- + frequency: 1668.9 3841.0 3945.6 +-------------------------------------------------- + H1 O2 STRE: 0.0 50.2 49.8 + O2 H3 STRE: 0.0 49.8 50.2 + H1 O2 H3 BEND: 99.9 0.1 0.0 + +Final ZPVE in: 4727.77 (cm^-1) 13.52 (kcal mol^-1) 0.02 (hartrees) +Frequency Shift (cm^-1): +[-15.34 -66.67 -81.89] +This program took 115.2851414680481 seconds to run. diff --git a/tests/ref_data/dir_tree/template.dat b/examples/1_H2O/molpro/CMA1/template.dat similarity index 100% rename from tests/ref_data/dir_tree/template.dat rename to examples/1_H2O/molpro/CMA1/template.dat diff --git a/Example/1_H2O/molpro/CMA_0A/templateInit.dat b/examples/1_H2O/molpro/CMA1/templateInit.dat similarity index 100% rename from Example/1_H2O/molpro/CMA_0A/templateInit.dat rename to examples/1_H2O/molpro/CMA1/templateInit.dat diff --git a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step1/zmat b/examples/1_H2O/molpro/CMA1/zmat similarity index 100% rename from Example/1_H2O/psi4/CMA_0A/manual_submission/Step1/zmat rename to examples/1_H2O/molpro/CMA1/zmat diff --git a/Example/1_H2O/psi4/CMA_0B/Redundants/fc.dat b/examples/1_H2O/molpro/CMA2/Redundants/fc.dat similarity index 100% rename from Example/1_H2O/psi4/CMA_0B/Redundants/fc.dat rename to examples/1_H2O/molpro/CMA2/Redundants/fc.dat diff --git a/examples/1_H2O/molpro/CMA2/Redundants/main.py b/examples/1_H2O/molpro/CMA2/Redundants/main.py new file mode 100644 index 00000000..2c9048eb --- /dev/null +++ b/examples/1_H2O/molpro/CMA2/Redundants/main.py @@ -0,0 +1,23 @@ +from concordantmodes.options import Options + +options_kwargs = { + "queue": "gen4.q,gen6.q,debug.q", + "program": "molpro@2010.1.67+mpi", + "energy_regex": r"\(T\) total energy\s+(\-\d+\.\d+)", + "cart_insert": 9, + "coords": "Redundant", + "success_regex": r"Variable memory released", + "cluster": "sapelo", + "calc": False, + "benchmark_full": True, + "off_diag": True, + "off_diag_bands": 3, + "clean_house": True, +} +options_obj = Options(**options_kwargs) + +# 3. call Mixed Hessian Program +from concordantmodes.cma import ConcordantModes + +CMA_obj = ConcordantModes(options_obj) +CMA_obj.run() diff --git a/examples/1_H2O/molpro/CMA2/Redundants/template.dat b/examples/1_H2O/molpro/CMA2/Redundants/template.dat new file mode 100644 index 00000000..241bde2b --- /dev/null +++ b/examples/1_H2O/molpro/CMA2/Redundants/template.dat @@ -0,0 +1,14 @@ +*** Optimization of min3 +memory,1000,m +gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 +geomtyp=xyz + + bohr + geometry = { + 3 + arbitrary comment +} + +basis=cc-pvtz +{rhf;maxit,200} +{ccsd(t);maxit,200} diff --git a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step2/zmat b/examples/1_H2O/molpro/CMA2/Redundants/zmat similarity index 100% rename from Example/1_H2O/psi4/CMA_0A/manual_submission/Step2/zmat rename to examples/1_H2O/molpro/CMA2/Redundants/zmat diff --git a/Example/1_H2O/psi4/CMA_0B/Redundants/manual_submission/Step1/fc.dat b/examples/1_H2O/psi4/CMA0/No_Spec_red/fc.dat similarity index 100% rename from Example/1_H2O/psi4/CMA_0B/Redundants/manual_submission/Step1/fc.dat rename to examples/1_H2O/psi4/CMA0/No_Spec_red/fc.dat diff --git a/Example/1_H2O/psi4/CMA_0B/No_Spec_red/main.py b/examples/1_H2O/psi4/CMA0/No_Spec_red/main.py similarity index 100% rename from Example/1_H2O/psi4/CMA_0B/No_Spec_red/main.py rename to examples/1_H2O/psi4/CMA0/No_Spec_red/main.py diff --git a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step2/template.dat b/examples/1_H2O/psi4/CMA0/No_Spec_red/template.dat similarity index 100% rename from Example/1_H2O/psi4/CMA_0A/manual_submission/Step2/template.dat rename to examples/1_H2O/psi4/CMA0/No_Spec_red/template.dat diff --git a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step3/zmat b/examples/1_H2O/psi4/CMA0/No_Spec_red/zmat similarity index 100% rename from Example/1_H2O/psi4/CMA_0A/manual_submission/Step3/zmat rename to examples/1_H2O/psi4/CMA0/No_Spec_red/zmat diff --git a/Example/1_H2O/psi4/CMA_0B/Redundants/manual_submission/Step2/fc.dat b/examples/1_H2O/psi4/CMA0/Redundants/fc.dat similarity index 100% rename from Example/1_H2O/psi4/CMA_0B/Redundants/manual_submission/Step2/fc.dat rename to examples/1_H2O/psi4/CMA0/Redundants/fc.dat diff --git a/Example/1_H2O/psi4/CMA_0B/Redundants/main.py b/examples/1_H2O/psi4/CMA0/Redundants/main.py similarity index 100% rename from Example/1_H2O/psi4/CMA_0B/Redundants/main.py rename to examples/1_H2O/psi4/CMA0/Redundants/main.py diff --git a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step3/template.dat b/examples/1_H2O/psi4/CMA0/Redundants/template.dat similarity index 100% rename from Example/1_H2O/psi4/CMA_0A/manual_submission/Step3/template.dat rename to examples/1_H2O/psi4/CMA0/Redundants/template.dat diff --git a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step4/zmat b/examples/1_H2O/psi4/CMA0/Redundants/zmat similarity index 100% rename from Example/1_H2O/psi4/CMA_0A/manual_submission/Step4/zmat rename to examples/1_H2O/psi4/CMA0/Redundants/zmat diff --git a/Example/1_H2O/psi4/CMA_0B/Redundants/manual_submission/Step3/fc.dat b/examples/1_H2O/psi4/CMA0/ZMAT/fc.dat similarity index 100% rename from Example/1_H2O/psi4/CMA_0B/Redundants/manual_submission/Step3/fc.dat rename to examples/1_H2O/psi4/CMA0/ZMAT/fc.dat diff --git a/Example/1_H2O/psi4/CMA_0B/ZMAT/main.py b/examples/1_H2O/psi4/CMA0/ZMAT/main.py similarity index 100% rename from Example/1_H2O/psi4/CMA_0B/ZMAT/main.py rename to examples/1_H2O/psi4/CMA0/ZMAT/main.py diff --git a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step4/template.dat b/examples/1_H2O/psi4/CMA0/ZMAT/template.dat similarity index 100% rename from Example/1_H2O/psi4/CMA_0A/manual_submission/Step4/template.dat rename to examples/1_H2O/psi4/CMA0/ZMAT/template.dat diff --git a/tests/ref_data/dir_tree/zmat b/examples/1_H2O/psi4/CMA0/ZMAT/zmat similarity index 100% rename from tests/ref_data/dir_tree/zmat rename to examples/1_H2O/psi4/CMA0/ZMAT/zmat diff --git a/Example/1_H2O/psi4/CMA_0A/main.py b/examples/1_H2O/psi4/CMA1/main.py similarity index 100% rename from Example/1_H2O/psi4/CMA_0A/main.py rename to examples/1_H2O/psi4/CMA1/main.py diff --git a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step5/template.dat b/examples/1_H2O/psi4/CMA1/template.dat similarity index 100% rename from Example/1_H2O/psi4/CMA_0A/manual_submission/Step5/template.dat rename to examples/1_H2O/psi4/CMA1/template.dat diff --git a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step1/templateInit.dat b/examples/1_H2O/psi4/CMA1/templateInit.dat similarity index 100% rename from Example/1_H2O/psi4/CMA_0A/manual_submission/Step1/templateInit.dat rename to examples/1_H2O/psi4/CMA1/templateInit.dat diff --git a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step5/zmat b/examples/1_H2O/psi4/CMA1/zmat similarity index 100% rename from Example/1_H2O/psi4/CMA_0A/manual_submission/Step5/zmat rename to examples/1_H2O/psi4/CMA1/zmat diff --git a/examples/2_Methanol/molpro/CMA0/.template.dat.swp b/examples/2_Methanol/molpro/CMA0/.template.dat.swp new file mode 100644 index 00000000..24d2dd14 Binary files /dev/null and b/examples/2_Methanol/molpro/CMA0/.template.dat.swp differ diff --git a/tests/ref_data/f_conv_test/fc.dat b/examples/2_Methanol/molpro/CMA0/fc.dat similarity index 100% rename from tests/ref_data/f_conv_test/fc.dat rename to examples/2_Methanol/molpro/CMA0/fc.dat diff --git a/Example/2_Methanol/molpro/CMA_0B/main.py b/examples/2_Methanol/molpro/CMA0/main.py similarity index 100% rename from Example/2_Methanol/molpro/CMA_0B/main.py rename to examples/2_Methanol/molpro/CMA0/main.py diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/template.dat b/examples/2_Methanol/molpro/CMA0/template.dat similarity index 100% rename from Example/2_Methanol/molpro/CMA_0A/init_nosow/template.dat rename to examples/2_Methanol/molpro/CMA0/template.dat diff --git a/tests/ref_data/f_conv_test/zmat b/examples/2_Methanol/molpro/CMA0/zmat similarity index 100% rename from tests/ref_data/f_conv_test/zmat rename to examples/2_Methanol/molpro/CMA0/zmat diff --git a/examples/2_Methanol/molpro/CMA1/init_nosow/Disps/1/input.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/Disps/1/input.dat new file mode 100644 index 00000000..5b787d1f --- /dev/null +++ b/examples/2_Methanol/molpro/CMA1/init_nosow/Disps/1/input.dat @@ -0,0 +1,20 @@ +*** Optimization of min3 +memory,1000,m +gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 +geomtyp=xyz + + bohr + geometry = { + 6 + arbitrary comment + C -1.3750731100 -0.0242768600 0.0000003500 + O 1.3060163600 0.1207012800 0.0000003000 + H -2.0778739500 1.9096129200 -0.0000799100 + H -2.1089875800 -0.9792726900 1.6819738900 + H -2.1089805500 -0.9794039300 -1.6819017300 + H 1.9411746700 -1.5774928400 -0.0000013100 +} + +basis=cc-pvtz +{rhf;maxit,200} +{ccsd(t);maxit,200} diff --git a/examples/2_Methanol/molpro/CMA1/init_nosow/Disps/1/output.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/Disps/1/output.dat new file mode 100644 index 00000000..919282c0 --- /dev/null +++ b/examples/2_Methanol/molpro/CMA1/init_nosow/Disps/1/output.dat @@ -0,0 +1,383 @@ + + Primary working directories : /tmp/601556.1.gen4.q + Secondary working directories : /tmp/601556.1.gen4.q + Wavefunction directory : /home/vulcan/mel64643/wfu/ + Main file repository : /tmp/601556.1.gen4.q/ + + ARCHNAME : Linux/x86_64 + FC : /opt/intel/compilers_and_libraries_2016.1.150/linux/bin/intel64/ifort + FCVERSION : 16.0.1 + BLASLIB : -mkl + id : ccgc + + Nodes nprocs + n066 1 + ga_uses_ma=false, calling ma_init with nominal heap. + GA-space will be limited to 8.0 MW (determined by -G option) + + Using customized tuning parameters: mindgm=10; mindgv=16; mindgc=4; mindgr=1; noblas=0; mincuda=1000; minvec=7 + default implementation of scratch files=df + + ***,Optimization of min3 + memory,1000,m + gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 + geomtyp=xyz + + bohr + geometry = { + 6 + arbitrary comment + C -1.3750731100 -0.0242768600 0.0000003500 + O 1.3060163600 0.1207012800 0.0000003000 + H -2.0778739500 1.9096129200 -0.0000799100 + H -2.1089875800 -0.9792726900 1.6819738900 + H -2.1089805500 -0.9794039300 -1.6819017300 + H 1.9411746700 -1.5774928400 -0.0000013100 + } + + basis=cc-pvtz + {rhf;maxit,200} + {ccsd(t);maxit,200} + + Variables initialized (661), CPU time= 0.00 sec + Commands initialized (458), CPU time= 0.00 sec, 486 directives. + Default parameters read. Elapsed time= 0.04 sec + + Checking input... + Passed +1 + + + *** PROGRAM SYSTEM MOLPRO *** + Copyright, University College Cardiff Consultants Limited, 2008 + + Version 2010.1 linked May 16 2016 07:17:05 + + + ********************************************************************************************************************************** + LABEL * Optimization of min3 + Linux-4.4.3/n066(x86_64) 64 bit mpp version DATE: 06-Nov-21 TIME: 15:41:16 + ********************************************************************************************************************************** + + SHA1: 9e8077add272b0f3cad6f7df79ec5211205f459d + ********************************************************************************************************************************** + + THRESHOLDS: + + ZERO = 1.00D-12 ONEINT = 1.00D-16 TWOINT = 1.00D-16 PREFAC = 1.00D-14 LOCALI = 1.00D-09 EORDER = 1.00D-04 + ENERGY = 1.00D-12 ETEST = 0.00D+00 EDENS = 0.00D+00 THRDEDEF= 1.00D-06 GRADIENT= 1.00D-02 STEP = 1.00D-03 + ORBITAL = 1.00D-10 CIVEC = 1.00D-05 COEFF = 1.00D-04 PRINTCI = 5.00D-02 PUNCHCI = 9.90D+01 OPTGRAD = 1.00D-06 + OPTENERG= 1.00D-06 OPTSTEP = 3.00D-04 THRGRAD = 1.00D-10 COMPRESS= 1.00D-13 VARMIN = 1.00D-07 VARMAX = 1.00D-03 + THRDOUB = 0.00D+00 THRDIV = 1.00D-05 THRRED = 1.00D-07 THRPSP = 1.00D+00 THRDC = 1.00D-10 THRCS = 1.00D-10 + THRNRM = 1.00D-08 THREQ = 0.00D+00 THRDE = 1.00D+00 THRREF = 1.00D-05 SPARFAC = 1.00D+00 THRDLP = 1.00D-07 + THRDIA = 1.00D-10 THRDLS = 1.00D-07 THRGPS = 0.00D+00 THRKEX = 0.00D+00 THRDIS = 2.00D-01 THRVAR = 1.00D-10 + THRLOC = 1.00D-06 THRGAP = 1.00D-06 THRLOCT = -1.00D+00 THRGAPT = -1.00D+00 THRORB = 1.00D-06 THRMLTP = 0.00D+00 + THRCPQCI= 1.00D-10 KEXTA = 0.00D+00 THRCOARS= 0.00D+00 SYMTOL = 1.00D-06 GRADTOL = 1.00D-06 THROVL = 1.00D-08 + THRORTH = 1.00D-08 GRID = 1.00D-06 GRIDMAX = 1.00D-03 DTMAX = 0.00D+00 + + SETTING GEOMTYP = XYZ + ZUNIT=BOHR + + + Variable memory set to 1000000000 words, buffer space 230000 words + + SETTING BASIS = CC-PVTZ + + + Recomputing integrals since basis changed + + + Using spherical harmonics + + Library entry C S cc-pVTZ selected for orbital group 1 + Library entry C P cc-pVTZ selected for orbital group 1 + Library entry C D cc-pVTZ selected for orbital group 1 + Library entry C F cc-pVTZ selected for orbital group 1 + Library entry O S cc-pVTZ selected for orbital group 2 + Library entry O P cc-pVTZ selected for orbital group 2 + Library entry O D cc-pVTZ selected for orbital group 2 + Library entry O F cc-pVTZ selected for orbital group 2 + Library entry H S cc-pVTZ selected for orbital group 3 + Library entry H P cc-pVTZ selected for orbital group 3 + Library entry H D cc-pVTZ selected for orbital group 3 + +1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 + + Geometry written to block 1 of record 700 + + + Point group C1 + + + + ATOMIC COORDINATES + + NR ATOM CHARGE X Y Z + + 1 C 6.00 -1.375073110 -0.024276860 0.000000350 + 2 O 8.00 1.306016360 0.120701280 0.000000300 + 3 H 1.00 -2.077873950 1.909612920 -0.000079910 + 4 H 1.00 -2.108987580 -0.979272690 1.681973890 + 5 H 1.00 -2.108980550 -0.979403930 -1.681901730 + 6 H 1.00 1.941174670 -1.577492840 -0.000001310 + + Bond lengths in Bohr (Angstrom) + + 1-2 2.685006407 1-3 2.057634250 1-4 2.068739344 1-5 2.068739340 2-6 1.813088345 + ( 1.420844197) ( 1.088853150) ( 1.094729712) ( 1.094729710) ( 0.959445030) + + Bond angles + + 1-2-6 107.41157765 2-1-3 106.87658966 2-1-4 112.28244134 2-1-5 112.28244150 + + 3-1-4 108.22376478 3-1-5 108.22360553 4-1-5 108.78518358 + + NUCLEAR CHARGE: 18 + NUMBER OF PRIMITIVE AOS: 162 + NUMBER OF SYMMETRY AOS: 148 + NUMBER OF CONTRACTIONS: 116 ( 116A ) + NUMBER OF CORE ORBITALS: 2 ( 2A ) + NUMBER OF VALENCE ORBITALS: 12 ( 12A ) + + + NUCLEAR REPULSION ENERGY 40.30774767 + + + Eigenvalues of metric + + 1 0.133E-02 0.180E-02 0.191E-02 0.235E-02 0.330E-02 0.461E-02 0.738E-02 0.100E-01 + + + Contracted 2-electron integrals neglected if value below 1.0D-16 + AO integral compression algorithm 1 Integral accuracy 1.0D-16 + + 196.084 MB (compressed) written to integral file ( 92.1%) + + Node minimum: 196.084 MB, node maximum: 196.084 MB + + + NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 23028291. BUFFER LENGTH: 32768 + NUMBER OF SEGMENTS: 2 SEGMENT LENGTH: 15997996 RECORD LENGTH: 524288 + + Memory used in sort: 16.56 MW + + SORT1 READ 26631627. AND WROTE 22813185. INTEGRALS IN 67 RECORDS. CPU TIME: 0.24 SEC, REAL TIME: 0.38 SEC + SORT2 READ 22813185. AND WROTE 23028291. INTEGRALS IN 748 RECORDS. CPU TIME: 0.21 SEC, REAL TIME: 0.32 SEC + + FILE SIZES: FILE 1: 175.8 MBYTE, FILE 4: 281.1 MBYTE, TOTAL: 456.8 MBYTE + + OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 + + + ********************************************************************************************************************************** + DATASETS * FILE NREC LENGTH (MB) RECORD NAMES + 1 19 175.94 500 610 700 900 950 970 1000 129 960 1100 + VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S + 1400 1410 1200 1210 1080 1600 1650 1300 1700 + T V H0 H01 AOSYM SMH MOLCAS ERIS OPER + + PROGRAMS * TOTAL INT + CPU TIMES * 1.58 1.54 + REAL TIME * 2.10 SEC + DISK USED * 653.55 MB + GA USED * 0.00 MB (max) 0.00 MB (current) + ********************************************************************************************************************************** + +1PROGRAM * RHF-SCF (CLOSED SHELL) Authors: W. Meyer, H.-J. Werner + + + NUMBER OF ELECTRONS: 9+ 9- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet + CONVERGENCE THRESHOLDS: 1.00E-10 (Density) 1.00E-13 (Energy) + MAX. NUMBER OF ITERATIONS: 200 + INTERPOLATION TYPE: DIIS + INTERPOLATION STEPS: 2 (START) 1 (STEP) + LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) + + + + Orbital guess generated from atomic densities. Full valence occupancy: 14 + + Molecular orbital dump at record 2100.2 + + ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS + 1 0.000D+00 0.000D+00 -115.05317659 164.437712 -0.48601 -0.90499 -0.00000 0 + 2 0.000D+00 0.474D-02 -115.08149197 161.988516 -0.29811 -0.50138 -0.00000 1 + 3 0.784D-02 0.254D-02 -115.08857569 163.158661 -0.38986 -0.59915 -0.00000 2 + 4 0.257D-02 0.497D-03 -115.08908255 163.003247 -0.38296 -0.59317 -0.00000 3 + 5 0.686D-03 0.981D-04 -115.08911347 163.010352 -0.38658 -0.58844 -0.00000 4 + 6 0.186D-03 0.186D-04 -115.08911483 163.008932 -0.38698 -0.58844 -0.00000 5 + 7 0.479D-04 0.393D-05 -115.08911489 163.008020 -0.38717 -0.58823 -0.00000 6 + 8 0.910D-05 0.119D-05 -115.08911489 163.008484 -0.38720 -0.58820 -0.00000 7 + 9 0.233D-05 0.323D-06 -115.08911489 163.008378 -0.38721 -0.58819 -0.00000 6 + 10 0.767D-06 0.597D-07 -115.08911489 163.008389 -0.38722 -0.58819 -0.00000 6 + 11 0.158D-06 0.150D-07 -115.08911489 163.008393 -0.38722 -0.58819 -0.00000 6 + 12 0.298D-07 0.632D-08 -115.08911489 163.008391 -0.38722 -0.58819 -0.00000 7 + 13 0.111D-07 0.171D-08 -115.08911489 163.008391 -0.38722 -0.58819 -0.00000 7 + 14 0.347D-08 0.353D-09 -115.08911489 163.008391 -0.38722 -0.58819 -0.00000 7 + 15 0.848D-09 0.904D-10 -115.08911489 163.008391 -0.38722 -0.58819 -0.00000 7 + 16 0.184D-09 0.225D-10 -115.08911489 163.008391 -0.38722 -0.58819 -0.00000 7 + 17 0.516D-10 0.732D-11 -115.08911489 163.008391 -0.38722 -0.58819 -0.00000 7 + 18 0.146D-10 0.157D-11 -115.08911489 163.008391 -0.38722 -0.58819 -0.00000 7 + 19 0.302D-11 0.499D-12 -115.08911489 163.008391 -0.38722 -0.58819 -0.00000 7 + 20 0.116D-11 0.126D-12 -115.08911489 163.008391 -0.38722 -0.58819 -0.00000 7 + 21 0.308D-12 0.482D-13 -115.08911489 163.008391 -0.38722 -0.58819 -0.00000 7 + 22 0.123D-12 0.195D-13 -115.08911489 163.008391 -0.38722 -0.58819 -0.00000 7 + 23 0.834D-13 0.303D-13 -115.08911489 163.008391 -0.38722 -0.58819 -0.00000 0 + + Final occupancy: 9 + + !RHF STATE 1.1 Energy -115.089114891068 + Nuclear energy 40.30774767 + One-electron energy -236.90105826 + Two-electron energy 81.50419570 + Virial quotient -1.00128818 + !RHF STATE 1.1 Dipole moment -0.38721756 -0.58818880 -0.00000251 + Dipole moment /Debye -0.98414441 -1.49492888 -0.00000637 + + Orbital energies: + + 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 + -20.552620 -11.269754 -1.354102 -0.923076 -0.687873 -0.617659 -0.590047 -0.502057 -0.449146 0.138409 + + 11.1 + 0.178612 + + + ********************************************************************************************************************************** + DATASETS * FILE NREC LENGTH (MB) RECORD NAMES + 1 19 175.94 500 610 700 900 950 970 1000 129 960 1100 + VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S + 1400 1410 1200 1210 1080 1600 1650 1300 1700 + T V H0 H01 AOSYM SMH MOLCAS ERIS OPER + + 2 3 0.63 700 1000 2100 + GEOM BASIS RHF + + PROGRAMS * TOTAL RHF INT + CPU TIMES * 5.42 3.84 1.54 + REAL TIME * 6.55 SEC + DISK USED * 653.55 MB + GA USED * 0.00 MB (max) 0.00 MB (current) + ********************************************************************************************************************************** + + +1PROGRAM * CCSD (Closed-shell coupled cluster) Authors: C. Hampel, H.-J. Werner, 1991, M. Deegan, P.J. Knowles, 1992 + + + Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-12 + + CCSD(T) terms to be evaluated (factor= 1.000) + + + Number of core orbitals: 2 ( 2 ) + Number of closed-shell orbitals: 7 ( 7 ) + Number of external orbitals: 107 ( 107 ) + + Molecular orbitals read from record 2100.2 Type=RHF/CANONICAL (state 1.1) + + Number of N-1 electron functions: 7 + Number of N-2 electron functions: 28 + Number of singly external CSFs: 749 + Number of doubly external CSFs: 280875 + Total number of CSFs: 281625 + + Length of J-op integral file: 0.00 MB + Length of K-op integral file: 0.96 MB + Length of 3-ext integral record: 0.00 MB + + Memory could be reduced to 12.77 Mwords without degradation in triples + + Integral transformation finished. Total CPU: 0.60 sec, npass= 1 Memory used: 7.23 MW + + Reference energy: -115.08911489 + + MP2 singlet pair energy: -0.28103029 + MP2 triplet pair energy: -0.14730393 + MP2 correlation energy: -0.42833421 + MP2 total energy: -115.51744911 + + SCS-MP2 correlation energy: -0.42889212 (PS= 1.200000 PT= 0.333333) + SCS-MP2 total energy: -115.51800701 + + ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME + 1 1.11803177 -0.44561896 -115.53473385 -0.01728474 -0.00693411 0.12D-02 0.18D-02 1 1 1.23 + 2 1.12591329 -0.44680402 -115.53591891 -0.00118506 -0.00944914 0.16D-04 0.22D-03 2 2 1.92 + 3 1.12850478 -0.44688061 -115.53599550 -0.00007659 -0.00178366 0.75D-05 0.10D-04 3 3 2.61 + 4 1.12914485 -0.44688204 -115.53599693 -0.00000143 -0.00033291 0.35D-06 0.84D-06 4 4 3.31 + 5 1.12925030 -0.44688387 -115.53599876 -0.00000183 -0.00003994 0.11D-06 0.65D-07 5 5 3.99 + 6 1.12927529 -0.44688170 -115.53599659 0.00000217 -0.00000746 0.18D-07 0.50D-08 6 6 4.69 + 7 1.12927887 -0.44688161 -115.53599650 0.00000009 -0.00000027 0.26D-08 0.90D-09 6 2 5.38 + 8 1.12928022 -0.44688156 -115.53599645 0.00000005 0.00000002 0.42D-09 0.11D-09 6 1 6.06 + 9 1.12928095 -0.44688151 -115.53599640 0.00000005 -0.00000003 0.28D-10 0.17D-10 6 3 6.75 + 10 1.12928103 -0.44688152 -115.53599641 -0.00000002 0.00000007 0.25D-11 0.19D-11 6 4 7.44 + 11 1.12928090 -0.44688153 -115.53599642 -0.00000001 0.00000011 0.23D-12 0.12D-12 6 6 8.13 + 12 1.12928088 -0.44688153 -115.53599642 -0.00000000 0.00000001 0.27D-13 0.11D-13 6 5 8.82 + 13 1.12928088 -0.44688153 -115.53599642 -0.00000000 -0.00000000 0.56D-14 0.17D-14 6 2 9.50 + 14 1.12928088 -0.44688153 -115.53599642 0.00000000 -0.00000000 0.43D-15 0.14D-15 6 1 10.18 + 15 1.12928088 -0.44688153 -115.53599642 -0.00000000 -0.00000000 0.63D-16 0.28D-16 6 3 10.87 + 16 1.12928088 -0.44688153 -115.53599642 0.00000000 0.00000000 0.18D-16 0.33D-17 6 4 11.57 + 17 1.12928088 -0.44688153 -115.53599642 -0.00000000 0.00000000 0.12D-17 0.72D-18 6 5 12.25 + 18 1.12928088 -0.44688153 -115.53599642 -0.00000000 0.00000000 0.93D-19 0.45D-19 6 6 12.94 + 19 1.12928088 -0.44688153 -115.53599642 0.00000000 -0.00000000 0.19D-19 0.98D-20 6 2 13.62 + 20 1.12928088 -0.44688153 -115.53599642 0.00000000 -0.00000000 0.13D-20 0.74D-21 6 1 14.32 + + Norm of t1 vector: 0.04468537 S-energy: -0.00000000 T1 diagnostic: 0.00844474 + D1 diagnostic: 0.01722622 + + + Total CPU time for triples: 7.28 sec + + + RESULTS + ======= + + Reference energy -115.089114891068 + CCSD singlet pair energy -0.313137452335 + CCSD triplet pair energy -0.133744080297 + CCSD correlation energy -0.446881532631 + + Triples (T) contribution -0.014790160442 + Total correlation energy -0.461671693074 + + CCSD total energy -115.535996423700 + CCSD[T] energy -115.551252760759 + CCSD-T energy -115.550520926358 + !CCSD(T) total energy -115.550786584142 + + Timing summary (sec): + + STEP CPU(USER) SYS CPU(TOT) WALL + Transformation 0.61 0.06 0.67 0.67 + CCSD iterations 13.71 0.73 14.44 14.47 + Triples 7.28 0.12 7.40 7.41 + + Program statistics: + + Available memory in ccsd: 999999704 + Min. memory needed in ccsd: 915605 + Max. memory used in ccsd: 1141922 + Max. memory used in cckext: 874802 (20 integral passes) + + + + ********************************************************************************************************************************** + DATASETS * FILE NREC LENGTH (MB) RECORD NAMES + 1 20 215.34 500 610 700 900 950 970 1000 129 960 1100 + VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S + 1400 1410 1200 1210 1080 1600 1650 1300 1700 1380 + T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP + + 2 3 0.63 700 1000 2100 + GEOM BASIS RHF + + PROGRAMS * TOTAL CCSD(T) RHF INT + CPU TIMES * 27.03 21.61 3.84 1.54 + REAL TIME * 29.14 SEC + DISK USED * 653.55 MB + GA USED * 0.00 MB (max) 0.00 MB (current) + ********************************************************************************************************************************** + + CCSD(T) RHF-SCF + -115.55078658 -115.08911489 + ********************************************************************************************************************************** + Variable memory released diff --git a/examples/2_Methanol/molpro/CMA1/init_nosow/Disps/10/input.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/Disps/10/input.dat new file mode 100644 index 00000000..9a70928e --- /dev/null +++ b/examples/2_Methanol/molpro/CMA1/init_nosow/Disps/10/input.dat @@ -0,0 +1,20 @@ +*** Optimization of min3 +memory,1000,m +gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 +geomtyp=xyz + + bohr + geometry = { + 6 + arbitrary comment + C -1.3762206096 -0.0214427016 0.0000021611 + O 1.3050439455 0.1166810951 0.0000009085 + H -2.0810688830 1.9117494542 -0.0000819031 + H -2.1096272404 -0.9792849351 1.6805641812 + H -2.1096257313 -0.9794136313 -1.6804939613 + H 1.9477743588 -1.5784214013 0.0000002036 +} + +basis=cc-pvtz +{rhf;maxit,200} +{ccsd(t);maxit,200} diff --git a/examples/2_Methanol/molpro/CMA1/init_nosow/Disps/10/output.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/Disps/10/output.dat new file mode 100644 index 00000000..92c16b25 --- /dev/null +++ b/examples/2_Methanol/molpro/CMA1/init_nosow/Disps/10/output.dat @@ -0,0 +1,404 @@ + + Primary working directories : /tmp/601556.10.gen4.q + Secondary working directories : /tmp/601556.10.gen4.q + Wavefunction directory : /home/vulcan/mel64643/wfu/ + Main file repository : /tmp/601556.10.gen4.q/ + + ARCHNAME : Linux/x86_64 + FC : /opt/intel/compilers_and_libraries_2016.1.150/linux/bin/intel64/ifort + FCVERSION : 16.0.1 + BLASLIB : -mkl + id : ccgc + + Nodes nprocs + n036 1 + ga_uses_ma=false, calling ma_init with nominal heap. + GA-space will be limited to 8.0 MW (determined by -G option) + + Using customized tuning parameters: mindgm=10; mindgv=16; mindgc=4; mindgr=1; noblas=0; mincuda=1000; minvec=7 + default implementation of scratch files=df + + ***,Optimization of min3 + memory,1000,m + gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 + geomtyp=xyz + + bohr + geometry = { + 6 + arbitrary comment + C -1.3762206096 -0.0214427016 0.0000021611 + O 1.3050439455 0.1166810951 0.0000009085 + H -2.0810688830 1.9117494542 -0.0000819031 + H -2.1096272404 -0.9792849351 1.6805641812 + H -2.1096257313 -0.9794136313 -1.6804939613 + H 1.9477743588 -1.5784214013 0.0000002036 + } + + basis=cc-pvtz + {rhf;maxit,200} + {ccsd(t);maxit,200} + + Variables initialized (661), CPU time= 0.00 sec + Commands initialized (458), CPU time= 0.00 sec, 486 directives. + Default parameters read. Elapsed time= 0.05 sec + + Checking input... + Passed +1 + + + *** PROGRAM SYSTEM MOLPRO *** + Copyright, University College Cardiff Consultants Limited, 2008 + + Version 2010.1 linked May 16 2016 07:17:05 + + + ********************************************************************************************************************************** + LABEL * Optimization of min3 + Linux-4.4.3/n036(x86_64) 64 bit mpp version DATE: 06-Nov-21 TIME: 15:41:16 + ********************************************************************************************************************************** + + SHA1: 9e8077add272b0f3cad6f7df79ec5211205f459d + ********************************************************************************************************************************** + + THRESHOLDS: + + ZERO = 1.00D-12 ONEINT = 1.00D-16 TWOINT = 1.00D-16 PREFAC = 1.00D-14 LOCALI = 1.00D-09 EORDER = 1.00D-04 + ENERGY = 1.00D-12 ETEST = 0.00D+00 EDENS = 0.00D+00 THRDEDEF= 1.00D-06 GRADIENT= 1.00D-02 STEP = 1.00D-03 + ORBITAL = 1.00D-10 CIVEC = 1.00D-05 COEFF = 1.00D-04 PRINTCI = 5.00D-02 PUNCHCI = 9.90D+01 OPTGRAD = 1.00D-06 + OPTENERG= 1.00D-06 OPTSTEP = 3.00D-04 THRGRAD = 1.00D-10 COMPRESS= 1.00D-13 VARMIN = 1.00D-07 VARMAX = 1.00D-03 + THRDOUB = 0.00D+00 THRDIV = 1.00D-05 THRRED = 1.00D-07 THRPSP = 1.00D+00 THRDC = 1.00D-10 THRCS = 1.00D-10 + THRNRM = 1.00D-08 THREQ = 0.00D+00 THRDE = 1.00D+00 THRREF = 1.00D-05 SPARFAC = 1.00D+00 THRDLP = 1.00D-07 + THRDIA = 1.00D-10 THRDLS = 1.00D-07 THRGPS = 0.00D+00 THRKEX = 0.00D+00 THRDIS = 2.00D-01 THRVAR = 1.00D-10 + THRLOC = 1.00D-06 THRGAP = 1.00D-06 THRLOCT = -1.00D+00 THRGAPT = -1.00D+00 THRORB = 1.00D-06 THRMLTP = 0.00D+00 + THRCPQCI= 1.00D-10 KEXTA = 0.00D+00 THRCOARS= 0.00D+00 SYMTOL = 1.00D-06 GRADTOL = 1.00D-06 THROVL = 1.00D-08 + THRORTH = 1.00D-08 GRID = 1.00D-06 GRIDMAX = 1.00D-03 DTMAX = 0.00D+00 + + SETTING GEOMTYP = XYZ + ZUNIT=BOHR + + + Variable memory set to 1000000000 words, buffer space 230000 words + + SETTING BASIS = CC-PVTZ + + + Recomputing integrals since basis changed + + + Using spherical harmonics + + Library entry C S cc-pVTZ selected for orbital group 1 + Library entry C P cc-pVTZ selected for orbital group 1 + Library entry C D cc-pVTZ selected for orbital group 1 + Library entry C F cc-pVTZ selected for orbital group 1 + Library entry O S cc-pVTZ selected for orbital group 2 + Library entry O P cc-pVTZ selected for orbital group 2 + Library entry O D cc-pVTZ selected for orbital group 2 + Library entry O F cc-pVTZ selected for orbital group 2 + Library entry H S cc-pVTZ selected for orbital group 3 + Library entry H P cc-pVTZ selected for orbital group 3 + Library entry H D cc-pVTZ selected for orbital group 3 + +1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 + + Geometry written to block 1 of record 700 + + + Point group C1 + + + + ATOMIC COORDINATES + + NR ATOM CHARGE X Y Z + + 1 C 6.00 -1.376220610 -0.021442702 0.000002161 + 2 O 8.00 1.305043946 0.116681095 0.000000908 + 3 H 1.00 -2.081068883 1.911749454 -0.000081903 + 4 H 1.00 -2.109627240 -0.979284935 1.680564181 + 5 H 1.00 -2.109625731 -0.979413631 -1.680493961 + 6 H 1.00 1.947774359 -1.578421401 0.000000204 + + Bond lengths in Bohr (Angstrom) + + 1-2 2.684819882 1-3 2.057679034 1-4 2.068728047 1-5 2.068733572 2-6 1.812863717 + ( 1.420745492) ( 1.088876848) ( 1.094723734) ( 1.094726658) ( 0.959326162) + + Bond angles + + 1-2-6 107.81622502 2-1-3 107.08307104 2-1-4 112.20190639 2-1-5 112.20195001 + + 3-1-4 108.27586820 3-1-5 108.27535434 4-1-5 108.65192668 + + NUCLEAR CHARGE: 18 + NUMBER OF PRIMITIVE AOS: 162 + NUMBER OF SYMMETRY AOS: 148 + NUMBER OF CONTRACTIONS: 116 ( 116A ) + NUMBER OF CORE ORBITALS: 2 ( 2A ) + NUMBER OF VALENCE ORBITALS: 12 ( 12A ) + + + NUCLEAR REPULSION ENERGY 40.30412552 + + + Eigenvalues of metric + + 1 0.133E-02 0.180E-02 0.191E-02 0.235E-02 0.330E-02 0.461E-02 0.737E-02 0.100E-01 + + + Contracted 2-electron integrals neglected if value below 1.0D-16 + AO integral compression algorithm 1 Integral accuracy 1.0D-16 + + 196.346 MB (compressed) written to integral file ( 92.2%) + + Node minimum: 196.346 MB, node maximum: 196.346 MB + + + NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 23028291. BUFFER LENGTH: 32768 + NUMBER OF SEGMENTS: 2 SEGMENT LENGTH: 15997996 RECORD LENGTH: 524288 + + Memory used in sort: 16.56 MW + + SORT1 READ 26631627. AND WROTE 22813204. INTEGRALS IN 67 RECORDS. CPU TIME: 0.24 SEC, REAL TIME: 0.41 SEC + SORT2 READ 22813204. AND WROTE 23028291. INTEGRALS IN 749 RECORDS. CPU TIME: 0.23 SEC, REAL TIME: 0.34 SEC + + FILE SIZES: FILE 1: 175.9 MBYTE, FILE 4: 281.1 MBYTE, TOTAL: 457.0 MBYTE + + OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 + + + ********************************************************************************************************************************** + DATASETS * FILE NREC LENGTH (MB) RECORD NAMES + 1 19 176.10 500 610 700 900 950 970 1000 129 960 1100 + VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S + 1400 1410 1200 1210 1080 1600 1650 1300 1700 + T V H0 H01 AOSYM SMH MOLCAS ERIS OPER + + PROGRAMS * TOTAL INT + CPU TIMES * 1.75 1.70 + REAL TIME * 2.30 SEC + DISK USED * 653.98 MB + GA USED * 0.00 MB (max) 0.00 MB (current) + ********************************************************************************************************************************** + +1PROGRAM * RHF-SCF (CLOSED SHELL) Authors: W. Meyer, H.-J. Werner + + + NUMBER OF ELECTRONS: 9+ 9- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet + CONVERGENCE THRESHOLDS: 1.00E-10 (Density) 1.00E-13 (Energy) + MAX. NUMBER OF ITERATIONS: 200 + INTERPOLATION TYPE: DIIS + INTERPOLATION STEPS: 2 (START) 1 (STEP) + LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) + + + + Orbital guess generated from atomic densities. Full valence occupancy: 14 + + Molecular orbital dump at record 2100.2 + + ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS + 1 0.000D+00 0.000D+00 -115.05326975 164.436365 -0.48330 -0.90235 -0.00000 0 + 2 0.000D+00 0.474D-02 -115.08156452 161.983092 -0.29654 -0.50079 -0.00000 1 + 3 0.784D-02 0.254D-02 -115.08863520 163.154804 -0.38800 -0.59769 -0.00000 2 + 4 0.257D-02 0.497D-03 -115.08914131 162.999327 -0.38121 -0.59174 -0.00000 3 + 5 0.686D-03 0.979D-04 -115.08917206 163.006350 -0.38482 -0.58699 -0.00000 4 + 6 0.186D-03 0.185D-04 -115.08917341 163.004971 -0.38522 -0.58698 -0.00000 5 + 7 0.478D-04 0.392D-05 -115.08917347 163.004046 -0.38541 -0.58677 -0.00000 6 + 8 0.905D-05 0.119D-05 -115.08917347 163.004511 -0.38543 -0.58675 -0.00000 7 + 9 0.233D-05 0.322D-06 -115.08917347 163.004407 -0.38544 -0.58674 -0.00000 6 + 10 0.768D-06 0.596D-07 -115.08917347 163.004418 -0.38545 -0.58673 -0.00000 6 + 11 0.159D-06 0.150D-07 -115.08917347 163.004421 -0.38545 -0.58673 -0.00000 6 + 12 0.298D-07 0.629D-08 -115.08917347 163.004420 -0.38545 -0.58673 -0.00000 7 + 13 0.111D-07 0.171D-08 -115.08917347 163.004420 -0.38545 -0.58673 -0.00000 7 + 14 0.346D-08 0.350D-09 -115.08917347 163.004420 -0.38545 -0.58673 -0.00000 7 + 15 0.838D-09 0.897D-10 -115.08917347 163.004420 -0.38545 -0.58673 -0.00000 7 + 16 0.181D-09 0.224D-10 -115.08917347 163.004420 -0.38545 -0.58673 -0.00000 7 + 17 0.509D-10 0.736D-11 -115.08917347 163.004420 -0.38545 -0.58673 -0.00000 7 + 18 0.147D-10 0.157D-11 -115.08917347 163.004420 -0.38545 -0.58673 -0.00000 7 + 19 0.302D-11 0.497D-12 -115.08917347 163.004420 -0.38545 -0.58673 -0.00000 7 + 20 0.120D-11 0.124D-12 -115.08917347 163.004420 -0.38545 -0.58673 -0.00000 7 + 21 0.271D-12 0.519D-13 -115.08917347 163.004420 -0.38545 -0.58673 -0.00000 7 + 22 0.146D-12 0.305D-13 -115.08917347 163.004420 -0.38545 -0.58673 -0.00000 8 + 23 0.969D-13 0.185D-13 -115.08917347 163.004420 -0.38545 -0.58673 -0.00000 8 + 24 0.576D-13 0.241D-13 -115.08917347 163.004420 -0.38545 -0.58673 -0.00000 9 + 25 0.321D-13 0.203D-13 -115.08917347 163.004420 -0.38545 -0.58673 -0.00000 9 + 26 0.254D-13 0.206D-13 -115.08917347 163.004420 -0.38545 -0.58673 -0.00000 9 + 27 0.223D-13 0.182D-13 -115.08917347 163.004420 -0.38545 -0.58673 -0.00000 9 + 28 0.144D-13 0.251D-13 -115.08917347 163.004420 -0.38545 -0.58673 -0.00000 9 + 29 0.868D-14 0.178D-13 -115.08917347 163.004420 -0.38545 -0.58673 -0.00000 9 + 30 0.161D-13 0.219D-13 -115.08917347 163.004420 -0.38545 -0.58673 -0.00000 9 + 31 0.143D-13 0.204D-13 -115.08917347 163.004420 -0.38545 -0.58673 -0.00000 9 + 32 0.138D-13 0.203D-13 -115.08917347 163.004420 -0.38545 -0.58673 -0.00000 9 + 33 0.416D-13 0.149D-13 -115.08917347 163.004420 -0.38545 -0.58673 -0.00000 9 + 34 0.316D-13 0.193D-13 -115.08917347 163.004420 -0.38545 -0.58673 -0.00000 9 + 35 0.163D-13 0.180D-13 -115.08917347 163.004420 -0.38545 -0.58673 -0.00000 9 + 36 0.135D-13 0.177D-13 -115.08917347 163.004420 -0.38545 -0.58673 -0.00000 9 + 37 0.234D-13 0.202D-13 -115.08917347 163.004420 -0.38545 -0.58673 -0.00000 9 + 38 0.209D-13 0.141D-13 -115.08917347 163.004420 -0.38545 -0.58673 -0.00000 9 + 39 0.254D-13 0.151D-13 -115.08917347 163.004420 -0.38545 -0.58673 -0.00000 9 + 40 0.159D-13 0.193D-13 -115.08917347 163.004420 -0.38545 -0.58673 -0.00000 9 + 41 0.165D-13 0.172D-13 -115.08917347 163.004420 -0.38545 -0.58673 -0.00000 9 + 42 0.146D-13 0.171D-13 -115.08917347 163.004420 -0.38545 -0.58673 -0.00000 9 + 43 0.354D-13 0.211D-13 -115.08917347 163.004420 -0.38545 -0.58673 -0.00000 9 + 44 0.106D-13 0.217D-13 -115.08917347 163.004420 -0.38545 -0.58673 -0.00000 0 + + Final occupancy: 9 + + !RHF STATE 1.1 Energy -115.089173469901 + Nuclear energy 40.30412552 + One-electron energy -236.89550896 + Two-electron energy 81.50220997 + Virial quotient -1.00129549 + !RHF STATE 1.1 Dipole moment -0.38544771 -0.58673271 -0.00000126 + Dipole moment /Debye -0.97964620 -1.49122813 -0.00000320 + + Orbital energies: + + 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 + -20.552359 -11.269795 -1.353825 -0.923222 -0.687826 -0.617418 -0.590493 -0.501726 -0.448881 0.138458 + + 11.1 + 0.178471 + + + ********************************************************************************************************************************** + DATASETS * FILE NREC LENGTH (MB) RECORD NAMES + 1 19 176.10 500 610 700 900 950 970 1000 129 960 1100 + VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S + 1400 1410 1200 1210 1080 1600 1650 1300 1700 + T V H0 H01 AOSYM SMH MOLCAS ERIS OPER + + 2 3 0.63 700 1000 2100 + GEOM BASIS RHF + + PROGRAMS * TOTAL RHF INT + CPU TIMES * 9.35 7.60 1.70 + REAL TIME * 10.82 SEC + DISK USED * 653.98 MB + GA USED * 0.00 MB (max) 0.00 MB (current) + ********************************************************************************************************************************** + + +1PROGRAM * CCSD (Closed-shell coupled cluster) Authors: C. Hampel, H.-J. Werner, 1991, M. Deegan, P.J. Knowles, 1992 + + + Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-12 + + CCSD(T) terms to be evaluated (factor= 1.000) + + + Number of core orbitals: 2 ( 2 ) + Number of closed-shell orbitals: 7 ( 7 ) + Number of external orbitals: 107 ( 107 ) + + Molecular orbitals read from record 2100.2 Type=RHF/CANONICAL (state 1.1) + + Number of N-1 electron functions: 7 + Number of N-2 electron functions: 28 + Number of singly external CSFs: 749 + Number of doubly external CSFs: 280875 + Total number of CSFs: 281625 + + Length of J-op integral file: 0.00 MB + Length of K-op integral file: 0.96 MB + Length of 3-ext integral record: 0.00 MB + + Memory could be reduced to 12.77 Mwords without degradation in triples + + Integral transformation finished. Total CPU: 0.71 sec, npass= 1 Memory used: 7.23 MW + + Reference energy: -115.08917347 + + MP2 singlet pair energy: -0.28099289 + MP2 triplet pair energy: -0.14727153 + MP2 correlation energy: -0.42826442 + MP2 total energy: -115.51743789 + + SCS-MP2 correlation energy: -0.42882709 (PS= 1.200000 PT= 0.333333) + SCS-MP2 total energy: -115.51800056 + + ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME + 1 1.11800193 -0.44555991 -115.53473338 -0.01729548 -0.00695191 0.12D-02 0.18D-02 1 1 1.58 + 2 1.12588000 -0.44674598 -115.53591945 -0.00118607 -0.00944507 0.16D-04 0.22D-03 2 2 2.49 + 3 1.12846862 -0.44682249 -115.53599596 -0.00007651 -0.00178210 0.75D-05 0.10D-04 3 3 3.40 + 4 1.12910787 -0.44682399 -115.53599746 -0.00000150 -0.00033249 0.35D-06 0.84D-06 4 4 4.31 + 5 1.12921325 -0.44682581 -115.53599928 -0.00000182 -0.00003991 0.11D-06 0.65D-07 5 5 5.21 + 6 1.12923830 -0.44682365 -115.53599712 0.00000216 -0.00000747 0.18D-07 0.50D-08 6 6 6.13 + 7 1.12924192 -0.44682356 -115.53599703 0.00000009 -0.00000027 0.27D-08 0.91D-09 6 2 7.03 + 8 1.12924328 -0.44682351 -115.53599698 0.00000005 0.00000002 0.43D-09 0.11D-09 6 1 7.93 + 9 1.12924402 -0.44682345 -115.53599692 0.00000005 -0.00000003 0.28D-10 0.17D-10 6 3 8.84 + 10 1.12924410 -0.44682347 -115.53599694 -0.00000002 0.00000007 0.25D-11 0.19D-11 6 4 9.75 + 11 1.12924396 -0.44682348 -115.53599695 -0.00000001 0.00000011 0.23D-12 0.12D-12 6 6 10.65 + 12 1.12924395 -0.44682348 -115.53599695 -0.00000000 0.00000001 0.27D-13 0.11D-13 6 5 11.55 + 13 1.12924395 -0.44682348 -115.53599695 -0.00000000 -0.00000000 0.56D-14 0.17D-14 6 2 12.46 + 14 1.12924395 -0.44682348 -115.53599695 0.00000000 -0.00000000 0.43D-15 0.14D-15 6 1 13.36 + 15 1.12924395 -0.44682348 -115.53599695 -0.00000000 -0.00000000 0.63D-16 0.28D-16 6 3 14.26 + 16 1.12924395 -0.44682348 -115.53599695 0.00000000 0.00000000 0.18D-16 0.34D-17 6 4 15.17 + 17 1.12924395 -0.44682348 -115.53599695 -0.00000000 0.00000000 0.12D-17 0.73D-18 6 5 16.07 + 18 1.12924395 -0.44682348 -115.53599695 -0.00000000 0.00000000 0.95D-19 0.46D-19 6 6 16.98 + 19 1.12924395 -0.44682348 -115.53599695 0.00000000 -0.00000000 0.19D-19 0.10D-19 6 2 17.89 + 20 1.12924395 -0.44682348 -115.53599695 0.00000000 -0.00000000 0.13D-20 0.76D-21 6 1 18.80 + + Norm of t1 vector: 0.04464924 S-energy: -0.00000000 T1 diagnostic: 0.00843791 + D1 diagnostic: 0.01721720 + + + Total CPU time for triples: 9.23 sec + + + RESULTS + ======= + + Reference energy -115.089173469901 + CCSD singlet pair energy -0.313099688725 + CCSD triplet pair energy -0.133723792734 + CCSD correlation energy -0.446823481459 + + Triples (T) contribution -0.014781932305 + Total correlation energy -0.461605413764 + + CCSD total energy -115.535996951360 + CCSD[T] energy -115.551244386006 + CCSD-T energy -115.550513511182 + !CCSD(T) total energy -115.550778883665 + + Timing summary (sec): + + STEP CPU(USER) SYS CPU(TOT) WALL + Transformation 0.73 0.08 0.81 0.82 + CCSD iterations 18.07 0.72 18.79 18.85 + Triples 9.23 0.14 9.37 9.37 + + Program statistics: + + Available memory in ccsd: 999999704 + Min. memory needed in ccsd: 915605 + Max. memory used in ccsd: 1141922 + Max. memory used in cckext: 874802 (20 integral passes) + + + + ********************************************************************************************************************************** + DATASETS * FILE NREC LENGTH (MB) RECORD NAMES + 1 20 215.50 500 610 700 900 950 970 1000 129 960 1100 + VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S + 1400 1410 1200 1210 1080 1600 1650 1300 1700 1380 + T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP + + 2 3 0.63 700 1000 2100 + GEOM BASIS RHF + + PROGRAMS * TOTAL CCSD(T) RHF INT + CPU TIMES * 37.40 28.04 7.60 1.70 + REAL TIME * 39.90 SEC + DISK USED * 653.98 MB + GA USED * 0.00 MB (max) 0.00 MB (current) + ********************************************************************************************************************************** + + CCSD(T) RHF-SCF + -115.55077888 -115.08917347 + ********************************************************************************************************************************** + Variable memory released diff --git a/examples/2_Methanol/molpro/CMA1/init_nosow/Disps/11/input.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/Disps/11/input.dat new file mode 100644 index 00000000..04f44a56 --- /dev/null +++ b/examples/2_Methanol/molpro/CMA1/init_nosow/Disps/11/input.dat @@ -0,0 +1,20 @@ +*** Optimization of min3 +memory,1000,m +gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 +geomtyp=xyz + + bohr + geometry = { + 6 + arbitrary comment + C -1.3739186642 -0.0271109697 -0.0000014626 + O 1.3069788146 0.1247106132 -0.0000003037 + H -2.0746682793 1.9074753905 -0.0000779074 + H -2.1083359314 -0.9792647471 1.6833771864 + H -2.1083233849 -0.9793985500 -1.6833030971 + H 1.9345432852 -1.5765438569 -0.0000028256 +} + +basis=cc-pvtz +{rhf;maxit,200} +{ccsd(t);maxit,200} diff --git a/examples/2_Methanol/molpro/CMA1/init_nosow/Disps/11/output.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/Disps/11/output.dat new file mode 100644 index 00000000..a7f2425b --- /dev/null +++ b/examples/2_Methanol/molpro/CMA1/init_nosow/Disps/11/output.dat @@ -0,0 +1,381 @@ + + Primary working directories : /tmp/601556.11.gen4.q + Secondary working directories : /tmp/601556.11.gen4.q + Wavefunction directory : /home/vulcan/mel64643/wfu/ + Main file repository : /tmp/601556.11.gen4.q/ + + ARCHNAME : Linux/x86_64 + FC : /opt/intel/compilers_and_libraries_2016.1.150/linux/bin/intel64/ifort + FCVERSION : 16.0.1 + BLASLIB : -mkl + id : ccgc + + Nodes nprocs + n062 1 + ga_uses_ma=false, calling ma_init with nominal heap. + GA-space will be limited to 8.0 MW (determined by -G option) + + Using customized tuning parameters: mindgm=10; mindgv=16; mindgc=4; mindgr=1; noblas=0; mincuda=1000; minvec=7 + default implementation of scratch files=df + + ***,Optimization of min3 + memory,1000,m + gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 + geomtyp=xyz + + bohr + geometry = { + 6 + arbitrary comment + C -1.3739186642 -0.0271109697 -0.0000014626 + O 1.3069788146 0.1247106132 -0.0000003037 + H -2.0746682793 1.9074753905 -0.0000779074 + H -2.1083359314 -0.9792647471 1.6833771864 + H -2.1083233849 -0.9793985500 -1.6833030971 + H 1.9345432852 -1.5765438569 -0.0000028256 + } + + basis=cc-pvtz + {rhf;maxit,200} + {ccsd(t);maxit,200} + + Variables initialized (661), CPU time= 0.00 sec + Commands initialized (458), CPU time= 0.01 sec, 486 directives. + Default parameters read. Elapsed time= 0.05 sec + + Checking input... + Passed +1 + + + *** PROGRAM SYSTEM MOLPRO *** + Copyright, University College Cardiff Consultants Limited, 2008 + + Version 2010.1 linked May 16 2016 07:17:05 + + + ********************************************************************************************************************************** + LABEL * Optimization of min3 + Linux-4.4.3/n062(x86_64) 64 bit mpp version DATE: 06-Nov-21 TIME: 15:41:16 + ********************************************************************************************************************************** + + SHA1: 9e8077add272b0f3cad6f7df79ec5211205f459d + ********************************************************************************************************************************** + + THRESHOLDS: + + ZERO = 1.00D-12 ONEINT = 1.00D-16 TWOINT = 1.00D-16 PREFAC = 1.00D-14 LOCALI = 1.00D-09 EORDER = 1.00D-04 + ENERGY = 1.00D-12 ETEST = 0.00D+00 EDENS = 0.00D+00 THRDEDEF= 1.00D-06 GRADIENT= 1.00D-02 STEP = 1.00D-03 + ORBITAL = 1.00D-10 CIVEC = 1.00D-05 COEFF = 1.00D-04 PRINTCI = 5.00D-02 PUNCHCI = 9.90D+01 OPTGRAD = 1.00D-06 + OPTENERG= 1.00D-06 OPTSTEP = 3.00D-04 THRGRAD = 1.00D-10 COMPRESS= 1.00D-13 VARMIN = 1.00D-07 VARMAX = 1.00D-03 + THRDOUB = 0.00D+00 THRDIV = 1.00D-05 THRRED = 1.00D-07 THRPSP = 1.00D+00 THRDC = 1.00D-10 THRCS = 1.00D-10 + THRNRM = 1.00D-08 THREQ = 0.00D+00 THRDE = 1.00D+00 THRREF = 1.00D-05 SPARFAC = 1.00D+00 THRDLP = 1.00D-07 + THRDIA = 1.00D-10 THRDLS = 1.00D-07 THRGPS = 0.00D+00 THRKEX = 0.00D+00 THRDIS = 2.00D-01 THRVAR = 1.00D-10 + THRLOC = 1.00D-06 THRGAP = 1.00D-06 THRLOCT = -1.00D+00 THRGAPT = -1.00D+00 THRORB = 1.00D-06 THRMLTP = 0.00D+00 + THRCPQCI= 1.00D-10 KEXTA = 0.00D+00 THRCOARS= 0.00D+00 SYMTOL = 1.00D-06 GRADTOL = 1.00D-06 THROVL = 1.00D-08 + THRORTH = 1.00D-08 GRID = 1.00D-06 GRIDMAX = 1.00D-03 DTMAX = 0.00D+00 + + SETTING GEOMTYP = XYZ + ZUNIT=BOHR + + + Variable memory set to 1000000000 words, buffer space 230000 words + + SETTING BASIS = CC-PVTZ + + + Recomputing integrals since basis changed + + + Using spherical harmonics + + Library entry C S cc-pVTZ selected for orbital group 1 + Library entry C P cc-pVTZ selected for orbital group 1 + Library entry C D cc-pVTZ selected for orbital group 1 + Library entry C F cc-pVTZ selected for orbital group 1 + Library entry O S cc-pVTZ selected for orbital group 2 + Library entry O P cc-pVTZ selected for orbital group 2 + Library entry O D cc-pVTZ selected for orbital group 2 + Library entry O F cc-pVTZ selected for orbital group 2 + Library entry H S cc-pVTZ selected for orbital group 3 + Library entry H P cc-pVTZ selected for orbital group 3 + Library entry H D cc-pVTZ selected for orbital group 3 + +1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 + + Geometry written to block 1 of record 700 + + + Point group C1 + + + + ATOMIC COORDINATES + + NR ATOM CHARGE X Y Z + + 1 C 6.00 -1.373918664 -0.027110970 -0.000001463 + 2 O 8.00 1.306978815 0.124710613 -0.000000304 + 3 H 1.00 -2.074668279 1.907475390 -0.000077907 + 4 H 1.00 -2.108335931 -0.979264747 1.683377186 + 5 H 1.00 -2.108323385 -0.979398550 -1.683303097 + 6 H 1.00 1.934543285 -1.576543857 -0.000002826 + + Bond lengths in Bohr (Angstrom) + + 1-2 2.685192933 1-3 2.057589467 1-4 2.068750641 1-5 2.068745108 2-6 1.813312973 + ( 1.420942902) ( 1.088829451) ( 1.094735690) ( 1.094732762) ( 0.959563898) + + Bond angles + + 1-2-6 107.00693028 2-1-3 106.67024945 2-1-4 112.36217565 2-1-5 112.36213363 + + 3-1-4 108.17184270 3-1-5 108.17203863 4-1-5 108.91804558 + + NUCLEAR CHARGE: 18 + NUMBER OF PRIMITIVE AOS: 162 + NUMBER OF SYMMETRY AOS: 148 + NUMBER OF CONTRACTIONS: 116 ( 116A ) + NUMBER OF CORE ORBITALS: 2 ( 2A ) + NUMBER OF VALENCE ORBITALS: 12 ( 12A ) + + + NUCLEAR REPULSION ENERGY 40.31145146 + + + Eigenvalues of metric + + 1 0.133E-02 0.180E-02 0.191E-02 0.235E-02 0.330E-02 0.461E-02 0.738E-02 0.100E-01 + + + Contracted 2-electron integrals neglected if value below 1.0D-16 + AO integral compression algorithm 1 Integral accuracy 1.0D-16 + + 196.346 MB (compressed) written to integral file ( 92.2%) + + Node minimum: 196.346 MB, node maximum: 196.346 MB + + + NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 23028291. BUFFER LENGTH: 32768 + NUMBER OF SEGMENTS: 2 SEGMENT LENGTH: 15997996 RECORD LENGTH: 524288 + + Memory used in sort: 16.56 MW + + SORT1 READ 26631627. AND WROTE 22813262. INTEGRALS IN 67 RECORDS. CPU TIME: 0.25 SEC, REAL TIME: 0.39 SEC + SORT2 READ 22813262. AND WROTE 23028291. INTEGRALS IN 749 RECORDS. CPU TIME: 0.22 SEC, REAL TIME: 0.33 SEC + + FILE SIZES: FILE 1: 176.0 MBYTE, FILE 4: 281.1 MBYTE, TOTAL: 457.0 MBYTE + + OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 + + + ********************************************************************************************************************************** + DATASETS * FILE NREC LENGTH (MB) RECORD NAMES + 1 19 176.14 500 610 700 900 950 970 1000 129 960 1100 + VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S + 1400 1410 1200 1210 1080 1600 1650 1300 1700 + T V H0 H01 AOSYM SMH MOLCAS ERIS OPER + + PROGRAMS * TOTAL INT + CPU TIMES * 1.62 1.58 + REAL TIME * 2.12 SEC + DISK USED * 654.02 MB + GA USED * 0.00 MB (max) 0.00 MB (current) + ********************************************************************************************************************************** + +1PROGRAM * RHF-SCF (CLOSED SHELL) Authors: W. Meyer, H.-J. Werner + + + NUMBER OF ELECTRONS: 9+ 9- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet + CONVERGENCE THRESHOLDS: 1.00E-10 (Density) 1.00E-13 (Energy) + MAX. NUMBER OF ITERATIONS: 200 + INTERPOLATION TYPE: DIIS + INTERPOLATION STEPS: 2 (START) 1 (STEP) + LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) + + + + Orbital guess generated from atomic densities. Full valence occupancy: 14 + + Molecular orbital dump at record 2100.2 + + ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS + 1 0.000D+00 0.000D+00 -115.05306562 164.439241 -0.48872 -0.90761 -0.00000 0 + 2 0.000D+00 0.474D-02 -115.08140181 161.994077 -0.29968 -0.50195 -0.00000 1 + 3 0.784D-02 0.255D-02 -115.08849919 163.162672 -0.39173 -0.60059 -0.00000 2 + 4 0.257D-02 0.498D-03 -115.08900679 163.007327 -0.38472 -0.59458 -0.00000 3 + 5 0.686D-03 0.983D-04 -115.08903790 163.014513 -0.38835 -0.58987 -0.00000 4 + 6 0.186D-03 0.186D-04 -115.08903927 163.013051 -0.38875 -0.58987 -0.00000 5 + 7 0.480D-04 0.395D-05 -115.08903932 163.012154 -0.38895 -0.58966 -0.00000 6 + 8 0.915D-05 0.119D-05 -115.08903933 163.012616 -0.38898 -0.58964 -0.00000 7 + 9 0.232D-05 0.323D-06 -115.08903933 163.012509 -0.38899 -0.58963 -0.00000 6 + 10 0.766D-06 0.598D-07 -115.08903933 163.012520 -0.38899 -0.58963 -0.00000 6 + 11 0.159D-06 0.150D-07 -115.08903933 163.012524 -0.38899 -0.58963 -0.00000 6 + 12 0.299D-07 0.634D-08 -115.08903933 163.012522 -0.38899 -0.58963 -0.00000 7 + 13 0.111D-07 0.171D-08 -115.08903933 163.012522 -0.38899 -0.58963 -0.00000 7 + 14 0.348D-08 0.356D-09 -115.08903933 163.012522 -0.38899 -0.58963 -0.00000 7 + 15 0.859D-09 0.912D-10 -115.08903933 163.012522 -0.38899 -0.58963 -0.00000 7 + 16 0.186D-09 0.226D-10 -115.08903933 163.012522 -0.38899 -0.58963 -0.00000 7 + 17 0.525D-10 0.728D-11 -115.08903933 163.012522 -0.38899 -0.58963 -0.00000 7 + 18 0.145D-10 0.157D-11 -115.08903933 163.012522 -0.38899 -0.58963 -0.00000 7 + 19 0.300D-11 0.499D-12 -115.08903933 163.012522 -0.38899 -0.58963 -0.00000 7 + 20 0.117D-11 0.122D-12 -115.08903933 163.012522 -0.38899 -0.58963 -0.00000 7 + 21 0.296D-12 0.642D-13 -115.08903933 163.012522 -0.38899 -0.58963 -0.00000 0 + + Final occupancy: 9 + + !RHF STATE 1.1 Energy -115.089039329279 + Nuclear energy 40.31145146 + One-electron energy -236.90675184 + Two-electron energy 81.50626105 + Virial quotient -1.00128064 + !RHF STATE 1.1 Dipole moment -0.38899325 -0.58962850 -0.00000375 + Dipole moment /Debye -0.98865747 -1.49858800 -0.00000954 + + Orbital energies: + + 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 + -20.552877 -11.269715 -1.354380 -0.922930 -0.687922 -0.617901 -0.589604 -0.502376 -0.449409 0.138359 + + 11.1 + 0.178750 + + + ********************************************************************************************************************************** + DATASETS * FILE NREC LENGTH (MB) RECORD NAMES + 1 19 176.14 500 610 700 900 950 970 1000 129 960 1100 + VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S + 1400 1410 1200 1210 1080 1600 1650 1300 1700 + T V H0 H01 AOSYM SMH MOLCAS ERIS OPER + + 2 3 0.63 700 1000 2100 + GEOM BASIS RHF + + PROGRAMS * TOTAL RHF INT + CPU TIMES * 5.18 3.56 1.58 + REAL TIME * 6.15 SEC + DISK USED * 654.02 MB + GA USED * 0.00 MB (max) 0.00 MB (current) + ********************************************************************************************************************************** + + +1PROGRAM * CCSD (Closed-shell coupled cluster) Authors: C. Hampel, H.-J. Werner, 1991, M. Deegan, P.J. Knowles, 1992 + + + Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-12 + + CCSD(T) terms to be evaluated (factor= 1.000) + + + Number of core orbitals: 2 ( 2 ) + Number of closed-shell orbitals: 7 ( 7 ) + Number of external orbitals: 107 ( 107 ) + + Molecular orbitals read from record 2100.2 Type=RHF/CANONICAL (state 1.1) + + Number of N-1 electron functions: 7 + Number of N-2 electron functions: 28 + Number of singly external CSFs: 749 + Number of doubly external CSFs: 280875 + Total number of CSFs: 281625 + + Length of J-op integral file: 0.00 MB + Length of K-op integral file: 0.96 MB + Length of 3-ext integral record: 0.00 MB + + Memory could be reduced to 12.77 Mwords without degradation in triples + + Integral transformation finished. Total CPU: 0.59 sec, npass= 1 Memory used: 7.23 MW + + Reference energy: -115.08903933 + + MP2 singlet pair energy: -0.28106839 + MP2 triplet pair energy: -0.14733741 + MP2 correlation energy: -0.42840580 + MP2 total energy: -115.51744513 + + SCS-MP2 correlation energy: -0.42895868 (PS= 1.200000 PT= 0.333333) + SCS-MP2 total energy: -115.51799801 + + ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME + 1 1.11806220 -0.44567942 -115.53471875 -0.01727362 -0.00691582 0.12D-02 0.18D-02 1 1 1.23 + 2 1.12594723 -0.44686345 -115.53590278 -0.00118403 -0.00945326 0.16D-04 0.22D-03 2 2 1.92 + 3 1.12854166 -0.44694012 -115.53597945 -0.00007667 -0.00178523 0.76D-05 0.10D-04 3 3 2.61 + 4 1.12918256 -0.44694147 -115.53598080 -0.00000135 -0.00033334 0.35D-06 0.84D-06 4 4 3.29 + 5 1.12928810 -0.44694332 -115.53598264 -0.00000184 -0.00003997 0.11D-06 0.65D-07 5 5 3.99 + 6 1.12931302 -0.44694115 -115.53598047 0.00000217 -0.00000745 0.18D-07 0.50D-08 6 6 4.68 + 7 1.12931657 -0.44694105 -115.53598038 0.00000009 -0.00000027 0.26D-08 0.89D-09 6 2 5.37 + 8 1.12931790 -0.44694100 -115.53598033 0.00000005 0.00000002 0.42D-09 0.10D-09 6 1 6.07 + 9 1.12931863 -0.44694095 -115.53598028 0.00000005 -0.00000003 0.28D-10 0.17D-10 6 3 6.77 + 10 1.12931871 -0.44694096 -115.53598029 -0.00000002 0.00000006 0.25D-11 0.19D-11 6 4 7.47 + 11 1.12931857 -0.44694097 -115.53598030 -0.00000001 0.00000011 0.23D-12 0.12D-12 6 6 8.14 + 12 1.12931856 -0.44694097 -115.53598030 -0.00000000 0.00000001 0.27D-13 0.11D-13 6 5 8.83 + 13 1.12931856 -0.44694097 -115.53598030 -0.00000000 -0.00000000 0.56D-14 0.17D-14 6 2 9.52 + 14 1.12931856 -0.44694097 -115.53598030 0.00000000 -0.00000000 0.43D-15 0.14D-15 6 1 10.21 + 15 1.12931856 -0.44694097 -115.53598030 -0.00000000 -0.00000000 0.62D-16 0.28D-16 6 3 10.91 + 16 1.12931856 -0.44694097 -115.53598030 0.00000000 0.00000000 0.18D-16 0.33D-17 6 4 11.59 + 17 1.12931856 -0.44694097 -115.53598030 -0.00000000 0.00000000 0.12D-17 0.72D-18 6 5 12.27 + 18 1.12931856 -0.44694097 -115.53598030 -0.00000000 0.00000000 0.91D-19 0.44D-19 6 6 12.97 + 19 1.12931856 -0.44694097 -115.53598030 0.00000000 -0.00000000 0.18D-19 0.96D-20 6 2 13.67 + 20 1.12931856 -0.44694097 -115.53598030 0.00000000 -0.00000000 0.13D-20 0.72D-21 6 1 14.36 + + Norm of t1 vector: 0.04472211 S-energy: -0.00000000 T1 diagnostic: 0.00845168 + D1 diagnostic: 0.01723567 + + + Total CPU time for triples: 7.25 sec + + + RESULTS + ======= + + Reference energy -115.089039329280 + CCSD singlet pair energy -0.313175835723 + CCSD triplet pair energy -0.133765138914 + CCSD correlation energy -0.446940974636 + + Triples (T) contribution -0.014798564321 + Total correlation energy -0.461739538957 + + CCSD total energy -115.535980303916 + CCSD[T] energy -115.551245734335 + CCSD-T energy -115.550512918074 + !CCSD(T) total energy -115.550778868237 + + Timing summary (sec): + + STEP CPU(USER) SYS CPU(TOT) WALL + Transformation 0.60 0.07 0.67 0.68 + CCSD iterations 13.76 0.73 14.49 14.52 + Triples 7.25 0.13 7.38 7.39 + + Program statistics: + + Available memory in ccsd: 999999704 + Min. memory needed in ccsd: 915605 + Max. memory used in ccsd: 1141922 + Max. memory used in cckext: 874802 (20 integral passes) + + + + ********************************************************************************************************************************** + DATASETS * FILE NREC LENGTH (MB) RECORD NAMES + 1 20 215.54 500 610 700 900 950 970 1000 129 960 1100 + VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S + 1400 1410 1200 1210 1080 1600 1650 1300 1700 1380 + T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP + + 2 3 0.63 700 1000 2100 + GEOM BASIS RHF + + PROGRAMS * TOTAL CCSD(T) RHF INT + CPU TIMES * 26.80 21.62 3.56 1.58 + REAL TIME * 28.77 SEC + DISK USED * 654.02 MB + GA USED * 0.00 MB (max) 0.00 MB (current) + ********************************************************************************************************************************** + + CCSD(T) RHF-SCF + -115.55077887 -115.08903933 + ********************************************************************************************************************************** + Variable memory released diff --git a/examples/2_Methanol/molpro/CMA1/init_nosow/Disps/12/input.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/Disps/12/input.dat new file mode 100644 index 00000000..87e94d79 --- /dev/null +++ b/examples/2_Methanol/molpro/CMA1/init_nosow/Disps/12/input.dat @@ -0,0 +1,20 @@ +*** Optimization of min3 +memory,1000,m +gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 +geomtyp=xyz + + bohr + geometry = { + 6 + arbitrary comment + C -1.3729906126 -0.0244768560 0.0000038799 + O 1.3075253423 0.1204216091 0.0000011727 + H -2.0797723690 1.9080502288 -0.0000826103 + H -2.1104784595 -0.9780726512 1.6813181761 + H -2.1104816575 -0.9782006191 -1.6812506207 + H 1.9424735963 -1.5778538317 0.0000015923 +} + +basis=cc-pvtz +{rhf;maxit,200} +{ccsd(t);maxit,200} diff --git a/examples/2_Methanol/molpro/CMA1/init_nosow/Disps/12/output.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/Disps/12/output.dat new file mode 100644 index 00000000..70f2f074 --- /dev/null +++ b/examples/2_Methanol/molpro/CMA1/init_nosow/Disps/12/output.dat @@ -0,0 +1,381 @@ + + Primary working directories : /tmp/601556.12.gen4.q + Secondary working directories : /tmp/601556.12.gen4.q + Wavefunction directory : /home/vulcan/mel64643/wfu/ + Main file repository : /tmp/601556.12.gen4.q/ + + ARCHNAME : Linux/x86_64 + FC : /opt/intel/compilers_and_libraries_2016.1.150/linux/bin/intel64/ifort + FCVERSION : 16.0.1 + BLASLIB : -mkl + id : ccgc + + Nodes nprocs + n031 1 + ga_uses_ma=false, calling ma_init with nominal heap. + GA-space will be limited to 8.0 MW (determined by -G option) + + Using customized tuning parameters: mindgm=10; mindgv=16; mindgc=4; mindgr=1; noblas=0; mincuda=1000; minvec=7 + default implementation of scratch files=df + + ***,Optimization of min3 + memory,1000,m + gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 + geomtyp=xyz + + bohr + geometry = { + 6 + arbitrary comment + C -1.3729906126 -0.0244768560 0.0000038799 + O 1.3075253423 0.1204216091 0.0000011727 + H -2.0797723690 1.9080502288 -0.0000826103 + H -2.1104784595 -0.9780726512 1.6813181761 + H -2.1104816575 -0.9782006191 -1.6812506207 + H 1.9424735963 -1.5778538317 0.0000015923 + } + + basis=cc-pvtz + {rhf;maxit,200} + {ccsd(t);maxit,200} + + Variables initialized (661), CPU time= 0.00 sec + Commands initialized (458), CPU time= 0.00 sec, 486 directives. + Default parameters read. Elapsed time= 0.06 sec + + Checking input... + Passed +1 + + + *** PROGRAM SYSTEM MOLPRO *** + Copyright, University College Cardiff Consultants Limited, 2008 + + Version 2010.1 linked May 16 2016 07:17:05 + + + ********************************************************************************************************************************** + LABEL * Optimization of min3 + Linux-4.4.3/n031(x86_64) 64 bit mpp version DATE: 06-Nov-21 TIME: 15:41:16 + ********************************************************************************************************************************** + + SHA1: 9e8077add272b0f3cad6f7df79ec5211205f459d + ********************************************************************************************************************************** + + THRESHOLDS: + + ZERO = 1.00D-12 ONEINT = 1.00D-16 TWOINT = 1.00D-16 PREFAC = 1.00D-14 LOCALI = 1.00D-09 EORDER = 1.00D-04 + ENERGY = 1.00D-12 ETEST = 0.00D+00 EDENS = 0.00D+00 THRDEDEF= 1.00D-06 GRADIENT= 1.00D-02 STEP = 1.00D-03 + ORBITAL = 1.00D-10 CIVEC = 1.00D-05 COEFF = 1.00D-04 PRINTCI = 5.00D-02 PUNCHCI = 9.90D+01 OPTGRAD = 1.00D-06 + OPTENERG= 1.00D-06 OPTSTEP = 3.00D-04 THRGRAD = 1.00D-10 COMPRESS= 1.00D-13 VARMIN = 1.00D-07 VARMAX = 1.00D-03 + THRDOUB = 0.00D+00 THRDIV = 1.00D-05 THRRED = 1.00D-07 THRPSP = 1.00D+00 THRDC = 1.00D-10 THRCS = 1.00D-10 + THRNRM = 1.00D-08 THREQ = 0.00D+00 THRDE = 1.00D+00 THRREF = 1.00D-05 SPARFAC = 1.00D+00 THRDLP = 1.00D-07 + THRDIA = 1.00D-10 THRDLS = 1.00D-07 THRGPS = 0.00D+00 THRKEX = 0.00D+00 THRDIS = 2.00D-01 THRVAR = 1.00D-10 + THRLOC = 1.00D-06 THRGAP = 1.00D-06 THRLOCT = -1.00D+00 THRGAPT = -1.00D+00 THRORB = 1.00D-06 THRMLTP = 0.00D+00 + THRCPQCI= 1.00D-10 KEXTA = 0.00D+00 THRCOARS= 0.00D+00 SYMTOL = 1.00D-06 GRADTOL = 1.00D-06 THROVL = 1.00D-08 + THRORTH = 1.00D-08 GRID = 1.00D-06 GRIDMAX = 1.00D-03 DTMAX = 0.00D+00 + + SETTING GEOMTYP = XYZ + ZUNIT=BOHR + + + Variable memory set to 1000000000 words, buffer space 230000 words + + SETTING BASIS = CC-PVTZ + + + Recomputing integrals since basis changed + + + Using spherical harmonics + + Library entry C S cc-pVTZ selected for orbital group 1 + Library entry C P cc-pVTZ selected for orbital group 1 + Library entry C D cc-pVTZ selected for orbital group 1 + Library entry C F cc-pVTZ selected for orbital group 1 + Library entry O S cc-pVTZ selected for orbital group 2 + Library entry O P cc-pVTZ selected for orbital group 2 + Library entry O D cc-pVTZ selected for orbital group 2 + Library entry O F cc-pVTZ selected for orbital group 2 + Library entry H S cc-pVTZ selected for orbital group 3 + Library entry H P cc-pVTZ selected for orbital group 3 + Library entry H D cc-pVTZ selected for orbital group 3 + +1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 + + Geometry written to block 1 of record 700 + + + Point group C1 + + + + ATOMIC COORDINATES + + NR ATOM CHARGE X Y Z + + 1 C 6.00 -1.372990613 -0.024476856 0.000003880 + 2 O 8.00 1.307525342 0.120421609 0.000001173 + 3 H 1.00 -2.079772369 1.908050229 -0.000082610 + 4 H 1.00 -2.110478459 -0.978072651 1.681318176 + 5 H 1.00 -2.110481657 -0.978200619 -1.681250621 + 6 H 1.00 1.942473596 -1.577853832 0.000001592 + + Bond lengths in Bohr (Angstrom) + + 1-2 2.684429427 1-3 2.057717520 1-4 2.068828419 1-5 2.068839954 2-6 1.813090940 + ( 1.420538872) ( 1.088897214) ( 1.094776849) ( 1.094782952) ( 0.959446403) + + Bond angles + + 1-2-6 107.40549715 2-1-3 106.99476649 2-1-4 112.38555583 2-1-5 112.38562523 + + 3-1-4 108.08842583 3-1-5 108.08767320 4-1-5 108.71571577 + + NUCLEAR CHARGE: 18 + NUMBER OF PRIMITIVE AOS: 162 + NUMBER OF SYMMETRY AOS: 148 + NUMBER OF CONTRACTIONS: 116 ( 116A ) + NUMBER OF CORE ORBITALS: 2 ( 2A ) + NUMBER OF VALENCE ORBITALS: 12 ( 12A ) + + + NUCLEAR REPULSION ENERGY 40.30852041 + + + Eigenvalues of metric + + 1 0.133E-02 0.180E-02 0.191E-02 0.235E-02 0.330E-02 0.460E-02 0.737E-02 0.100E-01 + + + Contracted 2-electron integrals neglected if value below 1.0D-16 + AO integral compression algorithm 1 Integral accuracy 1.0D-16 + + 196.346 MB (compressed) written to integral file ( 92.3%) + + Node minimum: 196.346 MB, node maximum: 196.346 MB + + + NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 23028291. BUFFER LENGTH: 32768 + NUMBER OF SEGMENTS: 2 SEGMENT LENGTH: 15997996 RECORD LENGTH: 524288 + + Memory used in sort: 16.56 MW + + SORT1 READ 26631627. AND WROTE 22813254. INTEGRALS IN 67 RECORDS. CPU TIME: 0.26 SEC, REAL TIME: 0.41 SEC + SORT2 READ 22813254. AND WROTE 23028291. INTEGRALS IN 749 RECORDS. CPU TIME: 0.25 SEC, REAL TIME: 0.34 SEC + + FILE SIZES: FILE 1: 176.0 MBYTE, FILE 4: 281.1 MBYTE, TOTAL: 457.0 MBYTE + + OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 + + + ********************************************************************************************************************************** + DATASETS * FILE NREC LENGTH (MB) RECORD NAMES + 1 19 176.16 500 610 700 900 950 970 1000 129 960 1100 + VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S + 1400 1410 1200 1210 1080 1600 1650 1300 1700 + T V H0 H01 AOSYM SMH MOLCAS ERIS OPER + + PROGRAMS * TOTAL INT + CPU TIMES * 1.79 1.72 + REAL TIME * 2.30 SEC + DISK USED * 654.04 MB + GA USED * 0.00 MB (max) 0.00 MB (current) + ********************************************************************************************************************************** + +1PROGRAM * RHF-SCF (CLOSED SHELL) Authors: W. Meyer, H.-J. Werner + + + NUMBER OF ELECTRONS: 9+ 9- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet + CONVERGENCE THRESHOLDS: 1.00E-10 (Density) 1.00E-13 (Energy) + MAX. NUMBER OF ITERATIONS: 200 + INTERPOLATION TYPE: DIIS + INTERPOLATION STEPS: 2 (START) 1 (STEP) + LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) + + + + Orbital guess generated from atomic densities. Full valence occupancy: 14 + + Molecular orbital dump at record 2100.2 + + ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS + 1 0.000D+00 0.000D+00 -115.05319956 164.435356 -0.48569 -0.90474 -0.00000 0 + 2 0.000D+00 0.474D-02 -115.08150052 161.988715 -0.29787 -0.50142 -0.00000 1 + 3 0.784D-02 0.254D-02 -115.08856819 163.157797 -0.38946 -0.59912 -0.00000 2 + 4 0.257D-02 0.497D-03 -115.08907513 163.002214 -0.38251 -0.59313 0.00000 3 + 5 0.686D-03 0.981D-04 -115.08910606 163.009324 -0.38611 -0.58841 0.00000 4 + 6 0.186D-03 0.186D-04 -115.08910742 163.007907 -0.38651 -0.58840 0.00000 5 + 7 0.479D-04 0.393D-05 -115.08910747 163.006994 -0.38670 -0.58819 0.00000 6 + 8 0.909D-05 0.119D-05 -115.08910748 163.007457 -0.38672 -0.58817 0.00000 7 + 9 0.233D-05 0.322D-06 -115.08910748 163.007352 -0.38673 -0.58816 0.00000 6 + 10 0.767D-06 0.596D-07 -115.08910748 163.007363 -0.38674 -0.58816 0.00000 6 + 11 0.158D-06 0.150D-07 -115.08910748 163.007367 -0.38674 -0.58816 0.00000 6 + 12 0.298D-07 0.631D-08 -115.08910748 163.007365 -0.38674 -0.58816 0.00000 7 + 13 0.111D-07 0.171D-08 -115.08910748 163.007365 -0.38674 -0.58816 0.00000 7 + 14 0.345D-08 0.352D-09 -115.08910748 163.007365 -0.38674 -0.58816 0.00000 7 + 15 0.847D-09 0.902D-10 -115.08910748 163.007365 -0.38674 -0.58816 0.00000 7 + 16 0.183D-09 0.224D-10 -115.08910748 163.007365 -0.38674 -0.58816 0.00000 7 + 17 0.514D-10 0.730D-11 -115.08910748 163.007365 -0.38674 -0.58816 0.00000 7 + 18 0.145D-10 0.157D-11 -115.08910748 163.007365 -0.38674 -0.58816 0.00000 7 + 19 0.304D-11 0.496D-12 -115.08910748 163.007365 -0.38674 -0.58816 0.00000 7 + 20 0.119D-11 0.121D-12 -115.08910748 163.007365 -0.38674 -0.58816 0.00000 7 + 21 0.283D-12 0.651D-13 -115.08910748 163.007365 -0.38674 -0.58816 0.00000 0 + + Final occupancy: 9 + + !RHF STATE 1.1 Energy -115.089107478785 + Nuclear energy 40.30852041 + One-electron energy -236.90131042 + Two-electron energy 81.50368254 + Virial quotient -1.00129071 + !RHF STATE 1.1 Dipole moment -0.38673722 -0.58815607 0.00000031 + Dipole moment /Debye -0.98292357 -1.49484571 0.00000079 + + Orbital energies: + + 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 + -20.552802 -11.269747 -1.354282 -0.923149 -0.687975 -0.617588 -0.590264 -0.501964 -0.449201 0.138416 + + 11.1 + 0.178497 + + + ********************************************************************************************************************************** + DATASETS * FILE NREC LENGTH (MB) RECORD NAMES + 1 19 176.16 500 610 700 900 950 970 1000 129 960 1100 + VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S + 1400 1410 1200 1210 1080 1600 1650 1300 1700 + T V H0 H01 AOSYM SMH MOLCAS ERIS OPER + + 2 3 0.63 700 1000 2100 + GEOM BASIS RHF + + PROGRAMS * TOTAL RHF INT + CPU TIMES * 5.48 3.69 1.72 + REAL TIME * 6.48 SEC + DISK USED * 654.04 MB + GA USED * 0.00 MB (max) 0.00 MB (current) + ********************************************************************************************************************************** + + +1PROGRAM * CCSD (Closed-shell coupled cluster) Authors: C. Hampel, H.-J. Werner, 1991, M. Deegan, P.J. Knowles, 1992 + + + Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-12 + + CCSD(T) terms to be evaluated (factor= 1.000) + + + Number of core orbitals: 2 ( 2 ) + Number of closed-shell orbitals: 7 ( 7 ) + Number of external orbitals: 107 ( 107 ) + + Molecular orbitals read from record 2100.2 Type=RHF/CANONICAL (state 1.1) + + Number of N-1 electron functions: 7 + Number of N-2 electron functions: 28 + Number of singly external CSFs: 749 + Number of doubly external CSFs: 280875 + Total number of CSFs: 281625 + + Length of J-op integral file: 0.00 MB + Length of K-op integral file: 0.96 MB + Length of 3-ext integral record: 0.00 MB + + Memory could be reduced to 12.77 Mwords without degradation in triples + + Integral transformation finished. Total CPU: 0.72 sec, npass= 1 Memory used: 7.23 MW + + Reference energy: -115.08910748 + + MP2 singlet pair energy: -0.28102857 + MP2 triplet pair energy: -0.14731150 + MP2 correlation energy: -0.42834007 + MP2 total energy: -115.51744755 + + SCS-MP2 correlation energy: -0.42889477 (PS= 1.200000 PT= 0.333333) + SCS-MP2 total energy: -115.51800225 + + ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME + 1 1.11803427 -0.44562430 -115.53473177 -0.01728423 -0.00693483 0.12D-02 0.18D-02 1 1 1.58 + 2 1.12591504 -0.44680929 -115.53591677 -0.00118499 -0.00944814 0.16D-04 0.22D-03 2 2 2.50 + 3 1.12850624 -0.44688586 -115.53599334 -0.00007657 -0.00178335 0.75D-05 0.10D-04 3 3 3.40 + 4 1.12914621 -0.44688727 -115.53599475 -0.00000141 -0.00033287 0.35D-06 0.84D-06 4 4 4.31 + 5 1.12925165 -0.44688910 -115.53599658 -0.00000183 -0.00003994 0.11D-06 0.65D-07 5 5 5.22 + 6 1.12927661 -0.44688694 -115.53599442 0.00000216 -0.00000746 0.18D-07 0.50D-08 6 6 6.14 + 7 1.12928019 -0.44688685 -115.53599433 0.00000009 -0.00000027 0.26D-08 0.89D-09 6 2 7.05 + 8 1.12928153 -0.44688680 -115.53599428 0.00000005 0.00000002 0.42D-09 0.11D-09 6 1 7.97 + 9 1.12928226 -0.44688674 -115.53599422 0.00000005 -0.00000003 0.28D-10 0.17D-10 6 3 8.88 + 10 1.12928234 -0.44688676 -115.53599424 -0.00000002 0.00000007 0.25D-11 0.19D-11 6 4 9.77 + 11 1.12928220 -0.44688677 -115.53599425 -0.00000001 0.00000011 0.23D-12 0.12D-12 6 6 10.67 + 12 1.12928219 -0.44688677 -115.53599425 -0.00000000 0.00000001 0.26D-13 0.11D-13 6 5 11.59 + 13 1.12928218 -0.44688677 -115.53599425 -0.00000000 -0.00000000 0.56D-14 0.17D-14 6 2 12.49 + 14 1.12928219 -0.44688677 -115.53599425 0.00000000 -0.00000000 0.43D-15 0.14D-15 6 1 13.40 + 15 1.12928219 -0.44688677 -115.53599425 -0.00000000 -0.00000000 0.62D-16 0.28D-16 6 3 14.31 + 16 1.12928219 -0.44688677 -115.53599425 0.00000000 0.00000000 0.18D-16 0.33D-17 6 4 15.22 + 17 1.12928219 -0.44688677 -115.53599425 -0.00000000 0.00000000 0.12D-17 0.72D-18 6 5 16.14 + 18 1.12928219 -0.44688677 -115.53599425 -0.00000000 0.00000000 0.92D-19 0.45D-19 6 6 17.05 + 19 1.12928219 -0.44688677 -115.53599425 0.00000000 -0.00000000 0.19D-19 0.97D-20 6 2 17.96 + 20 1.12928219 -0.44688677 -115.53599425 0.00000000 -0.00000000 0.13D-20 0.73D-21 6 1 18.87 + + Norm of t1 vector: 0.04468692 S-energy: -0.00000000 T1 diagnostic: 0.00844503 + D1 diagnostic: 0.01720114 + + + Total CPU time for triples: 9.28 sec + + + RESULTS + ======= + + Reference energy -115.089107478785 + CCSD singlet pair energy -0.313133798290 + CCSD triplet pair energy -0.133752972140 + CCSD correlation energy -0.446886770430 + + Triples (T) contribution -0.014790653588 + Total correlation energy -0.461677424018 + + CCSD total energy -115.535994249215 + CCSD[T] energy -115.551251061598 + CCSD-T energy -115.550519322331 + !CCSD(T) total energy -115.550784902803 + + Timing summary (sec): + + STEP CPU(USER) SYS CPU(TOT) WALL + Transformation 0.74 0.07 0.81 0.81 + CCSD iterations 18.13 0.78 18.91 18.96 + Triples 9.28 0.14 9.42 9.42 + + Program statistics: + + Available memory in ccsd: 999999704 + Min. memory needed in ccsd: 915605 + Max. memory used in ccsd: 1141922 + Max. memory used in cckext: 874802 (20 integral passes) + + + + ********************************************************************************************************************************** + DATASETS * FILE NREC LENGTH (MB) RECORD NAMES + 1 20 215.56 500 610 700 900 950 970 1000 129 960 1100 + VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S + 1400 1410 1200 1210 1080 1600 1650 1300 1700 1380 + T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP + + 2 3 0.63 700 1000 2100 + GEOM BASIS RHF + + PROGRAMS * TOTAL CCSD(T) RHF INT + CPU TIMES * 33.65 28.15 3.69 1.72 + REAL TIME * 35.71 SEC + DISK USED * 654.04 MB + GA USED * 0.00 MB (max) 0.00 MB (current) + ********************************************************************************************************************************** + + CCSD(T) RHF-SCF + -115.55078490 -115.08910748 + ********************************************************************************************************************************** + Variable memory released diff --git a/examples/2_Methanol/molpro/CMA1/init_nosow/Disps/13/input.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/Disps/13/input.dat new file mode 100644 index 00000000..5d1b399f --- /dev/null +++ b/examples/2_Methanol/molpro/CMA1/init_nosow/Disps/13/input.dat @@ -0,0 +1,20 @@ +*** Optimization of min3 +memory,1000,m +gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 +geomtyp=xyz + + bohr + geometry = { + 6 + arbitrary comment + C -1.3771522829 -0.0240752274 -0.0000031995 + O 1.3045108207 0.1209803799 -0.0000005657 + H -2.0759793948 1.9111655072 -0.0000772130 + H -2.1074991461 -0.9804676822 1.6826200108 + H -2.1074819221 -0.9806021763 -1.6825432421 + H 1.9398777652 -1.5771329213 -0.0000042004 +} + +basis=cc-pvtz +{rhf;maxit,200} +{ccsd(t);maxit,200} diff --git a/examples/2_Methanol/molpro/CMA1/init_nosow/Disps/13/output.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/Disps/13/output.dat new file mode 100644 index 00000000..a9ce930a --- /dev/null +++ b/examples/2_Methanol/molpro/CMA1/init_nosow/Disps/13/output.dat @@ -0,0 +1,378 @@ + + Primary working directories : /tmp/601556.13.debug.q + Secondary working directories : /tmp/601556.13.debug.q + Wavefunction directory : /home/vulcan/mel64643/wfu/ + Main file repository : /tmp/601556.13.debug.q/ + + ARCHNAME : Linux/x86_64 + FC : /opt/intel/compilers_and_libraries_2016.1.150/linux/bin/intel64/ifort + FCVERSION : 16.0.1 + BLASLIB : -mkl + id : ccgc + + Nodes nprocs + n045 1 + ga_uses_ma=false, calling ma_init with nominal heap. + GA-space will be limited to 8.0 MW (determined by -G option) + + Using customized tuning parameters: mindgm=10; mindgv=16; mindgc=4; mindgr=1; noblas=0; mincuda=1000; minvec=7 + default implementation of scratch files=df + + ***,Optimization of min3 + memory,1000,m + gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 + geomtyp=xyz + + bohr + geometry = { + 6 + arbitrary comment + C -1.3771522829 -0.0240752274 -0.0000031995 + O 1.3045108207 0.1209803799 -0.0000005657 + H -2.0759793948 1.9111655072 -0.0000772130 + H -2.1074991461 -0.9804676822 1.6826200108 + H -2.1074819221 -0.9806021763 -1.6825432421 + H 1.9398777652 -1.5771329213 -0.0000042004 + } + + basis=cc-pvtz + {rhf;maxit,200} + {ccsd(t);maxit,200} + + Variables initialized (661), CPU time= 0.01 sec + Commands initialized (458), CPU time= 0.00 sec, 486 directives. + Default parameters read. Elapsed time= 0.06 sec + + Checking input... + Passed +1 + + + *** PROGRAM SYSTEM MOLPRO *** + Copyright, University College Cardiff Consultants Limited, 2008 + + Version 2010.1 linked May 16 2016 07:17:05 + + + ********************************************************************************************************************************** + LABEL * Optimization of min3 + Linux-4.4.3/n045(x86_64) 64 bit mpp version DATE: 06-Nov-21 TIME: 15:41:16 + ********************************************************************************************************************************** + + SHA1: 9e8077add272b0f3cad6f7df79ec5211205f459d + ********************************************************************************************************************************** + + THRESHOLDS: + + ZERO = 1.00D-12 ONEINT = 1.00D-16 TWOINT = 1.00D-16 PREFAC = 1.00D-14 LOCALI = 1.00D-09 EORDER = 1.00D-04 + ENERGY = 1.00D-12 ETEST = 0.00D+00 EDENS = 0.00D+00 THRDEDEF= 1.00D-06 GRADIENT= 1.00D-02 STEP = 1.00D-03 + ORBITAL = 1.00D-10 CIVEC = 1.00D-05 COEFF = 1.00D-04 PRINTCI = 5.00D-02 PUNCHCI = 9.90D+01 OPTGRAD = 1.00D-06 + OPTENERG= 1.00D-06 OPTSTEP = 3.00D-04 THRGRAD = 1.00D-10 COMPRESS= 1.00D-13 VARMIN = 1.00D-07 VARMAX = 1.00D-03 + THRDOUB = 0.00D+00 THRDIV = 1.00D-05 THRRED = 1.00D-07 THRPSP = 1.00D+00 THRDC = 1.00D-10 THRCS = 1.00D-10 + THRNRM = 1.00D-08 THREQ = 0.00D+00 THRDE = 1.00D+00 THRREF = 1.00D-05 SPARFAC = 1.00D+00 THRDLP = 1.00D-07 + THRDIA = 1.00D-10 THRDLS = 1.00D-07 THRGPS = 0.00D+00 THRKEX = 0.00D+00 THRDIS = 2.00D-01 THRVAR = 1.00D-10 + THRLOC = 1.00D-06 THRGAP = 1.00D-06 THRLOCT = -1.00D+00 THRGAPT = -1.00D+00 THRORB = 1.00D-06 THRMLTP = 0.00D+00 + THRCPQCI= 1.00D-10 KEXTA = 0.00D+00 THRCOARS= 0.00D+00 SYMTOL = 1.00D-06 GRADTOL = 1.00D-06 THROVL = 1.00D-08 + THRORTH = 1.00D-08 GRID = 1.00D-06 GRIDMAX = 1.00D-03 DTMAX = 0.00D+00 + + SETTING GEOMTYP = XYZ + ZUNIT=BOHR + + + Variable memory set to 1000000000 words, buffer space 230000 words + + SETTING BASIS = CC-PVTZ + + + Recomputing integrals since basis changed + + + Using spherical harmonics + + Library entry C S cc-pVTZ selected for orbital group 1 + Library entry C P cc-pVTZ selected for orbital group 1 + Library entry C D cc-pVTZ selected for orbital group 1 + Library entry C F cc-pVTZ selected for orbital group 1 + Library entry O S cc-pVTZ selected for orbital group 2 + Library entry O P cc-pVTZ selected for orbital group 2 + Library entry O D cc-pVTZ selected for orbital group 2 + Library entry O F cc-pVTZ selected for orbital group 2 + Library entry H S cc-pVTZ selected for orbital group 3 + Library entry H P cc-pVTZ selected for orbital group 3 + Library entry H D cc-pVTZ selected for orbital group 3 + +1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 + + Geometry written to block 1 of record 700 + + + Point group C1 + + + + ATOMIC COORDINATES + + NR ATOM CHARGE X Y Z + + 1 C 6.00 -1.377152283 -0.024075227 -0.000003200 + 2 O 8.00 1.304510821 0.120980380 -0.000000566 + 3 H 1.00 -2.075979395 1.911165507 -0.000077213 + 4 H 1.00 -2.107499146 -0.980467682 1.682620011 + 5 H 1.00 -2.107481922 -0.980602176 -1.682543242 + 6 H 1.00 1.939877765 -1.577132921 -0.000004200 + + Bond lengths in Bohr (Angstrom) + + 1-2 2.685583387 1-3 2.057550981 1-4 2.068650269 1-5 2.068638727 2-6 1.813085750 + ( 1.421149521) ( 1.088809085) ( 1.094682576) ( 1.094676468) ( 0.959443657) + + Bond angles + + 1-2-6 107.41765816 2-1-3 106.75875075 2-1-4 112.17953923 2-1-5 112.17947113 + + 3-1-4 108.35849721 3-1-5 108.35893302 4-1-5 108.85380295 + + NUCLEAR CHARGE: 18 + NUMBER OF PRIMITIVE AOS: 162 + NUMBER OF SYMMETRY AOS: 148 + NUMBER OF CONTRACTIONS: 116 ( 116A ) + NUMBER OF CORE ORBITALS: 2 ( 2A ) + NUMBER OF VALENCE ORBITALS: 12 ( 12A ) + + + NUCLEAR REPULSION ENERGY 40.30698240 + + + Eigenvalues of metric + + 1 0.133E-02 0.180E-02 0.191E-02 0.235E-02 0.330E-02 0.461E-02 0.738E-02 0.100E-01 + + + Contracted 2-electron integrals neglected if value below 1.0D-16 + AO integral compression algorithm 1 Integral accuracy 1.0D-16 + + 196.608 MB (compressed) written to integral file ( 92.2%) + + Node minimum: 196.608 MB, node maximum: 196.608 MB + + + NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 23028291. BUFFER LENGTH: 32768 + NUMBER OF SEGMENTS: 2 SEGMENT LENGTH: 15997996 RECORD LENGTH: 524288 + + Memory used in sort: 16.56 MW + + SORT1 READ 26631627. AND WROTE 22813231. INTEGRALS IN 67 RECORDS. CPU TIME: 0.25 SEC, REAL TIME: 0.41 SEC + SORT2 READ 22813231. AND WROTE 23028291. INTEGRALS IN 750 RECORDS. CPU TIME: 0.22 SEC, REAL TIME: 0.34 SEC + + FILE SIZES: FILE 1: 176.0 MBYTE, FILE 4: 281.1 MBYTE, TOTAL: 457.0 MBYTE + + OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 + + + ********************************************************************************************************************************** + DATASETS * FILE NREC LENGTH (MB) RECORD NAMES + 1 19 176.15 500 610 700 900 950 970 1000 129 960 1100 + VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S + 1400 1410 1200 1210 1080 1600 1650 1300 1700 + T V H0 H01 AOSYM SMH MOLCAS ERIS OPER + + PROGRAMS * TOTAL INT + CPU TIMES * 1.74 1.68 + REAL TIME * 2.30 SEC + DISK USED * 654.30 MB + GA USED * 0.00 MB (max) 0.00 MB (current) + ********************************************************************************************************************************** + +1PROGRAM * RHF-SCF (CLOSED SHELL) Authors: W. Meyer, H.-J. Werner + + + NUMBER OF ELECTRONS: 9+ 9- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet + CONVERGENCE THRESHOLDS: 1.00E-10 (Density) 1.00E-13 (Energy) + MAX. NUMBER OF ITERATIONS: 200 + INTERPOLATION TYPE: DIIS + INTERPOLATION STEPS: 2 (START) 1 (STEP) + LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) + + + + Orbital guess generated from atomic densities. Full valence occupancy: 14 + + Molecular orbital dump at record 2100.2 + + ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS + 1 0.000D+00 0.000D+00 -115.05314985 164.440071 -0.48632 -0.90523 -0.00000 0 + 2 0.000D+00 0.474D-02 -115.08147960 161.988321 -0.29835 -0.50134 -0.00000 1 + 3 0.785D-02 0.255D-02 -115.08857938 163.159530 -0.39026 -0.59918 -0.00000 2 + 4 0.257D-02 0.497D-03 -115.08908615 163.004284 -0.38341 -0.59320 -0.00001 3 + 5 0.686D-03 0.981D-04 -115.08911707 163.011384 -0.38705 -0.58847 -0.00001 4 + 6 0.186D-03 0.186D-04 -115.08911843 163.009960 -0.38746 -0.58847 -0.00001 5 + 7 0.479D-04 0.394D-05 -115.08911848 163.009050 -0.38765 -0.58826 -0.00001 6 + 8 0.911D-05 0.119D-05 -115.08911849 163.009514 -0.38768 -0.58823 -0.00001 7 + 9 0.233D-05 0.323D-06 -115.08911849 163.009409 -0.38769 -0.58822 -0.00001 6 + 10 0.768D-06 0.597D-07 -115.08911849 163.009420 -0.38769 -0.58822 -0.00001 6 + 11 0.159D-06 0.150D-07 -115.08911849 163.009423 -0.38770 -0.58822 -0.00001 6 + 12 0.299D-07 0.632D-08 -115.08911849 163.009421 -0.38770 -0.58822 -0.00001 7 + 13 0.111D-07 0.172D-08 -115.08911849 163.009422 -0.38770 -0.58822 -0.00001 7 + 14 0.349D-08 0.353D-09 -115.08911849 163.009422 -0.38770 -0.58822 -0.00001 7 + 15 0.850D-09 0.906D-10 -115.08911849 163.009422 -0.38770 -0.58822 -0.00001 7 + 16 0.184D-09 0.226D-10 -115.08911849 163.009422 -0.38770 -0.58822 -0.00001 7 + 17 0.520D-10 0.733D-11 -115.08911849 163.009422 -0.38770 -0.58822 -0.00001 7 + 18 0.147D-10 0.209D-11 -115.08911849 163.009422 -0.38770 -0.58822 -0.00001 0 + + Final occupancy: 9 + + !RHF STATE 1.1 Energy -115.089118487101 + Nuclear energy 40.30698240 + One-electron energy -236.90081168 + Two-electron energy 81.50471080 + Virial quotient -1.00128561 + !RHF STATE 1.1 Dipole moment -0.38769536 -0.58822088 -0.00000532 + Dipole moment /Debye -0.98535876 -1.49501044 -0.00001353 + + Orbital energies: + + 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 + -20.552439 -11.269761 -1.353923 -0.923003 -0.687773 -0.617729 -0.589829 -0.502148 -0.449090 0.138401 + + 11.1 + 0.178725 + + + ********************************************************************************************************************************** + DATASETS * FILE NREC LENGTH (MB) RECORD NAMES + 1 19 176.15 500 610 700 900 950 970 1000 129 960 1100 + VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S + 1400 1410 1200 1210 1080 1600 1650 1300 1700 + T V H0 H01 AOSYM SMH MOLCAS ERIS OPER + + 2 3 0.63 700 1000 2100 + GEOM BASIS RHF + + PROGRAMS * TOTAL RHF INT + CPU TIMES * 4.94 3.19 1.68 + REAL TIME * 5.87 SEC + DISK USED * 654.30 MB + GA USED * 0.00 MB (max) 0.00 MB (current) + ********************************************************************************************************************************** + + +1PROGRAM * CCSD (Closed-shell coupled cluster) Authors: C. Hampel, H.-J. Werner, 1991, M. Deegan, P.J. Knowles, 1992 + + + Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-12 + + CCSD(T) terms to be evaluated (factor= 1.000) + + + Number of core orbitals: 2 ( 2 ) + Number of closed-shell orbitals: 7 ( 7 ) + Number of external orbitals: 107 ( 107 ) + + Molecular orbitals read from record 2100.2 Type=RHF/CANONICAL (state 1.1) + + Number of N-1 electron functions: 7 + Number of N-2 electron functions: 28 + Number of singly external CSFs: 749 + Number of doubly external CSFs: 280875 + Total number of CSFs: 281625 + + Length of J-op integral file: 0.00 MB + Length of K-op integral file: 0.96 MB + Length of 3-ext integral record: 0.00 MB + + Memory could be reduced to 12.77 Mwords without degradation in triples + + Integral transformation finished. Total CPU: 0.73 sec, npass= 1 Memory used: 7.23 MW + + Reference energy: -115.08911849 + + MP2 singlet pair energy: -0.28103220 + MP2 triplet pair energy: -0.14729661 + MP2 correlation energy: -0.42832881 + MP2 total energy: -115.51744730 + + SCS-MP2 correlation energy: -0.42888987 (PS= 1.200000 PT= 0.333333) + SCS-MP2 total energy: -115.51800836 + + ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME + 1 1.11802952 -0.44561403 -115.53473252 -0.01728521 -0.00693333 0.12D-02 0.18D-02 1 1 1.59 + 2 1.12591181 -0.44679916 -115.53591765 -0.00118513 -0.00945014 0.16D-04 0.22D-03 2 2 2.48 + 3 1.12850361 -0.44687576 -115.53599425 -0.00007660 -0.00178396 0.75D-05 0.10D-04 3 3 3.39 + 4 1.12914378 -0.44687721 -115.53599569 -0.00000144 -0.00033295 0.35D-06 0.84D-06 4 4 4.30 + 5 1.12924926 -0.44687904 -115.53599753 -0.00000183 -0.00003994 0.11D-06 0.65D-07 5 5 5.20 + 6 1.12927427 -0.44687687 -115.53599536 0.00000217 -0.00000746 0.18D-07 0.50D-08 6 6 6.10 + 7 1.12927786 -0.44687678 -115.53599527 0.00000009 -0.00000027 0.26D-08 0.90D-09 6 2 7.01 + 8 1.12927921 -0.44687673 -115.53599522 0.00000005 0.00000002 0.43D-09 0.11D-09 6 1 7.91 + 9 1.12927995 -0.44687668 -115.53599516 0.00000005 -0.00000003 0.28D-10 0.17D-10 6 3 8.82 + 10 1.12928003 -0.44687669 -115.53599518 -0.00000002 0.00000007 0.25D-11 0.19D-11 6 4 9.72 + 11 1.12927989 -0.44687670 -115.53599519 -0.00000001 0.00000011 0.23D-12 0.12D-12 6 6 10.61 + 12 1.12927988 -0.44687670 -115.53599519 -0.00000000 0.00000001 0.27D-13 0.11D-13 6 5 11.51 + 13 1.12927988 -0.44687670 -115.53599519 -0.00000000 -0.00000000 0.56D-14 0.17D-14 6 2 12.43 + 14 1.12927988 -0.44687670 -115.53599519 0.00000000 -0.00000000 0.43D-15 0.14D-15 6 1 13.33 + 15 1.12927988 -0.44687670 -115.53599519 -0.00000000 -0.00000000 0.63D-16 0.28D-16 6 3 14.24 + 16 1.12927988 -0.44687670 -115.53599519 0.00000000 0.00000000 0.18D-16 0.34D-17 6 4 15.15 + 17 1.12927988 -0.44687670 -115.53599519 -0.00000000 0.00000000 0.12D-17 0.73D-18 6 5 16.06 + 18 1.12927988 -0.44687670 -115.53599519 -0.00000000 0.00000000 0.94D-19 0.46D-19 6 6 16.97 + 19 1.12927988 -0.44687670 -115.53599519 0.00000000 -0.00000000 0.19D-19 0.99D-20 6 2 17.87 + 20 1.12927988 -0.44687670 -115.53599519 0.00000000 -0.00000000 0.13D-20 0.75D-21 6 1 18.77 + + Norm of t1 vector: 0.04468406 S-energy: -0.00000000 T1 diagnostic: 0.00844449 + D1 diagnostic: 0.01725152 + + + Total CPU time for triples: 9.32 sec + + + RESULTS + ======= + + Reference energy -115.089118487100 + CCSD singlet pair energy -0.313141307992 + CCSD triplet pair energy -0.133735394973 + CCSD correlation energy -0.446876702965 + + Triples (T) contribution -0.014789718287 + Total correlation energy -0.461666421251 + + CCSD total energy -115.535995190065 + CCSD[T] energy -115.551251105201 + CCSD-T energy -115.550519172668 + !CCSD(T) total energy -115.550784908352 + + Timing summary (sec): + + STEP CPU(USER) SYS CPU(TOT) WALL + Transformation 0.75 0.07 0.82 0.81 + CCSD iterations 18.02 0.76 18.78 18.85 + Triples 9.32 0.13 9.45 9.46 + + Program statistics: + + Available memory in ccsd: 999999704 + Min. memory needed in ccsd: 915605 + Max. memory used in ccsd: 1141922 + Max. memory used in cckext: 874802 (20 integral passes) + + + + ********************************************************************************************************************************** + DATASETS * FILE NREC LENGTH (MB) RECORD NAMES + 1 20 215.55 500 610 700 900 950 970 1000 129 960 1100 + VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S + 1400 1410 1200 1210 1080 1600 1650 1300 1700 1380 + T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP + + 2 3 0.63 700 1000 2100 + GEOM BASIS RHF + + PROGRAMS * TOTAL CCSD(T) RHF INT + CPU TIMES * 33.04 28.10 3.19 1.68 + REAL TIME * 35.03 SEC + DISK USED * 654.30 MB + GA USED * 0.00 MB (max) 0.00 MB (current) + ********************************************************************************************************************************** + + CCSD(T) RHF-SCF + -115.55078491 -115.08911849 + ********************************************************************************************************************************** + Variable memory released diff --git a/examples/2_Methanol/molpro/CMA1/init_nosow/Disps/14/input.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/Disps/14/input.dat new file mode 100644 index 00000000..1119e5a5 --- /dev/null +++ b/examples/2_Methanol/molpro/CMA1/init_nosow/Disps/14/input.dat @@ -0,0 +1,20 @@ +*** Optimization of min3 +memory,1000,m +gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 +geomtyp=xyz + + bohr + geometry = { + 6 + arbitrary comment + C -1.3750701836 -0.0242765600 -0.0015402949 + O 1.3060129847 0.1206988373 -0.0010643996 + H -2.0778787653 1.9096018845 0.0044129730 + H -2.1113956015 -0.9760394222 1.6814629091 + H -2.1065656333 -0.9826226166 -1.6824178251 + H 1.9411730390 -1.5774942431 -0.0008617725 +} + +basis=cc-pvtz +{rhf;maxit,200} +{ccsd(t);maxit,200} diff --git a/examples/2_Methanol/molpro/CMA1/init_nosow/Disps/14/output.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/Disps/14/output.dat new file mode 100644 index 00000000..78fc7e86 --- /dev/null +++ b/examples/2_Methanol/molpro/CMA1/init_nosow/Disps/14/output.dat @@ -0,0 +1,387 @@ + + Primary working directories : /tmp/601556.14.gen6.q + Secondary working directories : /tmp/601556.14.gen6.q + Wavefunction directory : /home/vulcan/mel64643/wfu/ + Main file repository : /tmp/601556.14.gen6.q/ + + ARCHNAME : Linux/x86_64 + FC : /opt/intel/compilers_and_libraries_2016.1.150/linux/bin/intel64/ifort + FCVERSION : 16.0.1 + BLASLIB : -mkl + id : ccgc + + Nodes nprocs + n091 1 + ga_uses_ma=false, calling ma_init with nominal heap. + GA-space will be limited to 8.0 MW (determined by -G option) + + Using customized tuning parameters: mindgm=10; mindgv=16; mindgc=4; mindgr=1; noblas=0; mincuda=1000; minvec=7 + default implementation of scratch files=df + + ***,Optimization of min3 + memory,1000,m + gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 + geomtyp=xyz + + bohr + geometry = { + 6 + arbitrary comment + C -1.3750701836 -0.0242765600 -0.0015402949 + O 1.3060129847 0.1206988373 -0.0010643996 + H -2.0778787653 1.9096018845 0.0044129730 + H -2.1113956015 -0.9760394222 1.6814629091 + H -2.1065656333 -0.9826226166 -1.6824178251 + H 1.9411730390 -1.5774942431 -0.0008617725 + } + + basis=cc-pvtz + {rhf;maxit,200} + {ccsd(t);maxit,200} + + Variables initialized (661), CPU time= 0.01 sec + Commands initialized (458), CPU time= 0.00 sec, 486 directives. + Default parameters read. Elapsed time= 0.04 sec + + Checking input... + Passed +1 + + + *** PROGRAM SYSTEM MOLPRO *** + Copyright, University College Cardiff Consultants Limited, 2008 + + Version 2010.1 linked May 16 2016 07:17:05 + + + ********************************************************************************************************************************** + LABEL * Optimization of min3 + Linux-4.4.3/n091(x86_64) 64 bit mpp version DATE: 06-Nov-21 TIME: 15:41:15 + ********************************************************************************************************************************** + + SHA1: 9e8077add272b0f3cad6f7df79ec5211205f459d + ********************************************************************************************************************************** + + THRESHOLDS: + + ZERO = 1.00D-12 ONEINT = 1.00D-16 TWOINT = 1.00D-16 PREFAC = 1.00D-14 LOCALI = 1.00D-09 EORDER = 1.00D-04 + ENERGY = 1.00D-12 ETEST = 0.00D+00 EDENS = 0.00D+00 THRDEDEF= 1.00D-06 GRADIENT= 1.00D-02 STEP = 1.00D-03 + ORBITAL = 1.00D-10 CIVEC = 1.00D-05 COEFF = 1.00D-04 PRINTCI = 5.00D-02 PUNCHCI = 9.90D+01 OPTGRAD = 1.00D-06 + OPTENERG= 1.00D-06 OPTSTEP = 3.00D-04 THRGRAD = 1.00D-10 COMPRESS= 1.00D-13 VARMIN = 1.00D-07 VARMAX = 1.00D-03 + THRDOUB = 0.00D+00 THRDIV = 1.00D-05 THRRED = 1.00D-07 THRPSP = 1.00D+00 THRDC = 1.00D-10 THRCS = 1.00D-10 + THRNRM = 1.00D-08 THREQ = 0.00D+00 THRDE = 1.00D+00 THRREF = 1.00D-05 SPARFAC = 1.00D+00 THRDLP = 1.00D-07 + THRDIA = 1.00D-10 THRDLS = 1.00D-07 THRGPS = 0.00D+00 THRKEX = 0.00D+00 THRDIS = 2.00D-01 THRVAR = 1.00D-10 + THRLOC = 1.00D-06 THRGAP = 1.00D-06 THRLOCT = -1.00D+00 THRGAPT = -1.00D+00 THRORB = 1.00D-06 THRMLTP = 0.00D+00 + THRCPQCI= 1.00D-10 KEXTA = 0.00D+00 THRCOARS= 0.00D+00 SYMTOL = 1.00D-06 GRADTOL = 1.00D-06 THROVL = 1.00D-08 + THRORTH = 1.00D-08 GRID = 1.00D-06 GRIDMAX = 1.00D-03 DTMAX = 0.00D+00 + + SETTING GEOMTYP = XYZ + ZUNIT=BOHR + + + Variable memory set to 1000000000 words, buffer space 230000 words + + SETTING BASIS = CC-PVTZ + + + Recomputing integrals since basis changed + + + Using spherical harmonics + + Library entry C S cc-pVTZ selected for orbital group 1 + Library entry C P cc-pVTZ selected for orbital group 1 + Library entry C D cc-pVTZ selected for orbital group 1 + Library entry C F cc-pVTZ selected for orbital group 1 + Library entry O S cc-pVTZ selected for orbital group 2 + Library entry O P cc-pVTZ selected for orbital group 2 + Library entry O D cc-pVTZ selected for orbital group 2 + Library entry O F cc-pVTZ selected for orbital group 2 + Library entry H S cc-pVTZ selected for orbital group 3 + Library entry H P cc-pVTZ selected for orbital group 3 + Library entry H D cc-pVTZ selected for orbital group 3 + +1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 + + Geometry written to block 1 of record 700 + + + Point group C1 + + + + ATOMIC COORDINATES + + NR ATOM CHARGE X Y Z + + 1 C 6.00 -1.375070184 -0.024276560 -0.001540295 + 2 O 8.00 1.306012985 0.120698837 -0.001064400 + 3 H 1.00 -2.077878765 1.909601885 0.004412973 + 4 H 1.00 -2.111395601 -0.976039422 1.681462909 + 5 H 1.00 -2.106565633 -0.982622617 -1.682417825 + 6 H 1.00 1.941173039 -1.577494243 -0.000861772 + + Bond lengths in Bohr (Angstrom) + + 1-2 2.685000009 1-3 2.057634851 1-4 2.068943559 1-5 2.068541039 2-6 1.813087994 + ( 1.420840811) ( 1.088853468) ( 1.094837778) ( 1.094624774) ( 0.959444844) + + Bond angles + + 1-2-6 107.41169277 2-1-3 106.87684754 2-1-4 112.33800722 2-1-5 112.22670519 + + 3-1-4 107.96537293 3-1-5 108.48134503 4-1-5 108.78566900 + + NUCLEAR CHARGE: 18 + NUMBER OF PRIMITIVE AOS: 162 + NUMBER OF SYMMETRY AOS: 148 + NUMBER OF CONTRACTIONS: 116 ( 116A ) + NUMBER OF CORE ORBITALS: 2 ( 2A ) + NUMBER OF VALENCE ORBITALS: 12 ( 12A ) + + + NUCLEAR REPULSION ENERGY 40.30779194 + + + Eigenvalues of metric + + 1 0.133E-02 0.180E-02 0.191E-02 0.235E-02 0.330E-02 0.461E-02 0.738E-02 0.100E-01 + + + Contracted 2-electron integrals neglected if value below 1.0D-16 + AO integral compression algorithm 1 Integral accuracy 1.0D-16 + + 207.618 MB (compressed) written to integral file ( 97.3%) + + Node minimum: 207.618 MB, node maximum: 207.618 MB + + + NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 23028291. BUFFER LENGTH: 32768 + NUMBER OF SEGMENTS: 2 SEGMENT LENGTH: 15997996 RECORD LENGTH: 524288 + + Memory used in sort: 16.56 MW + + SORT1 READ 26631627. AND WROTE 22815980. INTEGRALS IN 67 RECORDS. CPU TIME: 0.21 SEC, REAL TIME: 0.35 SEC + SORT2 READ 22815980. AND WROTE 23028291. INTEGRALS IN 792 RECORDS. CPU TIME: 0.17 SEC, REAL TIME: 0.28 SEC + + FILE SIZES: FILE 1: 185.1 MBYTE, FILE 4: 281.1 MBYTE, TOTAL: 466.1 MBYTE + + OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 + + + ********************************************************************************************************************************** + DATASETS * FILE NREC LENGTH (MB) RECORD NAMES + 1 19 185.22 500 610 700 900 950 970 1000 129 960 1100 + VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S + 1400 1410 1200 1210 1080 1600 1650 1300 1700 + T V H0 H01 AOSYM SMH MOLCAS ERIS OPER + + PROGRAMS * TOTAL INT + CPU TIMES * 1.32 1.28 + REAL TIME * 1.85 SEC + DISK USED * 674.37 MB + GA USED * 0.00 MB (max) 0.00 MB (current) + ********************************************************************************************************************************** + +1PROGRAM * RHF-SCF (CLOSED SHELL) Authors: W. Meyer, H.-J. Werner + + + NUMBER OF ELECTRONS: 9+ 9- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet + CONVERGENCE THRESHOLDS: 1.00E-10 (Density) 1.00E-13 (Energy) + MAX. NUMBER OF ITERATIONS: 200 + INTERPOLATION TYPE: DIIS + INTERPOLATION STEPS: 2 (START) 1 (STEP) + LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) + + + + Orbital guess generated from atomic densities. Full valence occupancy: 14 + + Molecular orbital dump at record 2100.2 + + ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS + 1 0.000D+00 0.000D+00 -115.05317340 164.437798 -0.48600 -0.90498 0.00116 0 + 2 0.000D+00 0.474D-02 -115.08148882 161.988590 -0.29811 -0.50138 0.00047 1 + 3 0.784D-02 0.254D-02 -115.08857253 163.158739 -0.38986 -0.59915 0.00051 2 + 4 0.257D-02 0.497D-03 -115.08907938 163.003325 -0.38296 -0.59316 0.00046 3 + 5 0.686D-03 0.981D-04 -115.08911031 163.010429 -0.38658 -0.58844 0.00043 4 + 6 0.186D-03 0.186D-04 -115.08911167 163.009009 -0.38698 -0.58844 0.00043 5 + 7 0.479D-04 0.393D-05 -115.08911173 163.008097 -0.38717 -0.58823 0.00043 6 + 8 0.910D-05 0.119D-05 -115.08911173 163.008561 -0.38720 -0.58820 0.00043 7 + 9 0.233D-05 0.323D-06 -115.08911173 163.008456 -0.38721 -0.58819 0.00043 6 + 10 0.767D-06 0.597D-07 -115.08911173 163.008467 -0.38721 -0.58819 0.00043 6 + 11 0.158D-06 0.150D-07 -115.08911173 163.008470 -0.38721 -0.58819 0.00043 6 + 12 0.298D-07 0.632D-08 -115.08911173 163.008468 -0.38721 -0.58819 0.00043 7 + 13 0.111D-07 0.171D-08 -115.08911173 163.008469 -0.38721 -0.58819 0.00043 7 + 14 0.347D-08 0.353D-09 -115.08911173 163.008469 -0.38721 -0.58819 0.00043 7 + 15 0.848D-09 0.904D-10 -115.08911173 163.008469 -0.38721 -0.58819 0.00043 7 + 16 0.184D-09 0.225D-10 -115.08911173 163.008469 -0.38721 -0.58819 0.00043 7 + 17 0.517D-10 0.731D-11 -115.08911173 163.008469 -0.38721 -0.58819 0.00043 7 + 18 0.146D-10 0.157D-11 -115.08911173 163.008469 -0.38721 -0.58819 0.00043 7 + 19 0.304D-11 0.498D-12 -115.08911173 163.008469 -0.38721 -0.58819 0.00043 7 + 20 0.117D-11 0.124D-12 -115.08911173 163.008469 -0.38721 -0.58819 0.00043 7 + 21 0.288D-12 0.484D-13 -115.08911173 163.008469 -0.38721 -0.58819 0.00043 7 + 22 0.135D-12 0.298D-13 -115.08911173 163.008469 -0.38721 -0.58819 0.00043 8 + 23 0.984D-13 0.285D-13 -115.08911173 163.008469 -0.38721 -0.58819 0.00043 8 + 24 0.582D-13 0.210D-13 -115.08911173 163.008469 -0.38721 -0.58819 0.00043 9 + 25 0.455D-13 0.244D-13 -115.08911173 163.008469 -0.38721 -0.58819 0.00043 9 + 26 0.256D-13 0.196D-13 -115.08911173 163.008469 -0.38721 -0.58819 0.00043 9 + 27 0.146D-13 0.210D-13 -115.08911173 163.008469 -0.38721 -0.58819 0.00043 0 + + Final occupancy: 9 + + !RHF STATE 1.1 Energy -115.089111729941 + Nuclear energy 40.30779194 + One-electron energy -236.90113795 + Two-electron energy 81.50423427 + Virial quotient -1.00128814 + !RHF STATE 1.1 Dipole moment -0.38721204 -0.58818735 0.00042600 + Dipole moment /Debye -0.98413039 -1.49492521 0.00108271 + + Orbital energies: + + 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 + -20.552620 -11.269754 -1.354103 -0.923076 -0.687873 -0.617667 -0.590041 -0.502055 -0.449144 0.138409 + + 11.1 + 0.178611 + + + ********************************************************************************************************************************** + DATASETS * FILE NREC LENGTH (MB) RECORD NAMES + 1 19 185.22 500 610 700 900 950 970 1000 129 960 1100 + VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S + 1400 1410 1200 1210 1080 1600 1650 1300 1700 + T V H0 H01 AOSYM SMH MOLCAS ERIS OPER + + 2 3 0.63 700 1000 2100 + GEOM BASIS RHF + + PROGRAMS * TOTAL RHF INT + CPU TIMES * 4.80 3.48 1.28 + REAL TIME * 5.83 SEC + DISK USED * 674.37 MB + GA USED * 0.00 MB (max) 0.00 MB (current) + ********************************************************************************************************************************** + + +1PROGRAM * CCSD (Closed-shell coupled cluster) Authors: C. Hampel, H.-J. Werner, 1991, M. Deegan, P.J. Knowles, 1992 + + + Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-12 + + CCSD(T) terms to be evaluated (factor= 1.000) + + + Number of core orbitals: 2 ( 2 ) + Number of closed-shell orbitals: 7 ( 7 ) + Number of external orbitals: 107 ( 107 ) + + Molecular orbitals read from record 2100.2 Type=RHF/CANONICAL (state 1.1) + + Number of N-1 electron functions: 7 + Number of N-2 electron functions: 28 + Number of singly external CSFs: 749 + Number of doubly external CSFs: 280875 + Total number of CSFs: 281625 + + Length of J-op integral file: 0.00 MB + Length of K-op integral file: 0.96 MB + Length of 3-ext integral record: 0.00 MB + + Memory could be reduced to 12.77 Mwords without degradation in triples + + Integral transformation finished. Total CPU: 0.45 sec, npass= 1 Memory used: 7.23 MW + + Reference energy: -115.08911173 + + MP2 singlet pair energy: -0.28103037 + MP2 triplet pair energy: -0.14730410 + MP2 correlation energy: -0.42833447 + MP2 total energy: -115.51744620 + + SCS-MP2 correlation energy: -0.42889233 (PS= 1.200000 PT= 0.333333) + SCS-MP2 total energy: -115.51800406 + + ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME + 1 1.11803193 -0.44561921 -115.53473094 -0.01728475 -0.00693411 0.12D-02 0.18D-02 1 1 0.97 + 2 1.12591347 -0.44680428 -115.53591601 -0.00118507 -0.00944914 0.16D-04 0.22D-03 2 2 1.55 + 3 1.12850498 -0.44688087 -115.53599260 -0.00007659 -0.00178366 0.75D-05 0.10D-04 3 3 2.12 + 4 1.12914505 -0.44688230 -115.53599403 -0.00000143 -0.00033291 0.35D-06 0.84D-06 4 4 2.70 + 5 1.12925051 -0.44688413 -115.53599586 -0.00000183 -0.00003994 0.11D-06 0.65D-07 5 5 3.27 + 6 1.12927550 -0.44688196 -115.53599369 0.00000217 -0.00000746 0.18D-07 0.50D-08 6 6 3.84 + 7 1.12927908 -0.44688187 -115.53599360 0.00000009 -0.00000027 0.26D-08 0.90D-09 6 2 4.41 + 8 1.12928043 -0.44688182 -115.53599355 0.00000005 0.00000002 0.42D-09 0.11D-09 6 1 4.99 + 9 1.12928116 -0.44688177 -115.53599350 0.00000005 -0.00000003 0.28D-10 0.17D-10 6 3 5.57 + 10 1.12928124 -0.44688178 -115.53599351 -0.00000002 0.00000007 0.25D-11 0.19D-11 6 4 6.15 + 11 1.12928110 -0.44688179 -115.53599352 -0.00000001 0.00000011 0.23D-12 0.12D-12 6 6 6.72 + 12 1.12928109 -0.44688179 -115.53599352 -0.00000000 0.00000001 0.27D-13 0.11D-13 6 5 7.30 + 13 1.12928109 -0.44688179 -115.53599352 -0.00000000 -0.00000000 0.56D-14 0.17D-14 6 2 7.87 + 14 1.12928109 -0.44688179 -115.53599352 0.00000000 -0.00000000 0.44D-15 0.14D-15 6 1 8.45 + 15 1.12928109 -0.44688179 -115.53599352 -0.00000000 -0.00000000 0.64D-16 0.28D-16 6 3 9.02 + 16 1.12928109 -0.44688179 -115.53599352 0.00000000 0.00000000 0.18D-16 0.34D-17 6 4 9.60 + 17 1.12928109 -0.44688179 -115.53599352 -0.00000000 0.00000000 0.13D-17 0.74D-18 6 5 10.18 + 18 1.12928109 -0.44688179 -115.53599352 -0.00000000 0.00000000 0.11D-18 0.48D-19 6 6 10.75 + 19 1.12928109 -0.44688179 -115.53599352 0.00000000 -0.00000000 0.25D-19 0.11D-19 6 2 11.33 + 20 1.12928109 -0.44688179 -115.53599352 0.00000000 -0.00000000 0.24D-20 0.93D-21 6 1 11.91 + + Norm of t1 vector: 0.04468547 S-energy: -0.00000000 T1 diagnostic: 0.00844476 + D1 diagnostic: 0.01722782 + + + Total CPU time for triples: 5.98 sec + + + RESULTS + ======= + + Reference energy -115.089111729941 + CCSD singlet pair energy -0.313137550451 + CCSD triplet pair energy -0.133744244109 + CCSD correlation energy -0.446881794560 + + Triples (T) contribution -0.014790182675 + Total correlation energy -0.461671977235 + + CCSD total energy -115.535993524501 + CCSD[T] energy -115.551249884146 + CCSD-T energy -115.550518049881 + !CCSD(T) total energy -115.550783707176 + + Timing summary (sec): + + STEP CPU(USER) SYS CPU(TOT) WALL + Transformation 0.46 0.07 0.53 0.53 + CCSD iterations 11.45 0.60 12.05 12.09 + Triples 5.98 0.11 6.09 6.09 + + Program statistics: + + Available memory in ccsd: 999999704 + Min. memory needed in ccsd: 915605 + Max. memory used in ccsd: 1141922 + Max. memory used in cckext: 874802 (20 integral passes) + + + + ********************************************************************************************************************************** + DATASETS * FILE NREC LENGTH (MB) RECORD NAMES + 1 20 224.62 500 610 700 900 950 970 1000 129 960 1100 + VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S + 1400 1410 1200 1210 1080 1600 1650 1300 1700 1380 + T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP + + 2 3 0.63 700 1000 2100 + GEOM BASIS RHF + + PROGRAMS * TOTAL CCSD(T) RHF INT + CPU TIMES * 22.71 17.91 3.48 1.28 + REAL TIME * 24.57 SEC + DISK USED * 674.37 MB + GA USED * 0.00 MB (max) 0.00 MB (current) + ********************************************************************************************************************************** + + CCSD(T) RHF-SCF + -115.55078371 -115.08911173 + ********************************************************************************************************************************** + Variable memory released diff --git a/examples/2_Methanol/molpro/CMA1/init_nosow/Disps/15/input.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/Disps/15/input.dat new file mode 100644 index 00000000..43c2c2d2 --- /dev/null +++ b/examples/2_Methanol/molpro/CMA1/init_nosow/Disps/15/input.dat @@ -0,0 +1,20 @@ +*** Optimization of min3 +memory,1000,m +gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 +geomtyp=xyz + + bohr + geometry = { + 6 + arbitrary comment + C -1.3750800741 -0.0242755505 0.0015410193 + O 1.3060156749 0.1207041901 0.0010649945 + H -2.0778661688 1.9096092859 -0.0045727807 + H -2.1065745932 -0.9824997444 1.6824811557 + H -2.1113904634 -0.9761790660 -1.6813819354 + H 1.9411714645 -1.5774912352 0.0008591365 +} + +basis=cc-pvtz +{rhf;maxit,200} +{ccsd(t);maxit,200} diff --git a/examples/2_Methanol/molpro/CMA1/init_nosow/Disps/15/output.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/Disps/15/output.dat new file mode 100644 index 00000000..5d51d2fb --- /dev/null +++ b/examples/2_Methanol/molpro/CMA1/init_nosow/Disps/15/output.dat @@ -0,0 +1,389 @@ + + Primary working directories : /tmp/601556.15.gen6.q + Secondary working directories : /tmp/601556.15.gen6.q + Wavefunction directory : /home/vulcan/mel64643/wfu/ + Main file repository : /tmp/601556.15.gen6.q/ + + ARCHNAME : Linux/x86_64 + FC : /opt/intel/compilers_and_libraries_2016.1.150/linux/bin/intel64/ifort + FCVERSION : 16.0.1 + BLASLIB : -mkl + id : ccgc + + Nodes nprocs + n082 1 + ga_uses_ma=false, calling ma_init with nominal heap. + GA-space will be limited to 8.0 MW (determined by -G option) + + Using customized tuning parameters: mindgm=10; mindgv=16; mindgc=4; mindgr=1; noblas=0; mincuda=1000; minvec=7 + default implementation of scratch files=df + + ***,Optimization of min3 + memory,1000,m + gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 + geomtyp=xyz + + bohr + geometry = { + 6 + arbitrary comment + C -1.3750800741 -0.0242755505 0.0015410193 + O 1.3060156749 0.1207041901 0.0010649945 + H -2.0778661688 1.9096092859 -0.0045727807 + H -2.1065745932 -0.9824997444 1.6824811557 + H -2.1113904634 -0.9761790660 -1.6813819354 + H 1.9411714645 -1.5774912352 0.0008591365 + } + + basis=cc-pvtz + {rhf;maxit,200} + {ccsd(t);maxit,200} + + Variables initialized (661), CPU time= 0.01 sec + Commands initialized (458), CPU time= 0.00 sec, 486 directives. + Default parameters read. Elapsed time= 0.04 sec + + Checking input... + Passed +1 + + + *** PROGRAM SYSTEM MOLPRO *** + Copyright, University College Cardiff Consultants Limited, 2008 + + Version 2010.1 linked May 16 2016 07:17:05 + + + ********************************************************************************************************************************** + LABEL * Optimization of min3 + Linux-4.4.3/n082(x86_64) 64 bit mpp version DATE: 06-Nov-21 TIME: 15:41:20 + ********************************************************************************************************************************** + + SHA1: 9e8077add272b0f3cad6f7df79ec5211205f459d + ********************************************************************************************************************************** + + THRESHOLDS: + + ZERO = 1.00D-12 ONEINT = 1.00D-16 TWOINT = 1.00D-16 PREFAC = 1.00D-14 LOCALI = 1.00D-09 EORDER = 1.00D-04 + ENERGY = 1.00D-12 ETEST = 0.00D+00 EDENS = 0.00D+00 THRDEDEF= 1.00D-06 GRADIENT= 1.00D-02 STEP = 1.00D-03 + ORBITAL = 1.00D-10 CIVEC = 1.00D-05 COEFF = 1.00D-04 PRINTCI = 5.00D-02 PUNCHCI = 9.90D+01 OPTGRAD = 1.00D-06 + OPTENERG= 1.00D-06 OPTSTEP = 3.00D-04 THRGRAD = 1.00D-10 COMPRESS= 1.00D-13 VARMIN = 1.00D-07 VARMAX = 1.00D-03 + THRDOUB = 0.00D+00 THRDIV = 1.00D-05 THRRED = 1.00D-07 THRPSP = 1.00D+00 THRDC = 1.00D-10 THRCS = 1.00D-10 + THRNRM = 1.00D-08 THREQ = 0.00D+00 THRDE = 1.00D+00 THRREF = 1.00D-05 SPARFAC = 1.00D+00 THRDLP = 1.00D-07 + THRDIA = 1.00D-10 THRDLS = 1.00D-07 THRGPS = 0.00D+00 THRKEX = 0.00D+00 THRDIS = 2.00D-01 THRVAR = 1.00D-10 + THRLOC = 1.00D-06 THRGAP = 1.00D-06 THRLOCT = -1.00D+00 THRGAPT = -1.00D+00 THRORB = 1.00D-06 THRMLTP = 0.00D+00 + THRCPQCI= 1.00D-10 KEXTA = 0.00D+00 THRCOARS= 0.00D+00 SYMTOL = 1.00D-06 GRADTOL = 1.00D-06 THROVL = 1.00D-08 + THRORTH = 1.00D-08 GRID = 1.00D-06 GRIDMAX = 1.00D-03 DTMAX = 0.00D+00 + + SETTING GEOMTYP = XYZ + ZUNIT=BOHR + + + Variable memory set to 1000000000 words, buffer space 230000 words + + SETTING BASIS = CC-PVTZ + + + Recomputing integrals since basis changed + + + Using spherical harmonics + + Library entry C S cc-pVTZ selected for orbital group 1 + Library entry C P cc-pVTZ selected for orbital group 1 + Library entry C D cc-pVTZ selected for orbital group 1 + Library entry C F cc-pVTZ selected for orbital group 1 + Library entry O S cc-pVTZ selected for orbital group 2 + Library entry O P cc-pVTZ selected for orbital group 2 + Library entry O D cc-pVTZ selected for orbital group 2 + Library entry O F cc-pVTZ selected for orbital group 2 + Library entry H S cc-pVTZ selected for orbital group 3 + Library entry H P cc-pVTZ selected for orbital group 3 + Library entry H D cc-pVTZ selected for orbital group 3 + +1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 + + Geometry written to block 1 of record 700 + + + Point group C1 + + + + ATOMIC COORDINATES + + NR ATOM CHARGE X Y Z + + 1 C 6.00 -1.375080074 -0.024275550 0.001541019 + 2 O 8.00 1.306015675 0.120704190 0.001064995 + 3 H 1.00 -2.077866169 1.909609286 -0.004572781 + 4 H 1.00 -2.106574593 -0.982499744 1.682481156 + 5 H 1.00 -2.111390463 -0.976179066 -1.681381935 + 6 H 1.00 1.941171464 -1.577491235 0.000859136 + + Bond lengths in Bohr (Angstrom) + + 1-2 2.685012806 1-3 2.057633649 1-4 2.068535129 1-5 2.068937641 2-6 1.813088697 + ( 1.420847583) ( 1.088852832) ( 1.094621646) ( 1.094834647) ( 0.959445216) + + Bond angles + + 1-2-6 107.41146254 2-1-3 106.87611538 2-1-4 112.22658750 2-1-5 112.33788782 + + 3-1-4 108.48223100 3-1-5 107.96593957 4-1-5 108.78526226 + + NUCLEAR CHARGE: 18 + NUMBER OF PRIMITIVE AOS: 162 + NUMBER OF SYMMETRY AOS: 148 + NUMBER OF CONTRACTIONS: 116 ( 116A ) + NUMBER OF CORE ORBITALS: 2 ( 2A ) + NUMBER OF VALENCE ORBITALS: 12 ( 12A ) + + + NUCLEAR REPULSION ENERGY 40.30772111 + + + Eigenvalues of metric + + 1 0.133E-02 0.180E-02 0.191E-02 0.235E-02 0.330E-02 0.461E-02 0.738E-02 0.100E-01 + + + Contracted 2-electron integrals neglected if value below 1.0D-16 + AO integral compression algorithm 1 Integral accuracy 1.0D-16 + + 207.618 MB (compressed) written to integral file ( 97.4%) + + Node minimum: 207.618 MB, node maximum: 207.618 MB + + + NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 23028291. BUFFER LENGTH: 32768 + NUMBER OF SEGMENTS: 2 SEGMENT LENGTH: 15997996 RECORD LENGTH: 524288 + + Memory used in sort: 16.56 MW + + SORT1 READ 26631627. AND WROTE 22815990. INTEGRALS IN 67 RECORDS. CPU TIME: 0.22 SEC, REAL TIME: 0.35 SEC + SORT2 READ 22815990. AND WROTE 23028291. INTEGRALS IN 792 RECORDS. CPU TIME: 0.19 SEC, REAL TIME: 0.28 SEC + + FILE SIZES: FILE 1: 185.1 MBYTE, FILE 4: 281.1 MBYTE, TOTAL: 466.1 MBYTE + + OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 + + + ********************************************************************************************************************************** + DATASETS * FILE NREC LENGTH (MB) RECORD NAMES + 1 19 185.24 500 610 700 900 950 970 1000 129 960 1100 + VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S + 1400 1410 1200 1210 1080 1600 1650 1300 1700 + T V H0 H01 AOSYM SMH MOLCAS ERIS OPER + + PROGRAMS * TOTAL INT + CPU TIMES * 1.34 1.30 + REAL TIME * 1.85 SEC + DISK USED * 674.39 MB + GA USED * 0.00 MB (max) 0.00 MB (current) + ********************************************************************************************************************************** + +1PROGRAM * RHF-SCF (CLOSED SHELL) Authors: W. Meyer, H.-J. Werner + + + NUMBER OF ELECTRONS: 9+ 9- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet + CONVERGENCE THRESHOLDS: 1.00E-10 (Density) 1.00E-13 (Energy) + MAX. NUMBER OF ITERATIONS: 200 + INTERPOLATION TYPE: DIIS + INTERPOLATION STEPS: 2 (START) 1 (STEP) + LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) + + + + Orbital guess generated from atomic densities. Full valence occupancy: 14 + + Molecular orbital dump at record 2100.2 + + ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS + 1 0.000D+00 0.000D+00 -115.05317314 164.437671 -0.48602 -0.90499 -0.00117 0 + 2 0.000D+00 0.474D-02 -115.08148858 161.988462 -0.29812 -0.50138 -0.00048 1 + 3 0.784D-02 0.254D-02 -115.08857238 163.158613 -0.38987 -0.59915 -0.00051 2 + 4 0.257D-02 0.497D-03 -115.08907924 163.003200 -0.38297 -0.59317 -0.00046 3 + 5 0.686D-03 0.981D-04 -115.08911017 163.010304 -0.38659 -0.58844 -0.00044 4 + 6 0.186D-03 0.186D-04 -115.08911153 163.008884 -0.38699 -0.58844 -0.00043 5 + 7 0.479D-04 0.393D-05 -115.08911158 163.007972 -0.38718 -0.58823 -0.00043 6 + 8 0.910D-05 0.119D-05 -115.08911159 163.008436 -0.38721 -0.58820 -0.00043 7 + 9 0.233D-05 0.323D-06 -115.08911159 163.008331 -0.38722 -0.58819 -0.00043 6 + 10 0.767D-06 0.597D-07 -115.08911159 163.008341 -0.38722 -0.58819 -0.00043 6 + 11 0.158D-06 0.150D-07 -115.08911159 163.008345 -0.38722 -0.58819 -0.00043 6 + 12 0.298D-07 0.632D-08 -115.08911159 163.008343 -0.38722 -0.58819 -0.00043 7 + 13 0.111D-07 0.171D-08 -115.08911159 163.008344 -0.38722 -0.58819 -0.00043 7 + 14 0.347D-08 0.353D-09 -115.08911159 163.008344 -0.38722 -0.58819 -0.00043 7 + 15 0.848D-09 0.904D-10 -115.08911159 163.008344 -0.38722 -0.58819 -0.00043 7 + 16 0.184D-09 0.225D-10 -115.08911159 163.008344 -0.38722 -0.58819 -0.00043 7 + 17 0.517D-10 0.732D-11 -115.08911159 163.008344 -0.38722 -0.58819 -0.00043 7 + 18 0.146D-10 0.157D-11 -115.08911159 163.008344 -0.38722 -0.58819 -0.00043 7 + 19 0.304D-11 0.497D-12 -115.08911159 163.008344 -0.38722 -0.58819 -0.00043 7 + 20 0.120D-11 0.130D-12 -115.08911159 163.008344 -0.38722 -0.58819 -0.00043 7 + 21 0.329D-12 0.468D-13 -115.08911159 163.008344 -0.38722 -0.58819 -0.00043 7 + 22 0.118D-12 0.357D-13 -115.08911159 163.008344 -0.38722 -0.58819 -0.00043 8 + 23 0.759D-13 0.178D-13 -115.08911159 163.008344 -0.38722 -0.58819 -0.00043 8 + 24 0.713D-13 0.181D-13 -115.08911159 163.008344 -0.38722 -0.58819 -0.00043 9 + 25 0.481D-13 0.197D-13 -115.08911159 163.008344 -0.38722 -0.58819 -0.00043 9 + 26 0.248D-13 0.177D-13 -115.08911159 163.008344 -0.38722 -0.58819 -0.00043 9 + 27 0.121D-13 0.192D-13 -115.08911159 163.008344 -0.38722 -0.58819 -0.00043 9 + 28 0.133D-13 0.177D-13 -115.08911159 163.008344 -0.38722 -0.58819 -0.00043 9 + 29 0.111D-13 0.198D-13 -115.08911159 163.008344 -0.38722 -0.58819 -0.00043 0 + + Final occupancy: 9 + + !RHF STATE 1.1 Energy -115.089111588343 + Nuclear energy 40.30772111 + One-electron energy -236.90100445 + Two-electron energy 81.50417176 + Virial quotient -1.00128815 + !RHF STATE 1.1 Dipole moment -0.38722397 -0.58819089 -0.00043103 + Dipole moment /Debye -0.98416069 -1.49493419 -0.00109549 + + Orbital energies: + + 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 + -20.552620 -11.269754 -1.354101 -0.923077 -0.687873 -0.617666 -0.590039 -0.502057 -0.449145 0.138409 + + 11.1 + 0.178612 + + + ********************************************************************************************************************************** + DATASETS * FILE NREC LENGTH (MB) RECORD NAMES + 1 19 185.24 500 610 700 900 950 970 1000 129 960 1100 + VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S + 1400 1410 1200 1210 1080 1600 1650 1300 1700 + T V H0 H01 AOSYM SMH MOLCAS ERIS OPER + + 2 3 0.63 700 1000 2100 + GEOM BASIS RHF + + PROGRAMS * TOTAL RHF INT + CPU TIMES * 5.06 3.71 1.30 + REAL TIME * 6.07 SEC + DISK USED * 674.39 MB + GA USED * 0.00 MB (max) 0.00 MB (current) + ********************************************************************************************************************************** + + +1PROGRAM * CCSD (Closed-shell coupled cluster) Authors: C. Hampel, H.-J. Werner, 1991, M. Deegan, P.J. Knowles, 1992 + + + Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-12 + + CCSD(T) terms to be evaluated (factor= 1.000) + + + Number of core orbitals: 2 ( 2 ) + Number of closed-shell orbitals: 7 ( 7 ) + Number of external orbitals: 107 ( 107 ) + + Molecular orbitals read from record 2100.2 Type=RHF/CANONICAL (state 1.1) + + Number of N-1 electron functions: 7 + Number of N-2 electron functions: 28 + Number of singly external CSFs: 749 + Number of doubly external CSFs: 280875 + Total number of CSFs: 281625 + + Length of J-op integral file: 0.00 MB + Length of K-op integral file: 0.96 MB + Length of 3-ext integral record: 0.00 MB + + Memory could be reduced to 12.77 Mwords without degradation in triples + + Integral transformation finished. Total CPU: 0.46 sec, npass= 1 Memory used: 7.23 MW + + Reference energy: -115.08911159 + + MP2 singlet pair energy: -0.28103050 + MP2 triplet pair energy: -0.14730412 + MP2 correlation energy: -0.42833462 + MP2 total energy: -115.51744621 + + SCS-MP2 correlation energy: -0.42889249 (PS= 1.200000 PT= 0.333333) + SCS-MP2 total energy: -115.51800408 + + ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME + 1 1.11803202 -0.44561933 -115.53473092 -0.01728471 -0.00693405 0.12D-02 0.18D-02 1 1 0.99 + 2 1.12591357 -0.44680439 -115.53591598 -0.00118506 -0.00944916 0.16D-04 0.22D-03 2 2 1.57 + 3 1.12850509 -0.44688098 -115.53599257 -0.00007659 -0.00178367 0.75D-05 0.10D-04 3 3 2.13 + 4 1.12914516 -0.44688241 -115.53599400 -0.00000143 -0.00033291 0.35D-06 0.84D-06 4 4 2.70 + 5 1.12925063 -0.44688424 -115.53599583 -0.00000183 -0.00003994 0.11D-06 0.65D-07 5 5 3.28 + 6 1.12927561 -0.44688208 -115.53599366 0.00000217 -0.00000746 0.18D-07 0.50D-08 6 6 3.85 + 7 1.12927920 -0.44688198 -115.53599357 0.00000009 -0.00000027 0.26D-08 0.90D-09 6 2 4.42 + 8 1.12928054 -0.44688193 -115.53599352 0.00000005 0.00000002 0.42D-09 0.11D-09 6 1 4.99 + 9 1.12928128 -0.44688188 -115.53599347 0.00000005 -0.00000003 0.28D-10 0.17D-10 6 3 5.57 + 10 1.12928135 -0.44688190 -115.53599348 -0.00000002 0.00000007 0.25D-11 0.19D-11 6 4 6.14 + 11 1.12928122 -0.44688190 -115.53599349 -0.00000001 0.00000011 0.23D-12 0.12D-12 6 6 6.72 + 12 1.12928120 -0.44688191 -115.53599350 -0.00000000 0.00000001 0.27D-13 0.11D-13 6 5 7.30 + 13 1.12928120 -0.44688191 -115.53599350 -0.00000000 -0.00000000 0.56D-14 0.17D-14 6 2 7.87 + 14 1.12928121 -0.44688191 -115.53599349 0.00000000 -0.00000000 0.44D-15 0.14D-15 6 1 8.46 + 15 1.12928121 -0.44688191 -115.53599349 -0.00000000 -0.00000000 0.64D-16 0.28D-16 6 3 9.03 + 16 1.12928120 -0.44688191 -115.53599349 0.00000000 0.00000000 0.18D-16 0.34D-17 6 4 9.60 + 17 1.12928120 -0.44688191 -115.53599350 -0.00000000 0.00000000 0.13D-17 0.74D-18 6 5 10.18 + 18 1.12928120 -0.44688191 -115.53599350 -0.00000000 0.00000000 0.11D-18 0.48D-19 6 6 10.74 + 19 1.12928120 -0.44688191 -115.53599350 0.00000000 -0.00000000 0.25D-19 0.11D-19 6 2 11.31 + 20 1.12928120 -0.44688191 -115.53599350 0.00000000 -0.00000000 0.24D-20 0.92D-21 6 1 11.89 + + Norm of t1 vector: 0.04468563 S-energy: -0.00000000 T1 diagnostic: 0.00844479 + D1 diagnostic: 0.01722812 + + + Total CPU time for triples: 5.96 sec + + + RESULTS + ======= + + Reference energy -115.089111588344 + CCSD singlet pair energy -0.313137691966 + CCSD triplet pair energy -0.133744214700 + CCSD correlation energy -0.446881906666 + + Triples (T) contribution -0.014790209857 + Total correlation energy -0.461672116524 + + CCSD total energy -115.535993495010 + CCSD[T] energy -115.551249884485 + CCSD-T energy -115.550518045697 + !CCSD(T) total energy -115.550783704867 + + Timing summary (sec): + + STEP CPU(USER) SYS CPU(TOT) WALL + Transformation 0.47 0.06 0.53 0.53 + CCSD iterations 11.42 0.58 12.00 12.04 + Triples 5.96 0.11 6.07 6.07 + + Program statistics: + + Available memory in ccsd: 999999704 + Min. memory needed in ccsd: 915605 + Max. memory used in ccsd: 1141922 + Max. memory used in cckext: 874802 (20 integral passes) + + + + ********************************************************************************************************************************** + DATASETS * FILE NREC LENGTH (MB) RECORD NAMES + 1 20 224.64 500 610 700 900 950 970 1000 129 960 1100 + VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S + 1400 1410 1200 1210 1080 1600 1650 1300 1700 1380 + T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP + + 2 3 0.63 700 1000 2100 + GEOM BASIS RHF + + PROGRAMS * TOTAL CCSD(T) RHF INT + CPU TIMES * 22.93 17.86 3.71 1.30 + REAL TIME * 24.74 SEC + DISK USED * 674.39 MB + GA USED * 0.00 MB (max) 0.00 MB (current) + ********************************************************************************************************************************** + + CCSD(T) RHF-SCF + -115.55078370 -115.08911159 + ********************************************************************************************************************************** + Variable memory released diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/12/input.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/Disps/16/input.dat similarity index 100% rename from Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/12/input.dat rename to examples/2_Methanol/molpro/CMA1/init_nosow/Disps/16/input.dat diff --git a/examples/2_Methanol/molpro/CMA1/init_nosow/Disps/16/output.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/Disps/16/output.dat new file mode 100644 index 00000000..d455d81c --- /dev/null +++ b/examples/2_Methanol/molpro/CMA1/init_nosow/Disps/16/output.dat @@ -0,0 +1,380 @@ + + Primary working directories : /tmp/601556.16.gen6.q + Secondary working directories : /tmp/601556.16.gen6.q + Wavefunction directory : /home/vulcan/mel64643/wfu/ + Main file repository : /tmp/601556.16.gen6.q/ + + ARCHNAME : Linux/x86_64 + FC : /opt/intel/compilers_and_libraries_2016.1.150/linux/bin/intel64/ifort + FCVERSION : 16.0.1 + BLASLIB : -mkl + id : ccgc + + Nodes nprocs + n090 1 + ga_uses_ma=false, calling ma_init with nominal heap. + GA-space will be limited to 8.0 MW (determined by -G option) + + Using customized tuning parameters: mindgm=10; mindgv=16; mindgc=4; mindgr=1; noblas=0; mincuda=1000; minvec=7 + default implementation of scratch files=df + + ***,Optimization of min3 + memory,1000,m + gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 + geomtyp=xyz + + bohr + geometry = { + 6 + arbitrary comment + C -1.3758119983 -0.0257246756 0.0000007097 + O 1.3054549542 0.1193400440 0.0000013401 + H -2.0807026530 1.9075745197 -0.0000846891 + H -2.1071121803 -0.9763652139 1.6853653616 + H -2.1071063133 -0.9764892888 -1.6852894947 + H 1.9415540307 -1.5784675054 -0.0000016377 + } + + basis=cc-pvtz + {rhf;maxit,200} + {ccsd(t);maxit,200} + + Variables initialized (661), CPU time= 0.00 sec + Commands initialized (458), CPU time= 0.00 sec, 486 directives. + Default parameters read. Elapsed time= 0.04 sec + + Checking input... + Passed +1 + + + *** PROGRAM SYSTEM MOLPRO *** + Copyright, University College Cardiff Consultants Limited, 2008 + + Version 2010.1 linked May 16 2016 07:17:05 + + + ********************************************************************************************************************************** + LABEL * Optimization of min3 + Linux-4.4.3/n090(x86_64) 64 bit mpp version DATE: 06-Nov-21 TIME: 15:41:16 + ********************************************************************************************************************************** + + SHA1: 9e8077add272b0f3cad6f7df79ec5211205f459d + ********************************************************************************************************************************** + + THRESHOLDS: + + ZERO = 1.00D-12 ONEINT = 1.00D-16 TWOINT = 1.00D-16 PREFAC = 1.00D-14 LOCALI = 1.00D-09 EORDER = 1.00D-04 + ENERGY = 1.00D-12 ETEST = 0.00D+00 EDENS = 0.00D+00 THRDEDEF= 1.00D-06 GRADIENT= 1.00D-02 STEP = 1.00D-03 + ORBITAL = 1.00D-10 CIVEC = 1.00D-05 COEFF = 1.00D-04 PRINTCI = 5.00D-02 PUNCHCI = 9.90D+01 OPTGRAD = 1.00D-06 + OPTENERG= 1.00D-06 OPTSTEP = 3.00D-04 THRGRAD = 1.00D-10 COMPRESS= 1.00D-13 VARMIN = 1.00D-07 VARMAX = 1.00D-03 + THRDOUB = 0.00D+00 THRDIV = 1.00D-05 THRRED = 1.00D-07 THRPSP = 1.00D+00 THRDC = 1.00D-10 THRCS = 1.00D-10 + THRNRM = 1.00D-08 THREQ = 0.00D+00 THRDE = 1.00D+00 THRREF = 1.00D-05 SPARFAC = 1.00D+00 THRDLP = 1.00D-07 + THRDIA = 1.00D-10 THRDLS = 1.00D-07 THRGPS = 0.00D+00 THRKEX = 0.00D+00 THRDIS = 2.00D-01 THRVAR = 1.00D-10 + THRLOC = 1.00D-06 THRGAP = 1.00D-06 THRLOCT = -1.00D+00 THRGAPT = -1.00D+00 THRORB = 1.00D-06 THRMLTP = 0.00D+00 + THRCPQCI= 1.00D-10 KEXTA = 0.00D+00 THRCOARS= 0.00D+00 SYMTOL = 1.00D-06 GRADTOL = 1.00D-06 THROVL = 1.00D-08 + THRORTH = 1.00D-08 GRID = 1.00D-06 GRIDMAX = 1.00D-03 DTMAX = 0.00D+00 + + SETTING GEOMTYP = XYZ + ZUNIT=BOHR + + + Variable memory set to 1000000000 words, buffer space 230000 words + + SETTING BASIS = CC-PVTZ + + + Recomputing integrals since basis changed + + + Using spherical harmonics + + Library entry C S cc-pVTZ selected for orbital group 1 + Library entry C P cc-pVTZ selected for orbital group 1 + Library entry C D cc-pVTZ selected for orbital group 1 + Library entry C F cc-pVTZ selected for orbital group 1 + Library entry O S cc-pVTZ selected for orbital group 2 + Library entry O P cc-pVTZ selected for orbital group 2 + Library entry O D cc-pVTZ selected for orbital group 2 + Library entry O F cc-pVTZ selected for orbital group 2 + Library entry H S cc-pVTZ selected for orbital group 3 + Library entry H P cc-pVTZ selected for orbital group 3 + Library entry H D cc-pVTZ selected for orbital group 3 + +1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 + + Geometry written to block 1 of record 700 + + + Point group C1 + + + + ATOMIC COORDINATES + + NR ATOM CHARGE X Y Z + + 1 C 6.00 -1.375811998 -0.025724676 0.000000710 + 2 O 8.00 1.305454954 0.119340044 0.000001340 + 3 H 1.00 -2.080702653 1.907574520 -0.000084689 + 4 H 1.00 -2.107112180 -0.976365214 1.685365362 + 5 H 1.00 -2.107106313 -0.976489289 -1.685289495 + 6 H 1.00 1.941554031 -1.578467505 -0.000001638 + + Bond lengths in Bohr (Angstrom) + + 1-2 2.685188307 1-3 2.057794115 1-4 2.068567475 1-5 2.068561770 2-6 1.813056124 + ( 1.420940454) ( 1.088937747) ( 1.094638763) ( 1.094635744) ( 0.959427980) + + Bond angles + + 1-2-6 107.44206295 2-1-3 106.93525395 2-1-4 112.20000302 2-1-5 112.20011645 + + 3-1-4 108.10110244 3-1-5 108.10053326 4-1-5 109.12189895 + + NUCLEAR CHARGE: 18 + NUMBER OF PRIMITIVE AOS: 162 + NUMBER OF SYMMETRY AOS: 148 + NUMBER OF CONTRACTIONS: 116 ( 116A ) + NUMBER OF CORE ORBITALS: 2 ( 2A ) + NUMBER OF VALENCE ORBITALS: 12 ( 12A ) + + + NUCLEAR REPULSION ENERGY 40.30723494 + + + Eigenvalues of metric + + 1 0.133E-02 0.180E-02 0.191E-02 0.235E-02 0.329E-02 0.461E-02 0.737E-02 0.100E-01 + + + Contracted 2-electron integrals neglected if value below 1.0D-16 + AO integral compression algorithm 1 Integral accuracy 1.0D-16 + + 196.346 MB (compressed) written to integral file ( 92.3%) + + Node minimum: 196.346 MB, node maximum: 196.346 MB + + + NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 23028291. BUFFER LENGTH: 32768 + NUMBER OF SEGMENTS: 2 SEGMENT LENGTH: 15997996 RECORD LENGTH: 524288 + + Memory used in sort: 16.56 MW + + SORT1 READ 26631627. AND WROTE 22813248. INTEGRALS IN 67 RECORDS. CPU TIME: 0.22 SEC, REAL TIME: 0.36 SEC + SORT2 READ 22813248. AND WROTE 23028291. INTEGRALS IN 749 RECORDS. CPU TIME: 0.21 SEC, REAL TIME: 0.28 SEC + + FILE SIZES: FILE 1: 176.0 MBYTE, FILE 4: 281.1 MBYTE, TOTAL: 457.1 MBYTE + + OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 + + + ********************************************************************************************************************************** + DATASETS * FILE NREC LENGTH (MB) RECORD NAMES + 1 19 176.17 500 610 700 900 950 970 1000 129 960 1100 + VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S + 1400 1410 1200 1210 1080 1600 1650 1300 1700 + T V H0 H01 AOSYM SMH MOLCAS ERIS OPER + + PROGRAMS * TOTAL INT + CPU TIMES * 1.36 1.33 + REAL TIME * 1.86 SEC + DISK USED * 654.05 MB + GA USED * 0.00 MB (max) 0.00 MB (current) + ********************************************************************************************************************************** + +1PROGRAM * RHF-SCF (CLOSED SHELL) Authors: W. Meyer, H.-J. Werner + + + NUMBER OF ELECTRONS: 9+ 9- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet + CONVERGENCE THRESHOLDS: 1.00E-10 (Density) 1.00E-13 (Energy) + MAX. NUMBER OF ITERATIONS: 200 + INTERPOLATION TYPE: DIIS + INTERPOLATION STEPS: 2 (START) 1 (STEP) + LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) + + + + Orbital guess generated from atomic densities. Full valence occupancy: 14 + + Molecular orbital dump at record 2100.2 + + ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS + 1 0.000D+00 0.000D+00 -115.05317980 164.439082 -0.48600 -0.90359 -0.00000 0 + 2 0.000D+00 0.474D-02 -115.08149497 161.988691 -0.29828 -0.50088 -0.00000 1 + 3 0.784D-02 0.254D-02 -115.08858148 163.159100 -0.38999 -0.59853 -0.00000 2 + 4 0.257D-02 0.497D-03 -115.08908806 163.003810 -0.38312 -0.59260 -0.00000 3 + 5 0.686D-03 0.980D-04 -115.08911895 163.010901 -0.38674 -0.58790 -0.00000 4 + 6 0.186D-03 0.185D-04 -115.08912030 163.009477 -0.38715 -0.58790 -0.00000 5 + 7 0.478D-04 0.393D-05 -115.08912036 163.008570 -0.38734 -0.58769 -0.00000 6 + 8 0.910D-05 0.119D-05 -115.08912036 163.009032 -0.38737 -0.58766 -0.00000 7 + 9 0.232D-05 0.322D-06 -115.08912036 163.008927 -0.38738 -0.58765 -0.00000 6 + 10 0.767D-06 0.598D-07 -115.08912036 163.008938 -0.38738 -0.58765 -0.00000 6 + 11 0.159D-06 0.150D-07 -115.08912036 163.008941 -0.38738 -0.58765 -0.00000 6 + 12 0.299D-07 0.632D-08 -115.08912036 163.008939 -0.38738 -0.58765 -0.00000 7 + 13 0.111D-07 0.171D-08 -115.08912036 163.008940 -0.38738 -0.58765 -0.00000 7 + 14 0.347D-08 0.353D-09 -115.08912036 163.008940 -0.38738 -0.58765 -0.00000 7 + 15 0.848D-09 0.906D-10 -115.08912036 163.008940 -0.38738 -0.58765 -0.00000 7 + 16 0.184D-09 0.225D-10 -115.08912036 163.008940 -0.38738 -0.58765 -0.00000 7 + 17 0.518D-10 0.731D-11 -115.08912036 163.008940 -0.38738 -0.58765 -0.00000 7 + 18 0.145D-10 0.157D-11 -115.08912036 163.008940 -0.38738 -0.58765 -0.00000 7 + 19 0.302D-11 0.500D-12 -115.08912036 163.008940 -0.38738 -0.58765 -0.00000 7 + 20 0.122D-11 0.165D-12 -115.08912036 163.008940 -0.38738 -0.58765 -0.00000 0 + + Final occupancy: 9 + + !RHF STATE 1.1 Energy -115.089120362657 + Nuclear energy 40.30723494 + One-electron energy -236.90082512 + Two-electron energy 81.50446982 + Virial quotient -1.00128789 + !RHF STATE 1.1 Dipole moment -0.38738015 -0.58765074 -0.00000463 + Dipole moment /Debye -0.98455763 -1.49356136 -0.00001177 + + Orbital energies: + + 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 + -20.552514 -11.269736 -1.354002 -0.923076 -0.687536 -0.618094 -0.590068 -0.501611 -0.449306 0.138462 + + 11.1 + 0.178601 + + + ********************************************************************************************************************************** + DATASETS * FILE NREC LENGTH (MB) RECORD NAMES + 1 19 176.17 500 610 700 900 950 970 1000 129 960 1100 + VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S + 1400 1410 1200 1210 1080 1600 1650 1300 1700 + T V H0 H01 AOSYM SMH MOLCAS ERIS OPER + + 2 3 0.63 700 1000 2100 + GEOM BASIS RHF + + PROGRAMS * TOTAL RHF INT + CPU TIMES * 4.04 2.67 1.33 + REAL TIME * 4.89 SEC + DISK USED * 654.05 MB + GA USED * 0.00 MB (max) 0.00 MB (current) + ********************************************************************************************************************************** + + +1PROGRAM * CCSD (Closed-shell coupled cluster) Authors: C. Hampel, H.-J. Werner, 1991, M. Deegan, P.J. Knowles, 1992 + + + Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-12 + + CCSD(T) terms to be evaluated (factor= 1.000) + + + Number of core orbitals: 2 ( 2 ) + Number of closed-shell orbitals: 7 ( 7 ) + Number of external orbitals: 107 ( 107 ) + + Molecular orbitals read from record 2100.2 Type=RHF/CANONICAL (state 1.1) + + Number of N-1 electron functions: 7 + Number of N-2 electron functions: 28 + Number of singly external CSFs: 749 + Number of doubly external CSFs: 280875 + Total number of CSFs: 281625 + + Length of J-op integral file: 0.00 MB + Length of K-op integral file: 0.96 MB + Length of 3-ext integral record: 0.00 MB + + Memory could be reduced to 12.77 Mwords without degradation in triples + + Integral transformation finished. Total CPU: 0.46 sec, npass= 1 Memory used: 7.23 MW + + Reference energy: -115.08912036 + + MP2 singlet pair energy: -0.28102576 + MP2 triplet pair energy: -0.14729870 + MP2 correlation energy: -0.42832446 + MP2 total energy: -115.51744482 + + SCS-MP2 correlation energy: -0.42888344 (PS= 1.200000 PT= 0.333333) + SCS-MP2 total energy: -115.51800380 + + ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME + 1 1.11802682 -0.44561127 -115.53473163 -0.01728681 -0.00693733 0.12D-02 0.18D-02 1 1 0.98 + 2 1.12590773 -0.44679656 -115.53591692 -0.00118529 -0.00944858 0.16D-04 0.22D-03 2 2 1.55 + 3 1.12849861 -0.44687312 -115.53599348 -0.00007656 -0.00178344 0.75D-05 0.10D-04 3 3 2.13 + 4 1.12913840 -0.44687457 -115.53599493 -0.00000145 -0.00033278 0.35D-06 0.84D-06 4 4 2.70 + 5 1.12924376 -0.44687640 -115.53599676 -0.00000183 -0.00003992 0.11D-06 0.65D-07 5 5 3.28 + 6 1.12926873 -0.44687424 -115.53599460 0.00000216 -0.00000746 0.18D-07 0.50D-08 6 6 3.86 + 7 1.12927231 -0.44687415 -115.53599451 0.00000009 -0.00000027 0.26D-08 0.90D-09 6 2 4.44 + 8 1.12927366 -0.44687410 -115.53599446 0.00000005 0.00000002 0.43D-09 0.11D-09 6 1 5.02 + 9 1.12927439 -0.44687404 -115.53599441 0.00000005 -0.00000003 0.28D-10 0.17D-10 6 3 5.60 + 10 1.12927447 -0.44687406 -115.53599442 -0.00000002 0.00000007 0.25D-11 0.19D-11 6 4 6.18 + 11 1.12927434 -0.44687407 -115.53599443 -0.00000001 0.00000011 0.23D-12 0.12D-12 6 6 6.76 + 12 1.12927432 -0.44687407 -115.53599443 -0.00000000 0.00000001 0.27D-13 0.11D-13 6 5 7.34 + 13 1.12927432 -0.44687407 -115.53599443 -0.00000000 -0.00000000 0.56D-14 0.17D-14 6 2 7.92 + 14 1.12927432 -0.44687407 -115.53599443 0.00000000 -0.00000000 0.43D-15 0.14D-15 6 1 8.49 + 15 1.12927432 -0.44687407 -115.53599443 -0.00000000 -0.00000000 0.63D-16 0.28D-16 6 3 9.06 + 16 1.12927432 -0.44687407 -115.53599443 0.00000000 0.00000000 0.18D-16 0.34D-17 6 4 9.64 + 17 1.12927432 -0.44687407 -115.53599443 -0.00000000 0.00000000 0.12D-17 0.73D-18 6 5 10.22 + 18 1.12927432 -0.44687407 -115.53599443 -0.00000000 0.00000000 0.94D-19 0.45D-19 6 6 10.80 + 19 1.12927432 -0.44687407 -115.53599443 0.00000000 -0.00000000 0.19D-19 0.99D-20 6 2 11.38 + 20 1.12927432 -0.44687407 -115.53599443 0.00000000 -0.00000000 0.13D-20 0.74D-21 6 1 11.95 + + Norm of t1 vector: 0.04467110 S-energy: -0.00000000 T1 diagnostic: 0.00844204 + D1 diagnostic: 0.01722805 + + + Total CPU time for triples: 5.98 sec + + + RESULTS + ======= + + Reference energy -115.089120362656 + CCSD singlet pair energy -0.313133547485 + CCSD triplet pair energy -0.133740522271 + CCSD correlation energy -0.446874069756 + + Triples (T) contribution -0.014788764616 + Total correlation energy -0.461662834372 + + CCSD total energy -115.535994432412 + CCSD[T] energy -115.551249197997 + CCSD-T energy -115.550517585062 + !CCSD(T) total energy -115.550783197028 + + Timing summary (sec): + + STEP CPU(USER) SYS CPU(TOT) WALL + Transformation 0.47 0.07 0.54 0.54 + CCSD iterations 11.48 0.59 12.07 12.13 + Triples 5.98 0.12 6.10 6.10 + + Program statistics: + + Available memory in ccsd: 999999704 + Min. memory needed in ccsd: 915605 + Max. memory used in ccsd: 1141922 + Max. memory used in cckext: 874802 (20 integral passes) + + + + ********************************************************************************************************************************** + DATASETS * FILE NREC LENGTH (MB) RECORD NAMES + 1 20 215.57 500 610 700 900 950 970 1000 129 960 1100 + VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S + 1400 1410 1200 1210 1080 1600 1650 1300 1700 1380 + T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP + + 2 3 0.63 700 1000 2100 + GEOM BASIS RHF + + PROGRAMS * TOTAL CCSD(T) RHF INT + CPU TIMES * 21.97 17.93 2.67 1.33 + REAL TIME * 23.68 SEC + DISK USED * 654.05 MB + GA USED * 0.00 MB (max) 0.00 MB (current) + ********************************************************************************************************************************** + + CCSD(T) RHF-SCF + -115.55078320 -115.08912036 + ********************************************************************************************************************************** + Variable memory released diff --git a/examples/2_Methanol/molpro/CMA1/init_nosow/Disps/17/input.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/Disps/17/input.dat new file mode 100644 index 00000000..8001294b --- /dev/null +++ b/examples/2_Methanol/molpro/CMA1/init_nosow/Disps/17/input.dat @@ -0,0 +1,20 @@ +*** Optimization of min3 +memory,1000,m +gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 +geomtyp=xyz + + bohr + geometry = { + 6 + arbitrary comment + C -1.3743387708 -0.0228350048 -0.0000000149 + O 1.3065728533 0.1220632388 -0.0000007354 + H -2.0750388128 1.9116469134 -0.0000751353 + H -2.1108610053 -0.9821767592 1.6785684239 + H -2.1108528156 -0.9823151561 -1.6784999642 + H 1.9407943912 -1.5765153520 -0.0000009841 +} + +basis=cc-pvtz +{rhf;maxit,200} +{ccsd(t);maxit,200} diff --git a/examples/2_Methanol/molpro/CMA1/init_nosow/Disps/17/output.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/Disps/17/output.dat new file mode 100644 index 00000000..126fcd50 --- /dev/null +++ b/examples/2_Methanol/molpro/CMA1/init_nosow/Disps/17/output.dat @@ -0,0 +1,377 @@ + + Primary working directories : /tmp/601556.17.gen6.q + Secondary working directories : /tmp/601556.17.gen6.q + Wavefunction directory : /home/vulcan/mel64643/wfu/ + Main file repository : /tmp/601556.17.gen6.q/ + + ARCHNAME : Linux/x86_64 + FC : /opt/intel/compilers_and_libraries_2016.1.150/linux/bin/intel64/ifort + FCVERSION : 16.0.1 + BLASLIB : -mkl + id : ccgc + + Nodes nprocs + n079 1 + ga_uses_ma=false, calling ma_init with nominal heap. + GA-space will be limited to 8.0 MW (determined by -G option) + + Using customized tuning parameters: mindgm=10; mindgv=16; mindgc=4; mindgr=1; noblas=0; mincuda=1000; minvec=7 + default implementation of scratch files=df + + ***,Optimization of min3 + memory,1000,m + gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 + geomtyp=xyz + + bohr + geometry = { + 6 + arbitrary comment + C -1.3743387708 -0.0228350048 -0.0000000149 + O 1.3065728533 0.1220632388 -0.0000007354 + H -2.0750388128 1.9116469134 -0.0000751353 + H -2.1108610053 -0.9821767592 1.6785684239 + H -2.1108528156 -0.9823151561 -1.6784999642 + H 1.9407943912 -1.5765153520 -0.0000009841 + } + + basis=cc-pvtz + {rhf;maxit,200} + {ccsd(t);maxit,200} + + Variables initialized (661), CPU time= 0.00 sec + Commands initialized (458), CPU time= 0.00 sec, 486 directives. + Default parameters read. Elapsed time= 0.04 sec + + Checking input... + Passed +1 + + + *** PROGRAM SYSTEM MOLPRO *** + Copyright, University College Cardiff Consultants Limited, 2008 + + Version 2010.1 linked May 16 2016 07:17:05 + + + ********************************************************************************************************************************** + LABEL * Optimization of min3 + Linux-4.4.3/n079(x86_64) 64 bit mpp version DATE: 06-Nov-21 TIME: 15:41:15 + ********************************************************************************************************************************** + + SHA1: 9e8077add272b0f3cad6f7df79ec5211205f459d + ********************************************************************************************************************************** + + THRESHOLDS: + + ZERO = 1.00D-12 ONEINT = 1.00D-16 TWOINT = 1.00D-16 PREFAC = 1.00D-14 LOCALI = 1.00D-09 EORDER = 1.00D-04 + ENERGY = 1.00D-12 ETEST = 0.00D+00 EDENS = 0.00D+00 THRDEDEF= 1.00D-06 GRADIENT= 1.00D-02 STEP = 1.00D-03 + ORBITAL = 1.00D-10 CIVEC = 1.00D-05 COEFF = 1.00D-04 PRINTCI = 5.00D-02 PUNCHCI = 9.90D+01 OPTGRAD = 1.00D-06 + OPTENERG= 1.00D-06 OPTSTEP = 3.00D-04 THRGRAD = 1.00D-10 COMPRESS= 1.00D-13 VARMIN = 1.00D-07 VARMAX = 1.00D-03 + THRDOUB = 0.00D+00 THRDIV = 1.00D-05 THRRED = 1.00D-07 THRPSP = 1.00D+00 THRDC = 1.00D-10 THRCS = 1.00D-10 + THRNRM = 1.00D-08 THREQ = 0.00D+00 THRDE = 1.00D+00 THRREF = 1.00D-05 SPARFAC = 1.00D+00 THRDLP = 1.00D-07 + THRDIA = 1.00D-10 THRDLS = 1.00D-07 THRGPS = 0.00D+00 THRKEX = 0.00D+00 THRDIS = 2.00D-01 THRVAR = 1.00D-10 + THRLOC = 1.00D-06 THRGAP = 1.00D-06 THRLOCT = -1.00D+00 THRGAPT = -1.00D+00 THRORB = 1.00D-06 THRMLTP = 0.00D+00 + THRCPQCI= 1.00D-10 KEXTA = 0.00D+00 THRCOARS= 0.00D+00 SYMTOL = 1.00D-06 GRADTOL = 1.00D-06 THROVL = 1.00D-08 + THRORTH = 1.00D-08 GRID = 1.00D-06 GRIDMAX = 1.00D-03 DTMAX = 0.00D+00 + + SETTING GEOMTYP = XYZ + ZUNIT=BOHR + + + Variable memory set to 1000000000 words, buffer space 230000 words + + SETTING BASIS = CC-PVTZ + + + Recomputing integrals since basis changed + + + Using spherical harmonics + + Library entry C S cc-pVTZ selected for orbital group 1 + Library entry C P cc-pVTZ selected for orbital group 1 + Library entry C D cc-pVTZ selected for orbital group 1 + Library entry C F cc-pVTZ selected for orbital group 1 + Library entry O S cc-pVTZ selected for orbital group 2 + Library entry O P cc-pVTZ selected for orbital group 2 + Library entry O D cc-pVTZ selected for orbital group 2 + Library entry O F cc-pVTZ selected for orbital group 2 + Library entry H S cc-pVTZ selected for orbital group 3 + Library entry H P cc-pVTZ selected for orbital group 3 + Library entry H D cc-pVTZ selected for orbital group 3 + +1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 + + Geometry written to block 1 of record 700 + + + Point group C1 + + + + ATOMIC COORDINATES + + NR ATOM CHARGE X Y Z + + 1 C 6.00 -1.374338771 -0.022835005 -0.000000015 + 2 O 8.00 1.306572853 0.122063239 -0.000000735 + 3 H 1.00 -2.075038813 1.911646913 -0.000075135 + 4 H 1.00 -2.110861005 -0.982176759 1.678568424 + 5 H 1.00 -2.110852816 -0.982315156 -1.678499964 + 6 H 1.00 1.940794391 -1.576515352 -0.000000984 + + Bond lengths in Bohr (Angstrom) + + 1-2 2.684824508 1-3 2.057474385 1-4 2.068911213 1-5 2.068916910 2-6 1.813120566 + ( 1.420747940) ( 1.088768553) ( 1.094820661) ( 1.094823676) ( 0.959462081) + + Bond angles + + 1-2-6 107.38109236 2-1-3 106.81747114 2-1-4 112.36476534 2-1-5 112.36465224 + + 3-1-4 108.34668462 3-1-5 108.34693408 4-1-5 108.44857453 + + NUCLEAR CHARGE: 18 + NUMBER OF PRIMITIVE AOS: 162 + NUMBER OF SYMMETRY AOS: 148 + NUMBER OF CONTRACTIONS: 116 ( 116A ) + NUMBER OF CORE ORBITALS: 2 ( 2A ) + NUMBER OF VALENCE ORBITALS: 12 ( 12A ) + + + NUCLEAR REPULSION ENERGY 40.30828030 + + + Eigenvalues of metric + + 1 0.133E-02 0.180E-02 0.191E-02 0.235E-02 0.330E-02 0.461E-02 0.738E-02 0.100E-01 + + + Contracted 2-electron integrals neglected if value below 1.0D-16 + AO integral compression algorithm 1 Integral accuracy 1.0D-16 + + 196.346 MB (compressed) written to integral file ( 92.1%) + + Node minimum: 196.346 MB, node maximum: 196.346 MB + + + NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 23028291. BUFFER LENGTH: 32768 + NUMBER OF SEGMENTS: 2 SEGMENT LENGTH: 15997996 RECORD LENGTH: 524288 + + Memory used in sort: 16.56 MW + + SORT1 READ 26631627. AND WROTE 22813218. INTEGRALS IN 67 RECORDS. CPU TIME: 0.21 SEC, REAL TIME: 0.35 SEC + SORT2 READ 22813218. AND WROTE 23028291. INTEGRALS IN 749 RECORDS. CPU TIME: 0.19 SEC, REAL TIME: 0.28 SEC + + FILE SIZES: FILE 1: 175.9 MBYTE, FILE 4: 281.1 MBYTE, TOTAL: 456.9 MBYTE + + OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 + + + ********************************************************************************************************************************** + DATASETS * FILE NREC LENGTH (MB) RECORD NAMES + 1 19 176.04 500 610 700 900 950 970 1000 129 960 1100 + VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S + 1400 1410 1200 1210 1080 1600 1650 1300 1700 + T V H0 H01 AOSYM SMH MOLCAS ERIS OPER + + PROGRAMS * TOTAL INT + CPU TIMES * 1.34 1.30 + REAL TIME * 1.84 SEC + DISK USED * 653.92 MB + GA USED * 0.00 MB (max) 0.00 MB (current) + ********************************************************************************************************************************** + +1PROGRAM * RHF-SCF (CLOSED SHELL) Authors: W. Meyer, H.-J. Werner + + + NUMBER OF ELECTRONS: 9+ 9- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet + CONVERGENCE THRESHOLDS: 1.00E-10 (Density) 1.00E-13 (Energy) + MAX. NUMBER OF ITERATIONS: 200 + INTERPOLATION TYPE: DIIS + INTERPOLATION STEPS: 2 (START) 1 (STEP) + LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) + + + + Orbital guess generated from atomic densities. Full valence occupancy: 14 + + Molecular orbital dump at record 2100.2 + + ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS + 1 0.000D+00 0.000D+00 -115.05316556 164.436395 -0.48601 -0.90639 -0.00000 0 + 2 0.000D+00 0.474D-02 -115.08148130 161.988364 -0.29794 -0.50189 -0.00000 1 + 3 0.784D-02 0.254D-02 -115.08856233 163.158256 -0.38973 -0.59977 -0.00000 2 + 4 0.257D-02 0.497D-03 -115.08906947 163.002718 -0.38280 -0.59373 -0.00000 3 + 5 0.686D-03 0.982D-04 -115.08910044 163.009836 -0.38642 -0.58898 -0.00000 4 + 6 0.186D-03 0.186D-04 -115.08910180 163.008420 -0.38682 -0.58897 -0.00000 5 + 7 0.479D-04 0.394D-05 -115.08910186 163.007504 -0.38701 -0.58876 -0.00000 6 + 8 0.910D-05 0.119D-05 -115.08910186 163.007969 -0.38704 -0.58874 -0.00000 7 + 9 0.233D-05 0.323D-06 -115.08910186 163.007864 -0.38705 -0.58873 -0.00000 6 + 10 0.767D-06 0.596D-07 -115.08910186 163.007875 -0.38705 -0.58873 -0.00000 6 + 11 0.158D-06 0.150D-07 -115.08910186 163.007878 -0.38705 -0.58873 -0.00000 6 + 12 0.298D-07 0.631D-08 -115.08910186 163.007876 -0.38705 -0.58873 -0.00000 7 + 13 0.111D-07 0.171D-08 -115.08910186 163.007877 -0.38705 -0.58873 -0.00000 7 + 14 0.347D-08 0.353D-09 -115.08910186 163.007877 -0.38705 -0.58873 -0.00000 7 + 15 0.848D-09 0.903D-10 -115.08910186 163.007877 -0.38705 -0.58873 -0.00000 7 + 16 0.183D-09 0.225D-10 -115.08910186 163.007877 -0.38705 -0.58873 -0.00000 7 + 17 0.516D-10 0.973D-11 -115.08910186 163.007877 -0.38705 -0.58873 -0.00000 0 + + Final occupancy: 9 + + !RHF STATE 1.1 Energy -115.089101863621 + Nuclear energy 40.30828030 + One-electron energy -236.90132046 + Two-electron energy 81.50393829 + Virial quotient -1.00128838 + !RHF STATE 1.1 Dipole moment -0.38705281 -0.58872549 -0.00000037 + Dipole moment /Debye -0.98372569 -1.49629294 -0.00000095 + + Orbital energies: + + 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 + -20.552726 -11.269771 -1.354202 -0.923077 -0.688212 -0.617224 -0.590025 -0.502502 -0.448984 0.138356 + + 11.1 + 0.178623 + + + ********************************************************************************************************************************** + DATASETS * FILE NREC LENGTH (MB) RECORD NAMES + 1 19 176.04 500 610 700 900 950 970 1000 129 960 1100 + VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S + 1400 1410 1200 1210 1080 1600 1650 1300 1700 + T V H0 H01 AOSYM SMH MOLCAS ERIS OPER + + 2 3 0.63 700 1000 2100 + GEOM BASIS RHF + + PROGRAMS * TOTAL RHF INT + CPU TIMES * 3.59 2.25 1.30 + REAL TIME * 4.42 SEC + DISK USED * 653.92 MB + GA USED * 0.00 MB (max) 0.00 MB (current) + ********************************************************************************************************************************** + + +1PROGRAM * CCSD (Closed-shell coupled cluster) Authors: C. Hampel, H.-J. Werner, 1991, M. Deegan, P.J. Knowles, 1992 + + + Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-12 + + CCSD(T) terms to be evaluated (factor= 1.000) + + + Number of core orbitals: 2 ( 2 ) + Number of closed-shell orbitals: 7 ( 7 ) + Number of external orbitals: 107 ( 107 ) + + Molecular orbitals read from record 2100.2 Type=RHF/CANONICAL (state 1.1) + + Number of N-1 electron functions: 7 + Number of N-2 electron functions: 28 + Number of singly external CSFs: 749 + Number of doubly external CSFs: 280875 + Total number of CSFs: 281625 + + Length of J-op integral file: 0.00 MB + Length of K-op integral file: 0.96 MB + Length of 3-ext integral record: 0.00 MB + + Memory could be reduced to 12.77 Mwords without degradation in triples + + Integral transformation finished. Total CPU: 0.46 sec, npass= 1 Memory used: 7.23 MW + + Reference energy: -115.08910186 + + MP2 singlet pair energy: -0.28103514 + MP2 triplet pair energy: -0.14730956 + MP2 correlation energy: -0.42834470 + MP2 total energy: -115.51744657 + + SCS-MP2 correlation energy: -0.42890145 (PS= 1.200000 PT= 0.333333) + SCS-MP2 total energy: -115.51800332 + + ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME + 1 1.11803717 -0.44562734 -115.53472920 -0.01728263 -0.00693081 0.12D-02 0.18D-02 1 1 0.99 + 2 1.12591936 -0.44681218 -115.53591405 -0.00118485 -0.00944972 0.16D-04 0.22D-03 2 2 1.56 + 3 1.12851151 -0.44688880 -115.53599067 -0.00007662 -0.00178389 0.76D-05 0.10D-04 3 3 2.14 + 4 1.12915185 -0.44689020 -115.53599207 -0.00000140 -0.00033304 0.35D-06 0.84D-06 4 4 2.71 + 5 1.12925742 -0.44689204 -115.53599390 -0.00000183 -0.00003996 0.11D-06 0.65D-07 5 5 3.28 + 6 1.12928242 -0.44688987 -115.53599173 0.00000217 -0.00000746 0.18D-07 0.50D-08 6 6 3.85 + 7 1.12928601 -0.44688977 -115.53599164 0.00000009 -0.00000027 0.26D-08 0.90D-09 6 2 4.43 + 8 1.12928735 -0.44688972 -115.53599159 0.00000005 0.00000002 0.42D-09 0.11D-09 6 1 5.00 + 9 1.12928809 -0.44688967 -115.53599153 0.00000005 -0.00000003 0.28D-10 0.17D-10 6 3 5.58 + 10 1.12928816 -0.44688969 -115.53599155 -0.00000002 0.00000007 0.25D-11 0.19D-11 6 4 6.16 + 11 1.12928803 -0.44688969 -115.53599156 -0.00000001 0.00000011 0.23D-12 0.12D-12 6 6 6.74 + 12 1.12928801 -0.44688970 -115.53599156 -0.00000000 0.00000001 0.27D-13 0.11D-13 6 5 7.32 + 13 1.12928801 -0.44688970 -115.53599156 -0.00000000 -0.00000000 0.56D-14 0.17D-14 6 2 7.90 + 14 1.12928801 -0.44688970 -115.53599156 0.00000000 -0.00000000 0.43D-15 0.14D-15 6 1 8.48 + 15 1.12928801 -0.44688970 -115.53599156 -0.00000000 -0.00000000 0.62D-16 0.28D-16 6 3 9.06 + 16 1.12928801 -0.44688970 -115.53599156 0.00000000 0.00000000 0.18D-16 0.33D-17 6 4 9.64 + 17 1.12928801 -0.44688970 -115.53599156 -0.00000000 0.00000000 0.12D-17 0.72D-18 6 5 10.22 + 18 1.12928801 -0.44688970 -115.53599156 -0.00000000 0.00000000 0.93D-19 0.45D-19 6 6 10.79 + 19 1.12928801 -0.44688970 -115.53599156 0.00000000 -0.00000000 0.19D-19 0.98D-20 6 2 11.36 + 20 1.12928801 -0.44688970 -115.53599156 0.00000000 -0.00000000 0.13D-20 0.73D-21 6 1 11.94 + + Norm of t1 vector: 0.04469993 S-energy: -0.00000000 T1 diagnostic: 0.00844749 + D1 diagnostic: 0.01722450 + + + Total CPU time for triples: 5.97 sec + + + RESULTS + ======= + + Reference energy -115.089101863621 + CCSD singlet pair energy -0.313141734464 + CCSD triplet pair energy -0.133747962586 + CCSD correlation energy -0.446889697053 + + Triples (T) contribution -0.014791634182 + Total correlation energy -0.461681331235 + + CCSD total energy -115.535991560674 + CCSD[T] energy -115.551249550221 + CCSD-T energy -115.550517490416 + !CCSD(T) total energy -115.550783194856 + + Timing summary (sec): + + STEP CPU(USER) SYS CPU(TOT) WALL + Transformation 0.47 0.07 0.54 0.53 + CCSD iterations 11.47 0.60 12.07 12.12 + Triples 5.97 0.12 6.09 6.09 + + Program statistics: + + Available memory in ccsd: 999999704 + Min. memory needed in ccsd: 915605 + Max. memory used in ccsd: 1141922 + Max. memory used in cckext: 874802 (20 integral passes) + + + + ********************************************************************************************************************************** + DATASETS * FILE NREC LENGTH (MB) RECORD NAMES + 1 20 215.44 500 610 700 900 950 970 1000 129 960 1100 + VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S + 1400 1410 1200 1210 1080 1600 1650 1300 1700 1380 + T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP + + 2 3 0.63 700 1000 2100 + GEOM BASIS RHF + + PROGRAMS * TOTAL CCSD(T) RHF INT + CPU TIMES * 21.51 17.91 2.25 1.30 + REAL TIME * 23.19 SEC + DISK USED * 653.92 MB + GA USED * 0.00 MB (max) 0.00 MB (current) + ********************************************************************************************************************************** + + CCSD(T) RHF-SCF + -115.55078319 -115.08910186 + ********************************************************************************************************************************** + Variable memory released diff --git a/examples/2_Methanol/molpro/CMA1/init_nosow/Disps/18/input.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/Disps/18/input.dat new file mode 100644 index 00000000..e79a694e --- /dev/null +++ b/examples/2_Methanol/molpro/CMA1/init_nosow/Disps/18/input.dat @@ -0,0 +1,20 @@ +*** Optimization of min3 +memory,1000,m +gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 +geomtyp=xyz + + bohr + geometry = { + 6 + arbitrary comment + C -1.3763366364 -0.0250098991 -0.0000008000 + O 1.3051497976 0.1205045904 -0.0000000148 + H -2.0778650084 1.9059263213 -0.0000787491 + H -2.1075808430 -0.9769155436 1.6766318145 + H -2.1075703997 -0.9770475588 -1.6765584138 + H 1.9404789300 -1.5775900302 -0.0000022468 +} + +basis=cc-pvtz +{rhf;maxit,200} +{ccsd(t);maxit,200} diff --git a/examples/2_Methanol/molpro/CMA1/init_nosow/Disps/18/output.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/Disps/18/output.dat new file mode 100644 index 00000000..935ea8e5 --- /dev/null +++ b/examples/2_Methanol/molpro/CMA1/init_nosow/Disps/18/output.dat @@ -0,0 +1,380 @@ + + Primary working directories : /tmp/601556.18.gen6.q + Secondary working directories : /tmp/601556.18.gen6.q + Wavefunction directory : /home/vulcan/mel64643/wfu/ + Main file repository : /tmp/601556.18.gen6.q/ + + ARCHNAME : Linux/x86_64 + FC : /opt/intel/compilers_and_libraries_2016.1.150/linux/bin/intel64/ifort + FCVERSION : 16.0.1 + BLASLIB : -mkl + id : ccgc + + Nodes nprocs + n083 1 + ga_uses_ma=false, calling ma_init with nominal heap. + GA-space will be limited to 8.0 MW (determined by -G option) + + Using customized tuning parameters: mindgm=10; mindgv=16; mindgc=4; mindgr=1; noblas=0; mincuda=1000; minvec=7 + default implementation of scratch files=df + + ***,Optimization of min3 + memory,1000,m + gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 + geomtyp=xyz + + bohr + geometry = { + 6 + arbitrary comment + C -1.3763366364 -0.0250098991 -0.0000008000 + O 1.3051497976 0.1205045904 -0.0000000148 + H -2.0778650084 1.9059263213 -0.0000787491 + H -2.1075808430 -0.9769155436 1.6766318145 + H -2.1075703997 -0.9770475588 -1.6765584138 + H 1.9404789300 -1.5775900302 -0.0000022468 + } + + basis=cc-pvtz + {rhf;maxit,200} + {ccsd(t);maxit,200} + + Variables initialized (661), CPU time= 0.01 sec + Commands initialized (458), CPU time= 0.00 sec, 486 directives. + Default parameters read. Elapsed time= 0.04 sec + + Checking input... + Passed +1 + + + *** PROGRAM SYSTEM MOLPRO *** + Copyright, University College Cardiff Consultants Limited, 2008 + + Version 2010.1 linked May 16 2016 07:17:05 + + + ********************************************************************************************************************************** + LABEL * Optimization of min3 + Linux-4.4.3/n083(x86_64) 64 bit mpp version DATE: 06-Nov-21 TIME: 15:41:46 + ********************************************************************************************************************************** + + SHA1: 9e8077add272b0f3cad6f7df79ec5211205f459d + ********************************************************************************************************************************** + + THRESHOLDS: + + ZERO = 1.00D-12 ONEINT = 1.00D-16 TWOINT = 1.00D-16 PREFAC = 1.00D-14 LOCALI = 1.00D-09 EORDER = 1.00D-04 + ENERGY = 1.00D-12 ETEST = 0.00D+00 EDENS = 0.00D+00 THRDEDEF= 1.00D-06 GRADIENT= 1.00D-02 STEP = 1.00D-03 + ORBITAL = 1.00D-10 CIVEC = 1.00D-05 COEFF = 1.00D-04 PRINTCI = 5.00D-02 PUNCHCI = 9.90D+01 OPTGRAD = 1.00D-06 + OPTENERG= 1.00D-06 OPTSTEP = 3.00D-04 THRGRAD = 1.00D-10 COMPRESS= 1.00D-13 VARMIN = 1.00D-07 VARMAX = 1.00D-03 + THRDOUB = 0.00D+00 THRDIV = 1.00D-05 THRRED = 1.00D-07 THRPSP = 1.00D+00 THRDC = 1.00D-10 THRCS = 1.00D-10 + THRNRM = 1.00D-08 THREQ = 0.00D+00 THRDE = 1.00D+00 THRREF = 1.00D-05 SPARFAC = 1.00D+00 THRDLP = 1.00D-07 + THRDIA = 1.00D-10 THRDLS = 1.00D-07 THRGPS = 0.00D+00 THRKEX = 0.00D+00 THRDIS = 2.00D-01 THRVAR = 1.00D-10 + THRLOC = 1.00D-06 THRGAP = 1.00D-06 THRLOCT = -1.00D+00 THRGAPT = -1.00D+00 THRORB = 1.00D-06 THRMLTP = 0.00D+00 + THRCPQCI= 1.00D-10 KEXTA = 0.00D+00 THRCOARS= 0.00D+00 SYMTOL = 1.00D-06 GRADTOL = 1.00D-06 THROVL = 1.00D-08 + THRORTH = 1.00D-08 GRID = 1.00D-06 GRIDMAX = 1.00D-03 DTMAX = 0.00D+00 + + SETTING GEOMTYP = XYZ + ZUNIT=BOHR + + + Variable memory set to 1000000000 words, buffer space 230000 words + + SETTING BASIS = CC-PVTZ + + + Recomputing integrals since basis changed + + + Using spherical harmonics + + Library entry C S cc-pVTZ selected for orbital group 1 + Library entry C P cc-pVTZ selected for orbital group 1 + Library entry C D cc-pVTZ selected for orbital group 1 + Library entry C F cc-pVTZ selected for orbital group 1 + Library entry O S cc-pVTZ selected for orbital group 2 + Library entry O P cc-pVTZ selected for orbital group 2 + Library entry O D cc-pVTZ selected for orbital group 2 + Library entry O F cc-pVTZ selected for orbital group 2 + Library entry H S cc-pVTZ selected for orbital group 3 + Library entry H P cc-pVTZ selected for orbital group 3 + Library entry H D cc-pVTZ selected for orbital group 3 + +1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 + + Geometry written to block 1 of record 700 + + + Point group C1 + + + + ATOMIC COORDINATES + + NR ATOM CHARGE X Y Z + + 1 C 6.00 -1.376336636 -0.025009899 -0.000000800 + 2 O 8.00 1.305149798 0.120504590 -0.000000015 + 3 H 1.00 -2.077865008 1.905926321 -0.000078749 + 4 H 1.00 -2.107580843 -0.976915544 1.676631815 + 5 H 1.00 -2.107570400 -0.977047559 -1.676558414 + 6 H 1.00 1.940478930 -1.577590030 -0.000002247 + + Bond lengths in Bohr (Angstrom) + + 1-2 2.685431802 1-3 2.054423703 1-4 2.062023125 1-5 2.062019388 2-6 1.813055004 + ( 1.421069306) ( 1.087154201) ( 1.091175642) ( 1.091173664) ( 0.959427387) + + Bond angles + + 1-2-6 107.40676596 2-1-3 106.86040132 2-1-4 112.27905614 2-1-5 112.27902981 + + 3-1-4 108.22956532 3-1-5 108.22961179 4-1-5 108.79656930 + + NUCLEAR CHARGE: 18 + NUMBER OF PRIMITIVE AOS: 162 + NUMBER OF SYMMETRY AOS: 148 + NUMBER OF CONTRACTIONS: 116 ( 116A ) + NUMBER OF CORE ORBITALS: 2 ( 2A ) + NUMBER OF VALENCE ORBITALS: 12 ( 12A ) + + + NUCLEAR REPULSION ENERGY 40.33753250 + + + Eigenvalues of metric + + 1 0.132E-02 0.179E-02 0.189E-02 0.235E-02 0.328E-02 0.460E-02 0.737E-02 0.100E-01 + + + Contracted 2-electron integrals neglected if value below 1.0D-16 + AO integral compression algorithm 1 Integral accuracy 1.0D-16 + + 196.346 MB (compressed) written to integral file ( 92.2%) + + Node minimum: 196.346 MB, node maximum: 196.346 MB + + + NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 23028291. BUFFER LENGTH: 32768 + NUMBER OF SEGMENTS: 2 SEGMENT LENGTH: 15997996 RECORD LENGTH: 524288 + + Memory used in sort: 16.56 MW + + SORT1 READ 26631627. AND WROTE 22813252. INTEGRALS IN 67 RECORDS. CPU TIME: 0.21 SEC, REAL TIME: 0.35 SEC + SORT2 READ 22813252. AND WROTE 23028291. INTEGRALS IN 749 RECORDS. CPU TIME: 0.19 SEC, REAL TIME: 0.28 SEC + + FILE SIZES: FILE 1: 176.0 MBYTE, FILE 4: 281.1 MBYTE, TOTAL: 457.0 MBYTE + + OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 + + + ********************************************************************************************************************************** + DATASETS * FILE NREC LENGTH (MB) RECORD NAMES + 1 19 176.14 500 610 700 900 950 970 1000 129 960 1100 + VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S + 1400 1410 1200 1210 1080 1600 1650 1300 1700 + T V H0 H01 AOSYM SMH MOLCAS ERIS OPER + + PROGRAMS * TOTAL INT + CPU TIMES * 1.34 1.30 + REAL TIME * 1.84 SEC + DISK USED * 654.02 MB + GA USED * 0.00 MB (max) 0.00 MB (current) + ********************************************************************************************************************************** + +1PROGRAM * RHF-SCF (CLOSED SHELL) Authors: W. Meyer, H.-J. Werner + + + NUMBER OF ELECTRONS: 9+ 9- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet + CONVERGENCE THRESHOLDS: 1.00E-10 (Density) 1.00E-13 (Energy) + MAX. NUMBER OF ITERATIONS: 200 + INTERPOLATION TYPE: DIIS + INTERPOLATION STEPS: 2 (START) 1 (STEP) + LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) + + + + Orbital guess generated from atomic densities. Full valence occupancy: 14 + + Molecular orbital dump at record 2100.2 + + ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS + 1 0.000D+00 0.000D+00 -115.05329274 164.498827 -0.48659 -0.90483 -0.00000 0 + 2 0.000D+00 0.474D-02 -115.08160374 162.043851 -0.30038 -0.50223 -0.00000 1 + 3 0.784D-02 0.254D-02 -115.08865945 163.215446 -0.39188 -0.60000 -0.00000 2 + 4 0.257D-02 0.498D-03 -115.08916657 163.059948 -0.38511 -0.59405 -0.00000 3 + 5 0.687D-03 0.981D-04 -115.08919752 163.066742 -0.38881 -0.58936 -0.00000 4 + 6 0.186D-03 0.186D-04 -115.08919888 163.065507 -0.38923 -0.58937 -0.00000 5 + 7 0.480D-04 0.399D-05 -115.08919894 163.064511 -0.38943 -0.58916 -0.00000 6 + 8 0.912D-05 0.124D-05 -115.08919894 163.064993 -0.38946 -0.58913 -0.00000 7 + 9 0.242D-05 0.327D-06 -115.08919894 163.064892 -0.38947 -0.58912 -0.00000 6 + 10 0.784D-06 0.601D-07 -115.08919894 163.064902 -0.38948 -0.58912 -0.00000 6 + 11 0.160D-06 0.153D-07 -115.08919894 163.064906 -0.38948 -0.58912 -0.00000 6 + 12 0.301D-07 0.647D-08 -115.08919894 163.064904 -0.38948 -0.58912 -0.00000 7 + 13 0.114D-07 0.174D-08 -115.08919894 163.064904 -0.38948 -0.58912 -0.00000 7 + 14 0.355D-08 0.357D-09 -115.08919894 163.064904 -0.38948 -0.58912 -0.00000 7 + 15 0.862D-09 0.914D-10 -115.08919894 163.064904 -0.38948 -0.58912 -0.00000 7 + 16 0.185D-09 0.230D-10 -115.08919894 163.064904 -0.38948 -0.58912 -0.00000 7 + 17 0.521D-10 0.771D-11 -115.08919894 163.064904 -0.38948 -0.58912 -0.00000 7 + 18 0.156D-10 0.160D-11 -115.08919894 163.064904 -0.38948 -0.58912 -0.00000 7 + 19 0.308D-11 0.506D-12 -115.08919894 163.064904 -0.38948 -0.58912 -0.00000 7 + 20 0.122D-11 0.164D-12 -115.08919894 163.064904 -0.38948 -0.58912 -0.00000 0 + + Final occupancy: 9 + + !RHF STATE 1.1 Energy -115.089198942155 + Nuclear energy 40.33753250 + One-electron energy -236.95918343 + Two-electron energy 81.53245198 + Virial quotient -1.00117887 + !RHF STATE 1.1 Dipole moment -0.38947884 -0.58911907 -0.00000335 + Dipole moment /Debye -0.98989162 -1.49729325 -0.00000850 + + Orbital energies: + + 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 + -20.552405 -11.268650 -1.353887 -0.924008 -0.688031 -0.618327 -0.590037 -0.502378 -0.449418 0.138488 + + 11.1 + 0.178734 + + + ********************************************************************************************************************************** + DATASETS * FILE NREC LENGTH (MB) RECORD NAMES + 1 19 176.14 500 610 700 900 950 970 1000 129 960 1100 + VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S + 1400 1410 1200 1210 1080 1600 1650 1300 1700 + T V H0 H01 AOSYM SMH MOLCAS ERIS OPER + + 2 3 0.63 700 1000 2100 + GEOM BASIS RHF + + PROGRAMS * TOTAL RHF INT + CPU TIMES * 3.96 2.62 1.30 + REAL TIME * 4.83 SEC + DISK USED * 654.02 MB + GA USED * 0.00 MB (max) 0.00 MB (current) + ********************************************************************************************************************************** + + +1PROGRAM * CCSD (Closed-shell coupled cluster) Authors: C. Hampel, H.-J. Werner, 1991, M. Deegan, P.J. Knowles, 1992 + + + Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-12 + + CCSD(T) terms to be evaluated (factor= 1.000) + + + Number of core orbitals: 2 ( 2 ) + Number of closed-shell orbitals: 7 ( 7 ) + Number of external orbitals: 107 ( 107 ) + + Molecular orbitals read from record 2100.2 Type=RHF/CANONICAL (state 1.1) + + Number of N-1 electron functions: 7 + Number of N-2 electron functions: 28 + Number of singly external CSFs: 749 + Number of doubly external CSFs: 280875 + Total number of CSFs: 281625 + + Length of J-op integral file: 0.00 MB + Length of K-op integral file: 0.96 MB + Length of 3-ext integral record: 0.00 MB + + Memory could be reduced to 12.77 Mwords without degradation in triples + + Integral transformation finished. Total CPU: 0.46 sec, npass= 1 Memory used: 7.23 MW + + Reference energy: -115.08919894 + + MP2 singlet pair energy: -0.28096808 + MP2 triplet pair energy: -0.14730196 + MP2 correlation energy: -0.42827004 + MP2 total energy: -115.51746898 + + SCS-MP2 correlation energy: -0.42881625 (PS= 1.200000 PT= 0.333333) + SCS-MP2 total energy: -115.51801519 + + ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME + 1 1.11786023 -0.44554361 -115.53474255 -0.01727357 -0.00694506 0.12D-02 0.18D-02 1 1 0.99 + 2 1.12571080 -0.44672289 -115.53592183 -0.00117928 -0.00943084 0.16D-04 0.21D-03 2 2 1.56 + 3 1.12828482 -0.44679832 -115.53599726 -0.00007543 -0.00177500 0.75D-05 0.10D-04 3 3 2.14 + 4 1.12892055 -0.44679974 -115.53599868 -0.00000142 -0.00033101 0.35D-06 0.83D-06 4 4 2.71 + 5 1.12902528 -0.44680150 -115.53600045 -0.00000177 -0.00003971 0.11D-06 0.65D-07 5 5 3.29 + 6 1.12905011 -0.44679933 -115.53599827 0.00000217 -0.00000741 0.18D-07 0.50D-08 6 6 3.87 + 7 1.12905369 -0.44679924 -115.53599819 0.00000009 -0.00000026 0.26D-08 0.89D-09 6 2 4.46 + 8 1.12905504 -0.44679919 -115.53599813 0.00000005 0.00000002 0.42D-09 0.11D-09 6 1 5.04 + 9 1.12905577 -0.44679914 -115.53599808 0.00000005 -0.00000003 0.28D-10 0.17D-10 6 3 5.61 + 10 1.12905585 -0.44679916 -115.53599810 -0.00000002 0.00000007 0.25D-11 0.18D-11 6 4 6.19 + 11 1.12905572 -0.44679916 -115.53599810 -0.00000001 0.00000011 0.23D-12 0.12D-12 6 6 6.77 + 12 1.12905570 -0.44679917 -115.53599811 -0.00000000 0.00000001 0.27D-13 0.11D-13 6 5 7.34 + 13 1.12905570 -0.44679917 -115.53599811 -0.00000000 -0.00000000 0.56D-14 0.17D-14 6 2 7.93 + 14 1.12905570 -0.44679917 -115.53599811 0.00000000 -0.00000000 0.43D-15 0.14D-15 6 1 8.51 + 15 1.12905570 -0.44679917 -115.53599811 -0.00000000 -0.00000000 0.62D-16 0.27D-16 6 3 9.09 + 16 1.12905570 -0.44679917 -115.53599811 0.00000000 0.00000000 0.18D-16 0.33D-17 6 4 9.66 + 17 1.12905570 -0.44679917 -115.53599811 -0.00000000 0.00000000 0.12D-17 0.72D-18 6 5 10.24 + 18 1.12905570 -0.44679917 -115.53599811 -0.00000000 0.00000000 0.93D-19 0.45D-19 6 6 10.82 + 19 1.12905570 -0.44679917 -115.53599811 0.00000000 -0.00000000 0.19D-19 0.98D-20 6 2 11.41 + 20 1.12905570 -0.44679917 -115.53599811 0.00000000 -0.00000000 0.13D-20 0.74D-21 6 1 11.98 + + Norm of t1 vector: 0.04462144 S-energy: -0.00000000 T1 diagnostic: 0.00843266 + D1 diagnostic: 0.01725531 + + + Total CPU time for triples: 5.97 sec + + + RESULTS + ======= + + Reference energy -115.089198942155 + CCSD singlet pair energy -0.313033412106 + CCSD triplet pair energy -0.133765753592 + CCSD correlation energy -0.446799165698 + + Triples (T) contribution -0.014771596073 + Total correlation energy -0.461570761772 + + CCSD total energy -115.535998107853 + CCSD[T] energy -115.551234075867 + CCSD-T energy -115.550504922819 + !CCSD(T) total energy -115.550769703927 + + Timing summary (sec): + + STEP CPU(USER) SYS CPU(TOT) WALL + Transformation 0.47 0.06 0.53 0.53 + CCSD iterations 11.51 0.57 12.08 12.13 + Triples 5.97 0.12 6.09 6.09 + + Program statistics: + + Available memory in ccsd: 999999704 + Min. memory needed in ccsd: 915605 + Max. memory used in ccsd: 1141922 + Max. memory used in cckext: 874802 (20 integral passes) + + + + ********************************************************************************************************************************** + DATASETS * FILE NREC LENGTH (MB) RECORD NAMES + 1 20 215.54 500 610 700 900 950 970 1000 129 960 1100 + VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S + 1400 1410 1200 1210 1080 1600 1650 1300 1700 1380 + T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP + + 2 3 0.63 700 1000 2100 + GEOM BASIS RHF + + PROGRAMS * TOTAL CCSD(T) RHF INT + CPU TIMES * 21.93 17.97 2.62 1.30 + REAL TIME * 23.60 SEC + DISK USED * 654.02 MB + GA USED * 0.00 MB (max) 0.00 MB (current) + ********************************************************************************************************************************** + + CCSD(T) RHF-SCF + -115.55076970 -115.08919894 + ********************************************************************************************************************************** + Variable memory released diff --git a/examples/2_Methanol/molpro/CMA1/init_nosow/Disps/19/input.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/Disps/19/input.dat new file mode 100644 index 00000000..60c5ff18 --- /dev/null +++ b/examples/2_Methanol/molpro/CMA1/init_nosow/Disps/19/input.dat @@ -0,0 +1,20 @@ +*** Optimization of min3 +memory,1000,m +gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 +geomtyp=xyz + + bohr + geometry = { + 6 + arbitrary comment + C -1.3738088211 -0.0235439158 0.0000015010 + O 1.3068835720 0.1208981409 0.0000006165 + H -2.0778827702 1.9132991726 -0.0000810791 + H -2.1103954287 -0.9816298156 1.6873151563 + H -2.1103918265 -0.9817602664 -1.6872442360 + H 1.9418711145 -1.5773954356 -0.0000003687 +} + +basis=cc-pvtz +{rhf;maxit,200} +{ccsd(t);maxit,200} diff --git a/examples/2_Methanol/molpro/CMA1/init_nosow/Disps/19/output.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/Disps/19/output.dat new file mode 100644 index 00000000..c3a839da --- /dev/null +++ b/examples/2_Methanol/molpro/CMA1/init_nosow/Disps/19/output.dat @@ -0,0 +1,384 @@ + + Primary working directories : /tmp/601556.19.gen6.q + Secondary working directories : /tmp/601556.19.gen6.q + Wavefunction directory : /home/vulcan/mel64643/wfu/ + Main file repository : /tmp/601556.19.gen6.q/ + + ARCHNAME : Linux/x86_64 + FC : /opt/intel/compilers_and_libraries_2016.1.150/linux/bin/intel64/ifort + FCVERSION : 16.0.1 + BLASLIB : -mkl + id : ccgc + + Nodes nprocs + n090 1 + ga_uses_ma=false, calling ma_init with nominal heap. + GA-space will be limited to 8.0 MW (determined by -G option) + + Using customized tuning parameters: mindgm=10; mindgv=16; mindgc=4; mindgr=1; noblas=0; mincuda=1000; minvec=7 + default implementation of scratch files=df + + ***,Optimization of min3 + memory,1000,m + gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 + geomtyp=xyz + + bohr + geometry = { + 6 + arbitrary comment + C -1.3738088211 -0.0235439158 0.0000015010 + O 1.3068835720 0.1208981409 0.0000006165 + H -2.0778827702 1.9132991726 -0.0000810791 + H -2.1103954287 -0.9816298156 1.6873151563 + H -2.1103918265 -0.9817602664 -1.6872442360 + H 1.9418711145 -1.5773954356 -0.0000003687 + } + + basis=cc-pvtz + {rhf;maxit,200} + {ccsd(t);maxit,200} + + Variables initialized (661), CPU time= 0.01 sec + Commands initialized (458), CPU time= 0.00 sec, 486 directives. + Default parameters read. Elapsed time= 0.05 sec + + Checking input... + Passed +1 + + + *** PROGRAM SYSTEM MOLPRO *** + Copyright, University College Cardiff Consultants Limited, 2008 + + Version 2010.1 linked May 16 2016 07:17:05 + + + ********************************************************************************************************************************** + LABEL * Optimization of min3 + Linux-4.4.3/n090(x86_64) 64 bit mpp version DATE: 06-Nov-21 TIME: 15:41:46 + ********************************************************************************************************************************** + + SHA1: 9e8077add272b0f3cad6f7df79ec5211205f459d + ********************************************************************************************************************************** + + THRESHOLDS: + + ZERO = 1.00D-12 ONEINT = 1.00D-16 TWOINT = 1.00D-16 PREFAC = 1.00D-14 LOCALI = 1.00D-09 EORDER = 1.00D-04 + ENERGY = 1.00D-12 ETEST = 0.00D+00 EDENS = 0.00D+00 THRDEDEF= 1.00D-06 GRADIENT= 1.00D-02 STEP = 1.00D-03 + ORBITAL = 1.00D-10 CIVEC = 1.00D-05 COEFF = 1.00D-04 PRINTCI = 5.00D-02 PUNCHCI = 9.90D+01 OPTGRAD = 1.00D-06 + OPTENERG= 1.00D-06 OPTSTEP = 3.00D-04 THRGRAD = 1.00D-10 COMPRESS= 1.00D-13 VARMIN = 1.00D-07 VARMAX = 1.00D-03 + THRDOUB = 0.00D+00 THRDIV = 1.00D-05 THRRED = 1.00D-07 THRPSP = 1.00D+00 THRDC = 1.00D-10 THRCS = 1.00D-10 + THRNRM = 1.00D-08 THREQ = 0.00D+00 THRDE = 1.00D+00 THRREF = 1.00D-05 SPARFAC = 1.00D+00 THRDLP = 1.00D-07 + THRDIA = 1.00D-10 THRDLS = 1.00D-07 THRGPS = 0.00D+00 THRKEX = 0.00D+00 THRDIS = 2.00D-01 THRVAR = 1.00D-10 + THRLOC = 1.00D-06 THRGAP = 1.00D-06 THRLOCT = -1.00D+00 THRGAPT = -1.00D+00 THRORB = 1.00D-06 THRMLTP = 0.00D+00 + THRCPQCI= 1.00D-10 KEXTA = 0.00D+00 THRCOARS= 0.00D+00 SYMTOL = 1.00D-06 GRADTOL = 1.00D-06 THROVL = 1.00D-08 + THRORTH = 1.00D-08 GRID = 1.00D-06 GRIDMAX = 1.00D-03 DTMAX = 0.00D+00 + + SETTING GEOMTYP = XYZ + ZUNIT=BOHR + + + Variable memory set to 1000000000 words, buffer space 230000 words + + SETTING BASIS = CC-PVTZ + + + Recomputing integrals since basis changed + + + Using spherical harmonics + + Library entry C S cc-pVTZ selected for orbital group 1 + Library entry C P cc-pVTZ selected for orbital group 1 + Library entry C D cc-pVTZ selected for orbital group 1 + Library entry C F cc-pVTZ selected for orbital group 1 + Library entry O S cc-pVTZ selected for orbital group 2 + Library entry O P cc-pVTZ selected for orbital group 2 + Library entry O D cc-pVTZ selected for orbital group 2 + Library entry O F cc-pVTZ selected for orbital group 2 + Library entry H S cc-pVTZ selected for orbital group 3 + Library entry H P cc-pVTZ selected for orbital group 3 + Library entry H D cc-pVTZ selected for orbital group 3 + +1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 + + Geometry written to block 1 of record 700 + + + Point group C1 + + + + ATOMIC COORDINATES + + NR ATOM CHARGE X Y Z + + 1 C 6.00 -1.373808821 -0.023543916 0.000001501 + 2 O 8.00 1.306883572 0.120898141 0.000000617 + 3 H 1.00 -2.077882770 1.913299173 -0.000081079 + 4 H 1.00 -2.110395429 -0.981629816 1.687315156 + 5 H 1.00 -2.110391826 -0.981760266 -1.687244236 + 6 H 1.00 1.941871115 -1.577395436 -0.000000369 + + Bond lengths in Bohr (Angstrom) + + 1-2 2.684581013 1-3 2.060844798 1-4 2.075455563 1-5 2.075459293 2-6 1.813121687 + ( 1.420619088) ( 1.090552098) ( 1.098283782) ( 1.098285756) ( 0.959462674) + + Bond angles + + 1-2-6 107.41638934 2-1-3 106.89277854 2-1-4 112.28582710 2-1-5 112.28585382 + + 3-1-4 108.21796006 3-1-5 108.21759515 4-1-5 108.77379636 + + NUCLEAR CHARGE: 18 + NUMBER OF PRIMITIVE AOS: 162 + NUMBER OF SYMMETRY AOS: 148 + NUMBER OF CONTRACTIONS: 116 ( 116A ) + NUMBER OF CORE ORBITALS: 2 ( 2A ) + NUMBER OF VALENCE ORBITALS: 12 ( 12A ) + + + NUCLEAR REPULSION ENERGY 40.27812074 + + + Eigenvalues of metric + + 1 0.134E-02 0.182E-02 0.193E-02 0.235E-02 0.331E-02 0.461E-02 0.738E-02 0.101E-01 + + + Contracted 2-electron integrals neglected if value below 1.0D-16 + AO integral compression algorithm 1 Integral accuracy 1.0D-16 + + 196.346 MB (compressed) written to integral file ( 92.2%) + + Node minimum: 196.346 MB, node maximum: 196.346 MB + + + NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 23028291. BUFFER LENGTH: 32768 + NUMBER OF SEGMENTS: 2 SEGMENT LENGTH: 15997996 RECORD LENGTH: 524288 + + Memory used in sort: 16.56 MW + + SORT1 READ 26631627. AND WROTE 22813244. INTEGRALS IN 67 RECORDS. CPU TIME: 0.22 SEC, REAL TIME: 0.36 SEC + SORT2 READ 22813244. AND WROTE 23028291. INTEGRALS IN 749 RECORDS. CPU TIME: 0.17 SEC, REAL TIME: 0.28 SEC + + FILE SIZES: FILE 1: 175.9 MBYTE, FILE 4: 281.1 MBYTE, TOTAL: 457.0 MBYTE + + OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 + + + ********************************************************************************************************************************** + DATASETS * FILE NREC LENGTH (MB) RECORD NAMES + 1 19 176.08 500 610 700 900 950 970 1000 129 960 1100 + VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S + 1400 1410 1200 1210 1080 1600 1650 1300 1700 + T V H0 H01 AOSYM SMH MOLCAS ERIS OPER + + PROGRAMS * TOTAL INT + CPU TIMES * 1.33 1.29 + REAL TIME * 1.90 SEC + DISK USED * 653.96 MB + GA USED * 0.00 MB (max) 0.00 MB (current) + ********************************************************************************************************************************** + +1PROGRAM * RHF-SCF (CLOSED SHELL) Authors: W. Meyer, H.-J. Werner + + + NUMBER OF ELECTRONS: 9+ 9- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet + CONVERGENCE THRESHOLDS: 1.00E-10 (Density) 1.00E-13 (Energy) + MAX. NUMBER OF ITERATIONS: 200 + INTERPOLATION TYPE: DIIS + INTERPOLATION STEPS: 2 (START) 1 (STEP) + LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) + + + + Orbital guess generated from atomic densities. Full valence occupancy: 14 + + Molecular orbital dump at record 2100.2 + + ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS + 1 0.000D+00 0.000D+00 -115.05302531 164.376775 -0.48540 -0.90513 -0.00000 0 + 2 0.000D+00 0.474D-02 -115.08134557 161.933407 -0.29584 -0.50053 -0.00000 1 + 3 0.784D-02 0.255D-02 -115.08845708 163.102072 -0.38784 -0.59830 -0.00000 2 + 4 0.257D-02 0.497D-03 -115.08896370 162.946732 -0.38080 -0.59227 -0.00000 3 + 5 0.685D-03 0.981D-04 -115.08899460 162.954149 -0.38434 -0.58751 -0.00000 4 + 6 0.186D-03 0.185D-04 -115.08899596 162.952541 -0.38472 -0.58750 -0.00000 5 + 7 0.478D-04 0.388D-05 -115.08899601 162.951719 -0.38491 -0.58729 -0.00000 6 + 8 0.909D-05 0.114D-05 -115.08899602 162.952160 -0.38493 -0.58726 -0.00000 7 + 9 0.223D-05 0.318D-06 -115.08899602 162.952051 -0.38494 -0.58725 -0.00000 6 + 10 0.748D-06 0.594D-07 -115.08899602 162.952063 -0.38495 -0.58725 -0.00000 6 + 11 0.157D-06 0.147D-07 -115.08899602 162.952067 -0.38495 -0.58725 -0.00000 6 + 12 0.296D-07 0.616D-08 -115.08899602 162.952065 -0.38495 -0.58725 -0.00000 7 + 13 0.108D-07 0.169D-08 -115.08899602 162.952065 -0.38495 -0.58725 -0.00000 7 + 14 0.339D-08 0.348D-09 -115.08899602 162.952065 -0.38495 -0.58725 -0.00000 7 + 15 0.834D-09 0.894D-10 -115.08899602 162.952065 -0.38495 -0.58725 -0.00000 7 + 16 0.182D-09 0.220D-10 -115.08899602 162.952065 -0.38495 -0.58725 -0.00000 7 + 17 0.512D-10 0.689D-11 -115.08899602 162.952065 -0.38495 -0.58725 -0.00000 7 + 18 0.135D-10 0.154D-11 -115.08899602 162.952065 -0.38495 -0.58725 -0.00000 7 + 19 0.296D-11 0.490D-12 -115.08899602 162.952065 -0.38495 -0.58725 -0.00000 7 + 20 0.113D-11 0.119D-12 -115.08899602 162.952065 -0.38495 -0.58725 -0.00000 7 + 21 0.299D-12 0.472D-13 -115.08899602 162.952065 -0.38495 -0.58725 -0.00000 7 + 22 0.113D-12 0.234D-13 -115.08899602 162.952065 -0.38495 -0.58725 -0.00000 7 + 23 0.902D-13 0.210D-13 -115.08899602 162.952065 -0.38495 -0.58725 -0.00000 8 + 24 0.647D-13 0.333D-13 -115.08899602 162.952065 -0.38495 -0.58725 -0.00000 0 + + Final occupancy: 9 + + !RHF STATE 1.1 Energy -115.088996016155 + Nuclear energy 40.27812074 + One-electron energy -236.84314936 + Two-electron energy 81.47603260 + Virial quotient -1.00139633 + !RHF STATE 1.1 Dipole moment -0.38494678 -0.58724998 -0.00000165 + Dipole moment /Debye -0.97837303 -1.49254281 -0.00000419 + + Orbital energies: + + 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 + -20.552837 -11.270855 -1.354319 -0.922151 -0.687716 -0.616999 -0.590058 -0.501734 -0.448872 0.138328 + + 11.1 + 0.178488 + + + ********************************************************************************************************************************** + DATASETS * FILE NREC LENGTH (MB) RECORD NAMES + 1 19 176.08 500 610 700 900 950 970 1000 129 960 1100 + VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S + 1400 1410 1200 1210 1080 1600 1650 1300 1700 + T V H0 H01 AOSYM SMH MOLCAS ERIS OPER + + 2 3 0.63 700 1000 2100 + GEOM BASIS RHF + + PROGRAMS * TOTAL RHF INT + CPU TIMES * 4.45 3.12 1.29 + REAL TIME * 5.52 SEC + DISK USED * 653.96 MB + GA USED * 0.00 MB (max) 0.00 MB (current) + ********************************************************************************************************************************** + + +1PROGRAM * CCSD (Closed-shell coupled cluster) Authors: C. Hampel, H.-J. Werner, 1991, M. Deegan, P.J. Knowles, 1992 + + + Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-12 + + CCSD(T) terms to be evaluated (factor= 1.000) + + + Number of core orbitals: 2 ( 2 ) + Number of closed-shell orbitals: 7 ( 7 ) + Number of external orbitals: 107 ( 107 ) + + Molecular orbitals read from record 2100.2 Type=RHF/CANONICAL (state 1.1) + + Number of N-1 electron functions: 7 + Number of N-2 electron functions: 28 + Number of singly external CSFs: 749 + Number of doubly external CSFs: 280875 + Total number of CSFs: 281625 + + Length of J-op integral file: 0.00 MB + Length of K-op integral file: 0.96 MB + Length of 3-ext integral record: 0.00 MB + + Memory could be reduced to 12.77 Mwords without degradation in triples + + Integral transformation finished. Total CPU: 0.47 sec, npass= 1 Memory used: 7.23 MW + + Reference energy: -115.08899602 + + MP2 singlet pair energy: -0.28109308 + MP2 triplet pair energy: -0.14730627 + MP2 correlation energy: -0.42839935 + MP2 total energy: -115.51739536 + + SCS-MP2 correlation energy: -0.42896893 (PS= 1.200000 PT= 0.333333) + SCS-MP2 total energy: -115.51796494 + + ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME + 1 1.11820436 -0.44569534 -115.53469136 -0.01729599 -0.00692303 0.12D-02 0.18D-02 1 1 1.00 + 2 1.12611720 -0.44688624 -115.53588226 -0.00119090 -0.00946759 0.16D-04 0.22D-03 2 2 1.58 + 3 1.12872645 -0.44696401 -115.53596003 -0.00007777 -0.00179240 0.76D-05 0.10D-04 3 3 2.16 + 4 1.12937095 -0.44696545 -115.53596146 -0.00000143 -0.00033485 0.35D-06 0.85D-06 4 4 2.74 + 5 1.12947717 -0.44696735 -115.53596336 -0.00000190 -0.00004018 0.11D-06 0.66D-07 5 5 3.31 + 6 1.12950231 -0.44696519 -115.53596120 0.00000216 -0.00000751 0.18D-07 0.51D-08 6 6 3.89 + 7 1.12950590 -0.44696509 -115.53596111 0.00000010 -0.00000028 0.26D-08 0.90D-09 6 2 4.47 + 8 1.12950724 -0.44696504 -115.53596106 0.00000005 0.00000002 0.43D-09 0.11D-09 6 1 5.04 + 9 1.12950798 -0.44696499 -115.53596100 0.00000005 -0.00000003 0.28D-10 0.17D-10 6 3 5.62 + 10 1.12950806 -0.44696500 -115.53596102 -0.00000002 0.00000007 0.25D-11 0.19D-11 6 4 6.19 + 11 1.12950792 -0.44696501 -115.53596103 -0.00000001 0.00000011 0.23D-12 0.12D-12 6 6 6.77 + 12 1.12950791 -0.44696501 -115.53596103 -0.00000000 0.00000001 0.26D-13 0.11D-13 6 5 7.34 + 13 1.12950790 -0.44696501 -115.53596103 -0.00000000 -0.00000000 0.56D-14 0.17D-14 6 2 7.91 + 14 1.12950791 -0.44696501 -115.53596103 0.00000000 -0.00000000 0.44D-15 0.14D-15 6 1 8.49 + 15 1.12950791 -0.44696501 -115.53596103 -0.00000000 -0.00000000 0.63D-16 0.28D-16 6 3 9.06 + 16 1.12950791 -0.44696501 -115.53596103 0.00000000 0.00000000 0.18D-16 0.34D-17 6 4 9.63 + 17 1.12950791 -0.44696501 -115.53596103 -0.00000000 0.00000000 0.12D-17 0.72D-18 6 5 10.21 + 18 1.12950791 -0.44696501 -115.53596103 -0.00000000 0.00000000 0.93D-19 0.45D-19 6 6 10.78 + 19 1.12950791 -0.44696501 -115.53596103 0.00000000 -0.00000000 0.19D-19 0.98D-20 6 2 11.36 + 20 1.12950791 -0.44696501 -115.53596103 0.00000000 -0.00000000 0.13D-20 0.73D-21 6 1 11.94 + + Norm of t1 vector: 0.04475084 S-energy: -0.00000000 T1 diagnostic: 0.00845711 + D1 diagnostic: 0.01719726 + + + Total CPU time for triples: 5.96 sec + + + RESULTS + ======= + + Reference energy -115.088996016155 + CCSD singlet pair energy -0.313242417673 + CCSD triplet pair energy -0.133722596332 + CCSD correlation energy -0.446965014005 + + Triples (T) contribution -0.014808889226 + Total correlation energy -0.461773903231 + + CCSD total energy -115.535961030160 + CCSD[T] energy -115.551237923643 + CCSD-T energy -115.550503375228 + !CCSD(T) total energy -115.550769919386 + + Timing summary (sec): + + STEP CPU(USER) SYS CPU(TOT) WALL + Transformation 0.48 0.06 0.54 0.54 + CCSD iterations 11.46 0.63 12.09 12.44 + Triples 5.96 0.13 6.09 6.09 + + Program statistics: + + Available memory in ccsd: 999999704 + Min. memory needed in ccsd: 915605 + Max. memory used in ccsd: 1141922 + Max. memory used in cckext: 874802 (20 integral passes) + + + + ********************************************************************************************************************************** + DATASETS * FILE NREC LENGTH (MB) RECORD NAMES + 1 20 215.48 500 610 700 900 950 970 1000 129 960 1100 + VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S + 1400 1410 1200 1210 1080 1600 1650 1300 1700 1380 + T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP + + 2 3 0.63 700 1000 2100 + GEOM BASIS RHF + + PROGRAMS * TOTAL CCSD(T) RHF INT + CPU TIMES * 22.37 17.91 3.12 1.29 + REAL TIME * 24.62 SEC + DISK USED * 653.96 MB + GA USED * 0.00 MB (max) 0.00 MB (current) + ********************************************************************************************************************************** + + CCSD(T) RHF-SCF + -115.55076992 -115.08899602 + ********************************************************************************************************************************** + Variable memory released diff --git a/examples/2_Methanol/molpro/CMA1/init_nosow/Disps/2/input.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/Disps/2/input.dat new file mode 100644 index 00000000..6b626366 --- /dev/null +++ b/examples/2_Methanol/molpro/CMA1/init_nosow/Disps/2/input.dat @@ -0,0 +1,20 @@ +*** Optimization of min3 +memory,1000,m +gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 +geomtyp=xyz + + bohr + geometry = { + 6 + arbitrary comment + C -1.3750748868 -0.0242785949 -0.0008446261 + O 1.3060150055 0.1206930851 -0.0035757522 + H -2.0778653928 1.9096136452 0.0012108914 + H -2.1072395999 -0.9803953286 1.6812299255 + H -2.1107351134 -0.9782845061 -1.6826405083 + H 1.9411758275 -1.5774804207 0.0046116596 +} + +basis=cc-pvtz +{rhf;maxit,200} +{ccsd(t);maxit,200} diff --git a/examples/2_Methanol/molpro/CMA1/init_nosow/Disps/2/output.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/Disps/2/output.dat new file mode 100644 index 00000000..27f84e40 --- /dev/null +++ b/examples/2_Methanol/molpro/CMA1/init_nosow/Disps/2/output.dat @@ -0,0 +1,387 @@ + + Primary working directories : /tmp/601556.2.gen4.q + Secondary working directories : /tmp/601556.2.gen4.q + Wavefunction directory : /home/vulcan/mel64643/wfu/ + Main file repository : /tmp/601556.2.gen4.q/ + + ARCHNAME : Linux/x86_64 + FC : /opt/intel/compilers_and_libraries_2016.1.150/linux/bin/intel64/ifort + FCVERSION : 16.0.1 + BLASLIB : -mkl + id : ccgc + + Nodes nprocs + n040 1 + ga_uses_ma=false, calling ma_init with nominal heap. + GA-space will be limited to 8.0 MW (determined by -G option) + + Using customized tuning parameters: mindgm=10; mindgv=16; mindgc=4; mindgr=1; noblas=0; mincuda=1000; minvec=7 + default implementation of scratch files=df + + ***,Optimization of min3 + memory,1000,m + gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 + geomtyp=xyz + + bohr + geometry = { + 6 + arbitrary comment + C -1.3750748868 -0.0242785949 -0.0008446261 + O 1.3060150055 0.1206930851 -0.0035757522 + H -2.0778653928 1.9096136452 0.0012108914 + H -2.1072395999 -0.9803953286 1.6812299255 + H -2.1107351134 -0.9782845061 -1.6826405083 + H 1.9411758275 -1.5774804207 0.0046116596 + } + + basis=cc-pvtz + {rhf;maxit,200} + {ccsd(t);maxit,200} + + Variables initialized (661), CPU time= 0.00 sec + Commands initialized (458), CPU time= 0.01 sec, 486 directives. + Default parameters read. Elapsed time= 0.06 sec + + Checking input... + Passed +1 + + + *** PROGRAM SYSTEM MOLPRO *** + Copyright, University College Cardiff Consultants Limited, 2008 + + Version 2010.1 linked May 16 2016 07:17:05 + + + ********************************************************************************************************************************** + LABEL * Optimization of min3 + Linux-4.4.3/n040(x86_64) 64 bit mpp version DATE: 06-Nov-21 TIME: 15:41:16 + ********************************************************************************************************************************** + + SHA1: 9e8077add272b0f3cad6f7df79ec5211205f459d + ********************************************************************************************************************************** + + THRESHOLDS: + + ZERO = 1.00D-12 ONEINT = 1.00D-16 TWOINT = 1.00D-16 PREFAC = 1.00D-14 LOCALI = 1.00D-09 EORDER = 1.00D-04 + ENERGY = 1.00D-12 ETEST = 0.00D+00 EDENS = 0.00D+00 THRDEDEF= 1.00D-06 GRADIENT= 1.00D-02 STEP = 1.00D-03 + ORBITAL = 1.00D-10 CIVEC = 1.00D-05 COEFF = 1.00D-04 PRINTCI = 5.00D-02 PUNCHCI = 9.90D+01 OPTGRAD = 1.00D-06 + OPTENERG= 1.00D-06 OPTSTEP = 3.00D-04 THRGRAD = 1.00D-10 COMPRESS= 1.00D-13 VARMIN = 1.00D-07 VARMAX = 1.00D-03 + THRDOUB = 0.00D+00 THRDIV = 1.00D-05 THRRED = 1.00D-07 THRPSP = 1.00D+00 THRDC = 1.00D-10 THRCS = 1.00D-10 + THRNRM = 1.00D-08 THREQ = 0.00D+00 THRDE = 1.00D+00 THRREF = 1.00D-05 SPARFAC = 1.00D+00 THRDLP = 1.00D-07 + THRDIA = 1.00D-10 THRDLS = 1.00D-07 THRGPS = 0.00D+00 THRKEX = 0.00D+00 THRDIS = 2.00D-01 THRVAR = 1.00D-10 + THRLOC = 1.00D-06 THRGAP = 1.00D-06 THRLOCT = -1.00D+00 THRGAPT = -1.00D+00 THRORB = 1.00D-06 THRMLTP = 0.00D+00 + THRCPQCI= 1.00D-10 KEXTA = 0.00D+00 THRCOARS= 0.00D+00 SYMTOL = 1.00D-06 GRADTOL = 1.00D-06 THROVL = 1.00D-08 + THRORTH = 1.00D-08 GRID = 1.00D-06 GRIDMAX = 1.00D-03 DTMAX = 0.00D+00 + + SETTING GEOMTYP = XYZ + ZUNIT=BOHR + + + Variable memory set to 1000000000 words, buffer space 230000 words + + SETTING BASIS = CC-PVTZ + + + Recomputing integrals since basis changed + + + Using spherical harmonics + + Library entry C S cc-pVTZ selected for orbital group 1 + Library entry C P cc-pVTZ selected for orbital group 1 + Library entry C D cc-pVTZ selected for orbital group 1 + Library entry C F cc-pVTZ selected for orbital group 1 + Library entry O S cc-pVTZ selected for orbital group 2 + Library entry O P cc-pVTZ selected for orbital group 2 + Library entry O D cc-pVTZ selected for orbital group 2 + Library entry O F cc-pVTZ selected for orbital group 2 + Library entry H S cc-pVTZ selected for orbital group 3 + Library entry H P cc-pVTZ selected for orbital group 3 + Library entry H D cc-pVTZ selected for orbital group 3 + +1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 + + Geometry written to block 1 of record 700 + + + Point group C1 + + + + ATOMIC COORDINATES + + NR ATOM CHARGE X Y Z + + 1 C 6.00 -1.375074887 -0.024278595 -0.000844626 + 2 O 8.00 1.306015005 0.120693085 -0.003575752 + 3 H 1.00 -2.077865393 1.909613645 0.001210891 + 4 H 1.00 -2.107239600 -0.980395329 1.681229926 + 5 H 1.00 -2.110735113 -0.978284506 -1.682640508 + 6 H 1.00 1.941175827 -1.577480421 0.004611660 + + Bond lengths in Bohr (Angstrom) + + 1-2 2.685007869 1-3 2.057634058 1-4 2.068719211 1-5 2.068758236 2-6 1.813088404 + ( 1.420844970) ( 1.088853048) ( 1.094719058) ( 1.094739709) ( 0.959445061) + + Bond angles + + 1-2-6 107.41155004 2-1-3 106.87647713 2-1-4 112.28331764 2-1-5 112.28152169 + + 3-1-4 108.22132602 3-1-5 108.22629527 4-1-5 108.78510252 + + NUCLEAR CHARGE: 18 + NUMBER OF PRIMITIVE AOS: 162 + NUMBER OF SYMMETRY AOS: 148 + NUMBER OF CONTRACTIONS: 116 ( 116A ) + NUMBER OF CORE ORBITALS: 2 ( 2A ) + NUMBER OF VALENCE ORBITALS: 12 ( 12A ) + + + NUCLEAR REPULSION ENERGY 40.30774035 + + + Eigenvalues of metric + + 1 0.133E-02 0.180E-02 0.191E-02 0.235E-02 0.330E-02 0.461E-02 0.738E-02 0.100E-01 + + + Contracted 2-electron integrals neglected if value below 1.0D-16 + AO integral compression algorithm 1 Integral accuracy 1.0D-16 + + 209.977 MB (compressed) written to integral file ( 98.5%) + + Node minimum: 209.977 MB, node maximum: 209.977 MB + + + NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 23028291. BUFFER LENGTH: 32768 + NUMBER OF SEGMENTS: 2 SEGMENT LENGTH: 15997996 RECORD LENGTH: 524288 + + Memory used in sort: 16.56 MW + + SORT1 READ 26631627. AND WROTE 22815905. INTEGRALS IN 67 RECORDS. CPU TIME: 0.24 SEC, REAL TIME: 0.42 SEC + SORT2 READ 22815905. AND WROTE 23028291. INTEGRALS IN 801 RECORDS. CPU TIME: 0.21 SEC, REAL TIME: 0.34 SEC + + FILE SIZES: FILE 1: 187.0 MBYTE, FILE 4: 281.1 MBYTE, TOTAL: 468.0 MBYTE + + OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 + + + ********************************************************************************************************************************** + DATASETS * FILE NREC LENGTH (MB) RECORD NAMES + 1 19 187.13 500 610 700 900 950 970 1000 129 960 1100 + VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S + 1400 1410 1200 1210 1080 1600 1650 1300 1700 + T V H0 H01 AOSYM SMH MOLCAS ERIS OPER + + PROGRAMS * TOTAL INT + CPU TIMES * 1.74 1.68 + REAL TIME * 2.32 SEC + DISK USED * 678.64 MB + GA USED * 0.00 MB (max) 0.00 MB (current) + ********************************************************************************************************************************** + +1PROGRAM * RHF-SCF (CLOSED SHELL) Authors: W. Meyer, H.-J. Werner + + + NUMBER OF ELECTRONS: 9+ 9- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet + CONVERGENCE THRESHOLDS: 1.00E-10 (Density) 1.00E-13 (Energy) + MAX. NUMBER OF ITERATIONS: 200 + INTERPOLATION TYPE: DIIS + INTERPOLATION STEPS: 2 (START) 1 (STEP) + LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) + + + + Orbital guess generated from atomic densities. Full valence occupancy: 14 + + Molecular orbital dump at record 2100.2 + + ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS + 1 0.000D+00 0.000D+00 -115.05317640 164.437702 -0.48601 -0.90498 0.00524 0 + 2 0.000D+00 0.474D-02 -115.08149180 161.988503 -0.29811 -0.50138 0.00309 1 + 3 0.784D-02 0.254D-02 -115.08857554 163.158649 -0.38986 -0.59914 0.00362 2 + 4 0.257D-02 0.497D-03 -115.08908239 163.003235 -0.38296 -0.59316 0.00358 3 + 5 0.686D-03 0.981D-04 -115.08911332 163.010340 -0.38658 -0.58843 0.00356 4 + 6 0.186D-03 0.186D-04 -115.08911468 163.008920 -0.38698 -0.58843 0.00356 5 + 7 0.479D-04 0.393D-05 -115.08911473 163.008008 -0.38717 -0.58822 0.00356 6 + 8 0.910D-05 0.119D-05 -115.08911474 163.008472 -0.38720 -0.58819 0.00356 7 + 9 0.233D-05 0.323D-06 -115.08911474 163.008367 -0.38721 -0.58818 0.00356 6 + 10 0.767D-06 0.597D-07 -115.08911474 163.008378 -0.38722 -0.58818 0.00356 6 + 11 0.158D-06 0.150D-07 -115.08911474 163.008381 -0.38722 -0.58818 0.00356 6 + 12 0.298D-07 0.632D-08 -115.08911474 163.008379 -0.38722 -0.58818 0.00356 7 + 13 0.111D-07 0.171D-08 -115.08911474 163.008380 -0.38722 -0.58818 0.00356 7 + 14 0.347D-08 0.353D-09 -115.08911474 163.008380 -0.38722 -0.58818 0.00356 7 + 15 0.849D-09 0.905D-10 -115.08911474 163.008380 -0.38722 -0.58818 0.00356 7 + 16 0.184D-09 0.226D-10 -115.08911474 163.008380 -0.38722 -0.58818 0.00356 7 + 17 0.517D-10 0.734D-11 -115.08911474 163.008380 -0.38722 -0.58818 0.00356 7 + 18 0.147D-10 0.158D-11 -115.08911474 163.008380 -0.38722 -0.58818 0.00356 7 + 19 0.302D-11 0.511D-12 -115.08911474 163.008380 -0.38722 -0.58818 0.00356 7 + 20 0.124D-11 0.130D-12 -115.08911474 163.008380 -0.38722 -0.58818 0.00356 7 + 21 0.272D-12 0.597D-13 -115.08911474 163.008380 -0.38722 -0.58818 0.00356 7 + 22 0.163D-12 0.308D-13 -115.08911474 163.008380 -0.38722 -0.58818 0.00356 8 + 23 0.152D-12 0.297D-13 -115.08911474 163.008380 -0.38722 -0.58818 0.00356 8 + 24 0.725D-13 0.185D-13 -115.08911474 163.008380 -0.38722 -0.58818 0.00356 9 + 25 0.412D-13 0.245D-13 -115.08911474 163.008380 -0.38722 -0.58818 0.00356 9 + 26 0.291D-13 0.192D-13 -115.08911474 163.008380 -0.38722 -0.58818 0.00356 9 + 27 0.220D-13 0.183D-13 -115.08911474 163.008380 -0.38722 -0.58818 0.00356 0 + + Final occupancy: 9 + + !RHF STATE 1.1 Energy -115.089114737824 + Nuclear energy 40.30774035 + One-electron energy -236.90104491 + Two-electron energy 81.50418982 + Virial quotient -1.00128818 + !RHF STATE 1.1 Dipole moment -0.38721728 -0.58818190 0.00355846 + Dipole moment /Debye -0.98414369 -1.49491135 0.00904410 + + Orbital energies: + + 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 + -20.552620 -11.269754 -1.354102 -0.923076 -0.687873 -0.617659 -0.590046 -0.502057 -0.449146 0.138409 + + 11.1 + 0.178612 + + + ********************************************************************************************************************************** + DATASETS * FILE NREC LENGTH (MB) RECORD NAMES + 1 19 187.13 500 610 700 900 950 970 1000 129 960 1100 + VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S + 1400 1410 1200 1210 1080 1600 1650 1300 1700 + T V H0 H01 AOSYM SMH MOLCAS ERIS OPER + + 2 3 0.63 700 1000 2100 + GEOM BASIS RHF + + PROGRAMS * TOTAL RHF INT + CPU TIMES * 6.31 4.57 1.68 + REAL TIME * 7.56 SEC + DISK USED * 678.64 MB + GA USED * 0.00 MB (max) 0.00 MB (current) + ********************************************************************************************************************************** + + +1PROGRAM * CCSD (Closed-shell coupled cluster) Authors: C. Hampel, H.-J. Werner, 1991, M. Deegan, P.J. Knowles, 1992 + + + Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-12 + + CCSD(T) terms to be evaluated (factor= 1.000) + + + Number of core orbitals: 2 ( 2 ) + Number of closed-shell orbitals: 7 ( 7 ) + Number of external orbitals: 107 ( 107 ) + + Molecular orbitals read from record 2100.2 Type=RHF/CANONICAL (state 1.1) + + Number of N-1 electron functions: 7 + Number of N-2 electron functions: 28 + Number of singly external CSFs: 749 + Number of doubly external CSFs: 280875 + Total number of CSFs: 281625 + + Length of J-op integral file: 0.00 MB + Length of K-op integral file: 0.96 MB + Length of 3-ext integral record: 0.00 MB + + Memory could be reduced to 12.77 Mwords without degradation in triples + + Integral transformation finished. Total CPU: 0.71 sec, npass= 1 Memory used: 7.23 MW + + Reference energy: -115.08911474 + + MP2 singlet pair energy: -0.28103031 + MP2 triplet pair energy: -0.14730393 + MP2 correlation energy: -0.42833424 + MP2 total energy: -115.51744898 + + SCS-MP2 correlation energy: -0.42889215 (PS= 1.200000 PT= 0.333333) + SCS-MP2 total energy: -115.51800689 + + ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME + 1 1.11803178 -0.44561898 -115.53473372 -0.01728474 -0.00693411 0.12D-02 0.18D-02 1 1 1.56 + 2 1.12591331 -0.44680404 -115.53591878 -0.00118506 -0.00944914 0.16D-04 0.22D-03 2 2 2.46 + 3 1.12850480 -0.44688063 -115.53599537 -0.00007659 -0.00178366 0.75D-05 0.10D-04 3 3 3.37 + 4 1.12914486 -0.44688206 -115.53599679 -0.00000143 -0.00033291 0.35D-06 0.84D-06 4 4 4.27 + 5 1.12925032 -0.44688389 -115.53599863 -0.00000183 -0.00003994 0.11D-06 0.65D-07 5 5 5.17 + 6 1.12927531 -0.44688172 -115.53599646 0.00000217 -0.00000746 0.18D-07 0.50D-08 6 6 6.07 + 7 1.12927889 -0.44688163 -115.53599637 0.00000009 -0.00000027 0.26D-08 0.90D-09 6 2 6.98 + 8 1.12928024 -0.44688158 -115.53599632 0.00000005 0.00000002 0.42D-09 0.11D-09 6 1 7.87 + 9 1.12928097 -0.44688153 -115.53599626 0.00000005 -0.00000003 0.28D-10 0.17D-10 6 3 8.78 + 10 1.12928105 -0.44688154 -115.53599628 -0.00000002 0.00000007 0.25D-11 0.19D-11 6 4 9.68 + 11 1.12928092 -0.44688155 -115.53599629 -0.00000001 0.00000011 0.23D-12 0.12D-12 6 6 10.59 + 12 1.12928090 -0.44688155 -115.53599629 -0.00000000 0.00000001 0.27D-13 0.11D-13 6 5 11.48 + 13 1.12928090 -0.44688155 -115.53599629 -0.00000000 -0.00000000 0.56D-14 0.17D-14 6 2 12.38 + 14 1.12928090 -0.44688155 -115.53599629 0.00000000 -0.00000000 0.43D-15 0.14D-15 6 1 13.29 + 15 1.12928090 -0.44688155 -115.53599629 -0.00000000 -0.00000000 0.63D-16 0.28D-16 6 3 14.19 + 16 1.12928090 -0.44688155 -115.53599629 0.00000000 0.00000000 0.18D-16 0.34D-17 6 4 15.09 + 17 1.12928090 -0.44688155 -115.53599629 -0.00000000 0.00000000 0.12D-17 0.73D-18 6 5 15.99 + 18 1.12928090 -0.44688155 -115.53599629 -0.00000000 0.00000000 0.97D-19 0.46D-19 6 6 16.90 + 19 1.12928090 -0.44688155 -115.53599629 0.00000000 -0.00000000 0.20D-19 0.10D-19 6 2 17.80 + 20 1.12928090 -0.44688155 -115.53599629 0.00000000 -0.00000000 0.16D-20 0.79D-21 6 1 18.71 + + Norm of t1 vector: 0.04468543 S-energy: -0.00000000 T1 diagnostic: 0.00844475 + D1 diagnostic: 0.01722640 + + + Total CPU time for triples: 9.33 sec + + + RESULTS + ======= + + Reference energy -115.089114737824 + CCSD singlet pair energy -0.313137471397 + CCSD triplet pair energy -0.133744081905 + CCSD correlation energy -0.446881553302 + + Triples (T) contribution -0.014790163933 + Total correlation energy -0.461671717235 + + CCSD total energy -115.535996291126 + CCSD[T] energy -115.551252632234 + CCSD-T energy -115.550520796986 + !CCSD(T) total energy -115.550786455059 + + Timing summary (sec): + + STEP CPU(USER) SYS CPU(TOT) WALL + Transformation 0.72 0.09 0.81 0.81 + CCSD iterations 17.99 0.85 18.84 18.89 + Triples 9.33 0.16 9.49 9.49 + + Program statistics: + + Available memory in ccsd: 999999704 + Min. memory needed in ccsd: 915605 + Max. memory used in ccsd: 1141922 + Max. memory used in cckext: 874802 (20 integral passes) + + + + ********************************************************************************************************************************** + DATASETS * FILE NREC LENGTH (MB) RECORD NAMES + 1 20 226.53 500 610 700 900 950 970 1000 129 960 1100 + VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S + 1400 1410 1200 1210 1080 1600 1650 1300 1700 1380 + T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP + + 2 3 0.63 700 1000 2100 + GEOM BASIS RHF + + PROGRAMS * TOTAL CCSD(T) RHF INT + CPU TIMES * 34.36 28.04 4.57 1.68 + REAL TIME * 36.78 SEC + DISK USED * 678.64 MB + GA USED * 0.00 MB (max) 0.00 MB (current) + ********************************************************************************************************************************** + + CCSD(T) RHF-SCF + -115.55078646 -115.08911474 + ********************************************************************************************************************************** + Variable memory released diff --git a/examples/2_Methanol/molpro/CMA1/init_nosow/Disps/20/input.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/Disps/20/input.dat new file mode 100644 index 00000000..32415c0b --- /dev/null +++ b/examples/2_Methanol/molpro/CMA1/init_nosow/Disps/20/input.dat @@ -0,0 +1,20 @@ +*** Optimization of min3 +memory,1000,m +gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 +geomtyp=xyz + + bohr + geometry = { + 6 + arbitrary comment + C -1.3750741536 -0.0242784288 0.0025895779 + O 1.3060181133 0.1207015099 0.0010724494 + H -2.0778745117 1.9096115212 0.0022032112 + H -2.1064243273 -0.9763560871 1.6786318331 + H -2.1115451447 -0.9823176376 -1.6852429177 + H 1.9411758641 -1.5774929976 0.0007374361 +} + +basis=cc-pvtz +{rhf;maxit,200} +{ccsd(t);maxit,200} diff --git a/examples/2_Methanol/molpro/CMA1/init_nosow/Disps/20/output.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/Disps/20/output.dat new file mode 100644 index 00000000..a21ecc53 --- /dev/null +++ b/examples/2_Methanol/molpro/CMA1/init_nosow/Disps/20/output.dat @@ -0,0 +1,382 @@ + + Primary working directories : /tmp/601556.20.gen6.q + Secondary working directories : /tmp/601556.20.gen6.q + Wavefunction directory : /home/vulcan/mel64643/wfu/ + Main file repository : /tmp/601556.20.gen6.q/ + + ARCHNAME : Linux/x86_64 + FC : /opt/intel/compilers_and_libraries_2016.1.150/linux/bin/intel64/ifort + FCVERSION : 16.0.1 + BLASLIB : -mkl + id : ccgc + + Nodes nprocs + n089 1 + ga_uses_ma=false, calling ma_init with nominal heap. + GA-space will be limited to 8.0 MW (determined by -G option) + + Using customized tuning parameters: mindgm=10; mindgv=16; mindgc=4; mindgr=1; noblas=0; mincuda=1000; minvec=7 + default implementation of scratch files=df + + ***,Optimization of min3 + memory,1000,m + gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 + geomtyp=xyz + + bohr + geometry = { + 6 + arbitrary comment + C -1.3750741536 -0.0242784288 0.0025895779 + O 1.3060181133 0.1207015099 0.0010724494 + H -2.0778745117 1.9096115212 0.0022032112 + H -2.1064243273 -0.9763560871 1.6786318331 + H -2.1115451447 -0.9823176376 -1.6852429177 + H 1.9411758641 -1.5774929976 0.0007374361 + } + + basis=cc-pvtz + {rhf;maxit,200} + {ccsd(t);maxit,200} + + Variables initialized (661), CPU time= 0.01 sec + Commands initialized (458), CPU time= 0.00 sec, 486 directives. + Default parameters read. Elapsed time= 0.05 sec + + Checking input... + Passed +1 + + + *** PROGRAM SYSTEM MOLPRO *** + Copyright, University College Cardiff Consultants Limited, 2008 + + Version 2010.1 linked May 16 2016 07:17:05 + + + ********************************************************************************************************************************** + LABEL * Optimization of min3 + Linux-4.4.3/n089(x86_64) 64 bit mpp version DATE: 06-Nov-21 TIME: 15:41:46 + ********************************************************************************************************************************** + + SHA1: 9e8077add272b0f3cad6f7df79ec5211205f459d + ********************************************************************************************************************************** + + THRESHOLDS: + + ZERO = 1.00D-12 ONEINT = 1.00D-16 TWOINT = 1.00D-16 PREFAC = 1.00D-14 LOCALI = 1.00D-09 EORDER = 1.00D-04 + ENERGY = 1.00D-12 ETEST = 0.00D+00 EDENS = 0.00D+00 THRDEDEF= 1.00D-06 GRADIENT= 1.00D-02 STEP = 1.00D-03 + ORBITAL = 1.00D-10 CIVEC = 1.00D-05 COEFF = 1.00D-04 PRINTCI = 5.00D-02 PUNCHCI = 9.90D+01 OPTGRAD = 1.00D-06 + OPTENERG= 1.00D-06 OPTSTEP = 3.00D-04 THRGRAD = 1.00D-10 COMPRESS= 1.00D-13 VARMIN = 1.00D-07 VARMAX = 1.00D-03 + THRDOUB = 0.00D+00 THRDIV = 1.00D-05 THRRED = 1.00D-07 THRPSP = 1.00D+00 THRDC = 1.00D-10 THRCS = 1.00D-10 + THRNRM = 1.00D-08 THREQ = 0.00D+00 THRDE = 1.00D+00 THRREF = 1.00D-05 SPARFAC = 1.00D+00 THRDLP = 1.00D-07 + THRDIA = 1.00D-10 THRDLS = 1.00D-07 THRGPS = 0.00D+00 THRKEX = 0.00D+00 THRDIS = 2.00D-01 THRVAR = 1.00D-10 + THRLOC = 1.00D-06 THRGAP = 1.00D-06 THRLOCT = -1.00D+00 THRGAPT = -1.00D+00 THRORB = 1.00D-06 THRMLTP = 0.00D+00 + THRCPQCI= 1.00D-10 KEXTA = 0.00D+00 THRCOARS= 0.00D+00 SYMTOL = 1.00D-06 GRADTOL = 1.00D-06 THROVL = 1.00D-08 + THRORTH = 1.00D-08 GRID = 1.00D-06 GRIDMAX = 1.00D-03 DTMAX = 0.00D+00 + + SETTING GEOMTYP = XYZ + ZUNIT=BOHR + + + Variable memory set to 1000000000 words, buffer space 230000 words + + SETTING BASIS = CC-PVTZ + + + Recomputing integrals since basis changed + + + Using spherical harmonics + + Library entry C S cc-pVTZ selected for orbital group 1 + Library entry C P cc-pVTZ selected for orbital group 1 + Library entry C D cc-pVTZ selected for orbital group 1 + Library entry C F cc-pVTZ selected for orbital group 1 + Library entry O S cc-pVTZ selected for orbital group 2 + Library entry O P cc-pVTZ selected for orbital group 2 + Library entry O D cc-pVTZ selected for orbital group 2 + Library entry O F cc-pVTZ selected for orbital group 2 + Library entry H S cc-pVTZ selected for orbital group 3 + Library entry H P cc-pVTZ selected for orbital group 3 + Library entry H D cc-pVTZ selected for orbital group 3 + +1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 + + Geometry written to block 1 of record 700 + + + Point group C1 + + + + ATOMIC COORDINATES + + NR ATOM CHARGE X Y Z + + 1 C 6.00 -1.375074154 -0.024278429 0.002589578 + 2 O 8.00 1.306018113 0.120701510 0.001072449 + 3 H 1.00 -2.077874512 1.909611521 0.002203211 + 4 H 1.00 -2.106424327 -0.976356087 1.678631833 + 5 H 1.00 -2.111545145 -0.982317638 -1.685242918 + 6 H 1.00 1.941175864 -1.577492998 0.000737436 + + Bond lengths in Bohr (Angstrom) + + 1-2 2.685009726 1-3 2.057634280 1-4 2.061660153 1-5 2.075814823 2-6 1.813088543 + ( 1.420845953) ( 1.088853166) ( 1.090983566) ( 1.098473894) ( 0.959445135) + + Bond angles + + 1-2-6 107.41152480 2-1-3 106.87653090 2-1-4 112.30988112 2-1-5 112.25503144 + + 3-1-4 108.24121537 3-1-5 108.20610218 4-1-5 108.78524201 + + NUCLEAR CHARGE: 18 + NUMBER OF PRIMITIVE AOS: 162 + NUMBER OF SYMMETRY AOS: 148 + NUMBER OF CONTRACTIONS: 116 ( 116A ) + NUMBER OF CORE ORBITALS: 2 ( 2A ) + NUMBER OF VALENCE ORBITALS: 12 ( 12A ) + + + NUCLEAR REPULSION ENERGY 40.30780037 + + + Eigenvalues of metric + + 1 0.133E-02 0.180E-02 0.191E-02 0.235E-02 0.330E-02 0.461E-02 0.738E-02 0.100E-01 + + + Contracted 2-electron integrals neglected if value below 1.0D-16 + AO integral compression algorithm 1 Integral accuracy 1.0D-16 + + 207.618 MB (compressed) written to integral file ( 97.6%) + + Node minimum: 207.618 MB, node maximum: 207.618 MB + + + NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 23028291. BUFFER LENGTH: 32768 + NUMBER OF SEGMENTS: 2 SEGMENT LENGTH: 15997996 RECORD LENGTH: 524288 + + Memory used in sort: 16.56 MW + + SORT1 READ 26631627. AND WROTE 22815833. INTEGRALS IN 67 RECORDS. CPU TIME: 0.21 SEC, REAL TIME: 0.36 SEC + SORT2 READ 22815833. AND WROTE 23028291. INTEGRALS IN 792 RECORDS. CPU TIME: 0.19 SEC, REAL TIME: 0.30 SEC + + FILE SIZES: FILE 1: 185.2 MBYTE, FILE 4: 281.1 MBYTE, TOTAL: 466.2 MBYTE + + OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 + + + ********************************************************************************************************************************** + DATASETS * FILE NREC LENGTH (MB) RECORD NAMES + 1 19 185.36 500 610 700 900 950 970 1000 129 960 1100 + VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S + 1400 1410 1200 1210 1080 1600 1650 1300 1700 + T V H0 H01 AOSYM SMH MOLCAS ERIS OPER + + PROGRAMS * TOTAL INT + CPU TIMES * 1.35 1.31 + REAL TIME * 1.90 SEC + DISK USED * 674.51 MB + GA USED * 0.00 MB (max) 0.00 MB (current) + ********************************************************************************************************************************** + +1PROGRAM * RHF-SCF (CLOSED SHELL) Authors: W. Meyer, H.-J. Werner + + + NUMBER OF ELECTRONS: 9+ 9- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet + CONVERGENCE THRESHOLDS: 1.00E-10 (Density) 1.00E-13 (Energy) + MAX. NUMBER OF ITERATIONS: 200 + INTERPOLATION TYPE: DIIS + INTERPOLATION STEPS: 2 (START) 1 (STEP) + LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) + + + + Orbital guess generated from atomic densities. Full valence occupancy: 14 + + Molecular orbital dump at record 2100.2 + + ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS + 1 0.000D+00 0.000D+00 -115.05315953 164.437792 -0.48600 -0.90498 -0.00081 0 + 2 0.000D+00 0.474D-02 -115.08147540 161.988533 -0.29811 -0.50138 0.00199 1 + 3 0.784D-02 0.254D-02 -115.08855901 163.158692 -0.38986 -0.59914 0.00225 2 + 4 0.257D-02 0.497D-03 -115.08906590 163.003273 -0.38295 -0.59316 0.00259 3 + 5 0.686D-03 0.981D-04 -115.08909682 163.010373 -0.38657 -0.58843 0.00274 4 + 6 0.186D-03 0.186D-04 -115.08909818 163.008954 -0.38697 -0.58843 0.00277 5 + 7 0.479D-04 0.393D-05 -115.08909824 163.008042 -0.38717 -0.58822 0.00278 6 + 8 0.910D-05 0.119D-05 -115.08909824 163.008506 -0.38719 -0.58819 0.00278 7 + 9 0.233D-05 0.323D-06 -115.08909824 163.008401 -0.38720 -0.58818 0.00278 6 + 10 0.767D-06 0.597D-07 -115.08909824 163.008412 -0.38721 -0.58818 0.00278 6 + 11 0.159D-06 0.150D-07 -115.08909824 163.008415 -0.38721 -0.58818 0.00278 6 + 12 0.299D-07 0.633D-08 -115.08909824 163.008413 -0.38721 -0.58818 0.00278 7 + 13 0.111D-07 0.172D-08 -115.08909824 163.008414 -0.38721 -0.58818 0.00278 7 + 14 0.348D-08 0.355D-09 -115.08909824 163.008414 -0.38721 -0.58818 0.00278 7 + 15 0.853D-09 0.917D-10 -115.08909824 163.008414 -0.38721 -0.58818 0.00278 7 + 16 0.187D-09 0.231D-10 -115.08909824 163.008414 -0.38721 -0.58818 0.00278 7 + 17 0.530D-10 0.760D-11 -115.08909824 163.008414 -0.38721 -0.58818 0.00278 7 + 18 0.152D-10 0.175D-11 -115.08909824 163.008414 -0.38721 -0.58818 0.00278 7 + 19 0.334D-11 0.607D-12 -115.08909824 163.008414 -0.38721 -0.58818 0.00278 7 + 20 0.142D-11 0.175D-12 -115.08909824 163.008414 -0.38721 -0.58818 0.00278 7 + 21 0.398D-12 0.780D-13 -115.08909824 163.008414 -0.38721 -0.58818 0.00278 7 + 22 0.185D-12 0.427D-13 -115.08909824 163.008414 -0.38721 -0.58818 0.00278 0 + + Final occupancy: 9 + + !RHF STATE 1.1 Energy -115.089098244212 + Nuclear energy 40.30780037 + One-electron energy -236.90110541 + Two-electron energy 81.50420679 + Virial quotient -1.00128759 + !RHF STATE 1.1 Dipole moment -0.38720798 -0.58817889 0.00277888 + Dipole moment /Debye -0.98412005 -1.49490371 0.00706274 + + Orbital energies: + + 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 + -20.552621 -11.269754 -1.354103 -0.923083 -0.687880 -0.617655 -0.590047 -0.502059 -0.449143 0.138408 + + 11.1 + 0.178611 + + + ********************************************************************************************************************************** + DATASETS * FILE NREC LENGTH (MB) RECORD NAMES + 1 19 185.36 500 610 700 900 950 970 1000 129 960 1100 + VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S + 1400 1410 1200 1210 1080 1600 1650 1300 1700 + T V H0 H01 AOSYM SMH MOLCAS ERIS OPER + + 2 3 0.63 700 1000 2100 + GEOM BASIS RHF + + PROGRAMS * TOTAL RHF INT + CPU TIMES * 4.49 3.14 1.31 + REAL TIME * 5.47 SEC + DISK USED * 674.51 MB + GA USED * 0.00 MB (max) 0.00 MB (current) + ********************************************************************************************************************************** + + +1PROGRAM * CCSD (Closed-shell coupled cluster) Authors: C. Hampel, H.-J. Werner, 1991, M. Deegan, P.J. Knowles, 1992 + + + Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-12 + + CCSD(T) terms to be evaluated (factor= 1.000) + + + Number of core orbitals: 2 ( 2 ) + Number of closed-shell orbitals: 7 ( 7 ) + Number of external orbitals: 107 ( 107 ) + + Molecular orbitals read from record 2100.2 Type=RHF/CANONICAL (state 1.1) + + Number of N-1 electron functions: 7 + Number of N-2 electron functions: 28 + Number of singly external CSFs: 749 + Number of doubly external CSFs: 280875 + Total number of CSFs: 281625 + + Length of J-op integral file: 0.00 MB + Length of K-op integral file: 0.96 MB + Length of 3-ext integral record: 0.00 MB + + Memory could be reduced to 12.77 Mwords without degradation in triples + + Integral transformation finished. Total CPU: 0.48 sec, npass= 1 Memory used: 7.23 MW + + Reference energy: -115.08909824 + + MP2 singlet pair energy: -0.28103052 + MP2 triplet pair energy: -0.14730390 + MP2 correlation energy: -0.42833442 + MP2 total energy: -115.51743267 + + SCS-MP2 correlation energy: -0.42889239 (PS= 1.200000 PT= 0.333333) + SCS-MP2 total energy: -115.51799063 + + ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME + 1 1.11803228 -0.44561930 -115.53471755 -0.01728488 -0.00693412 0.12D-02 0.18D-02 1 1 1.03 + 2 1.12591404 -0.44680442 -115.53590266 -0.00118511 -0.00944925 0.16D-04 0.22D-03 2 2 1.62 + 3 1.12850569 -0.44688102 -115.53597926 -0.00007660 -0.00178371 0.75D-05 0.10D-04 3 3 2.23 + 4 1.12914583 -0.44688245 -115.53598069 -0.00000143 -0.00033294 0.35D-06 0.84D-06 4 4 2.83 + 5 1.12925131 -0.44688428 -115.53598252 -0.00000183 -0.00003994 0.11D-06 0.65D-07 5 5 3.43 + 6 1.12927630 -0.44688211 -115.53598036 0.00000217 -0.00000746 0.18D-07 0.50D-08 6 6 4.02 + 7 1.12927988 -0.44688202 -115.53598027 0.00000009 -0.00000027 0.26D-08 0.90D-09 6 2 4.63 + 8 1.12928123 -0.44688197 -115.53598021 0.00000005 0.00000002 0.42D-09 0.11D-09 6 1 5.23 + 9 1.12928197 -0.44688192 -115.53598016 0.00000005 -0.00000003 0.28D-10 0.17D-10 6 3 5.83 + 10 1.12928204 -0.44688193 -115.53598018 -0.00000002 0.00000007 0.25D-11 0.19D-11 6 4 6.43 + 11 1.12928191 -0.44688194 -115.53598019 -0.00000001 0.00000011 0.23D-12 0.12D-12 6 6 7.03 + 12 1.12928189 -0.44688194 -115.53598019 -0.00000000 0.00000001 0.27D-13 0.11D-13 6 5 7.64 + 13 1.12928189 -0.44688194 -115.53598019 -0.00000000 -0.00000000 0.56D-14 0.17D-14 6 2 8.24 + 14 1.12928189 -0.44688194 -115.53598019 0.00000000 -0.00000000 0.44D-15 0.14D-15 6 1 8.84 + 15 1.12928189 -0.44688194 -115.53598019 -0.00000000 -0.00000000 0.65D-16 0.28D-16 6 3 9.44 + 16 1.12928189 -0.44688194 -115.53598019 0.00000000 0.00000000 0.19D-16 0.34D-17 6 4 10.04 + 17 1.12928189 -0.44688194 -115.53598019 -0.00000000 0.00000000 0.13D-17 0.74D-18 6 5 10.64 + 18 1.12928189 -0.44688194 -115.53598019 -0.00000000 0.00000000 0.12D-18 0.49D-19 6 6 11.25 + 19 1.12928189 -0.44688194 -115.53598019 0.00000000 -0.00000000 0.28D-19 0.11D-19 6 2 11.85 + 20 1.12928189 -0.44688194 -115.53598019 0.00000000 -0.00000000 0.29D-20 0.10D-20 6 1 12.44 + + Norm of t1 vector: 0.04468696 S-energy: -0.00000000 T1 diagnostic: 0.00844504 + D1 diagnostic: 0.01722631 + + + Total CPU time for triples: 6.35 sec + + + RESULTS + ======= + + Reference energy -115.089098244212 + CCSD singlet pair energy -0.313137907380 + CCSD triplet pair energy -0.133744036631 + CCSD correlation energy -0.446881944011 + + Triples (T) contribution -0.014790229517 + Total correlation energy -0.461672173528 + + CCSD total energy -115.535980188223 + CCSD[T] energy -115.551236607076 + CCSD-T energy -115.550504756311 + !CCSD(T) total energy -115.550770417740 + + Timing summary (sec): + + STEP CPU(USER) SYS CPU(TOT) WALL + Transformation 0.49 0.06 0.55 0.55 + CCSD iterations 11.96 0.65 12.61 12.64 + Triples 6.35 0.13 6.48 6.48 + + Program statistics: + + Available memory in ccsd: 999999704 + Min. memory needed in ccsd: 915605 + Max. memory used in ccsd: 1141922 + Max. memory used in cckext: 874802 (20 integral passes) + + + + ********************************************************************************************************************************** + DATASETS * FILE NREC LENGTH (MB) RECORD NAMES + 1 20 224.76 500 610 700 900 950 970 1000 129 960 1100 + VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S + 1400 1410 1200 1210 1080 1600 1650 1300 1700 1380 + T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP + + 2 3 0.63 700 1000 2100 + GEOM BASIS RHF + + PROGRAMS * TOTAL CCSD(T) RHF INT + CPU TIMES * 23.29 18.80 3.14 1.31 + REAL TIME * 25.17 SEC + DISK USED * 674.51 MB + GA USED * 0.00 MB (max) 0.00 MB (current) + ********************************************************************************************************************************** + + CCSD(T) RHF-SCF + -115.55077042 -115.08909824 + ********************************************************************************************************************************** + Variable memory released diff --git a/examples/2_Methanol/molpro/CMA1/init_nosow/Disps/21/input.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/Disps/21/input.dat new file mode 100644 index 00000000..57e22215 --- /dev/null +++ b/examples/2_Methanol/molpro/CMA1/init_nosow/Disps/21/input.dat @@ -0,0 +1,20 @@ +*** Optimization of min3 +memory,1000,m +gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 +geomtyp=xyz + + bohr + geometry = { + 6 + arbitrary comment + C -1.3750717400 -0.0242765006 -0.0025888760 + O 1.3060140144 0.1207009570 -0.0010718519 + H -2.0778734743 1.9096129111 -0.0023630348 + H -2.1115506260 -0.9821880277 1.6853172083 + H -2.1064157508 -0.9764889494 -1.6785618022 + H 1.9411734167 -1.5774925105 -0.0007400534 +} + +basis=cc-pvtz +{rhf;maxit,200} +{ccsd(t);maxit,200} diff --git a/examples/2_Methanol/molpro/CMA1/init_nosow/Disps/21/output.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/Disps/21/output.dat new file mode 100644 index 00000000..23138ebd --- /dev/null +++ b/examples/2_Methanol/molpro/CMA1/init_nosow/Disps/21/output.dat @@ -0,0 +1,383 @@ + + Primary working directories : /tmp/601556.21.gen4.q + Secondary working directories : /tmp/601556.21.gen4.q + Wavefunction directory : /home/vulcan/mel64643/wfu/ + Main file repository : /tmp/601556.21.gen4.q/ + + ARCHNAME : Linux/x86_64 + FC : /opt/intel/compilers_and_libraries_2016.1.150/linux/bin/intel64/ifort + FCVERSION : 16.0.1 + BLASLIB : -mkl + id : ccgc + + Nodes nprocs + n066 1 + ga_uses_ma=false, calling ma_init with nominal heap. + GA-space will be limited to 8.0 MW (determined by -G option) + + Using customized tuning parameters: mindgm=10; mindgv=16; mindgc=4; mindgr=1; noblas=0; mincuda=1000; minvec=7 + default implementation of scratch files=df + + ***,Optimization of min3 + memory,1000,m + gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 + geomtyp=xyz + + bohr + geometry = { + 6 + arbitrary comment + C -1.3750717400 -0.0242765006 -0.0025888760 + O 1.3060140144 0.1207009570 -0.0010718519 + H -2.0778734743 1.9096129111 -0.0023630348 + H -2.1115506260 -0.9821880277 1.6853172083 + H -2.1064157508 -0.9764889494 -1.6785618022 + H 1.9411734167 -1.5774925105 -0.0007400534 + } + + basis=cc-pvtz + {rhf;maxit,200} + {ccsd(t);maxit,200} + + Variables initialized (661), CPU time= 0.00 sec + Commands initialized (458), CPU time= 0.00 sec, 486 directives. + Default parameters read. Elapsed time= 0.06 sec + + Checking input... + Passed +1 + + + *** PROGRAM SYSTEM MOLPRO *** + Copyright, University College Cardiff Consultants Limited, 2008 + + Version 2010.1 linked May 16 2016 07:17:05 + + + ********************************************************************************************************************************** + LABEL * Optimization of min3 + Linux-4.4.3/n066(x86_64) 64 bit mpp version DATE: 06-Nov-21 TIME: 15:42:01 + ********************************************************************************************************************************** + + SHA1: 9e8077add272b0f3cad6f7df79ec5211205f459d + ********************************************************************************************************************************** + + THRESHOLDS: + + ZERO = 1.00D-12 ONEINT = 1.00D-16 TWOINT = 1.00D-16 PREFAC = 1.00D-14 LOCALI = 1.00D-09 EORDER = 1.00D-04 + ENERGY = 1.00D-12 ETEST = 0.00D+00 EDENS = 0.00D+00 THRDEDEF= 1.00D-06 GRADIENT= 1.00D-02 STEP = 1.00D-03 + ORBITAL = 1.00D-10 CIVEC = 1.00D-05 COEFF = 1.00D-04 PRINTCI = 5.00D-02 PUNCHCI = 9.90D+01 OPTGRAD = 1.00D-06 + OPTENERG= 1.00D-06 OPTSTEP = 3.00D-04 THRGRAD = 1.00D-10 COMPRESS= 1.00D-13 VARMIN = 1.00D-07 VARMAX = 1.00D-03 + THRDOUB = 0.00D+00 THRDIV = 1.00D-05 THRRED = 1.00D-07 THRPSP = 1.00D+00 THRDC = 1.00D-10 THRCS = 1.00D-10 + THRNRM = 1.00D-08 THREQ = 0.00D+00 THRDE = 1.00D+00 THRREF = 1.00D-05 SPARFAC = 1.00D+00 THRDLP = 1.00D-07 + THRDIA = 1.00D-10 THRDLS = 1.00D-07 THRGPS = 0.00D+00 THRKEX = 0.00D+00 THRDIS = 2.00D-01 THRVAR = 1.00D-10 + THRLOC = 1.00D-06 THRGAP = 1.00D-06 THRLOCT = -1.00D+00 THRGAPT = -1.00D+00 THRORB = 1.00D-06 THRMLTP = 0.00D+00 + THRCPQCI= 1.00D-10 KEXTA = 0.00D+00 THRCOARS= 0.00D+00 SYMTOL = 1.00D-06 GRADTOL = 1.00D-06 THROVL = 1.00D-08 + THRORTH = 1.00D-08 GRID = 1.00D-06 GRIDMAX = 1.00D-03 DTMAX = 0.00D+00 + + SETTING GEOMTYP = XYZ + ZUNIT=BOHR + + + Variable memory set to 1000000000 words, buffer space 230000 words + + SETTING BASIS = CC-PVTZ + + + Recomputing integrals since basis changed + + + Using spherical harmonics + + Library entry C S cc-pVTZ selected for orbital group 1 + Library entry C P cc-pVTZ selected for orbital group 1 + Library entry C D cc-pVTZ selected for orbital group 1 + Library entry C F cc-pVTZ selected for orbital group 1 + Library entry O S cc-pVTZ selected for orbital group 2 + Library entry O P cc-pVTZ selected for orbital group 2 + Library entry O D cc-pVTZ selected for orbital group 2 + Library entry O F cc-pVTZ selected for orbital group 2 + Library entry H S cc-pVTZ selected for orbital group 3 + Library entry H P cc-pVTZ selected for orbital group 3 + Library entry H D cc-pVTZ selected for orbital group 3 + +1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 + + Geometry written to block 1 of record 700 + + + Point group C1 + + + + ATOMIC COORDINATES + + NR ATOM CHARGE X Y Z + + 1 C 6.00 -1.375071740 -0.024276501 -0.002588876 + 2 O 8.00 1.306014014 0.120700957 -0.001071852 + 3 H 1.00 -2.077873474 1.909612911 -0.002363035 + 4 H 1.00 -2.111550626 -0.982188028 1.685317208 + 5 H 1.00 -2.106415751 -0.976488949 -1.678561802 + 6 H 1.00 1.941173417 -1.577492510 -0.000740053 + + Bond lengths in Bohr (Angstrom) + + 1-2 2.685003089 1-3 2.057634221 1-4 2.075818536 1-5 2.061663857 2-6 1.813088147 + ( 1.420842441) ( 1.088853134) ( 1.098475859) ( 1.090985526) ( 0.959444925) + + Bond angles + + 1-2-6 107.41163051 2-1-3 106.87662024 2-1-4 112.25499801 2-1-5 112.30984791 + + 3-1-4 108.20630800 3-1-5 108.24110263 4-1-5 108.78513717 + + NUCLEAR CHARGE: 18 + NUMBER OF PRIMITIVE AOS: 162 + NUMBER OF SYMMETRY AOS: 148 + NUMBER OF CONTRACTIONS: 116 ( 116A ) + NUMBER OF CORE ORBITALS: 2 ( 2A ) + NUMBER OF VALENCE ORBITALS: 12 ( 12A ) + + + NUCLEAR REPULSION ENERGY 40.30784197 + + + Eigenvalues of metric + + 1 0.133E-02 0.180E-02 0.191E-02 0.235E-02 0.330E-02 0.461E-02 0.738E-02 0.100E-01 + + + Contracted 2-electron integrals neglected if value below 1.0D-16 + AO integral compression algorithm 1 Integral accuracy 1.0D-16 + + 207.618 MB (compressed) written to integral file ( 97.5%) + + Node minimum: 207.618 MB, node maximum: 207.618 MB + + + NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 23028291. BUFFER LENGTH: 32768 + NUMBER OF SEGMENTS: 2 SEGMENT LENGTH: 15997996 RECORD LENGTH: 524288 + + Memory used in sort: 16.56 MW + + SORT1 READ 26631627. AND WROTE 22815836. INTEGRALS IN 67 RECORDS. CPU TIME: 0.24 SEC, REAL TIME: 0.38 SEC + SORT2 READ 22815836. AND WROTE 23028291. INTEGRALS IN 792 RECORDS. CPU TIME: 0.20 SEC, REAL TIME: 0.31 SEC + + FILE SIZES: FILE 1: 185.1 MBYTE, FILE 4: 281.1 MBYTE, TOTAL: 466.2 MBYTE + + OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 + + + ********************************************************************************************************************************** + DATASETS * FILE NREC LENGTH (MB) RECORD NAMES + 1 19 185.30 500 610 700 900 950 970 1000 129 960 1100 + VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S + 1400 1410 1200 1210 1080 1600 1650 1300 1700 + T V H0 H01 AOSYM SMH MOLCAS ERIS OPER + + PROGRAMS * TOTAL INT + CPU TIMES * 1.56 1.51 + REAL TIME * 2.10 SEC + DISK USED * 674.45 MB + GA USED * 0.00 MB (max) 0.00 MB (current) + ********************************************************************************************************************************** + +1PROGRAM * RHF-SCF (CLOSED SHELL) Authors: W. Meyer, H.-J. Werner + + + NUMBER OF ELECTRONS: 9+ 9- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet + CONVERGENCE THRESHOLDS: 1.00E-10 (Density) 1.00E-13 (Energy) + MAX. NUMBER OF ITERATIONS: 200 + INTERPOLATION TYPE: DIIS + INTERPOLATION STEPS: 2 (START) 1 (STEP) + LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) + + + + Orbital guess generated from atomic densities. Full valence occupancy: 14 + + Molecular orbital dump at record 2100.2 + + ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS + 1 0.000D+00 0.000D+00 -115.05315963 164.437871 -0.48600 -0.90498 0.00081 0 + 2 0.000D+00 0.474D-02 -115.08147551 161.988609 -0.29810 -0.50138 -0.00200 1 + 3 0.784D-02 0.254D-02 -115.08855909 163.158769 -0.38985 -0.59914 -0.00226 2 + 4 0.257D-02 0.497D-03 -115.08906598 163.003349 -0.38295 -0.59316 -0.00259 3 + 5 0.686D-03 0.981D-04 -115.08909691 163.010450 -0.38657 -0.58843 -0.00274 4 + 6 0.186D-03 0.186D-04 -115.08909827 163.009031 -0.38697 -0.58843 -0.00278 5 + 7 0.479D-04 0.393D-05 -115.08909832 163.008119 -0.38716 -0.58822 -0.00278 6 + 8 0.910D-05 0.119D-05 -115.08909833 163.008582 -0.38719 -0.58819 -0.00278 7 + 9 0.233D-05 0.323D-06 -115.08909833 163.008477 -0.38720 -0.58818 -0.00278 6 + 10 0.767D-06 0.597D-07 -115.08909833 163.008488 -0.38720 -0.58818 -0.00278 6 + 11 0.159D-06 0.150D-07 -115.08909833 163.008492 -0.38720 -0.58818 -0.00278 6 + 12 0.299D-07 0.633D-08 -115.08909833 163.008490 -0.38720 -0.58818 -0.00278 7 + 13 0.111D-07 0.172D-08 -115.08909833 163.008490 -0.38720 -0.58818 -0.00278 7 + 14 0.348D-08 0.355D-09 -115.08909833 163.008490 -0.38720 -0.58818 -0.00278 7 + 15 0.853D-09 0.917D-10 -115.08909833 163.008490 -0.38720 -0.58818 -0.00278 7 + 16 0.186D-09 0.231D-10 -115.08909833 163.008490 -0.38720 -0.58818 -0.00278 7 + 17 0.530D-10 0.759D-11 -115.08909833 163.008490 -0.38720 -0.58818 -0.00278 7 + 18 0.151D-10 0.175D-11 -115.08909833 163.008490 -0.38720 -0.58818 -0.00278 7 + 19 0.335D-11 0.604D-12 -115.08909833 163.008490 -0.38720 -0.58818 -0.00278 7 + 20 0.138D-11 0.178D-12 -115.08909833 163.008490 -0.38720 -0.58818 -0.00278 7 + 21 0.409D-12 0.795D-13 -115.08909833 163.008490 -0.38720 -0.58818 -0.00278 7 + 22 0.189D-12 0.314D-13 -115.08909833 163.008490 -0.38720 -0.58818 -0.00278 8 + 23 0.127D-12 0.356D-13 -115.08909833 163.008490 -0.38720 -0.58818 -0.00278 0 + + Final occupancy: 9 + + !RHF STATE 1.1 Energy -115.089098326430 + Nuclear energy 40.30784197 + One-electron energy -236.90118534 + Two-electron energy 81.50424504 + Virial quotient -1.00128758 + !RHF STATE 1.1 Dipole moment -0.38720163 -0.58817780 -0.00278393 + Dipole moment /Debye -0.98410393 -1.49490094 -0.00707557 + + Orbital energies: + + 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 + -20.552621 -11.269754 -1.354104 -0.923083 -0.687881 -0.617655 -0.590048 -0.502059 -0.449142 0.138408 + + 11.1 + 0.178611 + + + ********************************************************************************************************************************** + DATASETS * FILE NREC LENGTH (MB) RECORD NAMES + 1 19 185.30 500 610 700 900 950 970 1000 129 960 1100 + VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S + 1400 1410 1200 1210 1080 1600 1650 1300 1700 + T V H0 H01 AOSYM SMH MOLCAS ERIS OPER + + 2 3 0.63 700 1000 2100 + GEOM BASIS RHF + + PROGRAMS * TOTAL RHF INT + CPU TIMES * 5.28 3.72 1.51 + REAL TIME * 6.32 SEC + DISK USED * 674.45 MB + GA USED * 0.00 MB (max) 0.00 MB (current) + ********************************************************************************************************************************** + + +1PROGRAM * CCSD (Closed-shell coupled cluster) Authors: C. Hampel, H.-J. Werner, 1991, M. Deegan, P.J. Knowles, 1992 + + + Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-12 + + CCSD(T) terms to be evaluated (factor= 1.000) + + + Number of core orbitals: 2 ( 2 ) + Number of closed-shell orbitals: 7 ( 7 ) + Number of external orbitals: 107 ( 107 ) + + Molecular orbitals read from record 2100.2 Type=RHF/CANONICAL (state 1.1) + + Number of N-1 electron functions: 7 + Number of N-2 electron functions: 28 + Number of singly external CSFs: 749 + Number of doubly external CSFs: 280875 + Total number of CSFs: 281625 + + Length of J-op integral file: 0.00 MB + Length of K-op integral file: 0.96 MB + Length of 3-ext integral record: 0.00 MB + + Memory could be reduced to 12.77 Mwords without degradation in triples + + Integral transformation finished. Total CPU: 0.59 sec, npass= 1 Memory used: 7.23 MW + + Reference energy: -115.08909833 + + MP2 singlet pair energy: -0.28103045 + MP2 triplet pair energy: -0.14730388 + MP2 correlation energy: -0.42833434 + MP2 total energy: -115.51743266 + + SCS-MP2 correlation energy: -0.42889229 (PS= 1.200000 PT= 0.333333) + SCS-MP2 total energy: -115.51799062 + + ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME + 1 1.11803223 -0.44561924 -115.53471756 -0.01728490 -0.00693415 0.12D-02 0.18D-02 1 1 1.22 + 2 1.12591398 -0.44680435 -115.53590268 -0.00118512 -0.00944924 0.16D-04 0.22D-03 2 2 1.90 + 3 1.12850563 -0.44688095 -115.53597928 -0.00007660 -0.00178371 0.75D-05 0.10D-04 3 3 2.59 + 4 1.12914577 -0.44688238 -115.53598071 -0.00000143 -0.00033294 0.35D-06 0.84D-06 4 4 3.26 + 5 1.12925125 -0.44688421 -115.53598254 -0.00000183 -0.00003994 0.11D-06 0.65D-07 5 5 3.95 + 6 1.12927624 -0.44688205 -115.53598037 0.00000217 -0.00000746 0.18D-07 0.50D-08 6 6 4.63 + 7 1.12927982 -0.44688195 -115.53598028 0.00000009 -0.00000027 0.26D-08 0.90D-09 6 2 5.32 + 8 1.12928117 -0.44688190 -115.53598023 0.00000005 0.00000002 0.42D-09 0.11D-09 6 1 6.00 + 9 1.12928190 -0.44688185 -115.53598018 0.00000005 -0.00000003 0.28D-10 0.17D-10 6 3 6.70 + 10 1.12928198 -0.44688187 -115.53598019 -0.00000002 0.00000007 0.25D-11 0.19D-11 6 4 7.39 + 11 1.12928185 -0.44688187 -115.53598020 -0.00000001 0.00000011 0.23D-12 0.12D-12 6 6 8.08 + 12 1.12928183 -0.44688188 -115.53598020 -0.00000000 0.00000001 0.27D-13 0.11D-13 6 5 8.76 + 13 1.12928183 -0.44688188 -115.53598020 -0.00000000 -0.00000000 0.56D-14 0.17D-14 6 2 9.44 + 14 1.12928183 -0.44688188 -115.53598020 0.00000000 -0.00000000 0.44D-15 0.14D-15 6 1 10.12 + 15 1.12928183 -0.44688188 -115.53598020 -0.00000000 -0.00000000 0.65D-16 0.28D-16 6 3 10.81 + 16 1.12928183 -0.44688188 -115.53598020 0.00000000 0.00000000 0.19D-16 0.34D-17 6 4 11.49 + 17 1.12928183 -0.44688188 -115.53598020 -0.00000000 0.00000000 0.13D-17 0.74D-18 6 5 12.18 + 18 1.12928183 -0.44688188 -115.53598020 -0.00000000 0.00000000 0.12D-18 0.49D-19 6 6 12.86 + 19 1.12928183 -0.44688188 -115.53598020 0.00000000 -0.00000000 0.28D-19 0.11D-19 6 2 13.55 + 20 1.12928183 -0.44688188 -115.53598020 0.00000000 -0.00000000 0.29D-20 0.10D-20 6 1 14.25 + + Norm of t1 vector: 0.04468688 S-energy: -0.00000000 T1 diagnostic: 0.00844503 + D1 diagnostic: 0.01722617 + + + Total CPU time for triples: 7.24 sec + + + RESULTS + ======= + + Reference energy -115.089098326429 + CCSD singlet pair energy -0.313137836712 + CCSD triplet pair energy -0.133744040897 + CCSD correlation energy -0.446881877609 + + Triples (T) contribution -0.014790214385 + Total correlation energy -0.461672091994 + + CCSD total energy -115.535980204039 + CCSD[T] energy -115.551236606486 + CCSD-T energy -115.550504757876 + !CCSD(T) total energy -115.550770418424 + + Timing summary (sec): + + STEP CPU(USER) SYS CPU(TOT) WALL + Transformation 0.60 0.06 0.66 0.68 + CCSD iterations 13.65 0.72 14.37 14.39 + Triples 7.24 0.13 7.37 7.37 + + Program statistics: + + Available memory in ccsd: 999999704 + Min. memory needed in ccsd: 915605 + Max. memory used in ccsd: 1141922 + Max. memory used in cckext: 874802 (20 integral passes) + + + + ********************************************************************************************************************************** + DATASETS * FILE NREC LENGTH (MB) RECORD NAMES + 1 20 224.70 500 610 700 900 950 970 1000 129 960 1100 + VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S + 1400 1410 1200 1210 1080 1600 1650 1300 1700 1380 + T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP + + 2 3 0.63 700 1000 2100 + GEOM BASIS RHF + + PROGRAMS * TOTAL CCSD(T) RHF INT + CPU TIMES * 26.79 21.51 3.72 1.51 + REAL TIME * 28.79 SEC + DISK USED * 674.45 MB + GA USED * 0.00 MB (max) 0.00 MB (current) + ********************************************************************************************************************************** + + CCSD(T) RHF-SCF + -115.55077042 -115.08909833 + ********************************************************************************************************************************** + Variable memory released diff --git a/examples/2_Methanol/molpro/CMA1/init_nosow/Disps/22/input.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/Disps/22/input.dat new file mode 100644 index 00000000..50fb618f --- /dev/null +++ b/examples/2_Methanol/molpro/CMA1/init_nosow/Disps/22/input.dat @@ -0,0 +1,20 @@ +*** Optimization of min3 +memory,1000,m +gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 +geomtyp=xyz + + bohr + geometry = { + 6 + arbitrary comment + C -1.3747740875 -0.0267242901 -0.0000001201 + O 1.3061470906 0.1197257960 0.0000000527 + H -2.0809993291 1.9159424001 -0.0000792632 + H -2.1079029088 -0.9802337731 1.6802183491 + H -2.1078941266 -0.9803660288 -1.6801457575 + H 1.9416992014 -1.5784762242 -0.0000016711 +} + +basis=cc-pvtz +{rhf;maxit,200} +{ccsd(t);maxit,200} diff --git a/examples/2_Methanol/molpro/CMA1/init_nosow/Disps/22/output.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/Disps/22/output.dat new file mode 100644 index 00000000..ceaf4ee5 --- /dev/null +++ b/examples/2_Methanol/molpro/CMA1/init_nosow/Disps/22/output.dat @@ -0,0 +1,384 @@ + + Primary working directories : /tmp/601556.22.gen4.q + Secondary working directories : /tmp/601556.22.gen4.q + Wavefunction directory : /home/vulcan/mel64643/wfu/ + Main file repository : /tmp/601556.22.gen4.q/ + + ARCHNAME : Linux/x86_64 + FC : /opt/intel/compilers_and_libraries_2016.1.150/linux/bin/intel64/ifort + FCVERSION : 16.0.1 + BLASLIB : -mkl + id : ccgc + + Nodes nprocs + n035 1 + ga_uses_ma=false, calling ma_init with nominal heap. + GA-space will be limited to 8.0 MW (determined by -G option) + + Using customized tuning parameters: mindgm=10; mindgv=16; mindgc=4; mindgr=1; noblas=0; mincuda=1000; minvec=7 + default implementation of scratch files=df + + ***,Optimization of min3 + memory,1000,m + gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 + geomtyp=xyz + + bohr + geometry = { + 6 + arbitrary comment + C -1.3747740875 -0.0267242901 -0.0000001201 + O 1.3061470906 0.1197257960 0.0000000527 + H -2.0809993291 1.9159424001 -0.0000792632 + H -2.1079029088 -0.9802337731 1.6802183491 + H -2.1078941266 -0.9803660288 -1.6801457575 + H 1.9416992014 -1.5784762242 -0.0000016711 + } + + basis=cc-pvtz + {rhf;maxit,200} + {ccsd(t);maxit,200} + + Variables initialized (661), CPU time= 0.00 sec + Commands initialized (458), CPU time= 0.01 sec, 486 directives. + Default parameters read. Elapsed time= 0.06 sec + + Checking input... + Passed +1 + + + *** PROGRAM SYSTEM MOLPRO *** + Copyright, University College Cardiff Consultants Limited, 2008 + + Version 2010.1 linked May 16 2016 07:17:05 + + + ********************************************************************************************************************************** + LABEL * Optimization of min3 + Linux-4.4.3/n035(x86_64) 64 bit mpp version DATE: 06-Nov-21 TIME: 15:42:01 + ********************************************************************************************************************************** + + SHA1: 9e8077add272b0f3cad6f7df79ec5211205f459d + ********************************************************************************************************************************** + + THRESHOLDS: + + ZERO = 1.00D-12 ONEINT = 1.00D-16 TWOINT = 1.00D-16 PREFAC = 1.00D-14 LOCALI = 1.00D-09 EORDER = 1.00D-04 + ENERGY = 1.00D-12 ETEST = 0.00D+00 EDENS = 0.00D+00 THRDEDEF= 1.00D-06 GRADIENT= 1.00D-02 STEP = 1.00D-03 + ORBITAL = 1.00D-10 CIVEC = 1.00D-05 COEFF = 1.00D-04 PRINTCI = 5.00D-02 PUNCHCI = 9.90D+01 OPTGRAD = 1.00D-06 + OPTENERG= 1.00D-06 OPTSTEP = 3.00D-04 THRGRAD = 1.00D-10 COMPRESS= 1.00D-13 VARMIN = 1.00D-07 VARMAX = 1.00D-03 + THRDOUB = 0.00D+00 THRDIV = 1.00D-05 THRRED = 1.00D-07 THRPSP = 1.00D+00 THRDC = 1.00D-10 THRCS = 1.00D-10 + THRNRM = 1.00D-08 THREQ = 0.00D+00 THRDE = 1.00D+00 THRREF = 1.00D-05 SPARFAC = 1.00D+00 THRDLP = 1.00D-07 + THRDIA = 1.00D-10 THRDLS = 1.00D-07 THRGPS = 0.00D+00 THRKEX = 0.00D+00 THRDIS = 2.00D-01 THRVAR = 1.00D-10 + THRLOC = 1.00D-06 THRGAP = 1.00D-06 THRLOCT = -1.00D+00 THRGAPT = -1.00D+00 THRORB = 1.00D-06 THRMLTP = 0.00D+00 + THRCPQCI= 1.00D-10 KEXTA = 0.00D+00 THRCOARS= 0.00D+00 SYMTOL = 1.00D-06 GRADTOL = 1.00D-06 THROVL = 1.00D-08 + THRORTH = 1.00D-08 GRID = 1.00D-06 GRIDMAX = 1.00D-03 DTMAX = 0.00D+00 + + SETTING GEOMTYP = XYZ + ZUNIT=BOHR + + + Variable memory set to 1000000000 words, buffer space 230000 words + + SETTING BASIS = CC-PVTZ + + + Recomputing integrals since basis changed + + + Using spherical harmonics + + Library entry C S cc-pVTZ selected for orbital group 1 + Library entry C P cc-pVTZ selected for orbital group 1 + Library entry C D cc-pVTZ selected for orbital group 1 + Library entry C F cc-pVTZ selected for orbital group 1 + Library entry O S cc-pVTZ selected for orbital group 2 + Library entry O P cc-pVTZ selected for orbital group 2 + Library entry O D cc-pVTZ selected for orbital group 2 + Library entry O F cc-pVTZ selected for orbital group 2 + Library entry H S cc-pVTZ selected for orbital group 3 + Library entry H P cc-pVTZ selected for orbital group 3 + Library entry H D cc-pVTZ selected for orbital group 3 + +1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 + + Geometry written to block 1 of record 700 + + + Point group C1 + + + + ATOMIC COORDINATES + + NR ATOM CHARGE X Y Z + + 1 C 6.00 -1.374774088 -0.026724290 -0.000000120 + 2 O 8.00 1.306147091 0.119725796 0.000000053 + 3 H 1.00 -2.080999329 1.915942400 -0.000079263 + 4 H 1.00 -2.107902909 -0.980233773 1.680218349 + 5 H 1.00 -2.107894127 -0.980366029 -1.680145758 + 6 H 1.00 1.941699201 -1.578476224 -0.000001671 + + Bond lengths in Bohr (Angstrom) + + 1-2 2.684918247 1-3 2.067052967 1-4 2.066347577 1-5 2.066346273 2-6 1.813233738 + ( 1.420797544) ( 1.093837320) ( 1.093464043) ( 1.093463354) ( 0.959521968) + + Bond angles + + 1-2-6 107.39158602 2-1-3 106.85114625 2-1-4 112.29875892 2-1-5 112.29873362 + + 3-1-4 108.20945442 3-1-5 108.20942651 4-1-5 108.80321979 + + NUCLEAR CHARGE: 18 + NUMBER OF PRIMITIVE AOS: 162 + NUMBER OF SYMMETRY AOS: 148 + NUMBER OF CONTRACTIONS: 116 ( 116A ) + NUMBER OF CORE ORBITALS: 2 ( 2A ) + NUMBER OF VALENCE ORBITALS: 12 ( 12A ) + + + NUCLEAR REPULSION ENERGY 40.29896900 + + + Eigenvalues of metric + + 1 0.134E-02 0.182E-02 0.190E-02 0.235E-02 0.330E-02 0.461E-02 0.738E-02 0.100E-01 + + + Contracted 2-electron integrals neglected if value below 1.0D-16 + AO integral compression algorithm 1 Integral accuracy 1.0D-16 + + 196.346 MB (compressed) written to integral file ( 92.1%) + + Node minimum: 196.346 MB, node maximum: 196.346 MB + + + NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 23028291. BUFFER LENGTH: 32768 + NUMBER OF SEGMENTS: 2 SEGMENT LENGTH: 15997996 RECORD LENGTH: 524288 + + Memory used in sort: 16.56 MW + + SORT1 READ 26631627. AND WROTE 22813185. INTEGRALS IN 67 RECORDS. CPU TIME: 0.25 SEC, REAL TIME: 0.41 SEC + SORT2 READ 22813185. AND WROTE 23028291. INTEGRALS IN 749 RECORDS. CPU TIME: 0.22 SEC, REAL TIME: 0.33 SEC + + FILE SIZES: FILE 1: 175.9 MBYTE, FILE 4: 281.1 MBYTE, TOTAL: 456.9 MBYTE + + OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 + + + ********************************************************************************************************************************** + DATASETS * FILE NREC LENGTH (MB) RECORD NAMES + 1 19 176.02 500 610 700 900 950 970 1000 129 960 1100 + VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S + 1400 1410 1200 1210 1080 1600 1650 1300 1700 + T V H0 H01 AOSYM SMH MOLCAS ERIS OPER + + PROGRAMS * TOTAL INT + CPU TIMES * 1.75 1.70 + REAL TIME * 2.30 SEC + DISK USED * 653.90 MB + GA USED * 0.00 MB (max) 0.00 MB (current) + ********************************************************************************************************************************** + +1PROGRAM * RHF-SCF (CLOSED SHELL) Authors: W. Meyer, H.-J. Werner + + + NUMBER OF ELECTRONS: 9+ 9- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet + CONVERGENCE THRESHOLDS: 1.00E-10 (Density) 1.00E-13 (Energy) + MAX. NUMBER OF ITERATIONS: 200 + INTERPOLATION TYPE: DIIS + INTERPOLATION STEPS: 2 (START) 1 (STEP) + LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) + + + + Orbital guess generated from atomic densities. Full valence occupancy: 14 + + Molecular orbital dump at record 2100.2 + + ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS + 1 0.000D+00 0.000D+00 -115.05313165 164.420026 -0.48571 -0.90402 -0.00000 0 + 2 0.000D+00 0.474D-02 -115.08143719 161.973277 -0.29761 -0.50272 -0.00000 1 + 3 0.784D-02 0.254D-02 -115.08852652 163.142439 -0.38935 -0.60085 -0.00000 2 + 4 0.257D-02 0.497D-03 -115.08903340 162.987130 -0.38245 -0.59516 -0.00000 3 + 5 0.686D-03 0.981D-04 -115.08906433 162.994300 -0.38606 -0.59056 -0.00000 4 + 6 0.186D-03 0.186D-04 -115.08906569 162.992822 -0.38646 -0.59058 -0.00000 5 + 7 0.478D-04 0.392D-05 -115.08906575 162.991939 -0.38665 -0.59038 -0.00000 6 + 8 0.911D-05 0.118D-05 -115.08906575 162.992396 -0.38668 -0.59035 -0.00000 7 + 9 0.231D-05 0.322D-06 -115.08906575 162.992289 -0.38669 -0.59034 -0.00000 6 + 10 0.765D-06 0.600D-07 -115.08906575 162.992300 -0.38669 -0.59034 -0.00000 6 + 11 0.159D-06 0.151D-07 -115.08906575 162.992304 -0.38669 -0.59034 -0.00000 6 + 12 0.299D-07 0.637D-08 -115.08906575 162.992302 -0.38669 -0.59034 -0.00000 7 + 13 0.112D-07 0.172D-08 -115.08906575 162.992302 -0.38669 -0.59034 -0.00000 7 + 14 0.348D-08 0.354D-09 -115.08906575 162.992302 -0.38669 -0.59034 -0.00000 7 + 15 0.850D-09 0.907D-10 -115.08906575 162.992302 -0.38669 -0.59034 -0.00000 7 + 16 0.184D-09 0.225D-10 -115.08906575 162.992302 -0.38669 -0.59034 -0.00000 7 + 17 0.519D-10 0.727D-11 -115.08906575 162.992302 -0.38669 -0.59034 -0.00000 7 + 18 0.144D-10 0.158D-11 -115.08906575 162.992302 -0.38669 -0.59034 -0.00000 7 + 19 0.305D-11 0.505D-12 -115.08906575 162.992302 -0.38669 -0.59034 -0.00000 7 + 20 0.114D-11 0.126D-12 -115.08906575 162.992302 -0.38669 -0.59034 -0.00000 7 + 21 0.338D-12 0.481D-13 -115.08906575 162.992302 -0.38669 -0.59034 -0.00000 7 + 22 0.135D-12 0.264D-13 -115.08906575 162.992302 -0.38669 -0.59034 -0.00000 8 + 23 0.974D-13 0.175D-13 -115.08906575 162.992302 -0.38669 -0.59034 -0.00000 8 + 24 0.507D-13 0.259D-13 -115.08906575 162.992302 -0.38669 -0.59034 -0.00000 0 + + Final occupancy: 9 + + !RHF STATE 1.1 Energy -115.089065750492 + Nuclear energy 40.29896900 + One-electron energy -236.88418575 + Two-electron energy 81.49615100 + Virial quotient -1.00131936 + !RHF STATE 1.1 Dipole moment -0.38668983 -0.59034230 -0.00000262 + Dipole moment /Debye -0.98280315 -1.50040217 -0.00000667 + + Orbital energies: + + 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 + -20.552675 -11.270041 -1.354142 -0.922742 -0.687957 -0.618024 -0.589381 -0.501639 -0.449341 0.138380 + + 11.1 + 0.178561 + + + ********************************************************************************************************************************** + DATASETS * FILE NREC LENGTH (MB) RECORD NAMES + 1 19 176.02 500 610 700 900 950 970 1000 129 960 1100 + VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S + 1400 1410 1200 1210 1080 1600 1650 1300 1700 + T V H0 H01 AOSYM SMH MOLCAS ERIS OPER + + 2 3 0.63 700 1000 2100 + GEOM BASIS RHF + + PROGRAMS * TOTAL RHF INT + CPU TIMES * 6.00 4.24 1.70 + REAL TIME * 7.03 SEC + DISK USED * 653.90 MB + GA USED * 0.00 MB (max) 0.00 MB (current) + ********************************************************************************************************************************** + + +1PROGRAM * CCSD (Closed-shell coupled cluster) Authors: C. Hampel, H.-J. Werner, 1991, M. Deegan, P.J. Knowles, 1992 + + + Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-12 + + CCSD(T) terms to be evaluated (factor= 1.000) + + + Number of core orbitals: 2 ( 2 ) + Number of closed-shell orbitals: 7 ( 7 ) + Number of external orbitals: 107 ( 107 ) + + Molecular orbitals read from record 2100.2 Type=RHF/CANONICAL (state 1.1) + + Number of N-1 electron functions: 7 + Number of N-2 electron functions: 28 + Number of singly external CSFs: 749 + Number of doubly external CSFs: 280875 + Total number of CSFs: 281625 + + Length of J-op integral file: 0.00 MB + Length of K-op integral file: 0.96 MB + Length of 3-ext integral record: 0.00 MB + + Memory could be reduced to 12.77 Mwords without degradation in triples + + Integral transformation finished. Total CPU: 0.72 sec, npass= 1 Memory used: 7.23 MW + + Reference energy: -115.08906575 + + MP2 singlet pair energy: -0.28104997 + MP2 triplet pair energy: -0.14730591 + MP2 correlation energy: -0.42835588 + MP2 total energy: -115.51742163 + + SCS-MP2 correlation energy: -0.42891697 (PS= 1.200000 PT= 0.333333) + SCS-MP2 total energy: -115.51798272 + + ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME + 1 1.11808214 -0.44564410 -115.53470986 -0.01728823 -0.00693158 0.12D-02 0.18D-02 1 1 1.60 + 2 1.12597245 -0.44683106 -115.53589681 -0.00118696 -0.00945438 0.16D-04 0.22D-03 2 2 2.50 + 3 1.12856910 -0.44690802 -115.53597377 -0.00007696 -0.00178630 0.75D-05 0.10D-04 3 3 3.41 + 4 1.12921031 -0.44690950 -115.53597525 -0.00000147 -0.00033336 0.35D-06 0.84D-06 4 4 4.31 + 5 1.12931587 -0.44691135 -115.53597710 -0.00000185 -0.00003996 0.11D-06 0.66D-07 5 5 5.23 + 6 1.12934086 -0.44690919 -115.53597494 0.00000216 -0.00000746 0.18D-07 0.50D-08 6 6 6.14 + 7 1.12934443 -0.44690910 -115.53597485 0.00000009 -0.00000027 0.26D-08 0.89D-09 6 2 7.05 + 8 1.12934577 -0.44690905 -115.53597480 0.00000005 0.00000002 0.42D-09 0.11D-09 6 1 7.97 + 9 1.12934651 -0.44690899 -115.53597474 0.00000005 -0.00000003 0.28D-10 0.17D-10 6 3 8.88 + 10 1.12934658 -0.44690901 -115.53597476 -0.00000002 0.00000007 0.26D-11 0.19D-11 6 4 9.78 + 11 1.12934645 -0.44690902 -115.53597477 -0.00000001 0.00000011 0.23D-12 0.12D-12 6 6 10.69 + 12 1.12934643 -0.44690902 -115.53597477 -0.00000000 0.00000001 0.27D-13 0.11D-13 6 5 11.61 + 13 1.12934643 -0.44690902 -115.53597477 -0.00000000 -0.00000000 0.56D-14 0.17D-14 6 2 12.52 + 14 1.12934643 -0.44690902 -115.53597477 0.00000000 -0.00000000 0.44D-15 0.14D-15 6 1 13.43 + 15 1.12934643 -0.44690902 -115.53597477 -0.00000000 -0.00000000 0.63D-16 0.28D-16 6 3 14.34 + 16 1.12934643 -0.44690902 -115.53597477 0.00000000 0.00000000 0.18D-16 0.34D-17 6 4 15.26 + 17 1.12934643 -0.44690902 -115.53597477 -0.00000000 0.00000000 0.12D-17 0.73D-18 6 5 16.17 + 18 1.12934643 -0.44690902 -115.53597477 -0.00000000 0.00000000 0.93D-19 0.45D-19 6 6 17.08 + 19 1.12934643 -0.44690902 -115.53597477 0.00000000 -0.00000000 0.19D-19 0.98D-20 6 2 18.00 + 20 1.12934643 -0.44690902 -115.53597477 0.00000000 -0.00000000 0.13D-20 0.74D-21 6 1 18.90 + + Norm of t1 vector: 0.04469648 S-energy: -0.00000000 T1 diagnostic: 0.00844684 + D1 diagnostic: 0.01723974 + + + Total CPU time for triples: 9.34 sec + + + RESULTS + ======= + + Reference energy -115.089065750492 + CCSD singlet pair energy -0.313170286261 + CCSD triplet pair energy -0.133738734506 + CCSD correlation energy -0.446909020768 + + Triples (T) contribution -0.014795004287 + Total correlation energy -0.461704025055 + + CCSD total energy -115.535974771259 + CCSD[T] energy -115.551236426239 + CCSD-T energy -115.550503899434 + !CCSD(T) total energy -115.550769775547 + + Timing summary (sec): + + STEP CPU(USER) SYS CPU(TOT) WALL + Transformation 0.74 0.08 0.82 0.82 + CCSD iterations 18.16 0.72 18.88 18.94 + Triples 9.34 0.11 9.45 9.45 + + Program statistics: + + Available memory in ccsd: 999999704 + Min. memory needed in ccsd: 915605 + Max. memory used in ccsd: 1141922 + Max. memory used in cckext: 874802 (20 integral passes) + + + + ********************************************************************************************************************************** + DATASETS * FILE NREC LENGTH (MB) RECORD NAMES + 1 20 215.42 500 610 700 900 950 970 1000 129 960 1100 + VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S + 1400 1410 1200 1210 1080 1600 1650 1300 1700 1380 + T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP + + 2 3 0.63 700 1000 2100 + GEOM BASIS RHF + + PROGRAMS * TOTAL CCSD(T) RHF INT + CPU TIMES * 34.25 28.25 4.24 1.70 + REAL TIME * 36.27 SEC + DISK USED * 653.90 MB + GA USED * 0.00 MB (max) 0.00 MB (current) + ********************************************************************************************************************************** + + CCSD(T) RHF-SCF + -115.55076978 -115.08906575 + ********************************************************************************************************************************** + Variable memory released diff --git a/examples/2_Methanol/molpro/CMA1/init_nosow/Disps/23/input.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/Disps/23/input.dat new file mode 100644 index 00000000..ecb7d529 --- /dev/null +++ b/examples/2_Methanol/molpro/CMA1/init_nosow/Disps/23/input.dat @@ -0,0 +1,20 @@ +*** Optimization of min3 +memory,1000,m +gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 +geomtyp=xyz + + bohr + geometry = { + 6 + arbitrary comment + C -1.3753715377 -0.0218286708 0.0000008171 + O 1.3058854622 0.1216765193 0.0000005451 + H -2.0747494432 1.9032836408 -0.0000805514 + H -2.1100716859 -0.9783117824 1.6837287735 + H -2.1100664094 -0.9784420120 -1.6836570484 + H 1.9406494540 -1.5765098149 -0.0000009460 +} + +basis=cc-pvtz +{rhf;maxit,200} +{ccsd(t);maxit,200} diff --git a/examples/2_Methanol/molpro/CMA1/init_nosow/Disps/23/output.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/Disps/23/output.dat new file mode 100644 index 00000000..89dc44a8 --- /dev/null +++ b/examples/2_Methanol/molpro/CMA1/init_nosow/Disps/23/output.dat @@ -0,0 +1,387 @@ + + Primary working directories : /tmp/601556.23.gen4.q + Secondary working directories : /tmp/601556.23.gen4.q + Wavefunction directory : /home/vulcan/mel64643/wfu/ + Main file repository : /tmp/601556.23.gen4.q/ + + ARCHNAME : Linux/x86_64 + FC : /opt/intel/compilers_and_libraries_2016.1.150/linux/bin/intel64/ifort + FCVERSION : 16.0.1 + BLASLIB : -mkl + id : ccgc + + Nodes nprocs + n056 1 + ga_uses_ma=false, calling ma_init with nominal heap. + GA-space will be limited to 8.0 MW (determined by -G option) + + Using customized tuning parameters: mindgm=10; mindgv=16; mindgc=4; mindgr=1; noblas=0; mincuda=1000; minvec=7 + default implementation of scratch files=df + + ***,Optimization of min3 + memory,1000,m + gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 + geomtyp=xyz + + bohr + geometry = { + 6 + arbitrary comment + C -1.3753715377 -0.0218286708 0.0000008171 + O 1.3058854622 0.1216765193 0.0000005451 + H -2.0747494432 1.9032836408 -0.0000805514 + H -2.1100716859 -0.9783117824 1.6837287735 + H -2.1100664094 -0.9784420120 -1.6836570484 + H 1.9406494540 -1.5765098149 -0.0000009460 + } + + basis=cc-pvtz + {rhf;maxit,200} + {ccsd(t);maxit,200} + + Variables initialized (661), CPU time= 0.00 sec + Commands initialized (458), CPU time= 0.00 sec, 486 directives. + Default parameters read. Elapsed time= 0.05 sec + + Checking input... + Passed +1 + + + *** PROGRAM SYSTEM MOLPRO *** + Copyright, University College Cardiff Consultants Limited, 2008 + + Version 2010.1 linked May 16 2016 07:17:05 + + + ********************************************************************************************************************************** + LABEL * Optimization of min3 + Linux-4.4.3/n056(x86_64) 64 bit mpp version DATE: 06-Nov-21 TIME: 15:42:01 + ********************************************************************************************************************************** + + SHA1: 9e8077add272b0f3cad6f7df79ec5211205f459d + ********************************************************************************************************************************** + + THRESHOLDS: + + ZERO = 1.00D-12 ONEINT = 1.00D-16 TWOINT = 1.00D-16 PREFAC = 1.00D-14 LOCALI = 1.00D-09 EORDER = 1.00D-04 + ENERGY = 1.00D-12 ETEST = 0.00D+00 EDENS = 0.00D+00 THRDEDEF= 1.00D-06 GRADIENT= 1.00D-02 STEP = 1.00D-03 + ORBITAL = 1.00D-10 CIVEC = 1.00D-05 COEFF = 1.00D-04 PRINTCI = 5.00D-02 PUNCHCI = 9.90D+01 OPTGRAD = 1.00D-06 + OPTENERG= 1.00D-06 OPTSTEP = 3.00D-04 THRGRAD = 1.00D-10 COMPRESS= 1.00D-13 VARMIN = 1.00D-07 VARMAX = 1.00D-03 + THRDOUB = 0.00D+00 THRDIV = 1.00D-05 THRRED = 1.00D-07 THRPSP = 1.00D+00 THRDC = 1.00D-10 THRCS = 1.00D-10 + THRNRM = 1.00D-08 THREQ = 0.00D+00 THRDE = 1.00D+00 THRREF = 1.00D-05 SPARFAC = 1.00D+00 THRDLP = 1.00D-07 + THRDIA = 1.00D-10 THRDLS = 1.00D-07 THRGPS = 0.00D+00 THRKEX = 0.00D+00 THRDIS = 2.00D-01 THRVAR = 1.00D-10 + THRLOC = 1.00D-06 THRGAP = 1.00D-06 THRLOCT = -1.00D+00 THRGAPT = -1.00D+00 THRORB = 1.00D-06 THRMLTP = 0.00D+00 + THRCPQCI= 1.00D-10 KEXTA = 0.00D+00 THRCOARS= 0.00D+00 SYMTOL = 1.00D-06 GRADTOL = 1.00D-06 THROVL = 1.00D-08 + THRORTH = 1.00D-08 GRID = 1.00D-06 GRIDMAX = 1.00D-03 DTMAX = 0.00D+00 + + SETTING GEOMTYP = XYZ + ZUNIT=BOHR + + + Variable memory set to 1000000000 words, buffer space 230000 words + + SETTING BASIS = CC-PVTZ + + + Recomputing integrals since basis changed + + + Using spherical harmonics + + Library entry C S cc-pVTZ selected for orbital group 1 + Library entry C P cc-pVTZ selected for orbital group 1 + Library entry C D cc-pVTZ selected for orbital group 1 + Library entry C F cc-pVTZ selected for orbital group 1 + Library entry O S cc-pVTZ selected for orbital group 2 + Library entry O P cc-pVTZ selected for orbital group 2 + Library entry O D cc-pVTZ selected for orbital group 2 + Library entry O F cc-pVTZ selected for orbital group 2 + Library entry H S cc-pVTZ selected for orbital group 3 + Library entry H P cc-pVTZ selected for orbital group 3 + Library entry H D cc-pVTZ selected for orbital group 3 + +1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 + + Geometry written to block 1 of record 700 + + + Point group C1 + + + + ATOMIC COORDINATES + + NR ATOM CHARGE X Y Z + + 1 C 6.00 -1.375371538 -0.021828671 0.000000817 + 2 O 8.00 1.305885462 0.121676519 0.000000545 + 3 H 1.00 -2.074749443 1.903283641 -0.000080551 + 4 H 1.00 -2.110071686 -0.978311782 1.683728773 + 5 H 1.00 -2.110066409 -0.978442012 -1.683657048 + 6 H 1.00 1.940649454 -1.576509815 -0.000000946 + + Bond lengths in Bohr (Angstrom) + + 1-2 2.685094568 1-3 2.048215534 1-4 2.071131112 1-5 2.071132407 2-6 1.812942953 + ( 1.420890849) ( 1.083868980) ( 1.095995381) ( 1.095996067) ( 0.959368092) + + Bond angles + + 1-2-6 107.43156928 2-1-3 106.90203916 2-1-4 112.26610231 2-1-5 112.26612799 + + 3-1-4 108.23808265 3-1-5 108.23779209 4-1-5 108.76713069 + + NUCLEAR CHARGE: 18 + NUMBER OF PRIMITIVE AOS: 162 + NUMBER OF SYMMETRY AOS: 148 + NUMBER OF CONTRACTIONS: 116 ( 116A ) + NUMBER OF CORE ORBITALS: 2 ( 2A ) + NUMBER OF VALENCE ORBITALS: 12 ( 12A ) + + + NUCLEAR REPULSION ENERGY 40.31667573 + + + Eigenvalues of metric + + 1 0.133E-02 0.179E-02 0.192E-02 0.235E-02 0.329E-02 0.461E-02 0.737E-02 0.100E-01 + + + Contracted 2-electron integrals neglected if value below 1.0D-16 + AO integral compression algorithm 1 Integral accuracy 1.0D-16 + + 196.346 MB (compressed) written to integral file ( 92.2%) + + Node minimum: 196.346 MB, node maximum: 196.346 MB + + + NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 23028291. BUFFER LENGTH: 32768 + NUMBER OF SEGMENTS: 2 SEGMENT LENGTH: 15997996 RECORD LENGTH: 524288 + + Memory used in sort: 16.56 MW + + SORT1 READ 26631627. AND WROTE 22813280. INTEGRALS IN 67 RECORDS. CPU TIME: 0.24 SEC, REAL TIME: 0.39 SEC + SORT2 READ 22813280. AND WROTE 23028291. INTEGRALS IN 749 RECORDS. CPU TIME: 0.22 SEC, REAL TIME: 0.32 SEC + + FILE SIZES: FILE 1: 175.9 MBYTE, FILE 4: 281.1 MBYTE, TOTAL: 457.0 MBYTE + + OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 + + + ********************************************************************************************************************************** + DATASETS * FILE NREC LENGTH (MB) RECORD NAMES + 1 19 176.09 500 610 700 900 950 970 1000 129 960 1100 + VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S + 1400 1410 1200 1210 1080 1600 1650 1300 1700 + T V H0 H01 AOSYM SMH MOLCAS ERIS OPER + + PROGRAMS * TOTAL INT + CPU TIMES * 1.60 1.56 + REAL TIME * 2.12 SEC + DISK USED * 653.97 MB + GA USED * 0.00 MB (max) 0.00 MB (current) + ********************************************************************************************************************************** + +1PROGRAM * RHF-SCF (CLOSED SHELL) Authors: W. Meyer, H.-J. Werner + + + NUMBER OF ELECTRONS: 9+ 9- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet + CONVERGENCE THRESHOLDS: 1.00E-10 (Density) 1.00E-13 (Energy) + MAX. NUMBER OF ITERATIONS: 200 + INTERPOLATION TYPE: DIIS + INTERPOLATION STEPS: 2 (START) 1 (STEP) + LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) + + + + Orbital guess generated from atomic densities. Full valence occupancy: 14 + + Molecular orbital dump at record 2100.2 + + ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS + 1 0.000D+00 0.000D+00 -115.05318570 164.455652 -0.48629 -0.90598 -0.00000 0 + 2 0.000D+00 0.474D-02 -115.08151214 162.003882 -0.29860 -0.50005 -0.00000 1 + 3 0.784D-02 0.254D-02 -115.08859007 163.175036 -0.39036 -0.59747 -0.00000 2 + 4 0.257D-02 0.497D-03 -115.08909696 163.019507 -0.38346 -0.59120 -0.00000 3 + 5 0.687D-03 0.981D-04 -115.08912789 163.026540 -0.38709 -0.58635 -0.00000 4 + 6 0.186D-03 0.186D-04 -115.08912924 163.025180 -0.38749 -0.58632 -0.00000 5 + 7 0.480D-04 0.394D-05 -115.08912930 163.024238 -0.38768 -0.58610 -0.00000 6 + 8 0.909D-05 0.120D-05 -115.08912931 163.024709 -0.38771 -0.58607 -0.00000 7 + 9 0.235D-05 0.323D-06 -115.08912931 163.024605 -0.38772 -0.58606 -0.00000 6 + 10 0.769D-06 0.594D-07 -115.08912931 163.024616 -0.38773 -0.58606 -0.00000 6 + 11 0.158D-06 0.149D-07 -115.08912931 163.024619 -0.38773 -0.58606 -0.00000 6 + 12 0.298D-07 0.626D-08 -115.08912931 163.024617 -0.38773 -0.58606 -0.00000 7 + 13 0.110D-07 0.170D-08 -115.08912931 163.024618 -0.38773 -0.58606 -0.00000 7 + 14 0.346D-08 0.352D-09 -115.08912931 163.024618 -0.38773 -0.58606 -0.00000 7 + 15 0.847D-09 0.901D-10 -115.08912931 163.024618 -0.38773 -0.58606 -0.00000 7 + 16 0.183D-09 0.225D-10 -115.08912931 163.024618 -0.38773 -0.58606 -0.00000 7 + 17 0.514D-10 0.737D-11 -115.08912931 163.024618 -0.38773 -0.58606 -0.00000 7 + 18 0.147D-10 0.156D-11 -115.08912931 163.024618 -0.38773 -0.58606 -0.00000 7 + 19 0.301D-11 0.495D-12 -115.08912931 163.024618 -0.38773 -0.58606 -0.00000 7 + 20 0.115D-11 0.122D-12 -115.08912931 163.024618 -0.38773 -0.58606 -0.00000 7 + 21 0.267D-12 0.492D-13 -115.08912931 163.024618 -0.38773 -0.58606 -0.00000 7 + 22 0.109D-12 0.247D-13 -115.08912931 163.024618 -0.38773 -0.58606 -0.00000 7 + 23 0.927D-13 0.237D-13 -115.08912931 163.024618 -0.38773 -0.58606 -0.00000 8 + 24 0.508D-13 0.174D-13 -115.08912931 163.024618 -0.38773 -0.58606 -0.00000 9 + 25 0.405D-13 0.181D-13 -115.08912931 163.024618 -0.38773 -0.58606 -0.00000 9 + 26 0.224D-13 0.189D-13 -115.08912931 163.024618 -0.38773 -0.58606 -0.00000 9 + 27 0.230D-13 0.143D-13 -115.08912931 163.024618 -0.38773 -0.58606 -0.00000 0 + + Final occupancy: 9 + + !RHF STATE 1.1 Energy -115.089129305413 + Nuclear energy 40.31667573 + One-electron energy -236.91811387 + Two-electron energy 81.51230884 + Virial quotient -1.00125578 + !RHF STATE 1.1 Dipole moment -0.38772667 -0.58606141 -0.00000238 + Dipole moment /Debye -0.98543835 -1.48952195 -0.00000605 + + Orbital energies: + + 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 + -20.552567 -11.269467 -1.354064 -0.923424 -0.687789 -0.617298 -0.590724 -0.502464 -0.448952 0.138437 + + 11.1 + 0.178660 + + + ********************************************************************************************************************************** + DATASETS * FILE NREC LENGTH (MB) RECORD NAMES + 1 19 176.09 500 610 700 900 950 970 1000 129 960 1100 + VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S + 1400 1410 1200 1210 1080 1600 1650 1300 1700 + T V H0 H01 AOSYM SMH MOLCAS ERIS OPER + + 2 3 0.63 700 1000 2100 + GEOM BASIS RHF + + PROGRAMS * TOTAL RHF INT + CPU TIMES * 5.98 4.38 1.56 + REAL TIME * 7.09 SEC + DISK USED * 653.97 MB + GA USED * 0.00 MB (max) 0.00 MB (current) + ********************************************************************************************************************************** + + +1PROGRAM * CCSD (Closed-shell coupled cluster) Authors: C. Hampel, H.-J. Werner, 1991, M. Deegan, P.J. Knowles, 1992 + + + Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-12 + + CCSD(T) terms to be evaluated (factor= 1.000) + + + Number of core orbitals: 2 ( 2 ) + Number of closed-shell orbitals: 7 ( 7 ) + Number of external orbitals: 107 ( 107 ) + + Molecular orbitals read from record 2100.2 Type=RHF/CANONICAL (state 1.1) + + Number of N-1 electron functions: 7 + Number of N-2 electron functions: 28 + Number of singly external CSFs: 749 + Number of doubly external CSFs: 280875 + Total number of CSFs: 281625 + + Length of J-op integral file: 0.00 MB + Length of K-op integral file: 0.96 MB + Length of 3-ext integral record: 0.00 MB + + Memory could be reduced to 12.77 Mwords without degradation in triples + + Integral transformation finished. Total CPU: 0.60 sec, npass= 1 Memory used: 7.23 MW + + Reference energy: -115.08912931 + + MP2 singlet pair energy: -0.28101099 + MP2 triplet pair energy: -0.14730186 + MP2 correlation energy: -0.42831285 + MP2 total energy: -115.51744216 + + SCS-MP2 correlation energy: -0.42886768 (PS= 1.200000 PT= 0.333333) + SCS-MP2 total energy: -115.51799699 + + ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME + 1 1.11798235 -0.44559442 -115.53472373 -0.01728157 -0.00693674 0.12D-02 0.18D-02 1 1 1.24 + 2 1.12585552 -0.44677770 -115.53590701 -0.00118328 -0.00944409 0.16D-04 0.22D-03 2 2 1.92 + 3 1.12844216 -0.44685394 -115.53598325 -0.00007624 -0.00178112 0.75D-05 0.10D-04 3 3 2.60 + 4 1.12908121 -0.44685532 -115.53598463 -0.00000138 -0.00033251 0.35D-06 0.84D-06 4 4 3.29 + 5 1.12918660 -0.44685713 -115.53598644 -0.00000181 -0.00003993 0.11D-06 0.65D-07 5 5 3.97 + 6 1.12921159 -0.44685496 -115.53598427 0.00000217 -0.00000746 0.18D-07 0.50D-08 6 6 4.66 + 7 1.12921518 -0.44685487 -115.53598417 0.00000009 -0.00000027 0.26D-08 0.90D-09 6 2 5.33 + 8 1.12921653 -0.44685482 -115.53598412 0.00000005 0.00000002 0.42D-09 0.11D-09 6 1 6.01 + 9 1.12921727 -0.44685477 -115.53598407 0.00000005 -0.00000003 0.28D-10 0.17D-10 6 3 6.71 + 10 1.12921734 -0.44685478 -115.53598409 -0.00000002 0.00000007 0.25D-11 0.19D-11 6 4 7.41 + 11 1.12921721 -0.44685479 -115.53598409 -0.00000001 0.00000011 0.23D-12 0.12D-12 6 6 8.10 + 12 1.12921719 -0.44685479 -115.53598410 -0.00000000 0.00000001 0.26D-13 0.11D-13 6 5 8.79 + 13 1.12921719 -0.44685479 -115.53598410 -0.00000000 -0.00000000 0.55D-14 0.17D-14 6 2 9.47 + 14 1.12921719 -0.44685479 -115.53598410 0.00000000 -0.00000000 0.43D-15 0.14D-15 6 1 10.16 + 15 1.12921719 -0.44685479 -115.53598410 -0.00000000 -0.00000000 0.62D-16 0.28D-16 6 3 10.85 + 16 1.12921719 -0.44685479 -115.53598410 0.00000000 0.00000000 0.18D-16 0.33D-17 6 4 11.53 + 17 1.12921719 -0.44685479 -115.53598410 -0.00000000 0.00000000 0.12D-17 0.72D-18 6 5 12.22 + 18 1.12921719 -0.44685479 -115.53598410 -0.00000000 0.00000000 0.93D-19 0.45D-19 6 6 12.91 + 19 1.12921719 -0.44685479 -115.53598410 0.00000000 -0.00000000 0.19D-19 0.98D-20 6 2 13.60 + 20 1.12921719 -0.44685479 -115.53598410 0.00000000 -0.00000000 0.13D-20 0.74D-21 6 1 14.29 + + Norm of t1 vector: 0.04467670 S-energy: -0.00000000 T1 diagnostic: 0.00844310 + D1 diagnostic: 0.01721346 + + + Total CPU time for triples: 7.26 sec + + + RESULTS + ======= + + Reference energy -115.089129305413 + CCSD singlet pair energy -0.313105460766 + CCSD triplet pair energy -0.133749331464 + CCSD correlation energy -0.446854792230 + + Triples (T) contribution -0.014785410911 + Total correlation energy -0.461640203141 + + CCSD total energy -115.535984097643 + CCSD[T] energy -115.551235230992 + CCSD-T energy -115.550504063604 + !CCSD(T) total energy -115.550769508554 + + Timing summary (sec): + + STEP CPU(USER) SYS CPU(TOT) WALL + Transformation 0.61 0.07 0.68 0.67 + CCSD iterations 13.68 0.70 14.38 14.43 + Triples 7.26 0.13 7.39 7.40 + + Program statistics: + + Available memory in ccsd: 999999704 + Min. memory needed in ccsd: 915605 + Max. memory used in ccsd: 1141922 + Max. memory used in cckext: 874802 (20 integral passes) + + + + ********************************************************************************************************************************** + DATASETS * FILE NREC LENGTH (MB) RECORD NAMES + 1 20 215.49 500 610 700 900 950 970 1000 129 960 1100 + VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S + 1400 1410 1200 1210 1080 1600 1650 1300 1700 1380 + T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP + + 2 3 0.63 700 1000 2100 + GEOM BASIS RHF + + PROGRAMS * TOTAL CCSD(T) RHF INT + CPU TIMES * 27.53 21.55 4.38 1.56 + REAL TIME * 29.62 SEC + DISK USED * 653.97 MB + GA USED * 0.00 MB (max) 0.00 MB (current) + ********************************************************************************************************************************** + + CCSD(T) RHF-SCF + -115.55076951 -115.08912931 + ********************************************************************************************************************************** + Variable memory released diff --git a/examples/2_Methanol/molpro/CMA1/init_nosow/Disps/24/input.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/Disps/24/input.dat new file mode 100644 index 00000000..580d0b26 --- /dev/null +++ b/examples/2_Methanol/molpro/CMA1/init_nosow/Disps/24/input.dat @@ -0,0 +1,20 @@ +*** Optimization of min3 +memory,1000,m +gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 +geomtyp=xyz + + bohr + geometry = { + 6 + arbitrary comment + C -1.3743773970 -0.0252447199 0.0000006810 + O 1.3070560935 0.1173253256 0.0000005035 + H -2.0758186386 1.9092993733 -0.0000807314 + H -2.1089838122 -0.9796933861 1.6819649038 + H -2.1089778830 -0.9798234754 -1.6818926498 + H 1.9373774772 -1.5719952376 -0.0000011173 +} + +basis=cc-pvtz +{rhf;maxit,200} +{ccsd(t);maxit,200} diff --git a/examples/2_Methanol/molpro/CMA1/init_nosow/Disps/24/output.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/Disps/24/output.dat new file mode 100644 index 00000000..a7a62f75 --- /dev/null +++ b/examples/2_Methanol/molpro/CMA1/init_nosow/Disps/24/output.dat @@ -0,0 +1,381 @@ + + Primary working directories : /tmp/601556.24.gen4.q + Secondary working directories : /tmp/601556.24.gen4.q + Wavefunction directory : /home/vulcan/mel64643/wfu/ + Main file repository : /tmp/601556.24.gen4.q/ + + ARCHNAME : Linux/x86_64 + FC : /opt/intel/compilers_and_libraries_2016.1.150/linux/bin/intel64/ifort + FCVERSION : 16.0.1 + BLASLIB : -mkl + id : ccgc + + Nodes nprocs + n049 1 + ga_uses_ma=false, calling ma_init with nominal heap. + GA-space will be limited to 8.0 MW (determined by -G option) + + Using customized tuning parameters: mindgm=10; mindgv=16; mindgc=4; mindgr=1; noblas=0; mincuda=1000; minvec=7 + default implementation of scratch files=df + + ***,Optimization of min3 + memory,1000,m + gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 + geomtyp=xyz + + bohr + geometry = { + 6 + arbitrary comment + C -1.3743773970 -0.0252447199 0.0000006810 + O 1.3070560935 0.1173253256 0.0000005035 + H -2.0758186386 1.9092993733 -0.0000807314 + H -2.1089838122 -0.9796933861 1.6819649038 + H -2.1089778830 -0.9798234754 -1.6818926498 + H 1.9373774772 -1.5719952376 -0.0000011173 + } + + basis=cc-pvtz + {rhf;maxit,200} + {ccsd(t);maxit,200} + + Variables initialized (661), CPU time= 0.01 sec + Commands initialized (458), CPU time= 0.00 sec, 486 directives. + Default parameters read. Elapsed time= 0.05 sec + + Checking input... + Passed +1 + + + *** PROGRAM SYSTEM MOLPRO *** + Copyright, University College Cardiff Consultants Limited, 2008 + + Version 2010.1 linked May 16 2016 07:17:05 + + + ********************************************************************************************************************************** + LABEL * Optimization of min3 + Linux-4.4.3/n049(x86_64) 64 bit mpp version DATE: 06-Nov-21 TIME: 15:42:01 + ********************************************************************************************************************************** + + SHA1: 9e8077add272b0f3cad6f7df79ec5211205f459d + ********************************************************************************************************************************** + + THRESHOLDS: + + ZERO = 1.00D-12 ONEINT = 1.00D-16 TWOINT = 1.00D-16 PREFAC = 1.00D-14 LOCALI = 1.00D-09 EORDER = 1.00D-04 + ENERGY = 1.00D-12 ETEST = 0.00D+00 EDENS = 0.00D+00 THRDEDEF= 1.00D-06 GRADIENT= 1.00D-02 STEP = 1.00D-03 + ORBITAL = 1.00D-10 CIVEC = 1.00D-05 COEFF = 1.00D-04 PRINTCI = 5.00D-02 PUNCHCI = 9.90D+01 OPTGRAD = 1.00D-06 + OPTENERG= 1.00D-06 OPTSTEP = 3.00D-04 THRGRAD = 1.00D-10 COMPRESS= 1.00D-13 VARMIN = 1.00D-07 VARMAX = 1.00D-03 + THRDOUB = 0.00D+00 THRDIV = 1.00D-05 THRRED = 1.00D-07 THRPSP = 1.00D+00 THRDC = 1.00D-10 THRCS = 1.00D-10 + THRNRM = 1.00D-08 THREQ = 0.00D+00 THRDE = 1.00D+00 THRREF = 1.00D-05 SPARFAC = 1.00D+00 THRDLP = 1.00D-07 + THRDIA = 1.00D-10 THRDLS = 1.00D-07 THRGPS = 0.00D+00 THRKEX = 0.00D+00 THRDIS = 2.00D-01 THRVAR = 1.00D-10 + THRLOC = 1.00D-06 THRGAP = 1.00D-06 THRLOCT = -1.00D+00 THRGAPT = -1.00D+00 THRORB = 1.00D-06 THRMLTP = 0.00D+00 + THRCPQCI= 1.00D-10 KEXTA = 0.00D+00 THRCOARS= 0.00D+00 SYMTOL = 1.00D-06 GRADTOL = 1.00D-06 THROVL = 1.00D-08 + THRORTH = 1.00D-08 GRID = 1.00D-06 GRIDMAX = 1.00D-03 DTMAX = 0.00D+00 + + SETTING GEOMTYP = XYZ + ZUNIT=BOHR + + + Variable memory set to 1000000000 words, buffer space 230000 words + + SETTING BASIS = CC-PVTZ + + + Recomputing integrals since basis changed + + + Using spherical harmonics + + Library entry C S cc-pVTZ selected for orbital group 1 + Library entry C P cc-pVTZ selected for orbital group 1 + Library entry C D cc-pVTZ selected for orbital group 1 + Library entry C F cc-pVTZ selected for orbital group 1 + Library entry O S cc-pVTZ selected for orbital group 2 + Library entry O P cc-pVTZ selected for orbital group 2 + Library entry O D cc-pVTZ selected for orbital group 2 + Library entry O F cc-pVTZ selected for orbital group 2 + Library entry H S cc-pVTZ selected for orbital group 3 + Library entry H P cc-pVTZ selected for orbital group 3 + Library entry H D cc-pVTZ selected for orbital group 3 + +1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 + + Geometry written to block 1 of record 700 + + + Point group C1 + + + + ATOMIC COORDINATES + + NR ATOM CHARGE X Y Z + + 1 C 6.00 -1.374377397 -0.025244720 0.000000681 + 2 O 8.00 1.307056093 0.117325326 0.000000504 + 3 H 1.00 -2.075818639 1.909299373 -0.000080731 + 4 H 1.00 -2.108983812 -0.979693386 1.681964904 + 5 H 1.00 -2.108977883 -0.979823475 -1.681892650 + 6 H 1.00 1.937377477 -1.571995238 -0.000001117 + + Bond lengths in Bohr (Angstrom) + + 1-2 2.685220993 1-3 2.057785380 1-4 2.068724846 1-5 2.068725127 2-6 1.803083196 + ( 1.420957751) ( 1.088933124) ( 1.094722040) ( 1.094722189) ( 0.954150533) + + Bond angles + + 1-2-6 107.41810039 2-1-3 106.88649181 2-1-4 112.27772426 2-1-5 112.27774393 + + 3-1-4 108.22365591 3-1-5 108.22339777 4-1-5 108.78543458 + + NUCLEAR CHARGE: 18 + NUMBER OF PRIMITIVE AOS: 162 + NUMBER OF SYMMETRY AOS: 148 + NUMBER OF CONTRACTIONS: 116 ( 116A ) + NUMBER OF CORE ORBITALS: 2 ( 2A ) + NUMBER OF VALENCE ORBITALS: 12 ( 12A ) + + + NUCLEAR REPULSION ENERGY 40.33402829 + + + Eigenvalues of metric + + 1 0.133E-02 0.180E-02 0.191E-02 0.232E-02 0.329E-02 0.458E-02 0.723E-02 0.998E-02 + + + Contracted 2-electron integrals neglected if value below 1.0D-16 + AO integral compression algorithm 1 Integral accuracy 1.0D-16 + + 196.346 MB (compressed) written to integral file ( 92.1%) + + Node minimum: 196.346 MB, node maximum: 196.346 MB + + + NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 23028291. BUFFER LENGTH: 32768 + NUMBER OF SEGMENTS: 2 SEGMENT LENGTH: 15997996 RECORD LENGTH: 524288 + + Memory used in sort: 16.56 MW + + SORT1 READ 26631627. AND WROTE 22813263. INTEGRALS IN 67 RECORDS. CPU TIME: 0.25 SEC, REAL TIME: 0.40 SEC + SORT2 READ 22813263. AND WROTE 23028291. INTEGRALS IN 749 RECORDS. CPU TIME: 0.23 SEC, REAL TIME: 0.32 SEC + + FILE SIZES: FILE 1: 175.9 MBYTE, FILE 4: 281.1 MBYTE, TOTAL: 457.0 MBYTE + + OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 + + + ********************************************************************************************************************************** + DATASETS * FILE NREC LENGTH (MB) RECORD NAMES + 1 19 176.07 500 610 700 900 950 970 1000 129 960 1100 + VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S + 1400 1410 1200 1210 1080 1600 1650 1300 1700 + T V H0 H01 AOSYM SMH MOLCAS ERIS OPER + + PROGRAMS * TOTAL INT + CPU TIMES * 1.59 1.54 + REAL TIME * 2.11 SEC + DISK USED * 653.95 MB + GA USED * 0.00 MB (max) 0.00 MB (current) + ********************************************************************************************************************************** + +1PROGRAM * RHF-SCF (CLOSED SHELL) Authors: W. Meyer, H.-J. Werner + + + NUMBER OF ELECTRONS: 9+ 9- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet + CONVERGENCE THRESHOLDS: 1.00E-10 (Density) 1.00E-13 (Energy) + MAX. NUMBER OF ITERATIONS: 200 + INTERPOLATION TYPE: DIIS + INTERPOLATION STEPS: 2 (START) 1 (STEP) + LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) + + + + Orbital guess generated from atomic densities. Full valence occupancy: 14 + + Molecular orbital dump at record 2100.2 + + ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS + 1 0.000D+00 0.000D+00 -115.05343511 164.473092 -0.49103 -0.89873 -0.00000 0 + 2 0.000D+00 0.474D-02 -115.08171472 162.034307 -0.30037 -0.49990 -0.00000 1 + 3 0.786D-02 0.254D-02 -115.08876543 163.198204 -0.39209 -0.59665 -0.00000 2 + 4 0.257D-02 0.496D-03 -115.08926854 163.043809 -0.38485 -0.59103 -0.00000 3 + 5 0.686D-03 0.973D-04 -115.08929887 163.050868 -0.38830 -0.58643 -0.00000 4 + 6 0.185D-03 0.183D-04 -115.08930019 163.049443 -0.38865 -0.58645 -0.00000 5 + 7 0.475D-04 0.382D-05 -115.08930024 163.048553 -0.38883 -0.58625 -0.00000 6 + 8 0.890D-05 0.115D-05 -115.08930024 163.049001 -0.38885 -0.58623 -0.00000 7 + 9 0.224D-05 0.313D-06 -115.08930024 163.048898 -0.38886 -0.58622 -0.00000 6 + 10 0.738D-06 0.580D-07 -115.08930024 163.048909 -0.38886 -0.58621 -0.00000 6 + 11 0.154D-06 0.143D-07 -115.08930024 163.048912 -0.38886 -0.58622 -0.00000 6 + 12 0.286D-07 0.600D-08 -115.08930024 163.048910 -0.38886 -0.58622 -0.00000 7 + 13 0.105D-07 0.160D-08 -115.08930024 163.048911 -0.38886 -0.58622 -0.00000 7 + 14 0.320D-08 0.337D-09 -115.08930024 163.048911 -0.38886 -0.58622 -0.00000 7 + 15 0.808D-09 0.857D-10 -115.08930024 163.048911 -0.38886 -0.58622 -0.00000 7 + 16 0.177D-09 0.209D-10 -115.08930024 163.048911 -0.38886 -0.58622 -0.00000 7 + 17 0.484D-10 0.669D-11 -115.08930024 163.048911 -0.38886 -0.58622 -0.00000 7 + 18 0.132D-10 0.146D-11 -115.08930024 163.048911 -0.38886 -0.58622 -0.00000 7 + 19 0.282D-11 0.463D-12 -115.08930024 163.048911 -0.38886 -0.58622 -0.00000 7 + 20 0.113D-11 0.112D-12 -115.08930024 163.048911 -0.38886 -0.58622 -0.00000 7 + 21 0.269D-12 0.585D-13 -115.08930024 163.048911 -0.38886 -0.58622 -0.00000 0 + + Final occupancy: 9 + + !RHF STATE 1.1 Energy -115.089300243901 + Nuclear energy 40.33402829 + One-electron energy -236.94778389 + Two-electron energy 81.52445536 + Virial quotient -1.00120194 + !RHF STATE 1.1 Dipole moment -0.38886282 -0.58621525 -0.00000253 + Dipole moment /Debye -0.98832596 -1.48991296 -0.00000642 + + Orbital energies: + + 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 + -20.552112 -11.269836 -1.355297 -0.923594 -0.688903 -0.617749 -0.590219 -0.502419 -0.449307 0.138600 + + 11.1 + 0.178962 + + + ********************************************************************************************************************************** + DATASETS * FILE NREC LENGTH (MB) RECORD NAMES + 1 19 176.07 500 610 700 900 950 970 1000 129 960 1100 + VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S + 1400 1410 1200 1210 1080 1600 1650 1300 1700 + T V H0 H01 AOSYM SMH MOLCAS ERIS OPER + + 2 3 0.63 700 1000 2100 + GEOM BASIS RHF + + PROGRAMS * TOTAL RHF INT + CPU TIMES * 5.11 3.52 1.54 + REAL TIME * 6.11 SEC + DISK USED * 653.95 MB + GA USED * 0.00 MB (max) 0.00 MB (current) + ********************************************************************************************************************************** + + +1PROGRAM * CCSD (Closed-shell coupled cluster) Authors: C. Hampel, H.-J. Werner, 1991, M. Deegan, P.J. Knowles, 1992 + + + Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-12 + + CCSD(T) terms to be evaluated (factor= 1.000) + + + Number of core orbitals: 2 ( 2 ) + Number of closed-shell orbitals: 7 ( 7 ) + Number of external orbitals: 107 ( 107 ) + + Molecular orbitals read from record 2100.2 Type=RHF/CANONICAL (state 1.1) + + Number of N-1 electron functions: 7 + Number of N-2 electron functions: 28 + Number of singly external CSFs: 749 + Number of doubly external CSFs: 280875 + Total number of CSFs: 281625 + + Length of J-op integral file: 0.00 MB + Length of K-op integral file: 0.96 MB + Length of 3-ext integral record: 0.00 MB + + Memory could be reduced to 12.77 Mwords without degradation in triples + + Integral transformation finished. Total CPU: 0.61 sec, npass= 1 Memory used: 7.23 MW + + Reference energy: -115.08930024 + + MP2 singlet pair energy: -0.28089268 + MP2 triplet pair energy: -0.14722753 + MP2 correlation energy: -0.42812021 + MP2 total energy: -115.51742045 + + SCS-MP2 correlation energy: -0.42867945 (PS= 1.200000 PT= 0.333333) + SCS-MP2 total energy: -115.51797970 + + ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME + 1 1.11787205 -0.44543604 -115.53473629 -0.01731583 -0.00699455 0.12D-02 0.18D-02 1 1 1.24 + 2 1.12572937 -0.44661868 -115.53591892 -0.00118263 -0.00942795 0.16D-04 0.21D-03 2 2 1.92 + 3 1.12830445 -0.44669432 -115.53599456 -0.00007564 -0.00177407 0.75D-05 0.10D-04 3 3 2.62 + 4 1.12893993 -0.44669547 -115.53599572 -0.00000116 -0.00033103 0.34D-06 0.83D-06 4 4 3.31 + 5 1.12904446 -0.44669730 -115.53599754 -0.00000183 -0.00003967 0.11D-06 0.65D-07 5 5 4.00 + 6 1.12906911 -0.44669515 -115.53599539 0.00000215 -0.00000739 0.17D-07 0.49D-08 6 6 4.70 + 7 1.12907260 -0.44669505 -115.53599530 0.00000010 -0.00000027 0.25D-08 0.87D-09 6 2 5.38 + 8 1.12907390 -0.44669501 -115.53599525 0.00000005 0.00000002 0.42D-09 0.10D-09 6 1 6.08 + 9 1.12907462 -0.44669495 -115.53599520 0.00000005 -0.00000003 0.28D-10 0.17D-10 6 3 6.77 + 10 1.12907470 -0.44669497 -115.53599521 -0.00000002 0.00000006 0.25D-11 0.18D-11 6 4 7.47 + 11 1.12907456 -0.44669498 -115.53599522 -0.00000001 0.00000011 0.22D-12 0.12D-12 6 6 8.17 + 12 1.12907455 -0.44669498 -115.53599522 -0.00000000 0.00000001 0.26D-13 0.10D-13 6 5 8.86 + 13 1.12907455 -0.44669498 -115.53599522 -0.00000000 -0.00000000 0.54D-14 0.17D-14 6 2 9.54 + 14 1.12907455 -0.44669498 -115.53599522 0.00000000 -0.00000000 0.42D-15 0.13D-15 6 1 10.23 + 15 1.12907455 -0.44669498 -115.53599522 -0.00000000 -0.00000000 0.60D-16 0.27D-16 6 3 10.92 + 16 1.12907455 -0.44669498 -115.53599522 0.00000000 0.00000000 0.17D-16 0.32D-17 6 4 11.60 + 17 1.12907455 -0.44669498 -115.53599522 -0.00000000 0.00000000 0.11D-17 0.69D-18 6 5 12.29 + 18 1.12907455 -0.44669498 -115.53599522 -0.00000000 0.00000000 0.87D-19 0.43D-19 6 6 12.97 + 19 1.12907455 -0.44669498 -115.53599522 0.00000000 -0.00000000 0.18D-19 0.92D-20 6 2 13.66 + 20 1.12907455 -0.44669498 -115.53599522 0.00000000 -0.00000000 0.12D-20 0.69D-21 6 1 14.36 + + Norm of t1 vector: 0.04457008 S-energy: -0.00000000 T1 diagnostic: 0.00842295 + D1 diagnostic: 0.01718352 + + + Total CPU time for triples: 7.20 sec + + + RESULTS + ======= + + Reference energy -115.089300243901 + CCSD singlet pair energy -0.312971828359 + CCSD triplet pair energy -0.133723150482 + CCSD correlation energy -0.446694978841 + + Triples (T) contribution -0.014764195425 + Total correlation energy -0.461459174265 + + CCSD total energy -115.535995222742 + CCSD[T] energy -115.551224045510 + CCSD-T energy -115.550494691585 + !CCSD(T) total energy -115.550759418166 + + Timing summary (sec): + + STEP CPU(USER) SYS CPU(TOT) WALL + Transformation 0.62 0.06 0.68 0.69 + CCSD iterations 13.74 0.77 14.51 14.54 + Triples 7.20 0.15 7.35 7.35 + + Program statistics: + + Available memory in ccsd: 999999704 + Min. memory needed in ccsd: 915605 + Max. memory used in ccsd: 1141922 + Max. memory used in cckext: 874802 (20 integral passes) + + + + ********************************************************************************************************************************** + DATASETS * FILE NREC LENGTH (MB) RECORD NAMES + 1 20 215.47 500 610 700 900 950 970 1000 129 960 1100 + VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S + 1400 1410 1200 1210 1080 1600 1650 1300 1700 1380 + T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP + + 2 3 0.63 700 1000 2100 + GEOM BASIS RHF + + PROGRAMS * TOTAL CCSD(T) RHF INT + CPU TIMES * 26.67 21.56 3.52 1.54 + REAL TIME * 28.72 SEC + DISK USED * 653.95 MB + GA USED * 0.00 MB (max) 0.00 MB (current) + ********************************************************************************************************************************** + + CCSD(T) RHF-SCF + -115.55075942 -115.08930024 + ********************************************************************************************************************************** + Variable memory released diff --git a/examples/2_Methanol/molpro/CMA1/init_nosow/Disps/25/input.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/Disps/25/input.dat new file mode 100644 index 00000000..f04364d2 --- /dev/null +++ b/examples/2_Methanol/molpro/CMA1/init_nosow/Disps/25/input.dat @@ -0,0 +1,20 @@ +*** Optimization of min3 +memory,1000,m +gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 +geomtyp=xyz + + bohr + geometry = { + 6 + arbitrary comment + C -1.3757704399 -0.0233091261 0.0000000190 + O 1.3049730330 0.1240732234 0.0000000959 + H -2.0799278700 1.9099262706 -0.0000790889 + H -2.1089937579 -0.9788507107 1.6819828685 + H -2.1089856262 -0.9789831005 -1.6819108018 + H 1.9449805011 -1.5829886767 -0.0000015027 +} + +basis=cc-pvtz +{rhf;maxit,200} +{ccsd(t);maxit,200} diff --git a/examples/2_Methanol/molpro/CMA1/init_nosow/Disps/25/output.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/Disps/25/output.dat new file mode 100644 index 00000000..9606bc9f --- /dev/null +++ b/examples/2_Methanol/molpro/CMA1/init_nosow/Disps/25/output.dat @@ -0,0 +1,382 @@ + + Primary working directories : /tmp/601556.25.gen4.q + Secondary working directories : /tmp/601556.25.gen4.q + Wavefunction directory : /home/vulcan/mel64643/wfu/ + Main file repository : /tmp/601556.25.gen4.q/ + + ARCHNAME : Linux/x86_64 + FC : /opt/intel/compilers_and_libraries_2016.1.150/linux/bin/intel64/ifort + FCVERSION : 16.0.1 + BLASLIB : -mkl + id : ccgc + + Nodes nprocs + n051 1 + ga_uses_ma=false, calling ma_init with nominal heap. + GA-space will be limited to 8.0 MW (determined by -G option) + + Using customized tuning parameters: mindgm=10; mindgv=16; mindgc=4; mindgr=1; noblas=0; mincuda=1000; minvec=7 + default implementation of scratch files=df + + ***,Optimization of min3 + memory,1000,m + gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 + geomtyp=xyz + + bohr + geometry = { + 6 + arbitrary comment + C -1.3757704399 -0.0233091261 0.0000000190 + O 1.3049730330 0.1240732234 0.0000000959 + H -2.0799278700 1.9099262706 -0.0000790889 + H -2.1089937579 -0.9788507107 1.6819828685 + H -2.1089856262 -0.9789831005 -1.6819108018 + H 1.9449805011 -1.5829886767 -0.0000015027 + } + + basis=cc-pvtz + {rhf;maxit,200} + {ccsd(t);maxit,200} + + Variables initialized (661), CPU time= 0.00 sec + Commands initialized (458), CPU time= 0.00 sec, 486 directives. + Default parameters read. Elapsed time= 0.05 sec + + Checking input... + Passed +1 + + + *** PROGRAM SYSTEM MOLPRO *** + Copyright, University College Cardiff Consultants Limited, 2008 + + Version 2010.1 linked May 16 2016 07:17:05 + + + ********************************************************************************************************************************** + LABEL * Optimization of min3 + Linux-4.4.3/n051(x86_64) 64 bit mpp version DATE: 06-Nov-21 TIME: 15:42:01 + ********************************************************************************************************************************** + + SHA1: 9e8077add272b0f3cad6f7df79ec5211205f459d + ********************************************************************************************************************************** + + THRESHOLDS: + + ZERO = 1.00D-12 ONEINT = 1.00D-16 TWOINT = 1.00D-16 PREFAC = 1.00D-14 LOCALI = 1.00D-09 EORDER = 1.00D-04 + ENERGY = 1.00D-12 ETEST = 0.00D+00 EDENS = 0.00D+00 THRDEDEF= 1.00D-06 GRADIENT= 1.00D-02 STEP = 1.00D-03 + ORBITAL = 1.00D-10 CIVEC = 1.00D-05 COEFF = 1.00D-04 PRINTCI = 5.00D-02 PUNCHCI = 9.90D+01 OPTGRAD = 1.00D-06 + OPTENERG= 1.00D-06 OPTSTEP = 3.00D-04 THRGRAD = 1.00D-10 COMPRESS= 1.00D-13 VARMIN = 1.00D-07 VARMAX = 1.00D-03 + THRDOUB = 0.00D+00 THRDIV = 1.00D-05 THRRED = 1.00D-07 THRPSP = 1.00D+00 THRDC = 1.00D-10 THRCS = 1.00D-10 + THRNRM = 1.00D-08 THREQ = 0.00D+00 THRDE = 1.00D+00 THRREF = 1.00D-05 SPARFAC = 1.00D+00 THRDLP = 1.00D-07 + THRDIA = 1.00D-10 THRDLS = 1.00D-07 THRGPS = 0.00D+00 THRKEX = 0.00D+00 THRDIS = 2.00D-01 THRVAR = 1.00D-10 + THRLOC = 1.00D-06 THRGAP = 1.00D-06 THRLOCT = -1.00D+00 THRGAPT = -1.00D+00 THRORB = 1.00D-06 THRMLTP = 0.00D+00 + THRCPQCI= 1.00D-10 KEXTA = 0.00D+00 THRCOARS= 0.00D+00 SYMTOL = 1.00D-06 GRADTOL = 1.00D-06 THROVL = 1.00D-08 + THRORTH = 1.00D-08 GRID = 1.00D-06 GRIDMAX = 1.00D-03 DTMAX = 0.00D+00 + + SETTING GEOMTYP = XYZ + ZUNIT=BOHR + + + Variable memory set to 1000000000 words, buffer space 230000 words + + SETTING BASIS = CC-PVTZ + + + Recomputing integrals since basis changed + + + Using spherical harmonics + + Library entry C S cc-pVTZ selected for orbital group 1 + Library entry C P cc-pVTZ selected for orbital group 1 + Library entry C D cc-pVTZ selected for orbital group 1 + Library entry C F cc-pVTZ selected for orbital group 1 + Library entry O S cc-pVTZ selected for orbital group 2 + Library entry O P cc-pVTZ selected for orbital group 2 + Library entry O D cc-pVTZ selected for orbital group 2 + Library entry O F cc-pVTZ selected for orbital group 2 + Library entry H S cc-pVTZ selected for orbital group 3 + Library entry H P cc-pVTZ selected for orbital group 3 + Library entry H D cc-pVTZ selected for orbital group 3 + +1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 + + Geometry written to block 1 of record 700 + + + Point group C1 + + + + ATOMIC COORDINATES + + NR ATOM CHARGE X Y Z + + 1 C 6.00 -1.375770440 -0.023309126 0.000000019 + 2 O 8.00 1.304973033 0.124073223 0.000000096 + 3 H 1.00 -2.079927870 1.909926271 -0.000079089 + 4 H 1.00 -2.108993758 -0.978850711 1.681982869 + 5 H 1.00 -2.108985626 -0.978983101 -1.681910802 + 6 H 1.00 1.944980501 -1.582988677 -0.000001503 + + Bond lengths in Bohr (Angstrom) + + 1-2 2.684791821 1-3 2.057483121 1-4 2.068753842 1-5 2.068753553 2-6 1.823093495 + ( 1.420730643) ( 1.088773175) ( 1.094737384) ( 1.094737231) ( 0.964739527) + + Bond angles + + 1-2-6 107.40505491 2-1-3 106.86668782 2-1-4 112.28715784 2-1-5 112.28713850 + + 3-1-4 108.22387398 3-1-5 108.22381364 4-1-5 108.78493181 + + NUCLEAR CHARGE: 18 + NUMBER OF PRIMITIVE AOS: 162 + NUMBER OF SYMMETRY AOS: 148 + NUMBER OF CONTRACTIONS: 116 ( 116A ) + NUMBER OF CORE ORBITALS: 2 ( 2A ) + NUMBER OF VALENCE ORBITALS: 12 ( 12A ) + + + NUCLEAR REPULSION ENERGY 40.28174165 + + + Eigenvalues of metric + + 1 0.133E-02 0.180E-02 0.191E-02 0.237E-02 0.330E-02 0.463E-02 0.752E-02 0.101E-01 + + + Contracted 2-electron integrals neglected if value below 1.0D-16 + AO integral compression algorithm 1 Integral accuracy 1.0D-16 + + 196.084 MB (compressed) written to integral file ( 92.1%) + + Node minimum: 196.084 MB, node maximum: 196.084 MB + + + NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 23028291. BUFFER LENGTH: 32768 + NUMBER OF SEGMENTS: 2 SEGMENT LENGTH: 15997996 RECORD LENGTH: 524288 + + Memory used in sort: 16.56 MW + + SORT1 READ 26631627. AND WROTE 22813167. INTEGRALS IN 67 RECORDS. CPU TIME: 0.26 SEC, REAL TIME: 0.38 SEC + SORT2 READ 22813167. AND WROTE 23028291. INTEGRALS IN 748 RECORDS. CPU TIME: 0.22 SEC, REAL TIME: 0.32 SEC + + FILE SIZES: FILE 1: 175.8 MBYTE, FILE 4: 281.1 MBYTE, TOTAL: 456.8 MBYTE + + OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 + + + ********************************************************************************************************************************** + DATASETS * FILE NREC LENGTH (MB) RECORD NAMES + 1 19 175.95 500 610 700 900 950 970 1000 129 960 1100 + VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S + 1400 1410 1200 1210 1080 1600 1650 1300 1700 + T V H0 H01 AOSYM SMH MOLCAS ERIS OPER + + PROGRAMS * TOTAL INT + CPU TIMES * 1.62 1.57 + REAL TIME * 2.12 SEC + DISK USED * 653.57 MB + GA USED * 0.00 MB (max) 0.00 MB (current) + ********************************************************************************************************************************** + +1PROGRAM * RHF-SCF (CLOSED SHELL) Authors: W. Meyer, H.-J. Werner + + + NUMBER OF ELECTRONS: 9+ 9- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet + CONVERGENCE THRESHOLDS: 1.00E-10 (Density) 1.00E-13 (Energy) + MAX. NUMBER OF ITERATIONS: 200 + INTERPOLATION TYPE: DIIS + INTERPOLATION STEPS: 2 (START) 1 (STEP) + LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) + + + + Orbital guess generated from atomic densities. Full valence occupancy: 14 + + Molecular orbital dump at record 2100.2 + + ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS + 1 0.000D+00 0.000D+00 -115.05285811 164.402978 -0.48100 -0.91126 -0.00000 0 + 2 0.000D+00 0.474D-02 -115.08121220 161.942874 -0.29585 -0.50285 -0.00000 1 + 3 0.783D-02 0.255D-02 -115.08833130 163.119429 -0.38764 -0.60164 -0.00000 2 + 4 0.258D-02 0.498D-03 -115.08884203 162.963006 -0.38109 -0.59529 -0.00000 3 + 5 0.687D-03 0.989D-04 -115.08887357 162.970151 -0.38488 -0.59044 -0.00000 4 + 6 0.187D-03 0.188D-04 -115.08887498 162.968736 -0.38533 -0.59041 -0.00000 5 + 7 0.483D-04 0.405D-05 -115.08887504 162.967802 -0.38554 -0.59019 -0.00000 6 + 8 0.932D-05 0.123D-05 -115.08887504 162.968281 -0.38557 -0.59016 -0.00000 7 + 9 0.242D-05 0.332D-06 -115.08887504 162.968174 -0.38559 -0.59015 -0.00000 6 + 10 0.797D-06 0.615D-07 -115.08887504 162.968185 -0.38559 -0.59015 -0.00000 6 + 11 0.163D-06 0.157D-07 -115.08887504 162.968189 -0.38559 -0.59015 -0.00000 6 + 12 0.312D-07 0.663D-08 -115.08887504 162.968187 -0.38559 -0.59015 -0.00000 7 + 13 0.117D-07 0.182D-08 -115.08887504 162.968187 -0.38559 -0.59015 -0.00000 7 + 14 0.373D-08 0.367D-09 -115.08887504 162.968187 -0.38559 -0.59015 -0.00000 7 + 15 0.881D-09 0.949D-10 -115.08887504 162.968187 -0.38559 -0.59015 -0.00000 7 + 16 0.190D-09 0.241D-10 -115.08887504 162.968187 -0.38559 -0.59015 -0.00000 7 + 17 0.548D-10 0.793D-11 -115.08887504 162.968187 -0.38559 -0.59015 -0.00000 7 + 18 0.160D-10 0.168D-11 -115.08887504 162.968187 -0.38559 -0.59015 -0.00000 7 + 19 0.323D-11 0.532D-12 -115.08887504 162.968187 -0.38559 -0.59015 -0.00000 7 + 20 0.125D-11 0.136D-12 -115.08887504 162.968187 -0.38559 -0.59015 -0.00000 7 + 21 0.386D-12 0.536D-13 -115.08887504 162.968187 -0.38559 -0.59015 -0.00000 7 + 22 0.138D-12 0.304D-13 -115.08887504 162.968187 -0.38559 -0.59015 -0.00000 0 + + Final occupancy: 9 + + !RHF STATE 1.1 Energy -115.088875044344 + Nuclear energy 40.28174165 + One-electron energy -236.85471023 + Two-electron energy 81.48409354 + Virial quotient -1.00137224 + !RHF STATE 1.1 Dipole moment -0.38559102 -0.59014747 -0.00000249 + Dipole moment /Debye -0.98001042 -1.49990700 -0.00000632 + + Orbital energies: + + 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 + -20.553123 -11.269673 -1.352929 -0.922565 -0.686844 -0.617571 -0.589876 -0.501692 -0.448988 0.138210 + + 11.1 + 0.178260 + + + ********************************************************************************************************************************** + DATASETS * FILE NREC LENGTH (MB) RECORD NAMES + 1 19 175.95 500 610 700 900 950 970 1000 129 960 1100 + VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S + 1400 1410 1200 1210 1080 1600 1650 1300 1700 + T V H0 H01 AOSYM SMH MOLCAS ERIS OPER + + 2 3 0.63 700 1000 2100 + GEOM BASIS RHF + + PROGRAMS * TOTAL RHF INT + CPU TIMES * 5.26 3.64 1.57 + REAL TIME * 6.27 SEC + DISK USED * 653.57 MB + GA USED * 0.00 MB (max) 0.00 MB (current) + ********************************************************************************************************************************** + + +1PROGRAM * CCSD (Closed-shell coupled cluster) Authors: C. Hampel, H.-J. Werner, 1991, M. Deegan, P.J. Knowles, 1992 + + + Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-12 + + CCSD(T) terms to be evaluated (factor= 1.000) + + + Number of core orbitals: 2 ( 2 ) + Number of closed-shell orbitals: 7 ( 7 ) + Number of external orbitals: 107 ( 107 ) + + Molecular orbitals read from record 2100.2 Type=RHF/CANONICAL (state 1.1) + + Number of N-1 electron functions: 7 + Number of N-2 electron functions: 28 + Number of singly external CSFs: 749 + Number of doubly external CSFs: 280875 + Total number of CSFs: 281625 + + Length of J-op integral file: 0.00 MB + Length of K-op integral file: 0.96 MB + Length of 3-ext integral record: 0.00 MB + + Memory could be reduced to 12.77 Mwords without degradation in triples + + Integral transformation finished. Total CPU: 0.60 sec, npass= 1 Memory used: 7.23 MW + + Reference energy: -115.08887504 + + MP2 singlet pair energy: -0.28116846 + MP2 triplet pair energy: -0.14738006 + MP2 correlation energy: -0.42854852 + MP2 total energy: -115.51742357 + + SCS-MP2 correlation energy: -0.42910531 (PS= 1.200000 PT= 0.333333) + SCS-MP2 total energy: -115.51798035 + + ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME + 1 1.11819272 -0.44580243 -115.53467747 -0.01725390 -0.00687359 0.12D-02 0.18D-02 1 1 1.24 + 2 1.12609893 -0.44699001 -115.53586505 -0.00118758 -0.00947056 0.16D-04 0.22D-03 2 2 1.92 + 3 1.12870723 -0.44706757 -115.53594262 -0.00007757 -0.00179339 0.76D-05 0.10D-04 3 3 2.61 + 4 1.12935205 -0.44706928 -115.53594432 -0.00000170 -0.00033485 0.36D-06 0.85D-06 4 4 3.31 + 5 1.12945847 -0.44707111 -115.53594616 -0.00000184 -0.00004022 0.11D-06 0.66D-07 5 5 4.00 + 6 1.12948381 -0.44706893 -115.53594398 0.00000218 -0.00000753 0.19D-07 0.51D-08 6 6 4.69 + 7 1.12948749 -0.44706884 -115.53594389 0.00000009 -0.00000027 0.27D-08 0.92D-09 6 2 5.39 + 8 1.12948888 -0.44706879 -115.53594384 0.00000005 0.00000002 0.43D-09 0.11D-09 6 1 6.08 + 9 1.12948963 -0.44706874 -115.53594378 0.00000005 -0.00000003 0.28D-10 0.18D-10 6 3 6.78 + 10 1.12948971 -0.44706875 -115.53594380 -0.00000002 0.00000007 0.26D-11 0.19D-11 6 4 7.46 + 11 1.12948957 -0.44706876 -115.53594381 -0.00000001 0.00000011 0.24D-12 0.12D-12 6 6 8.15 + 12 1.12948956 -0.44706876 -115.53594381 -0.00000000 0.00000001 0.28D-13 0.11D-13 6 5 8.86 + 13 1.12948956 -0.44706876 -115.53594381 -0.00000000 -0.00000000 0.58D-14 0.18D-14 6 2 9.55 + 14 1.12948956 -0.44706876 -115.53594381 0.00000000 -0.00000000 0.44D-15 0.14D-15 6 1 10.24 + 15 1.12948956 -0.44706876 -115.53594381 -0.00000000 -0.00000000 0.65D-16 0.29D-16 6 3 10.92 + 16 1.12948956 -0.44706876 -115.53594381 0.00000000 0.00000000 0.19D-16 0.35D-17 6 4 11.61 + 17 1.12948956 -0.44706876 -115.53594381 -0.00000000 0.00000000 0.13D-17 0.76D-18 6 5 12.30 + 18 1.12948956 -0.44706876 -115.53594381 -0.00000000 0.00000000 0.99D-19 0.48D-19 6 6 12.98 + 19 1.12948956 -0.44706876 -115.53594381 0.00000000 -0.00000000 0.20D-19 0.10D-19 6 2 13.67 + 20 1.12948956 -0.44706876 -115.53594381 0.00000000 -0.00000000 0.14D-20 0.79D-21 6 1 14.37 + + Norm of t1 vector: 0.04480272 S-energy: -0.00000000 T1 diagnostic: 0.00846692 + D1 diagnostic: 0.01726967 + + + Total CPU time for triples: 7.27 sec + + + RESULTS + ======= + + Reference energy -115.088875044344 + CCSD singlet pair energy -0.313304200189 + CCSD triplet pair energy -0.133764564039 + CCSD correlation energy -0.447068764228 + + Triples (T) contribution -0.014816252964 + Total correlation energy -0.461885017192 + + CCSD total energy -115.535943808573 + CCSD[T] energy -115.551227808702 + CCSD-T energy -115.550493461815 + !CCSD(T) total energy -115.550760061536 + + Timing summary (sec): + + STEP CPU(USER) SYS CPU(TOT) WALL + Transformation 0.61 0.07 0.68 0.68 + CCSD iterations 13.76 0.69 14.45 14.49 + Triples 7.27 0.14 7.41 7.42 + + Program statistics: + + Available memory in ccsd: 999999704 + Min. memory needed in ccsd: 915605 + Max. memory used in ccsd: 1141922 + Max. memory used in cckext: 874802 (20 integral passes) + + + + ********************************************************************************************************************************** + DATASETS * FILE NREC LENGTH (MB) RECORD NAMES + 1 20 215.35 500 610 700 900 950 970 1000 129 960 1100 + VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S + 1400 1410 1200 1210 1080 1600 1650 1300 1700 1380 + T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP + + 2 3 0.63 700 1000 2100 + GEOM BASIS RHF + + PROGRAMS * TOTAL CCSD(T) RHF INT + CPU TIMES * 26.92 21.66 3.64 1.57 + REAL TIME * 28.89 SEC + DISK USED * 653.57 MB + GA USED * 0.00 MB (max) 0.00 MB (current) + ********************************************************************************************************************************** + + CCSD(T) RHF-SCF + -115.55076006 -115.08887504 + ********************************************************************************************************************************** + Variable memory released diff --git a/examples/2_Methanol/molpro/CMA1/init_nosow/Disps/3/input.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/Disps/3/input.dat new file mode 100644 index 00000000..be79fd94 --- /dev/null +++ b/examples/2_Methanol/molpro/CMA1/init_nosow/Disps/3/input.dat @@ -0,0 +1,20 @@ +*** Optimization of min3 +memory,1000,m +gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 +geomtyp=xyz + + bohr + geometry = { + 6 + arbitrary comment + C -1.3750721198 -0.0242793215 0.0008453298 + O 1.3060148947 0.1206914277 0.0035763503 + H -2.0778696261 1.9096106066 -0.0013707110 + H -2.1107418542 -0.9781500034 1.6827152832 + H -2.1072322803 -0.9805233069 -1.6811603829 + H 1.9411768257 -1.5774815224 -0.0046142792 +} + +basis=cc-pvtz +{rhf;maxit,200} +{ccsd(t);maxit,200} diff --git a/examples/2_Methanol/molpro/CMA1/init_nosow/Disps/3/output.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/Disps/3/output.dat new file mode 100644 index 00000000..221503e1 --- /dev/null +++ b/examples/2_Methanol/molpro/CMA1/init_nosow/Disps/3/output.dat @@ -0,0 +1,377 @@ + + Primary working directories : /tmp/601556.3.gen4.q + Secondary working directories : /tmp/601556.3.gen4.q + Wavefunction directory : /home/vulcan/mel64643/wfu/ + Main file repository : /tmp/601556.3.gen4.q/ + + ARCHNAME : Linux/x86_64 + FC : /opt/intel/compilers_and_libraries_2016.1.150/linux/bin/intel64/ifort + FCVERSION : 16.0.1 + BLASLIB : -mkl + id : ccgc + + Nodes nprocs + n067 1 + ga_uses_ma=false, calling ma_init with nominal heap. + GA-space will be limited to 8.0 MW (determined by -G option) + + Using customized tuning parameters: mindgm=10; mindgv=16; mindgc=4; mindgr=1; noblas=0; mincuda=1000; minvec=7 + default implementation of scratch files=df + + ***,Optimization of min3 + memory,1000,m + gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 + geomtyp=xyz + + bohr + geometry = { + 6 + arbitrary comment + C -1.3750721198 -0.0242793215 0.0008453298 + O 1.3060148947 0.1206914277 0.0035763503 + H -2.0778696261 1.9096106066 -0.0013707110 + H -2.1107418542 -0.9781500034 1.6827152832 + H -2.1072322803 -0.9805233069 -1.6811603829 + H 1.9411768257 -1.5774815224 -0.0046142792 + } + + basis=cc-pvtz + {rhf;maxit,200} + {ccsd(t);maxit,200} + + Variables initialized (661), CPU time= 0.01 sec + Commands initialized (458), CPU time= 0.00 sec, 486 directives. + Default parameters read. Elapsed time= 0.05 sec + + Checking input... + Passed +1 + + + *** PROGRAM SYSTEM MOLPRO *** + Copyright, University College Cardiff Consultants Limited, 2008 + + Version 2010.1 linked May 16 2016 07:17:05 + + + ********************************************************************************************************************************** + LABEL * Optimization of min3 + Linux-4.4.3/n067(x86_64) 64 bit mpp version DATE: 06-Nov-21 TIME: 15:41:16 + ********************************************************************************************************************************** + + SHA1: 9e8077add272b0f3cad6f7df79ec5211205f459d + ********************************************************************************************************************************** + + THRESHOLDS: + + ZERO = 1.00D-12 ONEINT = 1.00D-16 TWOINT = 1.00D-16 PREFAC = 1.00D-14 LOCALI = 1.00D-09 EORDER = 1.00D-04 + ENERGY = 1.00D-12 ETEST = 0.00D+00 EDENS = 0.00D+00 THRDEDEF= 1.00D-06 GRADIENT= 1.00D-02 STEP = 1.00D-03 + ORBITAL = 1.00D-10 CIVEC = 1.00D-05 COEFF = 1.00D-04 PRINTCI = 5.00D-02 PUNCHCI = 9.90D+01 OPTGRAD = 1.00D-06 + OPTENERG= 1.00D-06 OPTSTEP = 3.00D-04 THRGRAD = 1.00D-10 COMPRESS= 1.00D-13 VARMIN = 1.00D-07 VARMAX = 1.00D-03 + THRDOUB = 0.00D+00 THRDIV = 1.00D-05 THRRED = 1.00D-07 THRPSP = 1.00D+00 THRDC = 1.00D-10 THRCS = 1.00D-10 + THRNRM = 1.00D-08 THREQ = 0.00D+00 THRDE = 1.00D+00 THRREF = 1.00D-05 SPARFAC = 1.00D+00 THRDLP = 1.00D-07 + THRDIA = 1.00D-10 THRDLS = 1.00D-07 THRGPS = 0.00D+00 THRKEX = 0.00D+00 THRDIS = 2.00D-01 THRVAR = 1.00D-10 + THRLOC = 1.00D-06 THRGAP = 1.00D-06 THRLOCT = -1.00D+00 THRGAPT = -1.00D+00 THRORB = 1.00D-06 THRMLTP = 0.00D+00 + THRCPQCI= 1.00D-10 KEXTA = 0.00D+00 THRCOARS= 0.00D+00 SYMTOL = 1.00D-06 GRADTOL = 1.00D-06 THROVL = 1.00D-08 + THRORTH = 1.00D-08 GRID = 1.00D-06 GRIDMAX = 1.00D-03 DTMAX = 0.00D+00 + + SETTING GEOMTYP = XYZ + ZUNIT=BOHR + + + Variable memory set to 1000000000 words, buffer space 230000 words + + SETTING BASIS = CC-PVTZ + + + Recomputing integrals since basis changed + + + Using spherical harmonics + + Library entry C S cc-pVTZ selected for orbital group 1 + Library entry C P cc-pVTZ selected for orbital group 1 + Library entry C D cc-pVTZ selected for orbital group 1 + Library entry C F cc-pVTZ selected for orbital group 1 + Library entry O S cc-pVTZ selected for orbital group 2 + Library entry O P cc-pVTZ selected for orbital group 2 + Library entry O D cc-pVTZ selected for orbital group 2 + Library entry O F cc-pVTZ selected for orbital group 2 + Library entry H S cc-pVTZ selected for orbital group 3 + Library entry H P cc-pVTZ selected for orbital group 3 + Library entry H D cc-pVTZ selected for orbital group 3 + +1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 + + Geometry written to block 1 of record 700 + + + Point group C1 + + + + ATOMIC COORDINATES + + NR ATOM CHARGE X Y Z + + 1 C 6.00 -1.375072120 -0.024279321 0.000845330 + 2 O 8.00 1.306014895 0.120691428 0.003576350 + 3 H 1.00 -2.077869626 1.909610607 -0.001370711 + 4 H 1.00 -2.110741854 -0.978150003 1.682715283 + 5 H 1.00 -2.107232280 -0.980523307 -1.681160383 + 6 H 1.00 1.941176826 -1.577481522 -0.004614279 + + Bond lengths in Bohr (Angstrom) + + 1-2 2.685004945 1-3 2.057634443 1-4 2.068759478 1-5 2.068720445 2-6 1.813088286 + ( 1.420843423) ( 1.088853252) ( 1.094740366) ( 1.094719711) ( 0.959444999) + + Bond angles + + 1-2-6 107.41160529 2-1-3 106.87670219 2-1-4 112.28156501 2-1-5 112.28336130 + + 3-1-4 108.22620354 3-1-5 108.22091580 4-1-5 108.78526468 + + NUCLEAR CHARGE: 18 + NUMBER OF PRIMITIVE AOS: 162 + NUMBER OF SYMMETRY AOS: 148 + NUMBER OF CONTRACTIONS: 116 ( 116A ) + NUMBER OF CORE ORBITALS: 2 ( 2A ) + NUMBER OF VALENCE ORBITALS: 12 ( 12A ) + + + NUCLEAR REPULSION ENERGY 40.30775552 + + + Eigenvalues of metric + + 1 0.133E-02 0.180E-02 0.191E-02 0.235E-02 0.330E-02 0.461E-02 0.738E-02 0.100E-01 + + + Contracted 2-electron integrals neglected if value below 1.0D-16 + AO integral compression algorithm 1 Integral accuracy 1.0D-16 + + 209.977 MB (compressed) written to integral file ( 98.5%) + + Node minimum: 209.977 MB, node maximum: 209.977 MB + + + NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 23028291. BUFFER LENGTH: 32768 + NUMBER OF SEGMENTS: 2 SEGMENT LENGTH: 15997996 RECORD LENGTH: 524288 + + Memory used in sort: 16.56 MW + + SORT1 READ 26631627. AND WROTE 22815911. INTEGRALS IN 67 RECORDS. CPU TIME: 0.24 SEC, REAL TIME: 0.39 SEC + SORT2 READ 22815911. AND WROTE 23028291. INTEGRALS IN 801 RECORDS. CPU TIME: 0.20 SEC, REAL TIME: 0.30 SEC + + FILE SIZES: FILE 1: 187.0 MBYTE, FILE 4: 281.1 MBYTE, TOTAL: 468.0 MBYTE + + OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 + + + ********************************************************************************************************************************** + DATASETS * FILE NREC LENGTH (MB) RECORD NAMES + 1 19 187.14 500 610 700 900 950 970 1000 129 960 1100 + VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S + 1400 1410 1200 1210 1080 1600 1650 1300 1700 + T V H0 H01 AOSYM SMH MOLCAS ERIS OPER + + PROGRAMS * TOTAL INT + CPU TIMES * 1.54 1.49 + REAL TIME * 2.08 SEC + DISK USED * 678.65 MB + GA USED * 0.00 MB (max) 0.00 MB (current) + ********************************************************************************************************************************** + +1PROGRAM * RHF-SCF (CLOSED SHELL) Authors: W. Meyer, H.-J. Werner + + + NUMBER OF ELECTRONS: 9+ 9- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet + CONVERGENCE THRESHOLDS: 1.00E-10 (Density) 1.00E-13 (Energy) + MAX. NUMBER OF ITERATIONS: 200 + INTERPOLATION TYPE: DIIS + INTERPOLATION STEPS: 2 (START) 1 (STEP) + LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) + + + + Orbital guess generated from atomic densities. Full valence occupancy: 14 + + Molecular orbital dump at record 2100.2 + + ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS + 1 0.000D+00 0.000D+00 -115.05317646 164.437728 -0.48600 -0.90497 -0.00525 0 + 2 0.000D+00 0.474D-02 -115.08149185 161.988530 -0.29811 -0.50138 -0.00310 1 + 3 0.784D-02 0.254D-02 -115.08857557 163.158675 -0.38986 -0.59914 -0.00362 2 + 4 0.257D-02 0.497D-03 -115.08908242 163.003262 -0.38296 -0.59316 -0.00359 3 + 5 0.686D-03 0.981D-04 -115.08911334 163.010366 -0.38658 -0.58843 -0.00356 4 + 6 0.186D-03 0.186D-04 -115.08911470 163.008946 -0.38698 -0.58843 -0.00356 5 + 7 0.479D-04 0.393D-05 -115.08911476 163.008035 -0.38717 -0.58822 -0.00356 6 + 8 0.910D-05 0.119D-05 -115.08911476 163.008498 -0.38720 -0.58819 -0.00356 7 + 9 0.233D-05 0.323D-06 -115.08911476 163.008393 -0.38721 -0.58818 -0.00356 6 + 10 0.767D-06 0.597D-07 -115.08911476 163.008404 -0.38721 -0.58818 -0.00356 6 + 11 0.158D-06 0.150D-07 -115.08911476 163.008407 -0.38721 -0.58818 -0.00356 6 + 12 0.298D-07 0.632D-08 -115.08911476 163.008406 -0.38721 -0.58818 -0.00356 7 + 13 0.111D-07 0.171D-08 -115.08911476 163.008406 -0.38721 -0.58818 -0.00356 7 + 14 0.347D-08 0.353D-09 -115.08911476 163.008406 -0.38721 -0.58818 -0.00356 7 + 15 0.849D-09 0.905D-10 -115.08911476 163.008406 -0.38721 -0.58818 -0.00356 7 + 16 0.184D-09 0.226D-10 -115.08911476 163.008406 -0.38721 -0.58818 -0.00356 7 + 17 0.518D-10 0.974D-11 -115.08911476 163.008406 -0.38721 -0.58818 -0.00356 0 + + Final occupancy: 9 + + !RHF STATE 1.1 Energy -115.089114763038 + Nuclear energy 40.30775552 + One-electron energy -236.90107323 + Two-electron energy 81.50420295 + Virial quotient -1.00128818 + !RHF STATE 1.1 Dipole moment -0.38721457 -0.58818103 -0.00356347 + Dipole moment /Debye -0.98413681 -1.49490915 -0.00905684 + + Orbital energies: + + 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 + -20.552620 -11.269754 -1.354102 -0.923076 -0.687873 -0.617659 -0.590047 -0.502056 -0.449146 0.138409 + + 11.1 + 0.178612 + + + ********************************************************************************************************************************** + DATASETS * FILE NREC LENGTH (MB) RECORD NAMES + 1 19 187.14 500 610 700 900 950 970 1000 129 960 1100 + VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S + 1400 1410 1200 1210 1080 1600 1650 1300 1700 + T V H0 H01 AOSYM SMH MOLCAS ERIS OPER + + 2 3 0.63 700 1000 2100 + GEOM BASIS RHF + + PROGRAMS * TOTAL RHF INT + CPU TIMES * 4.28 2.74 1.49 + REAL TIME * 5.21 SEC + DISK USED * 678.65 MB + GA USED * 0.00 MB (max) 0.00 MB (current) + ********************************************************************************************************************************** + + +1PROGRAM * CCSD (Closed-shell coupled cluster) Authors: C. Hampel, H.-J. Werner, 1991, M. Deegan, P.J. Knowles, 1992 + + + Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-12 + + CCSD(T) terms to be evaluated (factor= 1.000) + + + Number of core orbitals: 2 ( 2 ) + Number of closed-shell orbitals: 7 ( 7 ) + Number of external orbitals: 107 ( 107 ) + + Molecular orbitals read from record 2100.2 Type=RHF/CANONICAL (state 1.1) + + Number of N-1 electron functions: 7 + Number of N-2 electron functions: 28 + Number of singly external CSFs: 749 + Number of doubly external CSFs: 280875 + Total number of CSFs: 281625 + + Length of J-op integral file: 0.00 MB + Length of K-op integral file: 0.96 MB + Length of 3-ext integral record: 0.00 MB + + Memory could be reduced to 12.77 Mwords without degradation in triples + + Integral transformation finished. Total CPU: 0.59 sec, npass= 1 Memory used: 7.23 MW + + Reference energy: -115.08911476 + + MP2 singlet pair energy: -0.28103028 + MP2 triplet pair energy: -0.14730393 + MP2 correlation energy: -0.42833421 + MP2 total energy: -115.51744897 + + SCS-MP2 correlation energy: -0.42889211 (PS= 1.200000 PT= 0.333333) + SCS-MP2 total energy: -115.51800687 + + ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME + 1 1.11803177 -0.44561896 -115.53473372 -0.01728475 -0.00693412 0.12D-02 0.18D-02 1 1 1.21 + 2 1.12591328 -0.44680402 -115.53591878 -0.00118506 -0.00944913 0.16D-04 0.22D-03 2 2 1.89 + 3 1.12850478 -0.44688061 -115.53599537 -0.00007659 -0.00178365 0.75D-05 0.10D-04 3 3 2.57 + 4 1.12914484 -0.44688203 -115.53599680 -0.00000143 -0.00033291 0.35D-06 0.84D-06 4 4 3.27 + 5 1.12925030 -0.44688387 -115.53599863 -0.00000183 -0.00003994 0.11D-06 0.65D-07 5 5 3.96 + 6 1.12927528 -0.44688170 -115.53599646 0.00000217 -0.00000746 0.18D-07 0.50D-08 6 6 4.64 + 7 1.12927887 -0.44688161 -115.53599637 0.00000009 -0.00000027 0.26D-08 0.90D-09 6 2 5.32 + 8 1.12928021 -0.44688156 -115.53599632 0.00000005 0.00000002 0.42D-09 0.11D-09 6 1 6.01 + 9 1.12928095 -0.44688150 -115.53599627 0.00000005 -0.00000003 0.28D-10 0.17D-10 6 3 6.70 + 10 1.12928103 -0.44688152 -115.53599628 -0.00000002 0.00000007 0.25D-11 0.19D-11 6 4 7.37 + 11 1.12928089 -0.44688153 -115.53599629 -0.00000001 0.00000011 0.23D-12 0.12D-12 6 6 8.05 + 12 1.12928087 -0.44688153 -115.53599629 -0.00000000 0.00000001 0.27D-13 0.11D-13 6 5 8.74 + 13 1.12928087 -0.44688153 -115.53599629 -0.00000000 -0.00000000 0.56D-14 0.17D-14 6 2 9.43 + 14 1.12928088 -0.44688153 -115.53599629 0.00000000 -0.00000000 0.43D-15 0.14D-15 6 1 10.10 + 15 1.12928088 -0.44688153 -115.53599629 -0.00000000 -0.00000000 0.63D-16 0.28D-16 6 3 10.79 + 16 1.12928088 -0.44688153 -115.53599629 0.00000000 0.00000000 0.18D-16 0.34D-17 6 4 11.47 + 17 1.12928088 -0.44688153 -115.53599629 -0.00000000 0.00000000 0.12D-17 0.73D-18 6 5 12.16 + 18 1.12928088 -0.44688153 -115.53599629 -0.00000000 0.00000000 0.97D-19 0.46D-19 6 6 12.85 + 19 1.12928088 -0.44688153 -115.53599629 0.00000000 -0.00000000 0.20D-19 0.10D-19 6 2 13.53 + 20 1.12928088 -0.44688153 -115.53599629 0.00000000 -0.00000000 0.16D-20 0.79D-21 6 1 14.21 + + Norm of t1 vector: 0.04468539 S-energy: -0.00000000 T1 diagnostic: 0.00844475 + D1 diagnostic: 0.01722632 + + + Total CPU time for triples: 7.17 sec + + + RESULTS + ======= + + Reference energy -115.089114763039 + CCSD singlet pair energy -0.313137439239 + CCSD triplet pair energy -0.133744091088 + CCSD correlation energy -0.446881530329 + + Triples (T) contribution -0.014790158031 + Total correlation energy -0.461671688360 + + CCSD total energy -115.535996293368 + CCSD[T] energy -115.551252627959 + CCSD-T energy -115.550520793768 + !CCSD(T) total energy -115.550786451399 + + Timing summary (sec): + + STEP CPU(USER) SYS CPU(TOT) WALL + Transformation 0.60 0.08 0.68 0.67 + CCSD iterations 13.62 0.70 14.32 14.37 + Triples 7.17 0.13 7.30 7.30 + + Program statistics: + + Available memory in ccsd: 999999704 + Min. memory needed in ccsd: 915605 + Max. memory used in ccsd: 1141922 + Max. memory used in cckext: 874802 (20 integral passes) + + + + ********************************************************************************************************************************** + DATASETS * FILE NREC LENGTH (MB) RECORD NAMES + 1 20 226.54 500 610 700 900 950 970 1000 129 960 1100 + VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S + 1400 1410 1200 1210 1080 1600 1650 1300 1700 1380 + T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP + + 2 3 0.63 700 1000 2100 + GEOM BASIS RHF + + PROGRAMS * TOTAL CCSD(T) RHF INT + CPU TIMES * 25.68 21.40 2.74 1.49 + REAL TIME * 27.58 SEC + DISK USED * 678.65 MB + GA USED * 0.00 MB (max) 0.00 MB (current) + ********************************************************************************************************************************** + + CCSD(T) RHF-SCF + -115.55078645 -115.08911476 + ********************************************************************************************************************************** + Variable memory released diff --git a/examples/2_Methanol/molpro/CMA1/init_nosow/Disps/4/input.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/Disps/4/input.dat new file mode 100644 index 00000000..d581ebf5 --- /dev/null +++ b/examples/2_Methanol/molpro/CMA1/init_nosow/Disps/4/input.dat @@ -0,0 +1,20 @@ +*** Optimization of min3 +memory,1000,m +gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 +geomtyp=xyz + + bohr + geometry = { + 6 + arbitrary comment + C -1.3752330829 -0.0211311380 0.0000016102 + O 1.3110255440 0.1214790836 0.0000013462 + H -2.0843716006 1.9103810582 -0.0000842513 + H -2.1050200009 -0.9798137720 1.6815433354 + H -2.1050168468 -0.9799387167 -1.6814698734 + H 1.9348918272 -1.5811086351 -0.0000005771 +} + +basis=cc-pvtz +{rhf;maxit,200} +{ccsd(t);maxit,200} diff --git a/examples/2_Methanol/molpro/CMA1/init_nosow/Disps/4/output.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/Disps/4/output.dat new file mode 100644 index 00000000..20f3daa8 --- /dev/null +++ b/examples/2_Methanol/molpro/CMA1/init_nosow/Disps/4/output.dat @@ -0,0 +1,377 @@ + + Primary working directories : /tmp/601556.4.gen4.q + Secondary working directories : /tmp/601556.4.gen4.q + Wavefunction directory : /home/vulcan/mel64643/wfu/ + Main file repository : /tmp/601556.4.gen4.q/ + + ARCHNAME : Linux/x86_64 + FC : /opt/intel/compilers_and_libraries_2016.1.150/linux/bin/intel64/ifort + FCVERSION : 16.0.1 + BLASLIB : -mkl + id : ccgc + + Nodes nprocs + n061 1 + ga_uses_ma=false, calling ma_init with nominal heap. + GA-space will be limited to 8.0 MW (determined by -G option) + + Using customized tuning parameters: mindgm=10; mindgv=16; mindgc=4; mindgr=1; noblas=0; mincuda=1000; minvec=7 + default implementation of scratch files=df + + ***,Optimization of min3 + memory,1000,m + gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 + geomtyp=xyz + + bohr + geometry = { + 6 + arbitrary comment + C -1.3752330829 -0.0211311380 0.0000016102 + O 1.3110255440 0.1214790836 0.0000013462 + H -2.0843716006 1.9103810582 -0.0000842513 + H -2.1050200009 -0.9798137720 1.6815433354 + H -2.1050168468 -0.9799387167 -1.6814698734 + H 1.9348918272 -1.5811086351 -0.0000005771 + } + + basis=cc-pvtz + {rhf;maxit,200} + {ccsd(t);maxit,200} + + Variables initialized (661), CPU time= 0.00 sec + Commands initialized (458), CPU time= 0.00 sec, 486 directives. + Default parameters read. Elapsed time= 0.05 sec + + Checking input... + Passed +1 + + + *** PROGRAM SYSTEM MOLPRO *** + Copyright, University College Cardiff Consultants Limited, 2008 + + Version 2010.1 linked May 16 2016 07:17:05 + + + ********************************************************************************************************************************** + LABEL * Optimization of min3 + Linux-4.4.3/n061(x86_64) 64 bit mpp version DATE: 06-Nov-21 TIME: 15:41:16 + ********************************************************************************************************************************** + + SHA1: 9e8077add272b0f3cad6f7df79ec5211205f459d + ********************************************************************************************************************************** + + THRESHOLDS: + + ZERO = 1.00D-12 ONEINT = 1.00D-16 TWOINT = 1.00D-16 PREFAC = 1.00D-14 LOCALI = 1.00D-09 EORDER = 1.00D-04 + ENERGY = 1.00D-12 ETEST = 0.00D+00 EDENS = 0.00D+00 THRDEDEF= 1.00D-06 GRADIENT= 1.00D-02 STEP = 1.00D-03 + ORBITAL = 1.00D-10 CIVEC = 1.00D-05 COEFF = 1.00D-04 PRINTCI = 5.00D-02 PUNCHCI = 9.90D+01 OPTGRAD = 1.00D-06 + OPTENERG= 1.00D-06 OPTSTEP = 3.00D-04 THRGRAD = 1.00D-10 COMPRESS= 1.00D-13 VARMIN = 1.00D-07 VARMAX = 1.00D-03 + THRDOUB = 0.00D+00 THRDIV = 1.00D-05 THRRED = 1.00D-07 THRPSP = 1.00D+00 THRDC = 1.00D-10 THRCS = 1.00D-10 + THRNRM = 1.00D-08 THREQ = 0.00D+00 THRDE = 1.00D+00 THRREF = 1.00D-05 SPARFAC = 1.00D+00 THRDLP = 1.00D-07 + THRDIA = 1.00D-10 THRDLS = 1.00D-07 THRGPS = 0.00D+00 THRKEX = 0.00D+00 THRDIS = 2.00D-01 THRVAR = 1.00D-10 + THRLOC = 1.00D-06 THRGAP = 1.00D-06 THRLOCT = -1.00D+00 THRGAPT = -1.00D+00 THRORB = 1.00D-06 THRMLTP = 0.00D+00 + THRCPQCI= 1.00D-10 KEXTA = 0.00D+00 THRCOARS= 0.00D+00 SYMTOL = 1.00D-06 GRADTOL = 1.00D-06 THROVL = 1.00D-08 + THRORTH = 1.00D-08 GRID = 1.00D-06 GRIDMAX = 1.00D-03 DTMAX = 0.00D+00 + + SETTING GEOMTYP = XYZ + ZUNIT=BOHR + + + Variable memory set to 1000000000 words, buffer space 230000 words + + SETTING BASIS = CC-PVTZ + + + Recomputing integrals since basis changed + + + Using spherical harmonics + + Library entry C S cc-pVTZ selected for orbital group 1 + Library entry C P cc-pVTZ selected for orbital group 1 + Library entry C D cc-pVTZ selected for orbital group 1 + Library entry C F cc-pVTZ selected for orbital group 1 + Library entry O S cc-pVTZ selected for orbital group 2 + Library entry O P cc-pVTZ selected for orbital group 2 + Library entry O D cc-pVTZ selected for orbital group 2 + Library entry O F cc-pVTZ selected for orbital group 2 + Library entry H S cc-pVTZ selected for orbital group 3 + Library entry H P cc-pVTZ selected for orbital group 3 + Library entry H D cc-pVTZ selected for orbital group 3 + +1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 + + Geometry written to block 1 of record 700 + + + Point group C1 + + + + ATOMIC COORDINATES + + NR ATOM CHARGE X Y Z + + 1 C 6.00 -1.375233083 -0.021131138 0.000001610 + 2 O 8.00 1.311025544 0.121479084 0.000001346 + 3 H 1.00 -2.084371601 1.910381058 -0.000084251 + 4 H 1.00 -2.105020001 -0.979813772 1.681543335 + 5 H 1.00 -2.105016847 -0.979938717 -1.681469873 + 6 H 1.00 1.934891827 -1.581108635 -0.000000577 + + Bond lengths in Bohr (Angstrom) + + 1-2 2.690041465 1-3 2.057575469 1-4 2.068633344 1-5 2.068633043 2-6 1.813288195 + ( 1.423508635) ( 1.088822044) ( 1.094673619) ( 1.094673460) ( 0.959550786) + + Bond angles + + 1-2-6 107.08505497 2-1-3 107.12137674 2-1-4 112.13930092 2-1-5 112.13939833 + + 3-1-4 108.26971424 3-1-5 108.26907647 4-1-5 108.75237499 + + NUCLEAR CHARGE: 18 + NUMBER OF PRIMITIVE AOS: 162 + NUMBER OF SYMMETRY AOS: 148 + NUMBER OF CONTRACTIONS: 116 ( 116A ) + NUMBER OF CORE ORBITALS: 2 ( 2A ) + NUMBER OF VALENCE ORBITALS: 12 ( 12A ) + + + NUCLEAR REPULSION ENERGY 40.26948697 + + + Eigenvalues of metric + + 1 0.133E-02 0.180E-02 0.191E-02 0.236E-02 0.330E-02 0.462E-02 0.740E-02 0.101E-01 + + + Contracted 2-electron integrals neglected if value below 1.0D-16 + AO integral compression algorithm 1 Integral accuracy 1.0D-16 + + 196.346 MB (compressed) written to integral file ( 92.2%) + + Node minimum: 196.346 MB, node maximum: 196.346 MB + + + NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 23028291. BUFFER LENGTH: 32768 + NUMBER OF SEGMENTS: 2 SEGMENT LENGTH: 15997996 RECORD LENGTH: 524288 + + Memory used in sort: 16.56 MW + + SORT1 READ 26631627. AND WROTE 22813253. INTEGRALS IN 67 RECORDS. CPU TIME: 0.26 SEC, REAL TIME: 0.39 SEC + SORT2 READ 22813253. AND WROTE 23028291. INTEGRALS IN 749 RECORDS. CPU TIME: 0.22 SEC, REAL TIME: 0.32 SEC + + FILE SIZES: FILE 1: 175.9 MBYTE, FILE 4: 281.1 MBYTE, TOTAL: 457.0 MBYTE + + OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 + + + ********************************************************************************************************************************** + DATASETS * FILE NREC LENGTH (MB) RECORD NAMES + 1 19 176.10 500 610 700 900 950 970 1000 129 960 1100 + VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S + 1400 1410 1200 1210 1080 1600 1650 1300 1700 + T V H0 H01 AOSYM SMH MOLCAS ERIS OPER + + PROGRAMS * TOTAL INT + CPU TIMES * 1.61 1.57 + REAL TIME * 2.13 SEC + DISK USED * 653.98 MB + GA USED * 0.00 MB (max) 0.00 MB (current) + ********************************************************************************************************************************** + +1PROGRAM * RHF-SCF (CLOSED SHELL) Authors: W. Meyer, H.-J. Werner + + + NUMBER OF ELECTRONS: 9+ 9- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet + CONVERGENCE THRESHOLDS: 1.00E-10 (Density) 1.00E-13 (Energy) + MAX. NUMBER OF ITERATIONS: 200 + INTERPOLATION TYPE: DIIS + INTERPOLATION STEPS: 2 (START) 1 (STEP) + LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) + + + + Orbital guess generated from atomic densities. Full valence occupancy: 14 + + Molecular orbital dump at record 2100.2 + + ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS + 1 0.000D+00 0.000D+00 -115.05301515 164.361187 -0.49646 -0.90609 -0.00000 0 + 2 0.000D+00 0.475D-02 -115.08134893 161.917222 -0.30505 -0.50164 -0.00000 1 + 3 0.785D-02 0.255D-02 -115.08846989 163.086013 -0.39765 -0.59950 -0.00000 2 + 4 0.258D-02 0.498D-03 -115.08897740 162.930996 -0.39055 -0.59350 -0.00000 3 + 5 0.686D-03 0.982D-04 -115.08900847 162.938120 -0.39415 -0.58874 -0.00000 4 + 6 0.186D-03 0.186D-04 -115.08900984 162.936662 -0.39454 -0.58873 -0.00000 5 + 7 0.480D-04 0.394D-05 -115.08900990 162.935760 -0.39473 -0.58852 -0.00000 6 + 8 0.911D-05 0.119D-05 -115.08900990 162.936222 -0.39476 -0.58850 -0.00000 7 + 9 0.231D-05 0.323D-06 -115.08900990 162.936116 -0.39477 -0.58849 -0.00000 6 + 10 0.765D-06 0.595D-07 -115.08900990 162.936127 -0.39477 -0.58849 -0.00000 6 + 11 0.158D-06 0.148D-07 -115.08900990 162.936130 -0.39477 -0.58849 -0.00000 6 + 12 0.297D-07 0.625D-08 -115.08900990 162.936129 -0.39477 -0.58849 -0.00000 7 + 13 0.110D-07 0.170D-08 -115.08900990 162.936129 -0.39477 -0.58849 -0.00000 7 + 14 0.346D-08 0.355D-09 -115.08900990 162.936129 -0.39477 -0.58849 -0.00000 7 + 15 0.857D-09 0.910D-10 -115.08900990 162.936129 -0.39477 -0.58849 -0.00000 7 + 16 0.187D-09 0.227D-10 -115.08900990 162.936129 -0.39477 -0.58849 -0.00000 7 + 17 0.528D-10 0.972D-11 -115.08900990 162.936129 -0.39477 -0.58849 -0.00000 0 + + Final occupancy: 9 + + !RHF STATE 1.1 Energy -115.089009900962 + Nuclear energy 40.26948697 + One-electron energy -236.82656133 + Two-electron energy 81.46806446 + Virial quotient -1.00132737 + !RHF STATE 1.1 Dipole moment -0.39477401 -0.58848594 -0.00000310 + Dipole moment /Debye -1.00334973 -1.49568410 -0.00000789 + + Orbital energies: + + 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 + -20.552685 -11.270038 -1.353324 -0.923056 -0.687198 -0.617356 -0.589614 -0.502627 -0.449320 0.138300 + + 11.1 + 0.178635 + + + ********************************************************************************************************************************** + DATASETS * FILE NREC LENGTH (MB) RECORD NAMES + 1 19 176.10 500 610 700 900 950 970 1000 129 960 1100 + VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S + 1400 1410 1200 1210 1080 1600 1650 1300 1700 + T V H0 H01 AOSYM SMH MOLCAS ERIS OPER + + 2 3 0.63 700 1000 2100 + GEOM BASIS RHF + + PROGRAMS * TOTAL RHF INT + CPU TIMES * 4.49 2.88 1.57 + REAL TIME * 5.41 SEC + DISK USED * 653.98 MB + GA USED * 0.00 MB (max) 0.00 MB (current) + ********************************************************************************************************************************** + + +1PROGRAM * CCSD (Closed-shell coupled cluster) Authors: C. Hampel, H.-J. Werner, 1991, M. Deegan, P.J. Knowles, 1992 + + + Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-12 + + CCSD(T) terms to be evaluated (factor= 1.000) + + + Number of core orbitals: 2 ( 2 ) + Number of closed-shell orbitals: 7 ( 7 ) + Number of external orbitals: 107 ( 107 ) + + Molecular orbitals read from record 2100.2 Type=RHF/CANONICAL (state 1.1) + + Number of N-1 electron functions: 7 + Number of N-2 electron functions: 28 + Number of singly external CSFs: 749 + Number of doubly external CSFs: 280875 + Total number of CSFs: 281625 + + Length of J-op integral file: 0.00 MB + Length of K-op integral file: 0.96 MB + Length of 3-ext integral record: 0.00 MB + + Memory could be reduced to 12.77 Mwords without degradation in triples + + Integral transformation finished. Total CPU: 0.60 sec, npass= 1 Memory used: 7.23 MW + + Reference energy: -115.08900990 + + MP2 singlet pair energy: -0.28110236 + MP2 triplet pair energy: -0.14731847 + MP2 correlation energy: -0.42842082 + MP2 total energy: -115.51743072 + + SCS-MP2 correlation energy: -0.42898765 (PS= 1.200000 PT= 0.333333) + SCS-MP2 total energy: -115.51799755 + + ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME + 1 1.11812233 -0.44569782 -115.53470772 -0.01727700 -0.00690859 0.12D-02 0.18D-02 1 1 1.24 + 2 1.12601690 -0.44688247 -115.53589237 -0.00118465 -0.00946096 0.16D-04 0.22D-03 2 2 1.93 + 3 1.12861672 -0.44695948 -115.53596938 -0.00007701 -0.00178815 0.76D-05 0.10D-04 3 3 2.62 + 4 1.12925951 -0.44696091 -115.53597081 -0.00000142 -0.00033414 0.35D-06 0.84D-06 4 4 3.32 + 5 1.12936559 -0.44696276 -115.53597266 -0.00000185 -0.00004014 0.11D-06 0.66D-07 5 5 4.02 + 6 1.12939077 -0.44696057 -115.53597048 0.00000218 -0.00000751 0.18D-07 0.51D-08 6 6 4.72 + 7 1.12939439 -0.44696048 -115.53597038 0.00000009 -0.00000027 0.26D-08 0.91D-09 6 2 5.41 + 8 1.12939574 -0.44696043 -115.53597033 0.00000005 0.00000002 0.43D-09 0.11D-09 6 1 6.10 + 9 1.12939649 -0.44696038 -115.53597028 0.00000005 -0.00000003 0.28D-10 0.17D-10 6 3 6.79 + 10 1.12939656 -0.44696039 -115.53597029 -0.00000002 0.00000007 0.25D-11 0.19D-11 6 4 7.47 + 11 1.12939643 -0.44696040 -115.53597030 -0.00000001 0.00000011 0.23D-12 0.12D-12 6 6 8.16 + 12 1.12939641 -0.44696040 -115.53597031 -0.00000000 0.00000001 0.27D-13 0.11D-13 6 5 8.87 + 13 1.12939641 -0.44696040 -115.53597031 -0.00000000 -0.00000000 0.56D-14 0.17D-14 6 2 9.56 + 14 1.12939641 -0.44696040 -115.53597031 0.00000000 -0.00000000 0.43D-15 0.14D-15 6 1 10.25 + 15 1.12939641 -0.44696040 -115.53597031 -0.00000000 -0.00000000 0.63D-16 0.28D-16 6 3 10.95 + 16 1.12939641 -0.44696040 -115.53597031 0.00000000 0.00000000 0.18D-16 0.34D-17 6 4 11.65 + 17 1.12939641 -0.44696040 -115.53597031 -0.00000000 0.00000000 0.12D-17 0.73D-18 6 5 12.34 + 18 1.12939641 -0.44696040 -115.53597031 -0.00000000 0.00000000 0.94D-19 0.46D-19 6 6 13.03 + 19 1.12939641 -0.44696040 -115.53597031 0.00000000 -0.00000000 0.19D-19 0.10D-19 6 2 13.73 + 20 1.12939641 -0.44696040 -115.53597031 0.00000000 -0.00000000 0.13D-20 0.75D-21 6 1 14.42 + + Norm of t1 vector: 0.04475739 S-energy: -0.00000000 T1 diagnostic: 0.00845835 + D1 diagnostic: 0.01731625 + + + Total CPU time for triples: 7.27 sec + + + RESULTS + ======= + + Reference energy -115.089009900962 + CCSD singlet pair energy -0.313227726836 + CCSD triplet pair energy -0.133732677603 + CCSD correlation energy -0.446960404442 + + Triples (T) contribution -0.014807693546 + Total correlation energy -0.461768097988 + + CCSD total energy -115.535970305403 + CCSD[T] energy -115.551245663824 + CCSD-T energy -115.550511379925 + !CCSD(T) total energy -115.550777998949 + + Timing summary (sec): + + STEP CPU(USER) SYS CPU(TOT) WALL + Transformation 0.61 0.07 0.68 0.68 + CCSD iterations 13.81 0.74 14.55 14.60 + Triples 7.27 0.13 7.40 7.42 + + Program statistics: + + Available memory in ccsd: 999999704 + Min. memory needed in ccsd: 915605 + Max. memory used in ccsd: 1141922 + Max. memory used in cckext: 874802 (20 integral passes) + + + + ********************************************************************************************************************************** + DATASETS * FILE NREC LENGTH (MB) RECORD NAMES + 1 20 215.51 500 610 700 900 950 970 1000 129 960 1100 + VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S + 1400 1410 1200 1210 1080 1600 1650 1300 1700 1380 + T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP + + 2 3 0.63 700 1000 2100 + GEOM BASIS RHF + + PROGRAMS * TOTAL CCSD(T) RHF INT + CPU TIMES * 26.19 21.70 2.88 1.57 + REAL TIME * 28.16 SEC + DISK USED * 653.98 MB + GA USED * 0.00 MB (max) 0.00 MB (current) + ********************************************************************************************************************************** + + CCSD(T) RHF-SCF + -115.55077800 -115.08900990 + ********************************************************************************************************************************** + Variable memory released diff --git a/examples/2_Methanol/molpro/CMA1/init_nosow/Disps/5/input.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/Disps/5/input.dat new file mode 100644 index 00000000..927f64d7 --- /dev/null +++ b/examples/2_Methanol/molpro/CMA1/init_nosow/Disps/5/input.dat @@ -0,0 +1,20 @@ +*** Optimization of min3 +memory,1000,m +gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 +geomtyp=xyz + + bohr + geometry = { + 6 + arbitrary comment + C -1.3749121173 -0.0274229629 -0.0000009122 + O 1.3010072180 0.1198935115 -0.0000007427 + H -2.0713649921 1.9088244394 -0.0000755586 + H -2.1129397239 -0.9787263522 1.6823956438 + H -2.1129288600 -0.9788638988 -1.6823248122 + H 1.9474143154 -1.5738368570 -0.0000020281 +} + +basis=cc-pvtz +{rhf;maxit,200} +{ccsd(t);maxit,200} diff --git a/examples/2_Methanol/molpro/CMA1/init_nosow/Disps/5/output.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/Disps/5/output.dat new file mode 100644 index 00000000..d997c0c0 --- /dev/null +++ b/examples/2_Methanol/molpro/CMA1/init_nosow/Disps/5/output.dat @@ -0,0 +1,379 @@ + + Primary working directories : /tmp/601556.5.gen4.q + Secondary working directories : /tmp/601556.5.gen4.q + Wavefunction directory : /home/vulcan/mel64643/wfu/ + Main file repository : /tmp/601556.5.gen4.q/ + + ARCHNAME : Linux/x86_64 + FC : /opt/intel/compilers_and_libraries_2016.1.150/linux/bin/intel64/ifort + FCVERSION : 16.0.1 + BLASLIB : -mkl + id : ccgc + + Nodes nprocs + n065 1 + ga_uses_ma=false, calling ma_init with nominal heap. + GA-space will be limited to 8.0 MW (determined by -G option) + + Using customized tuning parameters: mindgm=10; mindgv=16; mindgc=4; mindgr=1; noblas=0; mincuda=1000; minvec=7 + default implementation of scratch files=df + + ***,Optimization of min3 + memory,1000,m + gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 + geomtyp=xyz + + bohr + geometry = { + 6 + arbitrary comment + C -1.3749121173 -0.0274229629 -0.0000009122 + O 1.3010072180 0.1198935115 -0.0000007427 + H -2.0713649921 1.9088244394 -0.0000755586 + H -2.1129397239 -0.9787263522 1.6823956438 + H -2.1129288600 -0.9788638988 -1.6823248122 + H 1.9474143154 -1.5738368570 -0.0000020281 + } + + basis=cc-pvtz + {rhf;maxit,200} + {ccsd(t);maxit,200} + + Variables initialized (661), CPU time= 0.00 sec + Commands initialized (458), CPU time= 0.00 sec, 486 directives. + Default parameters read. Elapsed time= 0.05 sec + + Checking input... + Passed +1 + + + *** PROGRAM SYSTEM MOLPRO *** + Copyright, University College Cardiff Consultants Limited, 2008 + + Version 2010.1 linked May 16 2016 07:17:05 + + + ********************************************************************************************************************************** + LABEL * Optimization of min3 + Linux-4.4.3/n065(x86_64) 64 bit mpp version DATE: 06-Nov-21 TIME: 15:41:16 + ********************************************************************************************************************************** + + SHA1: 9e8077add272b0f3cad6f7df79ec5211205f459d + ********************************************************************************************************************************** + + THRESHOLDS: + + ZERO = 1.00D-12 ONEINT = 1.00D-16 TWOINT = 1.00D-16 PREFAC = 1.00D-14 LOCALI = 1.00D-09 EORDER = 1.00D-04 + ENERGY = 1.00D-12 ETEST = 0.00D+00 EDENS = 0.00D+00 THRDEDEF= 1.00D-06 GRADIENT= 1.00D-02 STEP = 1.00D-03 + ORBITAL = 1.00D-10 CIVEC = 1.00D-05 COEFF = 1.00D-04 PRINTCI = 5.00D-02 PUNCHCI = 9.90D+01 OPTGRAD = 1.00D-06 + OPTENERG= 1.00D-06 OPTSTEP = 3.00D-04 THRGRAD = 1.00D-10 COMPRESS= 1.00D-13 VARMIN = 1.00D-07 VARMAX = 1.00D-03 + THRDOUB = 0.00D+00 THRDIV = 1.00D-05 THRRED = 1.00D-07 THRPSP = 1.00D+00 THRDC = 1.00D-10 THRCS = 1.00D-10 + THRNRM = 1.00D-08 THREQ = 0.00D+00 THRDE = 1.00D+00 THRREF = 1.00D-05 SPARFAC = 1.00D+00 THRDLP = 1.00D-07 + THRDIA = 1.00D-10 THRDLS = 1.00D-07 THRGPS = 0.00D+00 THRKEX = 0.00D+00 THRDIS = 2.00D-01 THRVAR = 1.00D-10 + THRLOC = 1.00D-06 THRGAP = 1.00D-06 THRLOCT = -1.00D+00 THRGAPT = -1.00D+00 THRORB = 1.00D-06 THRMLTP = 0.00D+00 + THRCPQCI= 1.00D-10 KEXTA = 0.00D+00 THRCOARS= 0.00D+00 SYMTOL = 1.00D-06 GRADTOL = 1.00D-06 THROVL = 1.00D-08 + THRORTH = 1.00D-08 GRID = 1.00D-06 GRIDMAX = 1.00D-03 DTMAX = 0.00D+00 + + SETTING GEOMTYP = XYZ + ZUNIT=BOHR + + + Variable memory set to 1000000000 words, buffer space 230000 words + + SETTING BASIS = CC-PVTZ + + + Recomputing integrals since basis changed + + + Using spherical harmonics + + Library entry C S cc-pVTZ selected for orbital group 1 + Library entry C P cc-pVTZ selected for orbital group 1 + Library entry C D cc-pVTZ selected for orbital group 1 + Library entry C F cc-pVTZ selected for orbital group 1 + Library entry O S cc-pVTZ selected for orbital group 2 + Library entry O P cc-pVTZ selected for orbital group 2 + Library entry O D cc-pVTZ selected for orbital group 2 + Library entry O F cc-pVTZ selected for orbital group 2 + Library entry H S cc-pVTZ selected for orbital group 3 + Library entry H P cc-pVTZ selected for orbital group 3 + Library entry H D cc-pVTZ selected for orbital group 3 + +1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 + + Geometry written to block 1 of record 700 + + + Point group C1 + + + + ATOMIC COORDINATES + + NR ATOM CHARGE X Y Z + + 1 C 6.00 -1.374912117 -0.027422963 -0.000000912 + 2 O 8.00 1.301007218 0.119893511 -0.000000743 + 3 H 1.00 -2.071364992 1.908824439 -0.000075559 + 4 H 1.00 -2.112939724 -0.978726352 1.682395644 + 5 H 1.00 -2.112928860 -0.978863899 -1.682324812 + 6 H 1.00 1.947414315 -1.573836857 -0.000002028 + + Bond lengths in Bohr (Angstrom) + + 1-2 2.679971349 1-3 2.057693032 1-4 2.068845344 1-5 2.068845637 2-6 1.812888495 + ( 1.418179759) ( 1.088884256) ( 1.094785805) ( 1.094785960) ( 0.959339274) + + Bond angles + + 1-2-6 107.73810033 2-1-3 106.63215282 2-1-4 112.42482136 2-1-5 112.42472591 + + 3-1-4 108.17815330 3-1-5 108.17847258 4-1-5 108.81716560 + + NUCLEAR CHARGE: 18 + NUMBER OF PRIMITIVE AOS: 162 + NUMBER OF SYMMETRY AOS: 148 + NUMBER OF CONTRACTIONS: 116 ( 116A ) + NUMBER OF CORE ORBITALS: 2 ( 2A ) + NUMBER OF VALENCE ORBITALS: 12 ( 12A ) + + + NUCLEAR REPULSION ENERGY 40.34622082 + + + Eigenvalues of metric + + 1 0.133E-02 0.180E-02 0.191E-02 0.234E-02 0.330E-02 0.459E-02 0.735E-02 0.100E-01 + + + Contracted 2-electron integrals neglected if value below 1.0D-16 + AO integral compression algorithm 1 Integral accuracy 1.0D-16 + + 196.346 MB (compressed) written to integral file ( 92.1%) + + Node minimum: 196.346 MB, node maximum: 196.346 MB + + + NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 23028291. BUFFER LENGTH: 32768 + NUMBER OF SEGMENTS: 2 SEGMENT LENGTH: 15997996 RECORD LENGTH: 524288 + + Memory used in sort: 16.56 MW + + SORT1 READ 26631627. AND WROTE 22813214. INTEGRALS IN 67 RECORDS. CPU TIME: 0.26 SEC, REAL TIME: 0.39 SEC + SORT2 READ 22813214. AND WROTE 23028291. INTEGRALS IN 749 RECORDS. CPU TIME: 0.23 SEC, REAL TIME: 0.32 SEC + + FILE SIZES: FILE 1: 175.8 MBYTE, FILE 4: 281.1 MBYTE, TOTAL: 456.9 MBYTE + + OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 + + + ********************************************************************************************************************************** + DATASETS * FILE NREC LENGTH (MB) RECORD NAMES + 1 19 175.99 500 610 700 900 950 970 1000 129 960 1100 + VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S + 1400 1410 1200 1210 1080 1600 1650 1300 1700 + T V H0 H01 AOSYM SMH MOLCAS ERIS OPER + + PROGRAMS * TOTAL INT + CPU TIMES * 1.61 1.57 + REAL TIME * 2.12 SEC + DISK USED * 653.87 MB + GA USED * 0.00 MB (max) 0.00 MB (current) + ********************************************************************************************************************************** + +1PROGRAM * RHF-SCF (CLOSED SHELL) Authors: W. Meyer, H.-J. Werner + + + NUMBER OF ELECTRONS: 9+ 9- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet + CONVERGENCE THRESHOLDS: 1.00E-10 (Density) 1.00E-13 (Energy) + MAX. NUMBER OF ITERATIONS: 200 + INTERPOLATION TYPE: DIIS + INTERPOLATION STEPS: 2 (START) 1 (STEP) + LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) + + + + Orbital guess generated from atomic densities. Full valence occupancy: 14 + + Molecular orbital dump at record 2100.2 + + ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS + 1 0.000D+00 0.000D+00 -115.05331816 164.514633 -0.47556 -0.90383 -0.00000 0 + 2 0.000D+00 0.474D-02 -115.08161541 162.060106 -0.29115 -0.50109 -0.00000 1 + 3 0.784D-02 0.254D-02 -115.08866275 163.231653 -0.38206 -0.59876 -0.00000 2 + 4 0.257D-02 0.497D-03 -115.08916895 163.075842 -0.37537 -0.59280 -0.00000 3 + 5 0.687D-03 0.979D-04 -115.08919973 163.082928 -0.37901 -0.58811 -0.00000 4 + 6 0.186D-03 0.185D-04 -115.08920108 163.081546 -0.37942 -0.58811 -0.00000 5 + 7 0.478D-04 0.393D-05 -115.08920114 163.080625 -0.37961 -0.58790 -0.00000 6 + 8 0.909D-05 0.119D-05 -115.08920114 163.081090 -0.37964 -0.58787 -0.00000 7 + 9 0.234D-05 0.323D-06 -115.08920114 163.080985 -0.37965 -0.58786 -0.00000 6 + 10 0.770D-06 0.600D-07 -115.08920114 163.080996 -0.37965 -0.58786 -0.00000 6 + 11 0.159D-06 0.152D-07 -115.08920114 163.081000 -0.37965 -0.58786 -0.00000 6 + 12 0.301D-07 0.639D-08 -115.08920114 163.080998 -0.37965 -0.58786 -0.00000 7 + 13 0.112D-07 0.172D-08 -115.08920114 163.080998 -0.37965 -0.58786 -0.00000 7 + 14 0.349D-08 0.351D-09 -115.08920114 163.080998 -0.37965 -0.58786 -0.00000 7 + 15 0.840D-09 0.900D-10 -115.08920114 163.080998 -0.37965 -0.58786 -0.00000 7 + 16 0.181D-09 0.223D-10 -115.08920114 163.080998 -0.37965 -0.58786 -0.00000 7 + 17 0.507D-10 0.732D-11 -115.08920114 163.080998 -0.37965 -0.58786 -0.00000 7 + 18 0.146D-10 0.156D-11 -115.08920114 163.080998 -0.37965 -0.58786 -0.00000 7 + 19 0.300D-11 0.657D-12 -115.08920114 163.080998 -0.37965 -0.58786 -0.00000 0 + + Final occupancy: 9 + + !RHF STATE 1.1 Energy -115.089201144530 + Nuclear energy 40.34622082 + One-electron energy -236.97592105 + Two-electron energy 81.54049909 + Virial quotient -1.00124830 + !RHF STATE 1.1 Dipole moment -0.37965277 -0.58785797 -0.00000192 + Dipole moment /Debye -0.96491788 -1.49408806 -0.00000487 + + Orbital energies: + + 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 + -20.552555 -11.269470 -1.354887 -0.923100 -0.688552 -0.617967 -0.590485 -0.501475 -0.448970 0.138518 + + 11.1 + 0.178586 + + + ********************************************************************************************************************************** + DATASETS * FILE NREC LENGTH (MB) RECORD NAMES + 1 19 175.99 500 610 700 900 950 970 1000 129 960 1100 + VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S + 1400 1410 1200 1210 1080 1600 1650 1300 1700 + T V H0 H01 AOSYM SMH MOLCAS ERIS OPER + + 2 3 0.63 700 1000 2100 + GEOM BASIS RHF + + PROGRAMS * TOTAL RHF INT + CPU TIMES * 4.81 3.20 1.57 + REAL TIME * 5.74 SEC + DISK USED * 653.87 MB + GA USED * 0.00 MB (max) 0.00 MB (current) + ********************************************************************************************************************************** + + +1PROGRAM * CCSD (Closed-shell coupled cluster) Authors: C. Hampel, H.-J. Werner, 1991, M. Deegan, P.J. Knowles, 1992 + + + Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-12 + + CCSD(T) terms to be evaluated (factor= 1.000) + + + Number of core orbitals: 2 ( 2 ) + Number of closed-shell orbitals: 7 ( 7 ) + Number of external orbitals: 107 ( 107 ) + + Molecular orbitals read from record 2100.2 Type=RHF/CANONICAL (state 1.1) + + Number of N-1 electron functions: 7 + Number of N-2 electron functions: 28 + Number of singly external CSFs: 749 + Number of doubly external CSFs: 280875 + Total number of CSFs: 281625 + + Length of J-op integral file: 0.00 MB + Length of K-op integral file: 0.96 MB + Length of 3-ext integral record: 0.00 MB + + Memory could be reduced to 12.77 Mwords without degradation in triples + + Integral transformation finished. Total CPU: 0.59 sec, npass= 1 Memory used: 7.23 MW + + Reference energy: -115.08920114 + + MP2 singlet pair energy: -0.28095893 + MP2 triplet pair energy: -0.14729024 + MP2 correlation energy: -0.42824917 + MP2 total energy: -115.51745031 + + SCS-MP2 correlation energy: -0.42879797 (PS= 1.200000 PT= 0.333333) + SCS-MP2 total energy: -115.51799912 + + ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME + 1 1.11794195 -0.44554138 -115.53474253 -0.01729221 -0.00695917 0.12D-02 0.18D-02 1 1 1.24 + 2 1.12581060 -0.44672685 -115.53592799 -0.00118547 -0.00943742 0.16D-04 0.22D-03 2 2 1.93 + 3 1.12839390 -0.44680302 -115.53600416 -0.00007617 -0.00177921 0.75D-05 0.10D-04 3 3 2.63 + 4 1.12903129 -0.44680445 -115.53600559 -0.00000143 -0.00033171 0.35D-06 0.84D-06 4 4 3.32 + 5 1.12913615 -0.44680626 -115.53600740 -0.00000181 -0.00003975 0.11D-06 0.65D-07 5 5 4.02 + 6 1.12916094 -0.44680411 -115.53600526 0.00000215 -0.00000741 0.18D-07 0.50D-08 6 6 4.72 + 7 1.12916450 -0.44680402 -115.53600516 0.00000009 -0.00000027 0.26D-08 0.89D-09 6 2 5.41 + 8 1.12916583 -0.44680397 -115.53600511 0.00000005 0.00000002 0.42D-09 0.11D-09 6 1 6.10 + 9 1.12916656 -0.44680392 -115.53600506 0.00000005 -0.00000003 0.28D-10 0.17D-10 6 3 6.80 + 10 1.12916664 -0.44680393 -115.53600508 -0.00000002 0.00000007 0.25D-11 0.19D-11 6 4 7.50 + 11 1.12916650 -0.44680394 -115.53600508 -0.00000001 0.00000011 0.23D-12 0.12D-12 6 6 8.20 + 12 1.12916649 -0.44680394 -115.53600509 -0.00000000 0.00000001 0.26D-13 0.10D-13 6 5 8.89 + 13 1.12916649 -0.44680394 -115.53600509 -0.00000000 -0.00000000 0.56D-14 0.17D-14 6 2 9.59 + 14 1.12916649 -0.44680394 -115.53600509 0.00000000 -0.00000000 0.43D-15 0.14D-15 6 1 10.28 + 15 1.12916649 -0.44680394 -115.53600509 -0.00000000 -0.00000000 0.62D-16 0.28D-16 6 3 10.98 + 16 1.12916649 -0.44680394 -115.53600509 0.00000000 0.00000000 0.18D-16 0.33D-17 6 4 11.68 + 17 1.12916649 -0.44680394 -115.53600509 -0.00000000 0.00000000 0.12D-17 0.71D-18 6 5 12.37 + 18 1.12916649 -0.44680394 -115.53600509 -0.00000000 0.00000000 0.92D-19 0.45D-19 6 6 13.05 + 19 1.12916649 -0.44680394 -115.53600509 0.00000000 -0.00000000 0.19D-19 0.97D-20 6 2 13.75 + 20 1.12916649 -0.44680394 -115.53600509 0.00000000 -0.00000000 0.13D-20 0.73D-21 6 1 14.45 + + Norm of t1 vector: 0.04461477 S-energy: -0.00000000 T1 diagnostic: 0.00843140 + D1 diagnostic: 0.01713783 + + + Total CPU time for triples: 7.30 sec + + + RESULTS + ======= + + Reference energy -115.089201144529 + CCSD singlet pair energy -0.313047885829 + CCSD triplet pair energy -0.133756057262 + CCSD correlation energy -0.446803943091 + + Triples (T) contribution -0.014772840705 + Total correlation energy -0.461576783796 + + CCSD total energy -115.536005087621 + CCSD[T] energy -115.551242635915 + CCSD-T energy -115.550513224867 + !CCSD(T) total energy -115.550777928325 + + Timing summary (sec): + + STEP CPU(USER) SYS CPU(TOT) WALL + Transformation 0.61 0.07 0.68 0.68 + CCSD iterations 13.84 0.68 14.52 14.57 + Triples 7.30 0.15 7.45 7.45 + + Program statistics: + + Available memory in ccsd: 999999704 + Min. memory needed in ccsd: 915605 + Max. memory used in ccsd: 1141922 + Max. memory used in cckext: 874802 (20 integral passes) + + + + ********************************************************************************************************************************** + DATASETS * FILE NREC LENGTH (MB) RECORD NAMES + 1 20 215.39 500 610 700 900 950 970 1000 129 960 1100 + VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S + 1400 1410 1200 1210 1080 1600 1650 1300 1700 1380 + T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP + + 2 3 0.63 700 1000 2100 + GEOM BASIS RHF + + PROGRAMS * TOTAL CCSD(T) RHF INT + CPU TIMES * 26.58 21.77 3.20 1.57 + REAL TIME * 28.47 SEC + DISK USED * 653.87 MB + GA USED * 0.00 MB (max) 0.00 MB (current) + ********************************************************************************************************************************** + + CCSD(T) RHF-SCF + -115.55077793 -115.08920114 + ********************************************************************************************************************************** + Variable memory released diff --git a/examples/2_Methanol/molpro/CMA1/init_nosow/Disps/6/input.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/Disps/6/input.dat new file mode 100644 index 00000000..30cc756b --- /dev/null +++ b/examples/2_Methanol/molpro/CMA1/init_nosow/Disps/6/input.dat @@ -0,0 +1,20 @@ +*** Optimization of min3 +memory,1000,m +gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 +geomtyp=xyz + + bohr + geometry = { + 6 + arbitrary comment + C -1.3711941416 -0.0208687741 0.0000033350 + O 1.3035810133 0.1210299015 0.0000012645 + H -2.0827901594 1.9097930091 -0.0000831000 + H -2.1019130979 -0.9799461155 1.6812152385 + H -2.1019146234 -0.9800733068 -1.6811462865 + H 1.9305068490 -1.5800668340 0.0000011385 +} + +basis=cc-pvtz +{rhf;maxit,200} +{ccsd(t);maxit,200} diff --git a/examples/2_Methanol/molpro/CMA1/init_nosow/Disps/6/output.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/Disps/6/output.dat new file mode 100644 index 00000000..d3d1399e --- /dev/null +++ b/examples/2_Methanol/molpro/CMA1/init_nosow/Disps/6/output.dat @@ -0,0 +1,380 @@ + + Primary working directories : /tmp/601556.6.gen4.q + Secondary working directories : /tmp/601556.6.gen4.q + Wavefunction directory : /home/vulcan/mel64643/wfu/ + Main file repository : /tmp/601556.6.gen4.q/ + + ARCHNAME : Linux/x86_64 + FC : /opt/intel/compilers_and_libraries_2016.1.150/linux/bin/intel64/ifort + FCVERSION : 16.0.1 + BLASLIB : -mkl + id : ccgc + + Nodes nprocs + n046 1 + ga_uses_ma=false, calling ma_init with nominal heap. + GA-space will be limited to 8.0 MW (determined by -G option) + + Using customized tuning parameters: mindgm=10; mindgv=16; mindgc=4; mindgr=1; noblas=0; mincuda=1000; minvec=7 + default implementation of scratch files=df + + ***,Optimization of min3 + memory,1000,m + gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 + geomtyp=xyz + + bohr + geometry = { + 6 + arbitrary comment + C -1.3711941416 -0.0208687741 0.0000033350 + O 1.3035810133 0.1210299015 0.0000012645 + H -2.0827901594 1.9097930091 -0.0000831000 + H -2.1019130979 -0.9799461155 1.6812152385 + H -2.1019146234 -0.9800733068 -1.6811462865 + H 1.9305068490 -1.5800668340 0.0000011385 + } + + basis=cc-pvtz + {rhf;maxit,200} + {ccsd(t);maxit,200} + + Variables initialized (661), CPU time= 0.00 sec + Commands initialized (458), CPU time= 0.01 sec, 486 directives. + Default parameters read. Elapsed time= 0.06 sec + + Checking input... + Passed +1 + + + *** PROGRAM SYSTEM MOLPRO *** + Copyright, University College Cardiff Consultants Limited, 2008 + + Version 2010.1 linked May 16 2016 07:17:05 + + + ********************************************************************************************************************************** + LABEL * Optimization of min3 + Linux-4.4.3/n046(x86_64) 64 bit mpp version DATE: 06-Nov-21 TIME: 15:41:16 + ********************************************************************************************************************************** + + SHA1: 9e8077add272b0f3cad6f7df79ec5211205f459d + ********************************************************************************************************************************** + + THRESHOLDS: + + ZERO = 1.00D-12 ONEINT = 1.00D-16 TWOINT = 1.00D-16 PREFAC = 1.00D-14 LOCALI = 1.00D-09 EORDER = 1.00D-04 + ENERGY = 1.00D-12 ETEST = 0.00D+00 EDENS = 0.00D+00 THRDEDEF= 1.00D-06 GRADIENT= 1.00D-02 STEP = 1.00D-03 + ORBITAL = 1.00D-10 CIVEC = 1.00D-05 COEFF = 1.00D-04 PRINTCI = 5.00D-02 PUNCHCI = 9.90D+01 OPTGRAD = 1.00D-06 + OPTENERG= 1.00D-06 OPTSTEP = 3.00D-04 THRGRAD = 1.00D-10 COMPRESS= 1.00D-13 VARMIN = 1.00D-07 VARMAX = 1.00D-03 + THRDOUB = 0.00D+00 THRDIV = 1.00D-05 THRRED = 1.00D-07 THRPSP = 1.00D+00 THRDC = 1.00D-10 THRCS = 1.00D-10 + THRNRM = 1.00D-08 THREQ = 0.00D+00 THRDE = 1.00D+00 THRREF = 1.00D-05 SPARFAC = 1.00D+00 THRDLP = 1.00D-07 + THRDIA = 1.00D-10 THRDLS = 1.00D-07 THRGPS = 0.00D+00 THRKEX = 0.00D+00 THRDIS = 2.00D-01 THRVAR = 1.00D-10 + THRLOC = 1.00D-06 THRGAP = 1.00D-06 THRLOCT = -1.00D+00 THRGAPT = -1.00D+00 THRORB = 1.00D-06 THRMLTP = 0.00D+00 + THRCPQCI= 1.00D-10 KEXTA = 0.00D+00 THRCOARS= 0.00D+00 SYMTOL = 1.00D-06 GRADTOL = 1.00D-06 THROVL = 1.00D-08 + THRORTH = 1.00D-08 GRID = 1.00D-06 GRIDMAX = 1.00D-03 DTMAX = 0.00D+00 + + SETTING GEOMTYP = XYZ + ZUNIT=BOHR + + + Variable memory set to 1000000000 words, buffer space 230000 words + + SETTING BASIS = CC-PVTZ + + + Recomputing integrals since basis changed + + + Using spherical harmonics + + Library entry C S cc-pVTZ selected for orbital group 1 + Library entry C P cc-pVTZ selected for orbital group 1 + Library entry C D cc-pVTZ selected for orbital group 1 + Library entry C F cc-pVTZ selected for orbital group 1 + Library entry O S cc-pVTZ selected for orbital group 2 + Library entry O P cc-pVTZ selected for orbital group 2 + Library entry O D cc-pVTZ selected for orbital group 2 + Library entry O F cc-pVTZ selected for orbital group 2 + Library entry H S cc-pVTZ selected for orbital group 3 + Library entry H P cc-pVTZ selected for orbital group 3 + Library entry H D cc-pVTZ selected for orbital group 3 + +1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 + + Geometry written to block 1 of record 700 + + + Point group C1 + + + + ATOMIC COORDINATES + + NR ATOM CHARGE X Y Z + + 1 C 6.00 -1.371194142 -0.020868774 0.000003335 + 2 O 8.00 1.303581013 0.121029901 0.000001264 + 3 H 1.00 -2.082790159 1.909793009 -0.000083100 + 4 H 1.00 -2.101913098 -0.979946115 1.681215239 + 5 H 1.00 -2.101914623 -0.980073307 -1.681146286 + 6 H 1.00 1.930506849 -1.580066834 0.000001138 + + Bond lengths in Bohr (Angstrom) + + 1-2 2.678536422 1-3 2.057625773 1-4 2.068877233 1-5 2.068886127 2-6 1.812944044 + ( 1.417420428) ( 1.088848664) ( 1.094802680) ( 1.094807387) ( 0.959368669) + + Bond angles + + 1-2-6 107.19423386 2-1-3 107.19595272 2-1-4 112.16399815 2-1-5 112.16406713 + + 3-1-4 108.23146461 3-1-5 108.23072953 4-1-5 108.70219752 + + NUCLEAR CHARGE: 18 + NUMBER OF PRIMITIVE AOS: 162 + NUMBER OF SYMMETRY AOS: 148 + NUMBER OF CONTRACTIONS: 116 ( 116A ) + NUMBER OF CORE ORBITALS: 2 ( 2A ) + NUMBER OF VALENCE ORBITALS: 12 ( 12A ) + + + NUCLEAR REPULSION ENERGY 40.36474778 + + + Eigenvalues of metric + + 1 0.133E-02 0.180E-02 0.191E-02 0.234E-02 0.329E-02 0.459E-02 0.734E-02 0.100E-01 + + + Contracted 2-electron integrals neglected if value below 1.0D-16 + AO integral compression algorithm 1 Integral accuracy 1.0D-16 + + 196.608 MB (compressed) written to integral file ( 92.2%) + + Node minimum: 196.608 MB, node maximum: 196.608 MB + + + NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 23028291. BUFFER LENGTH: 32768 + NUMBER OF SEGMENTS: 2 SEGMENT LENGTH: 15997996 RECORD LENGTH: 524288 + + Memory used in sort: 16.56 MW + + SORT1 READ 26631627. AND WROTE 22813236. INTEGRALS IN 67 RECORDS. CPU TIME: 0.22 SEC, REAL TIME: 0.36 SEC + SORT2 READ 22813236. AND WROTE 23028291. INTEGRALS IN 750 RECORDS. CPU TIME: 0.21 SEC, REAL TIME: 0.31 SEC + + FILE SIZES: FILE 1: 176.1 MBYTE, FILE 4: 281.1 MBYTE, TOTAL: 457.1 MBYTE + + OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 + + + ********************************************************************************************************************************** + DATASETS * FILE NREC LENGTH (MB) RECORD NAMES + 1 19 176.22 500 610 700 900 950 970 1000 129 960 1100 + VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S + 1400 1410 1200 1210 1080 1600 1650 1300 1700 + T V H0 H01 AOSYM SMH MOLCAS ERIS OPER + + PROGRAMS * TOTAL INT + CPU TIMES * 1.57 1.53 + REAL TIME * 2.09 SEC + DISK USED * 654.36 MB + GA USED * 0.00 MB (max) 0.00 MB (current) + ********************************************************************************************************************************** + +1PROGRAM * RHF-SCF (CLOSED SHELL) Authors: W. Meyer, H.-J. Werner + + + NUMBER OF ELECTRONS: 9+ 9- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet + CONVERGENCE THRESHOLDS: 1.00E-10 (Density) 1.00E-13 (Energy) + MAX. NUMBER OF ITERATIONS: 200 + INTERPOLATION TYPE: DIIS + INTERPOLATION STEPS: 2 (START) 1 (STEP) + LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) + + + + Orbital guess generated from atomic densities. Full valence occupancy: 14 + + Molecular orbital dump at record 2100.2 + + ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS + 1 0.000D+00 0.000D+00 -115.05325489 164.544561 -0.48357 -0.90522 -0.00000 0 + 2 0.000D+00 0.474D-02 -115.08160635 162.092212 -0.29622 -0.50152 -0.00000 1 + 3 0.784D-02 0.254D-02 -115.08865938 163.262346 -0.38762 -0.59905 -0.00000 2 + 4 0.257D-02 0.497D-03 -115.08916633 163.106612 -0.38079 -0.59297 -0.00000 3 + 5 0.687D-03 0.982D-04 -115.08919727 163.113778 -0.38442 -0.58821 -0.00000 4 + 6 0.186D-03 0.186D-04 -115.08919863 163.112373 -0.38483 -0.58820 -0.00000 5 + 7 0.479D-04 0.395D-05 -115.08919869 163.111457 -0.38502 -0.58799 -0.00000 6 + 8 0.913D-05 0.120D-05 -115.08919869 163.111923 -0.38505 -0.58797 -0.00000 7 + 9 0.234D-05 0.324D-06 -115.08919869 163.111818 -0.38506 -0.58796 -0.00000 6 + 10 0.770D-06 0.599D-07 -115.08919869 163.111829 -0.38506 -0.58795 -0.00000 6 + 11 0.159D-06 0.151D-07 -115.08919869 163.111832 -0.38506 -0.58795 -0.00000 6 + 12 0.300D-07 0.639D-08 -115.08919869 163.111830 -0.38506 -0.58795 -0.00000 7 + 13 0.112D-07 0.172D-08 -115.08919869 163.111831 -0.38506 -0.58795 -0.00000 7 + 14 0.350D-08 0.353D-09 -115.08919869 163.111831 -0.38506 -0.58795 -0.00000 7 + 15 0.851D-09 0.906D-10 -115.08919869 163.111831 -0.38506 -0.58795 -0.00000 7 + 16 0.184D-09 0.226D-10 -115.08919869 163.111831 -0.38506 -0.58795 -0.00000 7 + 17 0.518D-10 0.738D-11 -115.08919869 163.111831 -0.38506 -0.58795 -0.00000 7 + 18 0.147D-10 0.157D-11 -115.08919869 163.111831 -0.38506 -0.58795 -0.00000 7 + 19 0.302D-11 0.500D-12 -115.08919869 163.111831 -0.38506 -0.58795 -0.00000 7 + 20 0.119D-11 0.168D-12 -115.08919869 163.111831 -0.38506 -0.58795 -0.00000 0 + + Final occupancy: 9 + + !RHF STATE 1.1 Energy -115.089198694400 + Nuclear energy 40.36474778 + One-electron energy -237.00986188 + Two-electron energy 81.55591541 + Virial quotient -1.00122497 + !RHF STATE 1.1 Dipole moment -0.38506297 -0.58795447 -0.00000049 + Dipole moment /Debye -0.97866835 -1.49433331 -0.00000124 + + Orbital energies: + + 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 + -20.552673 -11.269443 -1.355513 -0.922832 -0.688571 -0.618205 -0.591136 -0.501923 -0.448719 0.138296 + + 11.1 + 0.178717 + + + ********************************************************************************************************************************** + DATASETS * FILE NREC LENGTH (MB) RECORD NAMES + 1 19 176.22 500 610 700 900 950 970 1000 129 960 1100 + VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S + 1400 1410 1200 1210 1080 1600 1650 1300 1700 + T V H0 H01 AOSYM SMH MOLCAS ERIS OPER + + 2 3 0.63 700 1000 2100 + GEOM BASIS RHF + + PROGRAMS * TOTAL RHF INT + CPU TIMES * 5.03 3.46 1.53 + REAL TIME * 5.96 SEC + DISK USED * 654.36 MB + GA USED * 0.00 MB (max) 0.00 MB (current) + ********************************************************************************************************************************** + + +1PROGRAM * CCSD (Closed-shell coupled cluster) Authors: C. Hampel, H.-J. Werner, 1991, M. Deegan, P.J. Knowles, 1992 + + + Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-12 + + CCSD(T) terms to be evaluated (factor= 1.000) + + + Number of core orbitals: 2 ( 2 ) + Number of closed-shell orbitals: 7 ( 7 ) + Number of external orbitals: 107 ( 107 ) + + Molecular orbitals read from record 2100.2 Type=RHF/CANONICAL (state 1.1) + + Number of N-1 electron functions: 7 + Number of N-2 electron functions: 28 + Number of singly external CSFs: 749 + Number of doubly external CSFs: 280875 + Total number of CSFs: 281625 + + Length of J-op integral file: 0.00 MB + Length of K-op integral file: 0.96 MB + Length of 3-ext integral record: 0.00 MB + + Memory could be reduced to 12.77 Mwords without degradation in triples + + Integral transformation finished. Total CPU: 0.59 sec, npass= 1 Memory used: 7.23 MW + + Reference energy: -115.08919869 + + MP2 singlet pair energy: -0.28095324 + MP2 triplet pair energy: -0.14729266 + MP2 correlation energy: -0.42824590 + MP2 total energy: -115.51744459 + + SCS-MP2 correlation energy: -0.42879265 (PS= 1.200000 PT= 0.333333) + SCS-MP2 total energy: -115.51799135 + + ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME + 1 1.11791911 -0.44554203 -115.53474073 -0.01729613 -0.00696703 0.12D-02 0.18D-02 1 1 1.24 + 2 1.12578325 -0.44672763 -115.53592632 -0.00118559 -0.00943504 0.16D-04 0.21D-03 2 2 1.92 + 3 1.12836356 -0.44680354 -115.53600223 -0.00007591 -0.00177806 0.74D-05 0.10D-04 3 3 2.62 + 4 1.12899978 -0.44680500 -115.53600370 -0.00000147 -0.00033138 0.34D-06 0.83D-06 4 4 3.31 + 5 1.12910409 -0.44680681 -115.53600551 -0.00000181 -0.00003963 0.11D-06 0.65D-07 5 5 4.01 + 6 1.12912863 -0.44680468 -115.53600338 0.00000213 -0.00000737 0.17D-07 0.49D-08 6 6 4.70 + 7 1.12913211 -0.44680459 -115.53600329 0.00000009 -0.00000027 0.26D-08 0.87D-09 6 2 5.40 + 8 1.12913342 -0.44680454 -115.53600324 0.00000005 0.00000001 0.42D-09 0.10D-09 6 1 6.10 + 9 1.12913413 -0.44680449 -115.53600319 0.00000005 -0.00000003 0.28D-10 0.17D-10 6 3 6.79 + 10 1.12913421 -0.44680451 -115.53600320 -0.00000002 0.00000006 0.25D-11 0.18D-11 6 4 7.47 + 11 1.12913408 -0.44680452 -115.53600321 -0.00000001 0.00000011 0.22D-12 0.12D-12 6 6 8.16 + 12 1.12913406 -0.44680452 -115.53600321 -0.00000000 0.00000001 0.26D-13 0.10D-13 6 5 8.86 + 13 1.12913406 -0.44680452 -115.53600321 -0.00000000 -0.00000000 0.54D-14 0.16D-14 6 2 9.54 + 14 1.12913406 -0.44680452 -115.53600321 0.00000000 -0.00000000 0.42D-15 0.13D-15 6 1 10.24 + 15 1.12913406 -0.44680452 -115.53600321 -0.00000000 -0.00000000 0.60D-16 0.27D-16 6 3 10.94 + 16 1.12913406 -0.44680452 -115.53600321 0.00000000 0.00000000 0.17D-16 0.32D-17 6 4 11.64 + 17 1.12913406 -0.44680452 -115.53600321 -0.00000000 0.00000000 0.12D-17 0.69D-18 6 5 12.33 + 18 1.12913406 -0.44680452 -115.53600321 -0.00000000 0.00000000 0.88D-19 0.43D-19 6 6 13.01 + 19 1.12913406 -0.44680452 -115.53600321 0.00000000 -0.00000000 0.18D-19 0.93D-20 6 2 13.70 + 20 1.12913406 -0.44680452 -115.53600321 0.00000000 -0.00000000 0.12D-20 0.69D-21 6 1 14.37 + + Norm of t1 vector: 0.04457931 S-energy: -0.00000000 T1 diagnostic: 0.00842470 + D1 diagnostic: 0.01710003 + + + Total CPU time for triples: 7.20 sec + + + RESULTS + ======= + + Reference energy -115.089198694401 + CCSD singlet pair energy -0.313038576043 + CCSD triplet pair energy -0.133765942434 + CCSD correlation energy -0.446804518477 + + Triples (T) contribution -0.014769975968 + Total correlation energy -0.461574494445 + + CCSD total energy -115.536003212878 + CCSD[T] energy -115.551237436558 + CCSD-T energy -115.550508726088 + !CCSD(T) total energy -115.550773188846 + + Timing summary (sec): + + STEP CPU(USER) SYS CPU(TOT) WALL + Transformation 0.60 0.07 0.67 0.68 + CCSD iterations 13.77 0.74 14.51 14.55 + Triples 7.20 0.13 7.33 7.33 + + Program statistics: + + Available memory in ccsd: 999999704 + Min. memory needed in ccsd: 915605 + Max. memory used in ccsd: 1141922 + Max. memory used in cckext: 874802 (20 integral passes) + + + + ********************************************************************************************************************************** + DATASETS * FILE NREC LENGTH (MB) RECORD NAMES + 1 20 215.62 500 610 700 900 950 970 1000 129 960 1100 + VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S + 1400 1410 1200 1210 1080 1600 1650 1300 1700 1380 + T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP + + 2 3 0.63 700 1000 2100 + GEOM BASIS RHF + + PROGRAMS * TOTAL CCSD(T) RHF INT + CPU TIMES * 26.61 21.58 3.46 1.53 + REAL TIME * 28.55 SEC + DISK USED * 654.36 MB + GA USED * 0.00 MB (max) 0.00 MB (current) + ********************************************************************************************************************************** + + CCSD(T) RHF-SCF + -115.55077319 -115.08919869 + ********************************************************************************************************************************** + Variable memory released diff --git a/examples/2_Methanol/molpro/CMA1/init_nosow/Disps/7/input.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/Disps/7/input.dat new file mode 100644 index 00000000..cb3aa7c9 --- /dev/null +++ b/examples/2_Methanol/molpro/CMA1/init_nosow/Disps/7/input.dat @@ -0,0 +1,20 @@ +*** Optimization of min3 +memory,1000,m +gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 +geomtyp=xyz + + bohr + geometry = { + 6 + arbitrary comment + C -1.3789553444 -0.0276814922 -0.0000026465 + O 1.3084463419 0.1203635987 -0.0000006638 + H -2.0729374551 1.9093994087 -0.0000766891 + H -2.1160504134 -0.9785920652 1.6827248783 + H -2.1160348777 -0.9787273908 -1.6826495521 + H 1.9518075888 -1.5748941792 -0.0000037368 +} + +basis=cc-pvtz +{rhf;maxit,200} +{ccsd(t);maxit,200} diff --git a/examples/2_Methanol/molpro/CMA1/init_nosow/Disps/7/output.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/Disps/7/output.dat new file mode 100644 index 00000000..8ba82071 --- /dev/null +++ b/examples/2_Methanol/molpro/CMA1/init_nosow/Disps/7/output.dat @@ -0,0 +1,380 @@ + + Primary working directories : /tmp/601556.7.gen4.q + Secondary working directories : /tmp/601556.7.gen4.q + Wavefunction directory : /home/vulcan/mel64643/wfu/ + Main file repository : /tmp/601556.7.gen4.q/ + + ARCHNAME : Linux/x86_64 + FC : /opt/intel/compilers_and_libraries_2016.1.150/linux/bin/intel64/ifort + FCVERSION : 16.0.1 + BLASLIB : -mkl + id : ccgc + + Nodes nprocs + n059 1 + ga_uses_ma=false, calling ma_init with nominal heap. + GA-space will be limited to 8.0 MW (determined by -G option) + + Using customized tuning parameters: mindgm=10; mindgv=16; mindgc=4; mindgr=1; noblas=0; mincuda=1000; minvec=7 + default implementation of scratch files=df + + ***,Optimization of min3 + memory,1000,m + gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 + geomtyp=xyz + + bohr + geometry = { + 6 + arbitrary comment + C -1.3789553444 -0.0276814922 -0.0000026465 + O 1.3084463419 0.1203635987 -0.0000006638 + H -2.0729374551 1.9093994087 -0.0000766891 + H -2.1160504134 -0.9785920652 1.6827248783 + H -2.1160348777 -0.9787273908 -1.6826495521 + H 1.9518075888 -1.5748941792 -0.0000037368 + } + + basis=cc-pvtz + {rhf;maxit,200} + {ccsd(t);maxit,200} + + Variables initialized (661), CPU time= 0.00 sec + Commands initialized (458), CPU time= 0.01 sec, 486 directives. + Default parameters read. Elapsed time= 0.05 sec + + Checking input... + Passed +1 + + + *** PROGRAM SYSTEM MOLPRO *** + Copyright, University College Cardiff Consultants Limited, 2008 + + Version 2010.1 linked May 16 2016 07:17:05 + + + ********************************************************************************************************************************** + LABEL * Optimization of min3 + Linux-4.4.3/n059(x86_64) 64 bit mpp version DATE: 06-Nov-21 TIME: 15:41:16 + ********************************************************************************************************************************** + + SHA1: 9e8077add272b0f3cad6f7df79ec5211205f459d + ********************************************************************************************************************************** + + THRESHOLDS: + + ZERO = 1.00D-12 ONEINT = 1.00D-16 TWOINT = 1.00D-16 PREFAC = 1.00D-14 LOCALI = 1.00D-09 EORDER = 1.00D-04 + ENERGY = 1.00D-12 ETEST = 0.00D+00 EDENS = 0.00D+00 THRDEDEF= 1.00D-06 GRADIENT= 1.00D-02 STEP = 1.00D-03 + ORBITAL = 1.00D-10 CIVEC = 1.00D-05 COEFF = 1.00D-04 PRINTCI = 5.00D-02 PUNCHCI = 9.90D+01 OPTGRAD = 1.00D-06 + OPTENERG= 1.00D-06 OPTSTEP = 3.00D-04 THRGRAD = 1.00D-10 COMPRESS= 1.00D-13 VARMIN = 1.00D-07 VARMAX = 1.00D-03 + THRDOUB = 0.00D+00 THRDIV = 1.00D-05 THRRED = 1.00D-07 THRPSP = 1.00D+00 THRDC = 1.00D-10 THRCS = 1.00D-10 + THRNRM = 1.00D-08 THREQ = 0.00D+00 THRDE = 1.00D+00 THRREF = 1.00D-05 SPARFAC = 1.00D+00 THRDLP = 1.00D-07 + THRDIA = 1.00D-10 THRDLS = 1.00D-07 THRGPS = 0.00D+00 THRKEX = 0.00D+00 THRDIS = 2.00D-01 THRVAR = 1.00D-10 + THRLOC = 1.00D-06 THRGAP = 1.00D-06 THRLOCT = -1.00D+00 THRGAPT = -1.00D+00 THRORB = 1.00D-06 THRMLTP = 0.00D+00 + THRCPQCI= 1.00D-10 KEXTA = 0.00D+00 THRCOARS= 0.00D+00 SYMTOL = 1.00D-06 GRADTOL = 1.00D-06 THROVL = 1.00D-08 + THRORTH = 1.00D-08 GRID = 1.00D-06 GRIDMAX = 1.00D-03 DTMAX = 0.00D+00 + + SETTING GEOMTYP = XYZ + ZUNIT=BOHR + + + Variable memory set to 1000000000 words, buffer space 230000 words + + SETTING BASIS = CC-PVTZ + + + Recomputing integrals since basis changed + + + Using spherical harmonics + + Library entry C S cc-pVTZ selected for orbital group 1 + Library entry C P cc-pVTZ selected for orbital group 1 + Library entry C D cc-pVTZ selected for orbital group 1 + Library entry C F cc-pVTZ selected for orbital group 1 + Library entry O S cc-pVTZ selected for orbital group 2 + Library entry O P cc-pVTZ selected for orbital group 2 + Library entry O D cc-pVTZ selected for orbital group 2 + Library entry O F cc-pVTZ selected for orbital group 2 + Library entry H S cc-pVTZ selected for orbital group 3 + Library entry H P cc-pVTZ selected for orbital group 3 + Library entry H D cc-pVTZ selected for orbital group 3 + +1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 + + Geometry written to block 1 of record 700 + + + Point group C1 + + + + ATOMIC COORDINATES + + NR ATOM CHARGE X Y Z + + 1 C 6.00 -1.378955344 -0.027681492 -0.000002646 + 2 O 8.00 1.308446342 0.120363599 -0.000000664 + 3 H 1.00 -2.072937455 1.909399409 -0.000076689 + 4 H 1.00 -2.116050413 -0.978592065 1.682724878 + 5 H 1.00 -2.116034878 -0.978727391 -1.682649552 + 6 H 1.00 1.951807589 -1.574894179 -0.000003737 + + Bond lengths in Bohr (Angstrom) + + 1-2 2.691476393 1-3 2.057642727 1-4 2.068601455 1-5 2.068592553 2-6 1.813232646 + ( 1.424267966) ( 1.088857635) ( 1.094656745) ( 1.094652034) ( 0.959521391) + + Bond angles + + 1-2-6 107.62892144 2-1-3 106.55750786 2-1-4 112.40000517 2-1-5 112.39993936 + + 3-1-4 108.21627929 3-1-5 108.21669682 4-1-5 108.86753723 + + NUCLEAR CHARGE: 18 + NUMBER OF PRIMITIVE AOS: 162 + NUMBER OF SYMMETRY AOS: 148 + NUMBER OF CONTRACTIONS: 116 ( 116A ) + NUMBER OF CORE ORBITALS: 2 ( 2A ) + NUMBER OF VALENCE ORBITALS: 12 ( 12A ) + + + NUCLEAR REPULSION ENERGY 40.25107348 + + + Eigenvalues of metric + + 1 0.134E-02 0.181E-02 0.191E-02 0.235E-02 0.330E-02 0.463E-02 0.741E-02 0.101E-01 + + + Contracted 2-electron integrals neglected if value below 1.0D-16 + AO integral compression algorithm 1 Integral accuracy 1.0D-16 + + 196.346 MB (compressed) written to integral file ( 92.2%) + + Node minimum: 196.346 MB, node maximum: 196.346 MB + + + NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 23028291. BUFFER LENGTH: 32768 + NUMBER OF SEGMENTS: 2 SEGMENT LENGTH: 15997996 RECORD LENGTH: 524288 + + Memory used in sort: 16.56 MW + + SORT1 READ 26631627. AND WROTE 22813201. INTEGRALS IN 67 RECORDS. CPU TIME: 0.26 SEC, REAL TIME: 0.39 SEC + SORT2 READ 22813201. AND WROTE 23028291. INTEGRALS IN 749 RECORDS. CPU TIME: 0.22 SEC, REAL TIME: 0.32 SEC + + FILE SIZES: FILE 1: 175.9 MBYTE, FILE 4: 281.1 MBYTE, TOTAL: 456.9 MBYTE + + OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 + + + ********************************************************************************************************************************** + DATASETS * FILE NREC LENGTH (MB) RECORD NAMES + 1 19 176.04 500 610 700 900 950 970 1000 129 960 1100 + VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S + 1400 1410 1200 1210 1080 1600 1650 1300 1700 + T V H0 H01 AOSYM SMH MOLCAS ERIS OPER + + PROGRAMS * TOTAL INT + CPU TIMES * 1.60 1.56 + REAL TIME * 2.11 SEC + DISK USED * 653.92 MB + GA USED * 0.00 MB (max) 0.00 MB (current) + ********************************************************************************************************************************** + +1PROGRAM * RHF-SCF (CLOSED SHELL) Authors: W. Meyer, H.-J. Werner + + + NUMBER OF ELECTRONS: 9+ 9- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet + CONVERGENCE THRESHOLDS: 1.00E-10 (Density) 1.00E-13 (Energy) + MAX. NUMBER OF ITERATIONS: 200 + INTERPOLATION TYPE: DIIS + INTERPOLATION STEPS: 2 (START) 1 (STEP) + LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) + + + + Orbital guess generated from atomic densities. Full valence occupancy: 14 + + Molecular orbital dump at record 2100.2 + + ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS + 1 0.000D+00 0.000D+00 -115.05306816 164.331495 -0.48846 -0.90474 -0.00000 0 + 2 0.000D+00 0.474D-02 -115.08134869 161.885254 -0.29999 -0.50121 -0.00000 1 + 3 0.784D-02 0.255D-02 -115.08846421 163.055496 -0.39211 -0.59922 -0.00000 2 + 4 0.258D-02 0.497D-03 -115.08897099 162.900403 -0.38514 -0.59333 -0.00000 3 + 5 0.686D-03 0.980D-04 -115.08900190 162.907448 -0.38875 -0.58864 -0.00000 4 + 6 0.186D-03 0.185D-04 -115.08900325 162.906012 -0.38914 -0.58864 -0.00000 5 + 7 0.478D-04 0.392D-05 -115.08900331 162.905106 -0.38933 -0.58843 -0.00000 6 + 8 0.908D-05 0.118D-05 -115.08900331 162.905566 -0.38936 -0.58841 -0.00000 7 + 9 0.231D-05 0.321D-06 -115.08900331 162.905461 -0.38937 -0.58840 -0.00000 6 + 10 0.764D-06 0.595D-07 -115.08900331 162.905472 -0.38937 -0.58839 -0.00000 6 + 11 0.158D-06 0.149D-07 -115.08900331 162.905476 -0.38937 -0.58839 -0.00000 6 + 12 0.297D-07 0.624D-08 -115.08900331 162.905474 -0.38937 -0.58839 -0.00000 7 + 13 0.109D-07 0.170D-08 -115.08900331 162.905474 -0.38937 -0.58839 -0.00000 7 + 14 0.344D-08 0.352D-09 -115.08900331 162.905474 -0.38937 -0.58839 -0.00000 7 + 15 0.844D-09 0.902D-10 -115.08900331 162.905474 -0.38937 -0.58839 -0.00000 7 + 16 0.184D-09 0.224D-10 -115.08900331 162.905474 -0.38937 -0.58839 -0.00000 7 + 17 0.515D-10 0.725D-11 -115.08900331 162.905474 -0.38937 -0.58839 -0.00000 7 + 18 0.145D-10 0.157D-11 -115.08900331 162.905474 -0.38937 -0.58839 -0.00000 7 + 19 0.301D-11 0.499D-12 -115.08900331 162.905474 -0.38937 -0.58839 -0.00000 7 + 20 0.119D-11 0.160D-12 -115.08900331 162.905474 -0.38937 -0.58839 -0.00000 0 + + Final occupancy: 9 + + !RHF STATE 1.1 Energy -115.089003312453 + Nuclear energy 40.25107348 + One-electron energy -236.79281385 + Two-electron energy 81.45273706 + Virial quotient -1.00135024 + !RHF STATE 1.1 Dipole moment -0.38937467 -0.58839411 -0.00000450 + Dipole moment /Debye -0.98962689 -1.49545069 -0.00001143 + + Orbital energies: + + 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 + -20.552564 -11.270067 -1.352705 -0.923318 -0.687185 -0.617124 -0.588959 -0.502183 -0.449565 0.138520 + + 11.1 + 0.178502 + + + ********************************************************************************************************************************** + DATASETS * FILE NREC LENGTH (MB) RECORD NAMES + 1 19 176.04 500 610 700 900 950 970 1000 129 960 1100 + VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S + 1400 1410 1200 1210 1080 1600 1650 1300 1700 + T V H0 H01 AOSYM SMH MOLCAS ERIS OPER + + 2 3 0.63 700 1000 2100 + GEOM BASIS RHF + + PROGRAMS * TOTAL RHF INT + CPU TIMES * 4.96 3.36 1.56 + REAL TIME * 5.93 SEC + DISK USED * 653.92 MB + GA USED * 0.00 MB (max) 0.00 MB (current) + ********************************************************************************************************************************** + + +1PROGRAM * CCSD (Closed-shell coupled cluster) Authors: C. Hampel, H.-J. Werner, 1991, M. Deegan, P.J. Knowles, 1992 + + + Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-12 + + CCSD(T) terms to be evaluated (factor= 1.000) + + + Number of core orbitals: 2 ( 2 ) + Number of closed-shell orbitals: 7 ( 7 ) + Number of external orbitals: 107 ( 107 ) + + Molecular orbitals read from record 2100.2 Type=RHF/CANONICAL (state 1.1) + + Number of N-1 electron functions: 7 + Number of N-2 electron functions: 28 + Number of singly external CSFs: 749 + Number of doubly external CSFs: 280875 + Total number of CSFs: 281625 + + Length of J-op integral file: 0.00 MB + Length of K-op integral file: 0.96 MB + Length of 3-ext integral record: 0.00 MB + + Memory could be reduced to 12.77 Mwords without degradation in triples + + Integral transformation finished. Total CPU: 0.59 sec, npass= 1 Memory used: 7.23 MW + + Reference energy: -115.08900331 + + MP2 singlet pair energy: -0.28110788 + MP2 triplet pair energy: -0.14731568 + MP2 correlation energy: -0.42842356 + MP2 total energy: -115.51742687 + + SCS-MP2 correlation energy: -0.42899255 (PS= 1.200000 PT= 0.333333) + SCS-MP2 total energy: -115.51799586 + + ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME + 1 1.11814508 -0.44569681 -115.53470012 -0.01727325 -0.00690090 0.12D-02 0.18D-02 1 1 1.23 + 2 1.12604424 -0.44688135 -115.53588467 -0.00118455 -0.00946335 0.16D-04 0.22D-03 2 2 1.92 + 3 1.12864711 -0.44695863 -115.53596194 -0.00007728 -0.00178931 0.76D-05 0.10D-04 3 3 2.61 + 4 1.12929112 -0.44696002 -115.53596333 -0.00000139 -0.00033447 0.36D-06 0.85D-06 4 4 3.30 + 5 1.12939777 -0.44696187 -115.53596519 -0.00000186 -0.00004026 0.11D-06 0.66D-07 5 5 3.99 + 6 1.12942320 -0.44695967 -115.53596299 0.00000220 -0.00000755 0.18D-07 0.51D-08 6 6 4.67 + 7 1.12942690 -0.44695958 -115.53596289 0.00000010 -0.00000028 0.27D-08 0.92D-09 6 2 5.36 + 8 1.12942828 -0.44695953 -115.53596284 0.00000005 0.00000002 0.43D-09 0.11D-09 6 1 6.05 + 9 1.12942904 -0.44695947 -115.53596278 0.00000006 -0.00000003 0.28D-10 0.18D-10 6 3 6.74 + 10 1.12942912 -0.44695949 -115.53596280 -0.00000002 0.00000007 0.26D-11 0.19D-11 6 4 7.43 + 11 1.12942898 -0.44695949 -115.53596281 -0.00000001 0.00000011 0.24D-12 0.12D-12 6 6 8.12 + 12 1.12942896 -0.44695950 -115.53596281 -0.00000000 0.00000001 0.28D-13 0.11D-13 6 5 8.80 + 13 1.12942896 -0.44695950 -115.53596281 -0.00000000 -0.00000000 0.58D-14 0.18D-14 6 2 9.49 + 14 1.12942896 -0.44695950 -115.53596281 0.00000000 -0.00000000 0.45D-15 0.14D-15 6 1 10.18 + 15 1.12942896 -0.44695950 -115.53596281 -0.00000000 -0.00000000 0.65D-16 0.29D-16 6 3 10.88 + 16 1.12942896 -0.44695950 -115.53596281 0.00000000 0.00000000 0.19D-16 0.35D-17 6 4 11.57 + 17 1.12942896 -0.44695950 -115.53596281 -0.00000000 0.00000000 0.13D-17 0.76D-18 6 5 12.26 + 18 1.12942896 -0.44695950 -115.53596281 -0.00000000 0.00000000 0.98D-19 0.48D-19 6 6 12.96 + 19 1.12942896 -0.44695950 -115.53596281 0.00000000 -0.00000000 0.20D-19 0.10D-19 6 2 13.65 + 20 1.12942896 -0.44695950 -115.53596281 0.00000000 -0.00000000 0.14D-20 0.79D-21 6 1 14.34 + + Norm of t1 vector: 0.04479376 S-energy: -0.00000000 T1 diagnostic: 0.00846522 + D1 diagnostic: 0.01735483 + + + Total CPU time for triples: 7.24 sec + + + RESULTS + ======= + + Reference energy -115.089003312453 + CCSD singlet pair energy -0.313236995546 + CCSD triplet pair energy -0.133722502150 + CCSD correlation energy -0.446959497696 + + Triples (T) contribution -0.014810526904 + Total correlation energy -0.461770024599 + + CCSD total energy -115.535962810149 + CCSD[T] energy -115.551241469067 + CCSD-T energy -115.550506475991 + !CCSD(T) total energy -115.550773337053 + + Timing summary (sec): + + STEP CPU(USER) SYS CPU(TOT) WALL + Transformation 0.60 0.07 0.67 0.67 + CCSD iterations 13.74 0.71 14.45 14.49 + Triples 7.24 0.13 7.37 7.37 + + Program statistics: + + Available memory in ccsd: 999999704 + Min. memory needed in ccsd: 915605 + Max. memory used in ccsd: 1141922 + Max. memory used in cckext: 874802 (20 integral passes) + + + + ********************************************************************************************************************************** + DATASETS * FILE NREC LENGTH (MB) RECORD NAMES + 1 20 215.44 500 610 700 900 950 970 1000 129 960 1100 + VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S + 1400 1410 1200 1210 1080 1600 1650 1300 1700 1380 + T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP + + 2 3 0.63 700 1000 2100 + GEOM BASIS RHF + + PROGRAMS * TOTAL CCSD(T) RHF INT + CPU TIMES * 26.56 21.60 3.36 1.56 + REAL TIME * 28.49 SEC + DISK USED * 653.92 MB + GA USED * 0.00 MB (max) 0.00 MB (current) + ********************************************************************************************************************************** + + CCSD(T) RHF-SCF + -115.55077334 -115.08900331 + ********************************************************************************************************************************** + Variable memory released diff --git a/examples/2_Methanol/molpro/CMA1/init_nosow/Disps/8/input.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/Disps/8/input.dat new file mode 100644 index 00000000..29a496b1 --- /dev/null +++ b/examples/2_Methanol/molpro/CMA1/init_nosow/Disps/8/input.dat @@ -0,0 +1,20 @@ +*** Optimization of min3 +memory,1000,m +gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 +geomtyp=xyz + + bohr + geometry = { + 6 + arbitrary comment + C -1.3750709585 -0.0242780166 -0.0029257896 + O 1.3060066946 0.1207010375 0.0023166193 + H -2.0778692417 1.9096096757 0.0007205611 + H -2.1049485121 -0.9789993363 1.6809172359 + H -2.1130129144 -0.9796750267 -1.6829586238 + H 1.9411707722 -1.5774904536 0.0019215872 +} + +basis=cc-pvtz +{rhf;maxit,200} +{ccsd(t);maxit,200} diff --git a/examples/2_Methanol/molpro/CMA1/init_nosow/Disps/8/output.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/Disps/8/output.dat new file mode 100644 index 00000000..92529818 --- /dev/null +++ b/examples/2_Methanol/molpro/CMA1/init_nosow/Disps/8/output.dat @@ -0,0 +1,377 @@ + + Primary working directories : /tmp/601556.8.gen4.q + Secondary working directories : /tmp/601556.8.gen4.q + Wavefunction directory : /home/vulcan/mel64643/wfu/ + Main file repository : /tmp/601556.8.gen4.q/ + + ARCHNAME : Linux/x86_64 + FC : /opt/intel/compilers_and_libraries_2016.1.150/linux/bin/intel64/ifort + FCVERSION : 16.0.1 + BLASLIB : -mkl + id : ccgc + + Nodes nprocs + n032 1 + ga_uses_ma=false, calling ma_init with nominal heap. + GA-space will be limited to 8.0 MW (determined by -G option) + + Using customized tuning parameters: mindgm=10; mindgv=16; mindgc=4; mindgr=1; noblas=0; mincuda=1000; minvec=7 + default implementation of scratch files=df + + ***,Optimization of min3 + memory,1000,m + gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 + geomtyp=xyz + + bohr + geometry = { + 6 + arbitrary comment + C -1.3750709585 -0.0242780166 -0.0029257896 + O 1.3060066946 0.1207010375 0.0023166193 + H -2.0778692417 1.9096096757 0.0007205611 + H -2.1049485121 -0.9789993363 1.6809172359 + H -2.1130129144 -0.9796750267 -1.6829586238 + H 1.9411707722 -1.5774904536 0.0019215872 + } + + basis=cc-pvtz + {rhf;maxit,200} + {ccsd(t);maxit,200} + + Variables initialized (661), CPU time= 0.00 sec + Commands initialized (458), CPU time= 0.00 sec, 486 directives. + Default parameters read. Elapsed time= 0.06 sec + + Checking input... + Passed +1 + + + *** PROGRAM SYSTEM MOLPRO *** + Copyright, University College Cardiff Consultants Limited, 2008 + + Version 2010.1 linked May 16 2016 07:17:05 + + + ********************************************************************************************************************************** + LABEL * Optimization of min3 + Linux-4.4.3/n032(x86_64) 64 bit mpp version DATE: 06-Nov-21 TIME: 15:41:16 + ********************************************************************************************************************************** + + SHA1: 9e8077add272b0f3cad6f7df79ec5211205f459d + ********************************************************************************************************************************** + + THRESHOLDS: + + ZERO = 1.00D-12 ONEINT = 1.00D-16 TWOINT = 1.00D-16 PREFAC = 1.00D-14 LOCALI = 1.00D-09 EORDER = 1.00D-04 + ENERGY = 1.00D-12 ETEST = 0.00D+00 EDENS = 0.00D+00 THRDEDEF= 1.00D-06 GRADIENT= 1.00D-02 STEP = 1.00D-03 + ORBITAL = 1.00D-10 CIVEC = 1.00D-05 COEFF = 1.00D-04 PRINTCI = 5.00D-02 PUNCHCI = 9.90D+01 OPTGRAD = 1.00D-06 + OPTENERG= 1.00D-06 OPTSTEP = 3.00D-04 THRGRAD = 1.00D-10 COMPRESS= 1.00D-13 VARMIN = 1.00D-07 VARMAX = 1.00D-03 + THRDOUB = 0.00D+00 THRDIV = 1.00D-05 THRRED = 1.00D-07 THRPSP = 1.00D+00 THRDC = 1.00D-10 THRCS = 1.00D-10 + THRNRM = 1.00D-08 THREQ = 0.00D+00 THRDE = 1.00D+00 THRREF = 1.00D-05 SPARFAC = 1.00D+00 THRDLP = 1.00D-07 + THRDIA = 1.00D-10 THRDLS = 1.00D-07 THRGPS = 0.00D+00 THRKEX = 0.00D+00 THRDIS = 2.00D-01 THRVAR = 1.00D-10 + THRLOC = 1.00D-06 THRGAP = 1.00D-06 THRLOCT = -1.00D+00 THRGAPT = -1.00D+00 THRORB = 1.00D-06 THRMLTP = 0.00D+00 + THRCPQCI= 1.00D-10 KEXTA = 0.00D+00 THRCOARS= 0.00D+00 SYMTOL = 1.00D-06 GRADTOL = 1.00D-06 THROVL = 1.00D-08 + THRORTH = 1.00D-08 GRID = 1.00D-06 GRIDMAX = 1.00D-03 DTMAX = 0.00D+00 + + SETTING GEOMTYP = XYZ + ZUNIT=BOHR + + + Variable memory set to 1000000000 words, buffer space 230000 words + + SETTING BASIS = CC-PVTZ + + + Recomputing integrals since basis changed + + + Using spherical harmonics + + Library entry C S cc-pVTZ selected for orbital group 1 + Library entry C P cc-pVTZ selected for orbital group 1 + Library entry C D cc-pVTZ selected for orbital group 1 + Library entry C F cc-pVTZ selected for orbital group 1 + Library entry O S cc-pVTZ selected for orbital group 2 + Library entry O P cc-pVTZ selected for orbital group 2 + Library entry O D cc-pVTZ selected for orbital group 2 + Library entry O F cc-pVTZ selected for orbital group 2 + Library entry H S cc-pVTZ selected for orbital group 3 + Library entry H P cc-pVTZ selected for orbital group 3 + Library entry H D cc-pVTZ selected for orbital group 3 + +1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 + + Geometry written to block 1 of record 700 + + + Point group C1 + + + + ATOMIC COORDINATES + + NR ATOM CHARGE X Y Z + + 1 C 6.00 -1.375070959 -0.024278017 -0.002925790 + 2 O 8.00 1.306006695 0.120701037 0.002316619 + 3 H 1.00 -2.077869242 1.909609676 0.000720561 + 4 H 1.00 -2.104948512 -0.978999336 1.680917236 + 5 H 1.00 -2.113012914 -0.979675027 -1.682958624 + 6 H 1.00 1.941170772 -1.577490454 0.001921587 + + Bond lengths in Bohr (Angstrom) + + 1-2 2.684999775 1-3 2.057634644 1-4 2.068705241 1-5 2.068780341 2-6 1.813087947 + ( 1.420840687) ( 1.088853358) ( 1.094711666) ( 1.094751407) ( 0.959444819) + + Bond angles + + 1-2-6 107.41168416 2-1-3 106.87624193 2-1-4 112.06346601 2-1-5 112.50131367 + + 3-1-4 108.16783978 3-1-5 108.27917455 4-1-5 108.78539109 + + NUCLEAR CHARGE: 18 + NUMBER OF PRIMITIVE AOS: 162 + NUMBER OF SYMMETRY AOS: 148 + NUMBER OF CONTRACTIONS: 116 ( 116A ) + NUMBER OF CORE ORBITALS: 2 ( 2A ) + NUMBER OF VALENCE ORBITALS: 12 ( 12A ) + + + NUCLEAR REPULSION ENERGY 40.30781053 + + + Eigenvalues of metric + + 1 0.133E-02 0.180E-02 0.191E-02 0.235E-02 0.330E-02 0.461E-02 0.738E-02 0.100E-01 + + + Contracted 2-electron integrals neglected if value below 1.0D-16 + AO integral compression algorithm 1 Integral accuracy 1.0D-16 + + 209.453 MB (compressed) written to integral file ( 98.2%) + + Node minimum: 209.453 MB, node maximum: 209.453 MB + + + NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 23028291. BUFFER LENGTH: 32768 + NUMBER OF SEGMENTS: 2 SEGMENT LENGTH: 15997996 RECORD LENGTH: 524288 + + Memory used in sort: 16.56 MW + + SORT1 READ 26631627. AND WROTE 22815814. INTEGRALS IN 67 RECORDS. CPU TIME: 0.25 SEC, REAL TIME: 0.41 SEC + SORT2 READ 22815814. AND WROTE 23028291. INTEGRALS IN 799 RECORDS. CPU TIME: 0.22 SEC, REAL TIME: 0.33 SEC + + FILE SIZES: FILE 1: 186.5 MBYTE, FILE 4: 281.1 MBYTE, TOTAL: 467.6 MBYTE + + OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 + + + ********************************************************************************************************************************** + DATASETS * FILE NREC LENGTH (MB) RECORD NAMES + 1 19 186.71 500 610 700 900 950 970 1000 129 960 1100 + VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S + 1400 1410 1200 1210 1080 1600 1650 1300 1700 + T V H0 H01 AOSYM SMH MOLCAS ERIS OPER + + PROGRAMS * TOTAL INT + CPU TIMES * 1.74 1.68 + REAL TIME * 2.29 SEC + DISK USED * 677.69 MB + GA USED * 0.00 MB (max) 0.00 MB (current) + ********************************************************************************************************************************** + +1PROGRAM * RHF-SCF (CLOSED SHELL) Authors: W. Meyer, H.-J. Werner + + + NUMBER OF ELECTRONS: 9+ 9- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet + CONVERGENCE THRESHOLDS: 1.00E-10 (Density) 1.00E-13 (Energy) + MAX. NUMBER OF ITERATIONS: 200 + INTERPOLATION TYPE: DIIS + INTERPOLATION STEPS: 2 (START) 1 (STEP) + LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) + + + + Orbital guess generated from atomic densities. Full valence occupancy: 14 + + Molecular orbital dump at record 2100.2 + + ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS + 1 0.000D+00 0.000D+00 -115.05317322 164.437837 -0.48599 -0.90499 -0.00185 0 + 2 0.000D+00 0.474D-02 -115.08148863 161.988632 -0.29810 -0.50138 -0.00071 1 + 3 0.784D-02 0.254D-02 -115.08857236 163.158780 -0.38985 -0.59915 -0.00120 2 + 4 0.257D-02 0.497D-03 -115.08907921 163.003366 -0.38295 -0.59316 -0.00121 3 + 5 0.686D-03 0.981D-04 -115.08911014 163.010470 -0.38657 -0.58844 -0.00123 4 + 6 0.186D-03 0.186D-04 -115.08911150 163.009050 -0.38697 -0.58844 -0.00123 5 + 7 0.479D-04 0.393D-05 -115.08911156 163.008139 -0.38716 -0.58823 -0.00124 6 + 8 0.910D-05 0.119D-05 -115.08911156 163.008602 -0.38719 -0.58820 -0.00123 7 + 9 0.233D-05 0.323D-06 -115.08911156 163.008497 -0.38720 -0.58819 -0.00123 6 + 10 0.767D-06 0.597D-07 -115.08911156 163.008508 -0.38721 -0.58819 -0.00123 6 + 11 0.159D-06 0.150D-07 -115.08911156 163.008511 -0.38721 -0.58819 -0.00123 6 + 12 0.299D-07 0.632D-08 -115.08911156 163.008510 -0.38721 -0.58819 -0.00123 7 + 13 0.111D-07 0.172D-08 -115.08911156 163.008510 -0.38721 -0.58819 -0.00123 7 + 14 0.348D-08 0.354D-09 -115.08911156 163.008510 -0.38721 -0.58819 -0.00123 7 + 15 0.851D-09 0.911D-10 -115.08911156 163.008510 -0.38721 -0.58819 -0.00123 7 + 16 0.185D-09 0.228D-10 -115.08911156 163.008510 -0.38721 -0.58819 -0.00123 7 + 17 0.524D-10 0.989D-11 -115.08911156 163.008510 -0.38721 -0.58819 -0.00123 0 + + Final occupancy: 9 + + !RHF STATE 1.1 Energy -115.089111560421 + Nuclear energy 40.30781053 + One-electron energy -236.90117703 + Two-electron energy 81.50425495 + Virial quotient -1.00128810 + !RHF STATE 1.1 Dipole moment -0.38720689 -0.58818812 -0.00123480 + Dipole moment /Debye -0.98411728 -1.49492717 -0.00313835 + + Orbital energies: + + 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 + -20.552620 -11.269754 -1.354104 -0.923075 -0.687874 -0.617660 -0.590046 -0.502056 -0.449144 0.138409 + + 11.1 + 0.178611 + + + ********************************************************************************************************************************** + DATASETS * FILE NREC LENGTH (MB) RECORD NAMES + 1 19 186.71 500 610 700 900 950 970 1000 129 960 1100 + VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S + 1400 1410 1200 1210 1080 1600 1650 1300 1700 + T V H0 H01 AOSYM SMH MOLCAS ERIS OPER + + 2 3 0.63 700 1000 2100 + GEOM BASIS RHF + + PROGRAMS * TOTAL RHF INT + CPU TIMES * 4.66 2.92 1.68 + REAL TIME * 5.62 SEC + DISK USED * 677.69 MB + GA USED * 0.00 MB (max) 0.00 MB (current) + ********************************************************************************************************************************** + + +1PROGRAM * CCSD (Closed-shell coupled cluster) Authors: C. Hampel, H.-J. Werner, 1991, M. Deegan, P.J. Knowles, 1992 + + + Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-12 + + CCSD(T) terms to be evaluated (factor= 1.000) + + + Number of core orbitals: 2 ( 2 ) + Number of closed-shell orbitals: 7 ( 7 ) + Number of external orbitals: 107 ( 107 ) + + Molecular orbitals read from record 2100.2 Type=RHF/CANONICAL (state 1.1) + + Number of N-1 electron functions: 7 + Number of N-2 electron functions: 28 + Number of singly external CSFs: 749 + Number of doubly external CSFs: 280875 + Total number of CSFs: 281625 + + Length of J-op integral file: 0.00 MB + Length of K-op integral file: 0.96 MB + Length of 3-ext integral record: 0.00 MB + + Memory could be reduced to 12.77 Mwords without degradation in triples + + Integral transformation finished. Total CPU: 0.71 sec, npass= 1 Memory used: 7.23 MW + + Reference energy: -115.08911156 + + MP2 singlet pair energy: -0.28103039 + MP2 triplet pair energy: -0.14730409 + MP2 correlation energy: -0.42833447 + MP2 total energy: -115.51744603 + + SCS-MP2 correlation energy: -0.42889234 (PS= 1.200000 PT= 0.333333) + SCS-MP2 total energy: -115.51800390 + + ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME + 1 1.11803191 -0.44561921 -115.53473077 -0.01728473 -0.00693409 0.12D-02 0.18D-02 1 1 1.58 + 2 1.12591345 -0.44680427 -115.53591583 -0.00118507 -0.00944914 0.16D-04 0.22D-03 2 2 2.49 + 3 1.12850495 -0.44688086 -115.53599242 -0.00007659 -0.00178366 0.75D-05 0.10D-04 3 3 3.40 + 4 1.12914502 -0.44688229 -115.53599385 -0.00000143 -0.00033291 0.35D-06 0.84D-06 4 4 4.29 + 5 1.12925048 -0.44688412 -115.53599568 -0.00000183 -0.00003994 0.11D-06 0.65D-07 5 5 5.19 + 6 1.12927546 -0.44688196 -115.53599352 0.00000217 -0.00000746 0.18D-07 0.50D-08 6 6 6.10 + 7 1.12927905 -0.44688186 -115.53599342 0.00000009 -0.00000027 0.26D-08 0.90D-09 6 2 7.00 + 8 1.12928039 -0.44688181 -115.53599337 0.00000005 0.00000002 0.42D-09 0.11D-09 6 1 7.90 + 9 1.12928113 -0.44688176 -115.53599332 0.00000005 -0.00000003 0.28D-10 0.17D-10 6 3 8.80 + 10 1.12928121 -0.44688178 -115.53599334 -0.00000002 0.00000007 0.25D-11 0.19D-11 6 4 9.70 + 11 1.12928107 -0.44688178 -115.53599334 -0.00000001 0.00000011 0.23D-12 0.12D-12 6 6 10.61 + 12 1.12928106 -0.44688179 -115.53599335 -0.00000000 0.00000001 0.27D-13 0.11D-13 6 5 11.51 + 13 1.12928106 -0.44688179 -115.53599335 -0.00000000 -0.00000000 0.56D-14 0.17D-14 6 2 12.41 + 14 1.12928106 -0.44688179 -115.53599335 0.00000000 -0.00000000 0.43D-15 0.14D-15 6 1 13.32 + 15 1.12928106 -0.44688179 -115.53599335 -0.00000000 -0.00000000 0.63D-16 0.28D-16 6 3 14.22 + 16 1.12928106 -0.44688179 -115.53599335 0.00000000 0.00000000 0.18D-16 0.34D-17 6 4 15.12 + 17 1.12928106 -0.44688179 -115.53599335 -0.00000000 0.00000000 0.13D-17 0.73D-18 6 5 16.02 + 18 1.12928106 -0.44688179 -115.53599335 -0.00000000 0.00000000 0.10D-18 0.47D-19 6 6 16.93 + 19 1.12928106 -0.44688179 -115.53599335 0.00000000 -0.00000000 0.23D-19 0.10D-19 6 2 17.83 + 20 1.12928106 -0.44688179 -115.53599335 0.00000000 -0.00000000 0.20D-20 0.86D-21 6 1 18.74 + + Norm of t1 vector: 0.04468543 S-energy: -0.00000000 T1 diagnostic: 0.00844475 + D1 diagnostic: 0.01722900 + + + Total CPU time for triples: 9.31 sec + + + RESULTS + ======= + + Reference energy -115.089111560421 + CCSD singlet pair energy -0.313137567208 + CCSD triplet pair energy -0.133744219113 + CCSD correlation energy -0.446881786324 + + Triples (T) contribution -0.014790183625 + Total correlation energy -0.461671969949 + + CCSD total energy -115.535993346745 + CCSD[T] energy -115.551249707679 + CCSD-T energy -115.550517872738 + !CCSD(T) total energy -115.550783530370 + + Timing summary (sec): + + STEP CPU(USER) SYS CPU(TOT) WALL + Transformation 0.73 0.08 0.81 0.81 + CCSD iterations 18.01 0.77 18.78 18.83 + Triples 9.31 0.13 9.44 9.45 + + Program statistics: + + Available memory in ccsd: 999999704 + Min. memory needed in ccsd: 915605 + Max. memory used in ccsd: 1141922 + Max. memory used in cckext: 874802 (20 integral passes) + + + + ********************************************************************************************************************************** + DATASETS * FILE NREC LENGTH (MB) RECORD NAMES + 1 20 226.11 500 610 700 900 950 970 1000 129 960 1100 + VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S + 1400 1410 1200 1210 1080 1600 1650 1300 1700 1380 + T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP + + 2 3 0.63 700 1000 2100 + GEOM BASIS RHF + + PROGRAMS * TOTAL CCSD(T) RHF INT + CPU TIMES * 32.72 28.05 2.92 1.68 + REAL TIME * 34.75 SEC + DISK USED * 677.69 MB + GA USED * 0.00 MB (max) 0.00 MB (current) + ********************************************************************************************************************************** + + CCSD(T) RHF-SCF + -115.55078353 -115.08911156 + ********************************************************************************************************************************** + Variable memory released diff --git a/examples/2_Methanol/molpro/CMA1/init_nosow/Disps/9/input.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/Disps/9/input.dat new file mode 100644 index 00000000..b67e4738 --- /dev/null +++ b/examples/2_Methanol/molpro/CMA1/init_nosow/Disps/9/input.dat @@ -0,0 +1,20 @@ +*** Optimization of min3 +memory,1000,m +gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 +geomtyp=xyz + + bohr + geometry = { + 6 + arbitrary comment + C -1.3750767050 -0.0242812010 0.0029264959 + O 1.3060139660 0.1207027765 -0.0023160294 + H -2.0778682363 1.9096077974 -0.0008803844 + H -2.1130231635 -0.9795419423 1.6830263484 + H -2.1049446898 -0.9791287214 -1.6808406359 + H 1.9411746685 -1.5774908293 -0.0019242047 +} + +basis=cc-pvtz +{rhf;maxit,200} +{ccsd(t);maxit,200} diff --git a/examples/2_Methanol/molpro/CMA1/init_nosow/Disps/9/output.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/Disps/9/output.dat new file mode 100644 index 00000000..68abf9d6 --- /dev/null +++ b/examples/2_Methanol/molpro/CMA1/init_nosow/Disps/9/output.dat @@ -0,0 +1,385 @@ + + Primary working directories : /tmp/601556.9.gen4.q + Secondary working directories : /tmp/601556.9.gen4.q + Wavefunction directory : /home/vulcan/mel64643/wfu/ + Main file repository : /tmp/601556.9.gen4.q/ + + ARCHNAME : Linux/x86_64 + FC : /opt/intel/compilers_and_libraries_2016.1.150/linux/bin/intel64/ifort + FCVERSION : 16.0.1 + BLASLIB : -mkl + id : ccgc + + Nodes nprocs + n022 1 + ga_uses_ma=false, calling ma_init with nominal heap. + GA-space will be limited to 8.0 MW (determined by -G option) + + Using customized tuning parameters: mindgm=10; mindgv=16; mindgc=4; mindgr=1; noblas=0; mincuda=1000; minvec=7 + default implementation of scratch files=df + + ***,Optimization of min3 + memory,1000,m + gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 + geomtyp=xyz + + bohr + geometry = { + 6 + arbitrary comment + C -1.3750767050 -0.0242812010 0.0029264959 + O 1.3060139660 0.1207027765 -0.0023160294 + H -2.0778682363 1.9096077974 -0.0008803844 + H -2.1130231635 -0.9795419423 1.6830263484 + H -2.1049446898 -0.9791287214 -1.6808406359 + H 1.9411746685 -1.5774908293 -0.0019242047 + } + + basis=cc-pvtz + {rhf;maxit,200} + {ccsd(t);maxit,200} + + Variables initialized (661), CPU time= 0.00 sec + Commands initialized (458), CPU time= 0.01 sec, 486 directives. + Default parameters read. Elapsed time= 0.06 sec + + Checking input... + Passed +1 + + + *** PROGRAM SYSTEM MOLPRO *** + Copyright, University College Cardiff Consultants Limited, 2008 + + Version 2010.1 linked May 16 2016 07:17:05 + + + ********************************************************************************************************************************** + LABEL * Optimization of min3 + Linux-4.4.3/n022(x86_64) 64 bit mpp version DATE: 06-Nov-21 TIME: 15:41:16 + ********************************************************************************************************************************** + + SHA1: 9e8077add272b0f3cad6f7df79ec5211205f459d + ********************************************************************************************************************************** + + THRESHOLDS: + + ZERO = 1.00D-12 ONEINT = 1.00D-16 TWOINT = 1.00D-16 PREFAC = 1.00D-14 LOCALI = 1.00D-09 EORDER = 1.00D-04 + ENERGY = 1.00D-12 ETEST = 0.00D+00 EDENS = 0.00D+00 THRDEDEF= 1.00D-06 GRADIENT= 1.00D-02 STEP = 1.00D-03 + ORBITAL = 1.00D-10 CIVEC = 1.00D-05 COEFF = 1.00D-04 PRINTCI = 5.00D-02 PUNCHCI = 9.90D+01 OPTGRAD = 1.00D-06 + OPTENERG= 1.00D-06 OPTSTEP = 3.00D-04 THRGRAD = 1.00D-10 COMPRESS= 1.00D-13 VARMIN = 1.00D-07 VARMAX = 1.00D-03 + THRDOUB = 0.00D+00 THRDIV = 1.00D-05 THRRED = 1.00D-07 THRPSP = 1.00D+00 THRDC = 1.00D-10 THRCS = 1.00D-10 + THRNRM = 1.00D-08 THREQ = 0.00D+00 THRDE = 1.00D+00 THRREF = 1.00D-05 SPARFAC = 1.00D+00 THRDLP = 1.00D-07 + THRDIA = 1.00D-10 THRDLS = 1.00D-07 THRGPS = 0.00D+00 THRKEX = 0.00D+00 THRDIS = 2.00D-01 THRVAR = 1.00D-10 + THRLOC = 1.00D-06 THRGAP = 1.00D-06 THRLOCT = -1.00D+00 THRGAPT = -1.00D+00 THRORB = 1.00D-06 THRMLTP = 0.00D+00 + THRCPQCI= 1.00D-10 KEXTA = 0.00D+00 THRCOARS= 0.00D+00 SYMTOL = 1.00D-06 GRADTOL = 1.00D-06 THROVL = 1.00D-08 + THRORTH = 1.00D-08 GRID = 1.00D-06 GRIDMAX = 1.00D-03 DTMAX = 0.00D+00 + + SETTING GEOMTYP = XYZ + ZUNIT=BOHR + + + Variable memory set to 1000000000 words, buffer space 230000 words + + SETTING BASIS = CC-PVTZ + + + Recomputing integrals since basis changed + + + Using spherical harmonics + + Library entry C S cc-pVTZ selected for orbital group 1 + Library entry C P cc-pVTZ selected for orbital group 1 + Library entry C D cc-pVTZ selected for orbital group 1 + Library entry C F cc-pVTZ selected for orbital group 1 + Library entry O S cc-pVTZ selected for orbital group 2 + Library entry O P cc-pVTZ selected for orbital group 2 + Library entry O D cc-pVTZ selected for orbital group 2 + Library entry O F cc-pVTZ selected for orbital group 2 + Library entry H S cc-pVTZ selected for orbital group 3 + Library entry H P cc-pVTZ selected for orbital group 3 + Library entry H D cc-pVTZ selected for orbital group 3 + +1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 + + Geometry written to block 1 of record 700 + + + Point group C1 + + + + ATOMIC COORDINATES + + NR ATOM CHARGE X Y Z + + 1 C 6.00 -1.375076705 -0.024281201 0.002926496 + 2 O 8.00 1.306013966 0.120702776 -0.002316029 + 3 H 1.00 -2.077868236 1.909607797 -0.000880384 + 4 H 1.00 -2.113023163 -0.979541942 1.683026348 + 5 H 1.00 -2.104944690 -0.979128721 -1.680840636 + 6 H 1.00 1.941174668 -1.577490829 -0.001924205 + + Bond lengths in Bohr (Angstrom) + + 1-2 2.685013040 1-3 2.057633856 1-4 2.068773447 1-5 2.068698339 2-6 1.813088744 + ( 1.420847707) ( 1.088852941) ( 1.094747759) ( 1.094708013) ( 0.959445241) + + Bond angles + + 1-2-6 107.41147115 2-1-3 106.87595131 2-1-4 112.50135559 2-1-5 112.06350719 + + 3-1-4 108.27937936 3-1-5 108.16772471 4-1-5 108.78550210 + + NUCLEAR CHARGE: 18 + NUMBER OF PRIMITIVE AOS: 162 + NUMBER OF SYMMETRY AOS: 148 + NUMBER OF CONTRACTIONS: 116 ( 116A ) + NUMBER OF CORE ORBITALS: 2 ( 2A ) + NUMBER OF VALENCE ORBITALS: 12 ( 12A ) + + + NUCLEAR REPULSION ENERGY 40.30772914 + + + Eigenvalues of metric + + 1 0.133E-02 0.180E-02 0.191E-02 0.235E-02 0.330E-02 0.461E-02 0.738E-02 0.100E-01 + + + Contracted 2-electron integrals neglected if value below 1.0D-16 + AO integral compression algorithm 1 Integral accuracy 1.0D-16 + + 209.453 MB (compressed) written to integral file ( 98.2%) + + Node minimum: 209.453 MB, node maximum: 209.453 MB + + + NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 23028291. BUFFER LENGTH: 32768 + NUMBER OF SEGMENTS: 2 SEGMENT LENGTH: 15997996 RECORD LENGTH: 524288 + + Memory used in sort: 16.56 MW + + SORT1 READ 26631627. AND WROTE 22815789. INTEGRALS IN 67 RECORDS. CPU TIME: 0.26 SEC, REAL TIME: 0.41 SEC + SORT2 READ 22815789. AND WROTE 23028291. INTEGRALS IN 799 RECORDS. CPU TIME: 0.20 SEC, REAL TIME: 0.34 SEC + + FILE SIZES: FILE 1: 186.5 MBYTE, FILE 4: 281.1 MBYTE, TOTAL: 467.6 MBYTE + + OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 + + + ********************************************************************************************************************************** + DATASETS * FILE NREC LENGTH (MB) RECORD NAMES + 1 19 186.66 500 610 700 900 950 970 1000 129 960 1100 + VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S + 1400 1410 1200 1210 1080 1600 1650 1300 1700 + T V H0 H01 AOSYM SMH MOLCAS ERIS OPER + + PROGRAMS * TOTAL INT + CPU TIMES * 1.74 1.68 + REAL TIME * 2.30 SEC + DISK USED * 677.65 MB + GA USED * 0.00 MB (max) 0.00 MB (current) + ********************************************************************************************************************************** + +1PROGRAM * RHF-SCF (CLOSED SHELL) Authors: W. Meyer, H.-J. Werner + + + NUMBER OF ELECTRONS: 9+ 9- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet + CONVERGENCE THRESHOLDS: 1.00E-10 (Density) 1.00E-13 (Energy) + MAX. NUMBER OF ITERATIONS: 200 + INTERPOLATION TYPE: DIIS + INTERPOLATION STEPS: 2 (START) 1 (STEP) + LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) + + + + Orbital guess generated from atomic densities. Full valence occupancy: 14 + + Molecular orbital dump at record 2100.2 + + ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS + 1 0.000D+00 0.000D+00 -115.05317302 164.437683 -0.48601 -0.90499 0.00185 0 + 2 0.000D+00 0.474D-02 -115.08148840 161.988483 -0.29811 -0.50138 0.00070 1 + 3 0.784D-02 0.254D-02 -115.08857220 163.158630 -0.38986 -0.59915 0.00120 2 + 4 0.257D-02 0.497D-03 -115.08907905 163.003217 -0.38297 -0.59317 0.00120 3 + 5 0.686D-03 0.981D-04 -115.08910998 163.010322 -0.38658 -0.58844 0.00122 4 + 6 0.186D-03 0.186D-04 -115.08911134 163.008901 -0.38698 -0.58844 0.00123 5 + 7 0.479D-04 0.393D-05 -115.08911139 163.007990 -0.38718 -0.58823 0.00123 6 + 8 0.910D-05 0.119D-05 -115.08911140 163.008453 -0.38720 -0.58820 0.00123 7 + 9 0.233D-05 0.323D-06 -115.08911140 163.008348 -0.38722 -0.58819 0.00123 6 + 10 0.767D-06 0.597D-07 -115.08911140 163.008359 -0.38722 -0.58819 0.00123 6 + 11 0.159D-06 0.150D-07 -115.08911140 163.008363 -0.38722 -0.58819 0.00123 6 + 12 0.299D-07 0.632D-08 -115.08911140 163.008361 -0.38722 -0.58819 0.00123 7 + 13 0.111D-07 0.172D-08 -115.08911140 163.008361 -0.38722 -0.58819 0.00123 7 + 14 0.348D-08 0.354D-09 -115.08911140 163.008361 -0.38722 -0.58819 0.00123 7 + 15 0.851D-09 0.911D-10 -115.08911140 163.008361 -0.38722 -0.58819 0.00123 7 + 16 0.185D-09 0.228D-10 -115.08911140 163.008361 -0.38722 -0.58819 0.00123 7 + 17 0.523D-10 0.745D-11 -115.08911140 163.008361 -0.38722 -0.58819 0.00123 7 + 18 0.149D-10 0.165D-11 -115.08911140 163.008361 -0.38722 -0.58819 0.00123 7 + 19 0.317D-11 0.546D-12 -115.08911140 163.008361 -0.38722 -0.58819 0.00123 7 + 20 0.124D-11 0.149D-12 -115.08911140 163.008361 -0.38722 -0.58819 0.00123 7 + 21 0.337D-12 0.644D-13 -115.08911140 163.008361 -0.38722 -0.58819 0.00123 7 + 22 0.154D-12 0.265D-13 -115.08911140 163.008361 -0.38722 -0.58819 0.00123 8 + 23 0.894D-13 0.282D-13 -115.08911140 163.008361 -0.38722 -0.58819 0.00123 8 + 24 0.498D-13 0.210D-13 -115.08911140 163.008361 -0.38722 -0.58819 0.00123 9 + 25 0.365D-13 0.273D-13 -115.08911140 163.008361 -0.38722 -0.58819 0.00123 0 + + Final occupancy: 9 + + !RHF STATE 1.1 Energy -115.089111397198 + Nuclear energy 40.30772914 + One-electron energy -236.90102106 + Two-electron energy 81.50418052 + Virial quotient -1.00128812 + !RHF STATE 1.1 Dipole moment -0.38721942 -0.58819070 0.00122979 + Dipole moment /Debye -0.98414912 -1.49493372 0.00312561 + + Orbital energies: + + 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 + -20.552620 -11.269753 -1.354101 -0.923076 -0.687873 -0.617660 -0.590044 -0.502057 -0.449145 0.138409 + + 11.1 + 0.178611 + + + ********************************************************************************************************************************** + DATASETS * FILE NREC LENGTH (MB) RECORD NAMES + 1 19 186.66 500 610 700 900 950 970 1000 129 960 1100 + VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S + 1400 1410 1200 1210 1080 1600 1650 1300 1700 + T V H0 H01 AOSYM SMH MOLCAS ERIS OPER + + 2 3 0.63 700 1000 2100 + GEOM BASIS RHF + + PROGRAMS * TOTAL RHF INT + CPU TIMES * 6.01 4.27 1.68 + REAL TIME * 7.12 SEC + DISK USED * 677.65 MB + GA USED * 0.00 MB (max) 0.00 MB (current) + ********************************************************************************************************************************** + + +1PROGRAM * CCSD (Closed-shell coupled cluster) Authors: C. Hampel, H.-J. Werner, 1991, M. Deegan, P.J. Knowles, 1992 + + + Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-12 + + CCSD(T) terms to be evaluated (factor= 1.000) + + + Number of core orbitals: 2 ( 2 ) + Number of closed-shell orbitals: 7 ( 7 ) + Number of external orbitals: 107 ( 107 ) + + Molecular orbitals read from record 2100.2 Type=RHF/CANONICAL (state 1.1) + + Number of N-1 electron functions: 7 + Number of N-2 electron functions: 28 + Number of singly external CSFs: 749 + Number of doubly external CSFs: 280875 + Total number of CSFs: 281625 + + Length of J-op integral file: 0.00 MB + Length of K-op integral file: 0.96 MB + Length of 3-ext integral record: 0.00 MB + + Memory could be reduced to 12.77 Mwords without degradation in triples + + Integral transformation finished. Total CPU: 0.71 sec, npass= 1 Memory used: 7.23 MW + + Reference energy: -115.08911140 + + MP2 singlet pair energy: -0.28103052 + MP2 triplet pair energy: -0.14730413 + MP2 correlation energy: -0.42833465 + MP2 total energy: -115.51744605 + + SCS-MP2 correlation energy: -0.42889253 (PS= 1.200000 PT= 0.333333) + SCS-MP2 total energy: -115.51800392 + + ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME + 1 1.11803200 -0.44561934 -115.53473074 -0.01728470 -0.00693403 0.12D-02 0.18D-02 1 1 1.55 + 2 1.12591356 -0.44680441 -115.53591580 -0.00118506 -0.00944916 0.16D-04 0.22D-03 2 2 2.46 + 3 1.12850507 -0.44688099 -115.53599239 -0.00007659 -0.00178366 0.75D-05 0.10D-04 3 3 3.36 + 4 1.12914514 -0.44688242 -115.53599382 -0.00000143 -0.00033291 0.35D-06 0.84D-06 4 4 4.25 + 5 1.12925061 -0.44688425 -115.53599565 -0.00000183 -0.00003994 0.11D-06 0.65D-07 5 5 5.15 + 6 1.12927559 -0.44688209 -115.53599349 0.00000217 -0.00000746 0.18D-07 0.50D-08 6 6 6.04 + 7 1.12927917 -0.44688200 -115.53599339 0.00000009 -0.00000027 0.26D-08 0.90D-09 6 2 6.95 + 8 1.12928052 -0.44688195 -115.53599334 0.00000005 0.00000002 0.42D-09 0.11D-09 6 1 7.86 + 9 1.12928126 -0.44688189 -115.53599329 0.00000005 -0.00000003 0.28D-10 0.17D-10 6 3 8.76 + 10 1.12928133 -0.44688191 -115.53599330 -0.00000002 0.00000007 0.25D-11 0.19D-11 6 4 9.66 + 11 1.12928120 -0.44688192 -115.53599331 -0.00000001 0.00000011 0.23D-12 0.12D-12 6 6 10.58 + 12 1.12928118 -0.44688192 -115.53599332 -0.00000000 0.00000001 0.27D-13 0.11D-13 6 5 11.49 + 13 1.12928118 -0.44688192 -115.53599332 -0.00000000 -0.00000000 0.56D-14 0.17D-14 6 2 12.40 + 14 1.12928118 -0.44688192 -115.53599332 0.00000000 -0.00000000 0.43D-15 0.14D-15 6 1 13.29 + 15 1.12928118 -0.44688192 -115.53599332 -0.00000000 -0.00000000 0.63D-16 0.28D-16 6 3 14.20 + 16 1.12928118 -0.44688192 -115.53599332 0.00000000 0.00000000 0.18D-16 0.34D-17 6 4 15.10 + 17 1.12928118 -0.44688192 -115.53599332 -0.00000000 0.00000000 0.13D-17 0.73D-18 6 5 16.00 + 18 1.12928118 -0.44688192 -115.53599332 -0.00000000 0.00000000 0.10D-18 0.47D-19 6 6 16.90 + 19 1.12928118 -0.44688192 -115.53599332 0.00000000 -0.00000000 0.23D-19 0.10D-19 6 2 17.81 + 20 1.12928118 -0.44688192 -115.53599332 0.00000000 -0.00000000 0.20D-20 0.86D-21 6 1 18.71 + + Norm of t1 vector: 0.04468560 S-energy: -0.00000000 T1 diagnostic: 0.00844478 + D1 diagnostic: 0.01722929 + + + Total CPU time for triples: 9.30 sec + + + RESULTS + ======= + + Reference energy -115.089111397198 + CCSD singlet pair energy -0.313137710462 + CCSD triplet pair energy -0.133744207893 + CCSD correlation energy -0.446881918355 + + Triples (T) contribution -0.014790213919 + Total correlation energy -0.461672132274 + + CCSD total energy -115.535993315553 + CCSD[T] energy -115.551249709424 + CCSD-T energy -115.550517870024 + !CCSD(T) total energy -115.550783529472 + + Timing summary (sec): + + STEP CPU(USER) SYS CPU(TOT) WALL + Transformation 0.73 0.08 0.81 0.82 + CCSD iterations 17.98 0.75 18.73 18.79 + Triples 9.30 0.13 9.43 9.43 + + Program statistics: + + Available memory in ccsd: 999999704 + Min. memory needed in ccsd: 915605 + Max. memory used in ccsd: 1141922 + Max. memory used in cckext: 874802 (20 integral passes) + + + + ********************************************************************************************************************************** + DATASETS * FILE NREC LENGTH (MB) RECORD NAMES + 1 20 226.07 500 610 700 900 950 970 1000 129 960 1100 + VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S + 1400 1410 1200 1210 1080 1600 1650 1300 1700 1380 + T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP + + 2 3 0.63 700 1000 2100 + GEOM BASIS RHF + + PROGRAMS * TOTAL CCSD(T) RHF INT + CPU TIMES * 34.04 28.02 4.27 1.68 + REAL TIME * 36.19 SEC + DISK USED * 677.65 MB + GA USED * 0.00 MB (max) 0.00 MB (current) + ********************************************************************************************************************************** + + CCSD(T) RHF-SCF + -115.55078353 -115.08911140 + ********************************************************************************************************************************** + Variable memory released diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/1/input.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/1/input.dat similarity index 100% rename from Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/1/input.dat rename to examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/1/input.dat diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/1/output.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/1/output.dat similarity index 100% rename from Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/1/output.dat rename to examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/1/output.dat diff --git a/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/10/input.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/10/input.dat new file mode 100644 index 00000000..b9bfb049 --- /dev/null +++ b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/10/input.dat @@ -0,0 +1,20 @@ +*** Optimization of min3 +memory,1000,m +gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 +geomtyp=xyz + + bohr + geometry = { + 6 + arbitrary comment + C -1.3742370291 -0.0257059458 0.0000004297 + O 1.3042203186 0.1260872252 0.0000002674 + H -2.0766212394 1.9095300281 -0.0000799318 + H -2.1096060180 -0.9793005503 1.6820626342 + H -2.1095990658 -0.9794317739 -1.6819905091 + H 1.9421188737 -1.5813111033 -0.0000013004 +} + +basis=cc-pvdz +{rhf;maxit,200} +{ccsd(t);maxit,200} diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/10/output.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/10/output.dat similarity index 100% rename from Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/10/output.dat rename to examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/10/output.dat diff --git a/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/100/input.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/100/input.dat new file mode 100644 index 00000000..938d5194 --- /dev/null +++ b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/100/input.dat @@ -0,0 +1,20 @@ +*** Optimization of min3 +memory,1000,m +gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 +geomtyp=xyz + + bohr + geometry = { + 6 + arbitrary comment + C -1.3785114229 -0.0233903917 0.0000003426 + O 1.3061602663 0.1225128638 0.0000002962 + H -2.0764071684 1.9109457656 -0.0000799669 + H -2.1155971503 -0.9794651266 1.6818848209 + H -2.1155904921 -0.9795963208 -1.6818126002 + H 1.9562218074 -1.5811389104 -0.0000013027 +} + +basis=cc-pvdz +{rhf;maxit,200} +{ccsd(t);maxit,200} diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/113/output.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/100/output.dat similarity index 100% rename from Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/113/output.dat rename to examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/100/output.dat diff --git a/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/101/input.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/101/input.dat new file mode 100644 index 00000000..9a2487df --- /dev/null +++ b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/101/input.dat @@ -0,0 +1,20 @@ +*** Optimization of min3 +memory,1000,m +gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 +geomtyp=xyz + + bohr + geometry = { + 6 + arbitrary comment + C -1.3716451375 -0.0251718880 0.0000003572 + O 1.3058645038 0.1188329980 0.0000003036 + H -2.0793154579 1.9082728118 -0.0000798528 + H -2.1024120138 -0.9790709089 1.6820575898 + H -2.1024046145 -0.9792021937 -1.6819854906 + H 1.9261885599 -1.5737929391 -0.0000013173 +} + +basis=cc-pvdz +{rhf;maxit,200} +{ccsd(t);maxit,200} diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/114/output.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/101/output.dat similarity index 57% rename from Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/114/output.dat rename to examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/101/output.dat index ec3ff95b..a8feb136 100644 --- a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/114/output.dat +++ b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/101/output.dat @@ -1,8 +1,8 @@ - Primary working directories : /tmp/795519.114.gen6.q - Secondary working directories : /tmp/795519.114.gen6.q + Primary working directories : /tmp/601555.101.gen6.q + Secondary working directories : /tmp/601555.101.gen6.q Wavefunction directory : /home/vulcan/mel64643/wfu/ - Main file repository : /tmp/795519.114.gen6.q/ + Main file repository : /tmp/601555.101.gen6.q/ ARCHNAME : Linux/x86_64 FC : /opt/intel/compilers_and_libraries_2016.1.150/linux/bin/intel64/ifort @@ -11,7 +11,7 @@ id : ccgc Nodes nprocs - n083 1 + n090 1 ga_uses_ma=false, calling ma_init with nominal heap. GA-space will be limited to 8.0 MW (determined by -G option) @@ -27,12 +27,12 @@ geometry = { 6 arbitrary comment - C -1.3721826702 -0.0240264500 0.0000003418 - O 1.3106965067 0.1256229321 0.0000002905 - H -2.0784384321 1.9072136515 -0.0000798852 - H -2.1044647576 -0.9805311573 1.6804459412 - H -2.1044574629 -0.9806622507 -1.6803737826 - H 1.9251226561 -1.5777488456 -0.0000013158 + C -1.3716451375 -0.0251718880 0.0000003572 + O 1.3058645038 0.1188329980 0.0000003036 + H -2.0793154579 1.9082728118 -0.0000798528 + H -2.1024120138 -0.9790709089 1.6820575898 + H -2.1024046145 -0.9792021937 -1.6819854906 + H 1.9261885599 -1.5737929391 -0.0000013173 } basis=cc-pvdz @@ -41,7 +41,7 @@ Variables initialized (661), CPU time= 0.01 sec Commands initialized (458), CPU time= 0.00 sec, 486 directives. - Default parameters read. Elapsed time= 0.05 sec + Default parameters read. Elapsed time= 0.04 sec Checking input... Passed @@ -56,7 +56,7 @@ ********************************************************************************************************************************** LABEL * Optimization of min3 - Linux-4.4.3/n083(x86_64) 64 bit mpp version DATE: 24-Oct-22 TIME: 15:43:20 + Linux-4.4.3/n090(x86_64) 64 bit mpp version DATE: 06-Nov-21 TIME: 15:39:46 ********************************************************************************************************************************** SHA1: 9e8077add272b0f3cad6f7df79ec5211205f459d @@ -111,23 +111,23 @@ NR ATOM CHARGE X Y Z - 1 C 6.00 -1.372182670 -0.024026450 0.000000342 - 2 O 8.00 1.310696507 0.125622932 0.000000291 - 3 H 1.00 -2.078438432 1.907213651 -0.000079885 - 4 H 1.00 -2.104464758 -0.980531157 1.680445941 - 5 H 1.00 -2.104457463 -0.980662251 -1.680373783 - 6 H 1.00 1.925122656 -1.577748846 -0.000001316 + 1 C 6.00 -1.371645138 -0.025171888 0.000000357 + 2 O 8.00 1.305864504 0.118832998 0.000000304 + 3 H 1.00 -2.079315458 1.908272812 -0.000079853 + 4 H 1.00 -2.102412014 -0.979070909 1.682057590 + 5 H 1.00 -2.102404615 -0.979202194 -1.681985491 + 6 H 1.00 1.926188560 -1.573792939 -0.000001317 Bond lengths in Bohr (Angstrom) - 1-2 2.687049612 1-3 2.056328169 1-4 2.067615952 1-5 2.067615928 2-6 1.810799521 - ( 1.421925414) ( 1.088162001) ( 1.094135239) ( 1.094135226) ( 0.958233837) + 1-2 2.681379363 1-3 2.058884576 1-4 2.067186519 1-5 2.067186404 2-6 1.802715867 + ( 1.418924847) ( 1.089514793) ( 1.093907992) ( 1.093907932) ( 0.953956151) Bond angles - 1-2-6 106.64235207 2-1-3 106.89488333 2-1-4 112.29540023 2-1-5 112.29539911 + 1-2-6 107.04860753 2-1-3 107.02481724 2-1-4 112.19624448 2-1-5 112.19623365 - 3-1-4 108.23182431 3-1-5 108.23166415 4-1-5 108.72670151 + 3-1-4 108.17131653 3-1-5 108.17116509 4-1-5 108.91346063 NUCLEAR CHARGE: 18 NUMBER OF PRIMITIVE AOS: 82 @@ -137,12 +137,12 @@ NUMBER OF VALENCE ORBITALS: 12 ( 12A ) - NUCLEAR REPULSION ENERGY 40.31350537 + NUCLEAR REPULSION ENERGY 40.37676375 Eigenvalues of metric - 1 0.966E-02 0.176E-01 0.368E-01 0.373E-01 0.382E-01 0.474E-01 0.476E-01 0.515E-01 + 1 0.965E-02 0.176E-01 0.368E-01 0.373E-01 0.379E-01 0.473E-01 0.477E-01 0.514E-01 Contracted 2-electron integrals neglected if value below 1.0D-16 @@ -158,7 +158,7 @@ Memory used in sort: 1.25 MW - SORT1 READ 832256. AND WROTE 682148. INTEGRALS IN 2 RECORDS. CPU TIME: 0.00 SEC, REAL TIME: 0.01 SEC + SORT1 READ 832256. AND WROTE 682148. INTEGRALS IN 2 RECORDS. CPU TIME: 0.01 SEC, REAL TIME: 0.01 SEC SORT2 READ 682148. AND WROTE 692076. INTEGRALS IN 24 RECORDS. CPU TIME: 0.01 SEC, REAL TIME: 0.02 SEC FILE SIZES: FILE 1: 8.0 MBYTE, FILE 4: 8.4 MBYTE, TOTAL: 16.4 MBYTE @@ -175,7 +175,7 @@ PROGRAMS * TOTAL INT CPU TIMES * 0.18 0.14 - REAL TIME * 0.39 SEC + REAL TIME * 0.38 SEC DISK USED * 23.34 MB GA USED * 0.00 MB (max) 0.00 MB (current) ********************************************************************************************************************************** @@ -197,42 +197,43 @@ Molecular orbital dump at record 2100.2 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS - 1 0.000D+00 0.000D+00 -115.01411076 164.384341 -0.50614 -0.90332 -0.00000 0 - 2 0.000D+00 0.110D-01 -115.04250928 162.175436 -0.32351 -0.53618 -0.00000 1 - 3 0.205D-01 0.530D-02 -115.04855581 163.196086 -0.40787 -0.61213 -0.00000 2 - 4 0.640D-02 0.112D-02 -115.04902003 163.040486 -0.39738 -0.60103 -0.00000 3 - 5 0.204D-02 0.203D-03 -115.04904119 163.046929 -0.40017 -0.59677 -0.00000 4 - 6 0.435D-03 0.356D-04 -115.04904199 163.047045 -0.40047 -0.59657 -0.00000 5 - 7 0.932D-04 0.738D-05 -115.04904202 163.045861 -0.40060 -0.59641 -0.00000 6 - 8 0.150D-04 0.237D-05 -115.04904203 163.046244 -0.40064 -0.59639 -0.00000 7 - 9 0.500D-05 0.490D-06 -115.04904203 163.046202 -0.40065 -0.59639 -0.00000 6 - 10 0.140D-05 0.862D-07 -115.04904203 163.046201 -0.40065 -0.59639 -0.00000 6 - 11 0.231D-06 0.321D-07 -115.04904203 163.046207 -0.40066 -0.59639 -0.00000 6 - 12 0.572D-07 0.133D-07 -115.04904203 163.046205 -0.40066 -0.59639 -0.00000 7 - 13 0.249D-07 0.293D-08 -115.04904203 163.046205 -0.40066 -0.59639 -0.00000 7 - 14 0.733D-08 0.649D-09 -115.04904203 163.046205 -0.40066 -0.59639 -0.00000 7 - 15 0.168D-08 0.148D-09 -115.04904203 163.046205 -0.40066 -0.59639 -0.00000 7 - 16 0.329D-09 0.445D-10 -115.04904203 163.046205 -0.40066 -0.59639 -0.00000 7 - 17 0.877D-10 0.159D-10 -115.04904203 163.046205 -0.40066 -0.59639 -0.00000 7 - 18 0.408D-10 0.264D-11 -115.04904203 163.046205 -0.40066 -0.59639 -0.00000 0 + 1 0.000D+00 0.000D+00 -115.01445751 164.500188 -0.50054 -0.89469 -0.00000 0 + 2 0.000D+00 0.110D-01 -115.04280009 162.292555 -0.31915 -0.53396 -0.00000 1 + 3 0.205D-01 0.528D-02 -115.04878932 163.310583 -0.40257 -0.60869 -0.00000 2 + 4 0.637D-02 0.112D-02 -115.04924924 163.155488 -0.39204 -0.59805 -0.00000 3 + 5 0.204D-02 0.200D-03 -115.04926982 163.161872 -0.39471 -0.59390 -0.00000 4 + 6 0.430D-03 0.349D-04 -115.04927059 163.161992 -0.39497 -0.59373 -0.00000 5 + 7 0.919D-04 0.720D-05 -115.04927062 163.160824 -0.39509 -0.59357 -0.00000 6 + 8 0.146D-04 0.231D-05 -115.04927063 163.161196 -0.39512 -0.59355 -0.00000 7 + 9 0.489D-05 0.478D-06 -115.04927063 163.161155 -0.39513 -0.59355 -0.00000 6 + 10 0.137D-05 0.829D-07 -115.04927063 163.161154 -0.39514 -0.59355 -0.00000 6 + 11 0.225D-06 0.309D-07 -115.04927063 163.161159 -0.39514 -0.59355 -0.00000 6 + 12 0.554D-07 0.125D-07 -115.04927063 163.161157 -0.39514 -0.59355 -0.00000 7 + 13 0.232D-07 0.279D-08 -115.04927063 163.161157 -0.39514 -0.59355 -0.00000 7 + 14 0.692D-08 0.622D-09 -115.04927063 163.161157 -0.39514 -0.59355 -0.00000 7 + 15 0.161D-08 0.140D-09 -115.04927063 163.161157 -0.39514 -0.59355 -0.00000 7 + 16 0.311D-09 0.418D-10 -115.04927063 163.161157 -0.39514 -0.59355 -0.00000 7 + 17 0.817D-10 0.149D-10 -115.04927063 163.161157 -0.39514 -0.59355 -0.00000 7 + 18 0.382D-10 0.273D-11 -115.04927063 163.161157 -0.39514 -0.59355 -0.00000 7 + 19 0.637D-11 0.551D-12 -115.04927063 163.161157 -0.39514 -0.59355 -0.00000 0 Final occupancy: 9 - !RHF STATE 1.1 Energy -115.049042025515 - Nuclear energy 40.31350537 - One-electron energy -236.88564985 - Two-electron energy 81.52310246 - Virial quotient -1.00088415 - !RHF STATE 1.1 Dipole moment -0.40065635 -0.59638572 -0.00000277 - Dipole moment /Debye -1.01830017 -1.51576202 -0.00000703 + !RHF STATE 1.1 Energy -115.049270625170 + Nuclear energy 40.37676375 + One-electron energy -237.00661312 + Two-electron energy 81.58057875 + Virial quotient -1.00077775 + !RHF STATE 1.1 Dipole moment -0.39513716 -0.59355085 -0.00000279 + Dipole moment /Debye -1.00427270 -1.50855697 -0.00000709 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 - -20.550256 -11.274564 -1.350401 -0.921422 -0.683060 -0.613836 -0.584448 -0.498261 -0.443473 0.184437 + -20.549528 -11.274438 -1.352097 -0.921685 -0.684246 -0.614583 -0.585429 -0.497460 -0.443260 0.184804 11.1 - 0.224831 + 0.225151 ********************************************************************************************************************************** @@ -246,8 +247,8 @@ GEOM BASIS RHF PROGRAMS * TOTAL RHF INT - CPU TIMES * 0.25 0.07 0.14 - REAL TIME * 0.50 SEC + CPU TIMES * 0.26 0.08 0.14 + REAL TIME * 0.49 SEC DISK USED * 23.34 MB GA USED * 0.00 MB (max) 0.00 MB (current) ********************************************************************************************************************************** @@ -279,42 +280,42 @@ Memory could be reduced to 0.96 Mwords without degradation in triples - Integral transformation finished. Total CPU: 0.01 sec, npass= 1 Memory used: 0.66 MW + Integral transformation finished. Total CPU: 0.02 sec, npass= 1 Memory used: 0.66 MW - Reference energy: -115.04904203 + Reference energy: -115.04927063 - MP2 singlet pair energy: -0.21866942 - MP2 triplet pair energy: -0.11987422 - MP2 correlation energy: -0.33854364 - MP2 total energy: -115.38758566 + MP2 singlet pair energy: -0.21845203 + MP2 triplet pair energy: -0.11977971 + MP2 correlation energy: -0.33823174 + MP2 total energy: -115.38750236 - SCS-MP2 correlation energy: -0.33699170 (PS= 1.200000 PT= 0.333333) - SCS-MP2 total energy: -115.38603373 + SCS-MP2 correlation energy: -0.33667203 (PS= 1.200000 PT= 0.333333) + SCS-MP2 total energy: -115.38594266 ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME - 1 1.10733804 -0.36132769 -115.41036972 -0.02278406 -0.01410061 0.91D-03 0.17D-02 1 1 0.04 - 2 1.11585945 -0.36326956 -115.41231158 -0.00194187 -0.00924919 0.20D-04 0.16D-03 2 2 0.07 - 3 1.11774169 -0.36339675 -115.41243878 -0.00012719 -0.00120498 0.95D-05 0.86D-05 3 3 0.11 - 4 1.11825694 -0.36339526 -115.41243729 0.00000149 -0.00025515 0.33D-06 0.67D-06 4 4 0.14 - 5 1.11835483 -0.36339567 -115.41243769 -0.00000040 -0.00003606 0.98D-07 0.49D-07 5 5 0.17 - 6 1.11837369 -0.36339431 -115.41243634 0.00000135 -0.00000434 0.16D-07 0.41D-08 6 6 0.20 - 7 1.11837837 -0.36339390 -115.41243592 0.00000042 -0.00000034 0.20D-08 0.71D-09 6 1 0.24 - 8 1.11837962 -0.36339400 -115.41243602 -0.00000010 0.00000074 0.25D-09 0.70D-10 6 3 0.27 - 9 1.11838067 -0.36339387 -115.41243590 0.00000012 -0.00000038 0.12D-10 0.10D-10 6 2 0.30 - 10 1.11838060 -0.36339388 -115.41243590 -0.00000000 0.00000007 0.11D-11 0.85D-12 6 5 0.34 - 11 1.11838063 -0.36339387 -115.41243590 0.00000000 -0.00000000 0.18D-12 0.49D-13 6 4 0.37 - 12 1.11838062 -0.36339388 -115.41243590 -0.00000000 0.00000001 0.18D-13 0.96D-14 6 1 0.40 - 13 1.11838062 -0.36339388 -115.41243590 -0.00000000 -0.00000000 0.23D-14 0.90D-15 6 6 0.43 - 14 1.11838062 -0.36339388 -115.41243590 0.00000000 -0.00000000 0.22D-15 0.12D-15 6 3 0.46 - 15 1.11838062 -0.36339388 -115.41243590 -0.00000000 -0.00000000 0.24D-16 0.16D-16 6 2 0.50 - 16 1.11838062 -0.36339388 -115.41243590 -0.00000000 -0.00000000 0.54D-17 0.16D-17 6 5 0.53 - 17 1.11838062 -0.36339388 -115.41243590 -0.00000000 -0.00000000 0.50D-18 0.24D-18 6 4 0.56 - 18 1.11838062 -0.36339388 -115.41243590 0.00000000 -0.00000000 0.78D-19 0.40D-19 6 1 0.60 - 19 1.11838062 -0.36339388 -115.41243590 -0.00000000 -0.00000000 0.87D-20 0.41D-20 6 6 0.63 - 20 1.11838062 -0.36339388 -115.41243590 0.00000000 0.00000000 0.12D-20 0.52D-21 6 3 0.66 - - Norm of t1 vector: 0.04169622 S-energy: -0.00000000 T1 diagnostic: 0.00787984 - D1 diagnostic: 0.01754084 + 1 1.10711081 -0.36104315 -115.41031377 -0.02281141 -0.01416338 0.91D-03 0.17D-02 1 1 0.05 + 2 1.11559274 -0.36297799 -115.41224862 -0.00193484 -0.00922139 0.20D-04 0.16D-03 2 2 0.08 + 3 1.11745224 -0.36310393 -115.41237456 -0.00012594 -0.00119253 0.93D-05 0.85D-05 3 3 0.11 + 4 1.11796045 -0.36310244 -115.41237306 0.00000150 -0.00025234 0.32D-06 0.66D-06 4 4 0.14 + 5 1.11805664 -0.36310283 -115.41237346 -0.00000040 -0.00003553 0.95D-07 0.48D-07 5 5 0.17 + 6 1.11807507 -0.36310151 -115.41237214 0.00000132 -0.00000427 0.15D-07 0.40D-08 6 6 0.20 + 7 1.11807962 -0.36310110 -115.41237173 0.00000041 -0.00000034 0.19D-08 0.68D-09 6 1 0.24 + 8 1.11808083 -0.36310120 -115.41237183 -0.00000010 0.00000073 0.25D-09 0.68D-10 6 3 0.27 + 9 1.11808186 -0.36310108 -115.41237171 0.00000012 -0.00000037 0.12D-10 0.10D-10 6 2 0.30 + 10 1.11808179 -0.36310109 -115.41237171 -0.00000000 0.00000007 0.10D-11 0.83D-12 6 5 0.34 + 11 1.11808182 -0.36310108 -115.41237171 0.00000000 -0.00000000 0.18D-12 0.48D-13 6 4 0.37 + 12 1.11808181 -0.36310109 -115.41237171 -0.00000000 0.00000001 0.17D-13 0.93D-14 6 1 0.40 + 13 1.11808181 -0.36310109 -115.41237171 -0.00000000 -0.00000000 0.23D-14 0.87D-15 6 6 0.43 + 14 1.11808181 -0.36310109 -115.41237171 0.00000000 -0.00000000 0.21D-15 0.12D-15 6 3 0.46 + 15 1.11808181 -0.36310109 -115.41237171 -0.00000000 -0.00000000 0.23D-16 0.15D-16 6 2 0.50 + 16 1.11808181 -0.36310109 -115.41237171 -0.00000000 -0.00000000 0.52D-17 0.15D-17 6 5 0.53 + 17 1.11808181 -0.36310109 -115.41237171 -0.00000000 -0.00000000 0.49D-18 0.23D-18 6 4 0.56 + 18 1.11808181 -0.36310109 -115.41237171 0.00000000 -0.00000000 0.77D-19 0.39D-19 6 1 0.59 + 19 1.11808181 -0.36310109 -115.41237171 -0.00000000 -0.00000000 0.83D-20 0.40D-20 6 6 0.63 + 20 1.11808181 -0.36310109 -115.41237171 0.00000000 0.00000000 0.12D-20 0.51D-21 6 3 0.66 + + Norm of t1 vector: 0.04143688 S-energy: -0.00000000 T1 diagnostic: 0.00783083 + D1 diagnostic: 0.01737627 Total CPU time for triples: 0.17 sec @@ -323,25 +324,25 @@ RESULTS ======= - Reference energy -115.049042025515 - CCSD singlet pair energy -0.254611800958 - CCSD triplet pair energy -0.108782075612 - CCSD correlation energy -0.363393876570 + Reference energy -115.049270625170 + CCSD singlet pair energy -0.254340173170 + CCSD triplet pair energy -0.108760911941 + CCSD correlation energy -0.363101085112 - Triples (T) contribution -0.007746546462 - Total correlation energy -0.371140423033 + Triples (T) contribution -0.007714596701 + Total correlation energy -0.370815681813 - CCSD total energy -115.412435902086 - CCSD[T] energy -115.420473173100 - CCSD-T energy -115.420032125679 - !CCSD(T) total energy -115.420182448548 + CCSD total energy -115.412371710282 + CCSD[T] energy -115.420374310606 + CCSD-T energy -115.419937287097 + !CCSD(T) total energy -115.420086306983 Timing summary (sec): STEP CPU(USER) SYS CPU(TOT) WALL - Transformation 0.01 0.01 0.02 0.02 - CCSD iterations 0.65 0.03 0.68 0.73 - Triples 0.17 0.00 0.17 0.17 + Transformation 0.02 0.00 0.02 0.02 + CCSD iterations 0.64 0.04 0.68 0.72 + Triples 0.17 0.01 0.18 0.17 Program statistics: @@ -363,13 +364,13 @@ GEOM BASIS RHF PROGRAMS * TOTAL CCSD(T) RHF INT - CPU TIMES * 1.10 0.84 0.07 0.14 - REAL TIME * 1.44 SEC + CPU TIMES * 1.10 0.84 0.08 0.14 + REAL TIME * 1.42 SEC DISK USED * 24.77 MB GA USED * 0.00 MB (max) 0.00 MB (current) ********************************************************************************************************************************** CCSD(T) RHF-SCF - -115.42018245 -115.04904203 + -115.42008631 -115.04927063 ********************************************************************************************************************************** Variable memory released diff --git a/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/102/input.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/102/input.dat new file mode 100644 index 00000000..60de0ed3 --- /dev/null +++ b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/102/input.dat @@ -0,0 +1,20 @@ +*** Optimization of min3 +memory,1000,m +gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 +geomtyp=xyz + + bohr + geometry = { + 6 + arbitrary comment + C -1.3756634992 -0.0241915408 0.0000003432 + O 1.3125735066 0.1228883948 0.0000002986 + H -2.0783624866 1.9088836705 -0.0000799433 + H -2.1107274759 -0.9799115804 1.6804779768 + H -2.1107205113 -0.9800426313 -1.6804057823 + H 1.9391763064 -1.5777584328 -0.0000013030 +} + +basis=cc-pvdz +{rhf;maxit,200} +{ccsd(t);maxit,200} diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/102/output.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/102/output.dat similarity index 100% rename from Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/102/output.dat rename to examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/102/output.dat diff --git a/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/103/input.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/103/input.dat new file mode 100644 index 00000000..64316cbd --- /dev/null +++ b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/103/input.dat @@ -0,0 +1,20 @@ +*** Optimization of min3 +memory,1000,m +gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 +geomtyp=xyz + + bohr + geometry = { + 6 + arbitrary comment + C -1.3744797604 -0.0243693703 0.0000003568 + O 1.2994613885 0.1185011918 0.0000003014 + H -2.0773706994 1.9103392314 -0.0000798766 + H -2.1072494584 -0.9786354764 1.6834685754 + H -2.1072423636 -0.9787669054 -1.6833964500 + H 1.9431567333 -1.5772007911 -0.0000013170 +} + +basis=cc-pvdz +{rhf;maxit,200} +{ccsd(t);maxit,200} diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/103/output.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/103/output.dat similarity index 100% rename from Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/103/output.dat rename to examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/103/output.dat diff --git a/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/104/input.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/104/input.dat new file mode 100644 index 00000000..105f8d2e --- /dev/null +++ b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/104/input.dat @@ -0,0 +1,20 @@ +*** Optimization of min3 +memory,1000,m +gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 +geomtyp=xyz + + bohr + geometry = { + 6 + arbitrary comment + C -1.3756652008 -0.0241890942 0.0015509254 + O 1.3125716515 0.1228882490 0.0002121559 + H -2.0783626205 1.9088848042 0.0043571425 + H -2.1103663642 -0.9755577560 1.6774749580 + H -2.1110742832 -0.9843991186 -1.6834054742 + H 1.9391726571 -1.5777592044 -0.0001981176 +} + +basis=cc-pvdz +{rhf;maxit,200} +{ccsd(t);maxit,200} diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/104/output.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/104/output.dat similarity index 100% rename from Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/104/output.dat rename to examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/104/output.dat diff --git a/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/105/input.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/105/input.dat new file mode 100644 index 00000000..8418abff --- /dev/null +++ b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/105/input.dat @@ -0,0 +1,20 @@ +*** Optimization of min3 +memory,1000,m +gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 +geomtyp=xyz + + bohr + geometry = { + 6 + arbitrary comment + C -1.3744814457 -0.0243669770 -0.0015511740 + O 1.2994594667 0.1185010291 -0.0002126187 + H -2.0773707691 1.9103397863 -0.0045178250 + H -2.1075989606 -0.9829938304 1.6864678973 + H -2.1068855428 -0.9744105858 -1.6803948169 + H 1.9431530915 -1.5772015421 0.0002001274 +} + +basis=cc-pvdz +{rhf;maxit,200} +{ccsd(t);maxit,200} diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/105/output.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/105/output.dat similarity index 100% rename from Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/105/output.dat rename to examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/105/output.dat diff --git a/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/106/input.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/106/input.dat new file mode 100644 index 00000000..fdbde1fd --- /dev/null +++ b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/106/input.dat @@ -0,0 +1,20 @@ +*** Optimization of min3 +memory,1000,m +gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 +geomtyp=xyz + + bohr + geometry = { + 6 + arbitrary comment + C -1.3754440024 -0.0257081272 0.0000003721 + O 1.3115340499 0.1225200033 0.0000003051 + H -2.0788074345 1.9149172047 -0.0000802784 + H -2.1101473058 -0.9819739530 1.6765956706 + H -2.1101403427 -0.9821045199 -1.6765231812 + H 1.9392808755 -1.5777827280 -0.0000012982 +} + +basis=cc-pvdz +{rhf;maxit,200} +{ccsd(t);maxit,200} diff --git a/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/106/output.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/106/output.dat new file mode 100644 index 00000000..32eaf89c --- /dev/null +++ b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/106/output.dat @@ -0,0 +1,381 @@ + + Primary working directories : /tmp/601555.106.gen4.q + Secondary working directories : /tmp/601555.106.gen4.q + Wavefunction directory : /home/vulcan/mel64643/wfu/ + Main file repository : /tmp/601555.106.gen4.q/ + + ARCHNAME : Linux/x86_64 + FC : /opt/intel/compilers_and_libraries_2016.1.150/linux/bin/intel64/ifort + FCVERSION : 16.0.1 + BLASLIB : -mkl + id : ccgc + + Nodes nprocs + n046 1 + ga_uses_ma=false, calling ma_init with nominal heap. + GA-space will be limited to 8.0 MW (determined by -G option) + + Using customized tuning parameters: mindgm=10; mindgv=16; mindgc=4; mindgr=1; noblas=0; mincuda=1000; minvec=7 + default implementation of scratch files=df + + ***,Optimization of min3 + memory,1000,m + gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 + geomtyp=xyz + + bohr + geometry = { + 6 + arbitrary comment + C -1.3754440024 -0.0257081272 0.0000003721 + O 1.3115340499 0.1225200033 0.0000003051 + H -2.0788074345 1.9149172047 -0.0000802784 + H -2.1101473058 -0.9819739530 1.6765956706 + H -2.1101403427 -0.9821045199 -1.6765231812 + H 1.9392808755 -1.5777827280 -0.0000012982 + } + + basis=cc-pvdz + {rhf;maxit,200} + {ccsd(t);maxit,200} + + Variables initialized (661), CPU time= 0.00 sec + Commands initialized (458), CPU time= 0.00 sec, 486 directives. + Default parameters read. Elapsed time= 0.06 sec + + Checking input... + Passed +1 + + + *** PROGRAM SYSTEM MOLPRO *** + Copyright, University College Cardiff Consultants Limited, 2008 + + Version 2010.1 linked May 16 2016 07:17:05 + + + ********************************************************************************************************************************** + LABEL * Optimization of min3 + Linux-4.4.3/n046(x86_64) 64 bit mpp version DATE: 06-Nov-21 TIME: 15:40:01 + ********************************************************************************************************************************** + + SHA1: 9e8077add272b0f3cad6f7df79ec5211205f459d + ********************************************************************************************************************************** + + THRESHOLDS: + + ZERO = 1.00D-12 ONEINT = 1.00D-16 TWOINT = 1.00D-16 PREFAC = 1.00D-14 LOCALI = 1.00D-09 EORDER = 1.00D-04 + ENERGY = 1.00D-12 ETEST = 0.00D+00 EDENS = 0.00D+00 THRDEDEF= 1.00D-06 GRADIENT= 1.00D-02 STEP = 1.00D-03 + ORBITAL = 1.00D-10 CIVEC = 1.00D-05 COEFF = 1.00D-04 PRINTCI = 5.00D-02 PUNCHCI = 9.90D+01 OPTGRAD = 1.00D-06 + OPTENERG= 1.00D-06 OPTSTEP = 3.00D-04 THRGRAD = 1.00D-10 COMPRESS= 1.00D-13 VARMIN = 1.00D-07 VARMAX = 1.00D-03 + THRDOUB = 0.00D+00 THRDIV = 1.00D-05 THRRED = 1.00D-07 THRPSP = 1.00D+00 THRDC = 1.00D-10 THRCS = 1.00D-10 + THRNRM = 1.00D-08 THREQ = 0.00D+00 THRDE = 1.00D+00 THRREF = 1.00D-05 SPARFAC = 1.00D+00 THRDLP = 1.00D-07 + THRDIA = 1.00D-10 THRDLS = 1.00D-07 THRGPS = 0.00D+00 THRKEX = 0.00D+00 THRDIS = 2.00D-01 THRVAR = 1.00D-10 + THRLOC = 1.00D-06 THRGAP = 1.00D-06 THRLOCT = -1.00D+00 THRGAPT = -1.00D+00 THRORB = 1.00D-06 THRMLTP = 0.00D+00 + THRCPQCI= 1.00D-10 KEXTA = 0.00D+00 THRCOARS= 0.00D+00 SYMTOL = 1.00D-06 GRADTOL = 1.00D-06 THROVL = 1.00D-08 + THRORTH = 1.00D-08 GRID = 1.00D-06 GRIDMAX = 1.00D-03 DTMAX = 0.00D+00 + + SETTING GEOMTYP = XYZ + ZUNIT=BOHR + + + Variable memory set to 1000000000 words, buffer space 230000 words + + SETTING BASIS = CC-PVDZ + + + Recomputing integrals since basis changed + + + Using spherical harmonics + + Library entry C S cc-pVDZ selected for orbital group 1 + Library entry C P cc-pVDZ selected for orbital group 1 + Library entry C D cc-pVDZ selected for orbital group 1 + Library entry O S cc-pVDZ selected for orbital group 2 + Library entry O P cc-pVDZ selected for orbital group 2 + Library entry O D cc-pVDZ selected for orbital group 2 + Library entry H S cc-pVDZ selected for orbital group 3 + Library entry H P cc-pVDZ selected for orbital group 3 + +1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 + + Geometry written to block 1 of record 700 + + + Point group C1 + + + + ATOMIC COORDINATES + + NR ATOM CHARGE X Y Z + + 1 C 6.00 -1.375444002 -0.025708127 0.000000372 + 2 O 8.00 1.311534050 0.122520003 0.000000305 + 3 H 1.00 -2.078807434 1.914917205 -0.000080278 + 4 H 1.00 -2.110147306 -0.981973953 1.676595671 + 5 H 1.00 -2.110140343 -0.982104520 -1.676523181 + 6 H 1.00 1.939280875 -1.577782728 -0.000001298 + + Bond lengths in Bohr (Angstrom) + + 1-2 2.691063476 1-3 2.064157650 1-4 2.065237291 1-5 2.065237032 2-6 1.812483229 + ( 1.424049460) ( 1.092305184) ( 1.092876506) ( 1.092876368) ( 0.959124816) + + Bond angles + + 1-2-6 107.10645717 2-1-3 106.76508301 2-1-4 112.37779280 2-1-5 112.37780044 + + 3-1-4 108.30825848 3-1-5 108.30808884 4-1-5 108.54433232 + + NUCLEAR CHARGE: 18 + NUMBER OF PRIMITIVE AOS: 82 + NUMBER OF SYMMETRY AOS: 80 + NUMBER OF CONTRACTIONS: 48 ( 48A ) + NUMBER OF CORE ORBITALS: 2 ( 2A ) + NUMBER OF VALENCE ORBITALS: 12 ( 12A ) + + + NUCLEAR REPULSION ENERGY 40.26202713 + + + Eigenvalues of metric + + 1 0.968E-02 0.177E-01 0.370E-01 0.372E-01 0.383E-01 0.474E-01 0.476E-01 0.520E-01 + + + Contracted 2-electron integrals neglected if value below 1.0D-16 + AO integral compression algorithm 1 Integral accuracy 1.0D-16 + + 6.291 MB (compressed) written to integral file ( 98.3%) + + Node minimum: 6.291 MB, node maximum: 6.291 MB + + + NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 692076. BUFFER LENGTH: 32768 + NUMBER OF SEGMENTS: 1 SEGMENT LENGTH: 692076 RECORD LENGTH: 524288 + + Memory used in sort: 1.25 MW + + SORT1 READ 832256. AND WROTE 682148. INTEGRALS IN 2 RECORDS. CPU TIME: 0.01 SEC, REAL TIME: 0.01 SEC + SORT2 READ 682148. AND WROTE 692076. INTEGRALS IN 24 RECORDS. CPU TIME: 0.02 SEC, REAL TIME: 0.02 SEC + + FILE SIZES: FILE 1: 8.0 MBYTE, FILE 4: 8.4 MBYTE, TOTAL: 16.4 MBYTE + + OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 + + + ********************************************************************************************************************************** + DATASETS * FILE NREC LENGTH (MB) RECORD NAMES + 1 19 8.03 500 610 700 900 950 970 1000 129 960 1100 + VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S + 1400 1410 1200 1210 1080 1600 1650 1300 1700 + T V H0 H01 AOSYM SMH MOLCAS ERIS OPER + + PROGRAMS * TOTAL INT + CPU TIMES * 0.30 0.26 + REAL TIME * 0.51 SEC + DISK USED * 23.34 MB + GA USED * 0.00 MB (max) 0.00 MB (current) + ********************************************************************************************************************************** + +1PROGRAM * RHF-SCF (CLOSED SHELL) Authors: W. Meyer, H.-J. Werner + + + NUMBER OF ELECTRONS: 9+ 9- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet + CONVERGENCE THRESHOLDS: 1.00E-10 (Density) 1.00E-13 (Energy) + MAX. NUMBER OF ITERATIONS: 200 + INTERPOLATION TYPE: DIIS + INTERPOLATION STEPS: 2 (START) 1 (STEP) + LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) + + + + Orbital guess generated from atomic densities. Full valence occupancy: 14 + + Molecular orbital dump at record 2100.2 + + ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS + 1 0.000D+00 0.000D+00 -115.01408042 164.293515 -0.50413 -0.90200 -0.00000 0 + 2 0.000D+00 0.110D-01 -115.04243099 162.083903 -0.32243 -0.53743 -0.00000 1 + 3 0.205D-01 0.531D-02 -115.04849153 163.105715 -0.40681 -0.61339 -0.00000 2 + 4 0.640D-02 0.112D-02 -115.04895588 162.950178 -0.39641 -0.60255 -0.00000 3 + 5 0.204D-02 0.202D-03 -115.04897701 162.956540 -0.39920 -0.59837 -0.00000 4 + 6 0.434D-03 0.355D-04 -115.04897781 162.956662 -0.39950 -0.59819 -0.00000 5 + 7 0.932D-04 0.738D-05 -115.04897784 162.955475 -0.39963 -0.59803 -0.00000 6 + 8 0.151D-04 0.237D-05 -115.04897785 162.955858 -0.39966 -0.59801 -0.00000 7 + 9 0.503D-05 0.490D-06 -115.04897785 162.955817 -0.39968 -0.59801 -0.00000 6 + 10 0.141D-05 0.861D-07 -115.04897785 162.955815 -0.39968 -0.59801 -0.00000 6 + 11 0.232D-06 0.322D-07 -115.04897785 162.955821 -0.39968 -0.59801 -0.00000 6 + 12 0.579D-07 0.133D-07 -115.04897785 162.955819 -0.39968 -0.59801 -0.00000 7 + 13 0.247D-07 0.297D-08 -115.04897785 162.955819 -0.39968 -0.59801 -0.00000 7 + 14 0.742D-08 0.649D-09 -115.04897785 162.955819 -0.39968 -0.59801 -0.00000 7 + 15 0.167D-08 0.149D-09 -115.04897785 162.955819 -0.39968 -0.59801 -0.00000 7 + 16 0.331D-09 0.445D-10 -115.04897785 162.955819 -0.39968 -0.59801 -0.00000 7 + 17 0.871D-10 0.160D-10 -115.04897785 162.955819 -0.39968 -0.59801 -0.00000 7 + 18 0.411D-10 0.290D-11 -115.04897785 162.955819 -0.39968 -0.59801 -0.00000 7 + 19 0.683D-11 0.644D-12 -115.04897785 162.955819 -0.39968 -0.59801 -0.00000 7 + 20 0.161D-11 0.283D-12 -115.04897785 162.955819 -0.39968 -0.59801 -0.00000 7 + 21 0.511D-12 0.716D-13 -115.04897785 162.955819 -0.39968 -0.59801 -0.00000 7 + 22 0.168D-12 0.214D-13 -115.04897785 162.955819 -0.39968 -0.59801 -0.00000 7 + 23 0.660D-13 0.100D-13 -115.04897785 162.955819 -0.39968 -0.59801 -0.00000 8 + 24 0.249D-13 0.824D-14 -115.04897785 162.955819 -0.39968 -0.59801 -0.00000 0 + + Final occupancy: 9 + + !RHF STATE 1.1 Energy -115.048977845587 + Nuclear energy 40.26202713 + One-electron energy -236.78891462 + Two-electron energy 81.47790964 + Virial quotient -1.00096909 + !RHF STATE 1.1 Dipole moment -0.39968032 -0.59800641 -0.00000274 + Dipole moment /Debye -1.01581952 -1.51988114 -0.00000696 + + Orbital energies: + + 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 + -20.550168 -11.274960 -1.349086 -0.921393 -0.682613 -0.613411 -0.583454 -0.497847 -0.443615 0.184515 + + 11.1 + 0.224408 + + + ********************************************************************************************************************************** + DATASETS * FILE NREC LENGTH (MB) RECORD NAMES + 1 19 8.03 500 610 700 900 950 970 1000 129 960 1100 + VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S + 1400 1410 1200 1210 1080 1600 1650 1300 1700 + T V H0 H01 AOSYM SMH MOLCAS ERIS OPER + + 2 3 0.39 700 1000 2100 + GEOM BASIS RHF + + PROGRAMS * TOTAL RHF INT + CPU TIMES * 0.42 0.12 0.26 + REAL TIME * 0.68 SEC + DISK USED * 23.34 MB + GA USED * 0.00 MB (max) 0.00 MB (current) + ********************************************************************************************************************************** + + +1PROGRAM * CCSD (Closed-shell coupled cluster) Authors: C. Hampel, H.-J. Werner, 1991, M. Deegan, P.J. Knowles, 1992 + + + Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-12 + + CCSD(T) terms to be evaluated (factor= 1.000) + + + Number of core orbitals: 2 ( 2 ) + Number of closed-shell orbitals: 7 ( 7 ) + Number of external orbitals: 39 ( 39 ) + + Molecular orbitals read from record 2100.2 Type=RHF/CANONICAL (state 1.1) + + Number of N-1 electron functions: 7 + Number of N-2 electron functions: 28 + Number of singly external CSFs: 273 + Number of doubly external CSFs: 37401 + Total number of CSFs: 37675 + + Length of J-op integral file: 0.00 MB + Length of K-op integral file: 0.19 MB + Length of 3-ext integral record: 0.00 MB + + Memory could be reduced to 0.96 Mwords without degradation in triples + + Integral transformation finished. Total CPU: 0.02 sec, npass= 1 Memory used: 0.66 MW + + Reference energy: -115.04897785 + + MP2 singlet pair energy: -0.21873773 + MP2 triplet pair energy: -0.11986699 + MP2 correlation energy: -0.33860472 + MP2 total energy: -115.38758257 + + SCS-MP2 correlation energy: -0.33706918 (PS= 1.200000 PT= 0.333333) + SCS-MP2 total energy: -115.38604703 + + ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME + 1 1.10743894 -0.36139592 -115.41037376 -0.02279120 -0.01409360 0.92D-03 0.17D-02 1 1 0.06 + 2 1.11598346 -0.36334329 -115.41232113 -0.00194737 -0.00926278 0.20D-04 0.16D-03 2 2 0.10 + 3 1.11787679 -0.36347147 -115.41244932 -0.00012819 -0.00121047 0.96D-05 0.87D-05 3 3 0.14 + 4 1.11839572 -0.36347006 -115.41244790 0.00000141 -0.00025641 0.34D-06 0.68D-06 4 4 0.17 + 5 1.11849479 -0.36347046 -115.41244831 -0.00000040 -0.00003636 0.10D-06 0.50D-07 5 5 0.21 + 6 1.11851401 -0.36346909 -115.41244693 0.00000137 -0.00000439 0.16D-07 0.41D-08 6 6 0.25 + 7 1.11851879 -0.36346866 -115.41244651 0.00000042 -0.00000035 0.20D-08 0.72D-09 6 1 0.29 + 8 1.11852006 -0.36346877 -115.41244661 -0.00000010 0.00000075 0.26D-09 0.73D-10 6 3 0.33 + 9 1.11852114 -0.36346864 -115.41244649 0.00000013 -0.00000039 0.13D-10 0.10D-10 6 2 0.37 + 10 1.11852106 -0.36346864 -115.41244649 -0.00000000 0.00000007 0.11D-11 0.88D-12 6 5 0.41 + 11 1.11852110 -0.36346864 -115.41244649 0.00000000 -0.00000000 0.19D-12 0.51D-13 6 4 0.45 + 12 1.11852108 -0.36346864 -115.41244649 -0.00000000 0.00000001 0.19D-13 0.10D-13 6 1 0.49 + 13 1.11852108 -0.36346864 -115.41244649 -0.00000000 -0.00000000 0.24D-14 0.94D-15 6 6 0.53 + 14 1.11852108 -0.36346864 -115.41244649 0.00000000 -0.00000000 0.22D-15 0.12D-15 6 3 0.56 + 15 1.11852108 -0.36346864 -115.41244649 -0.00000000 -0.00000000 0.25D-16 0.16D-16 6 2 0.60 + 16 1.11852108 -0.36346864 -115.41244649 -0.00000000 -0.00000000 0.56D-17 0.16D-17 6 5 0.64 + 17 1.11852108 -0.36346864 -115.41244649 -0.00000000 -0.00000000 0.53D-18 0.25D-18 6 4 0.68 + 18 1.11852108 -0.36346864 -115.41244649 0.00000000 -0.00000000 0.82D-19 0.42D-19 6 1 0.72 + 19 1.11852108 -0.36346864 -115.41244649 -0.00000000 -0.00000000 0.92D-20 0.43D-20 6 6 0.76 + 20 1.11852108 -0.36346864 -115.41244649 0.00000000 0.00000000 0.13D-20 0.55D-21 6 3 0.80 + + Norm of t1 vector: 0.04179424 S-energy: -0.00000000 T1 diagnostic: 0.00789837 + D1 diagnostic: 0.01766271 + + + Total CPU time for triples: 0.20 sec + + + RESULTS + ======= + + Reference energy -115.048977845587 + CCSD singlet pair energy -0.254717701060 + CCSD triplet pair energy -0.108750943406 + CCSD correlation energy -0.363468644467 + + Triples (T) contribution -0.007755003892 + Total correlation energy -0.371223648358 + + CCSD total energy -115.412446490053 + CCSD[T] energy -115.420493211640 + CCSD-T energy -115.420050665686 + !CCSD(T) total energy -115.420201493945 + + Timing summary (sec): + + STEP CPU(USER) SYS CPU(TOT) WALL + Transformation 0.02 0.01 0.03 0.03 + CCSD iterations 0.78 0.05 0.83 0.87 + Triples 0.20 0.00 0.20 0.21 + + Program statistics: + + Available memory in ccsd: 999999704 + Min. memory needed in ccsd: 136801 + Max. memory used in ccsd: 163198 + Max. memory used in cckext: 182024 (20 integral passes) + + + + ********************************************************************************************************************************** + DATASETS * FILE NREC LENGTH (MB) RECORD NAMES + 1 20 10.56 500 610 700 900 950 970 1000 129 960 1100 + VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S + 1400 1410 1200 1210 1080 1600 1650 1300 1700 1380 + T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP + + 2 3 0.39 700 1000 2100 + GEOM BASIS RHF + + PROGRAMS * TOTAL CCSD(T) RHF INT + CPU TIMES * 1.43 1.01 0.12 0.26 + REAL TIME * 1.81 SEC + DISK USED * 24.77 MB + GA USED * 0.00 MB (max) 0.00 MB (current) + ********************************************************************************************************************************** + + CCSD(T) RHF-SCF + -115.42020149 -115.04897785 + ********************************************************************************************************************************** + Variable memory released diff --git a/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/107/input.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/107/input.dat new file mode 100644 index 00000000..26938a23 --- /dev/null +++ b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/107/input.dat @@ -0,0 +1,20 @@ +*** Optimization of min3 +memory,1000,m +gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 +geomtyp=xyz + + bohr + geometry = { + 6 + arbitrary comment + C -1.3747053613 -0.0228595412 0.0000003285 + O 1.3004919865 0.1188751000 0.0000002947 + H -2.0769202889 1.9043015607 -0.0000795416 + H -2.1078243271 -0.9765688245 1.6873531645 + H -2.1078172302 -0.9767007376 -1.6872813341 + H 1.9430510609 -1.5771796773 -0.0000013220 +} + +basis=cc-pvdz +{rhf;maxit,200} +{ccsd(t);maxit,200} diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/19/output.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/107/output.dat similarity index 100% rename from Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/19/output.dat rename to examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/107/output.dat diff --git a/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/108/input.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/108/input.dat new file mode 100644 index 00000000..891970ec --- /dev/null +++ b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/108/input.dat @@ -0,0 +1,20 @@ +*** Optimization of min3 +memory,1000,m +gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 +geomtyp=xyz + + bohr + geometry = { + 6 + arbitrary comment + C -1.3765618792 -0.0242353267 0.0000003417 + O 1.3111293319 0.1224030967 0.0000002983 + H -2.0786473582 1.9040797564 -0.0000797406 + H -2.1098922946 -0.9769979758 1.6755528907 + H -2.1098853070 -0.9771286357 -1.6754808980 + H 1.9401333471 -1.5782530349 -0.0000013022 +} + +basis=cc-pvdz +{rhf;maxit,200} +{ccsd(t);maxit,200} diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/17/output.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/108/output.dat similarity index 100% rename from Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/17/output.dat rename to examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/108/output.dat diff --git a/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/109/input.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/109/input.dat new file mode 100644 index 00000000..60b6753c --- /dev/null +++ b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/109/input.dat @@ -0,0 +1,20 @@ +*** Optimization of min3 +memory,1000,m +gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 +geomtyp=xyz + + bohr + geometry = { + 6 + arbitrary comment + C -1.3735862622 -0.0243251061 0.0000003583 + O 1.3009008214 0.1189930037 0.0000003017 + H -2.0770915471 1.9151425460 -0.0000800791 + H -2.1080770841 -0.9815462134 1.6883998436 + H -2.1080700118 -0.9816780342 -1.6883275167 + H 1.9421999237 -1.5767183160 -0.0000013178 +} + +basis=cc-pvdz +{rhf;maxit,200} +{ccsd(t);maxit,200} diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/99/output.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/109/output.dat similarity index 100% rename from Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/99/output.dat rename to examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/109/output.dat diff --git a/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/11/input.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/11/input.dat new file mode 100644 index 00000000..b1dde29c --- /dev/null +++ b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/11/input.dat @@ -0,0 +1,20 @@ +*** Optimization of min3 +memory,1000,m +gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 +geomtyp=xyz + + bohr + geometry = { + 6 + arbitrary comment + C -1.3759031267 -0.0228410742 0.0000002699 + O 1.3078008715 0.1153141672 0.0000003324 + H -2.0791302047 1.9096986407 -0.0000798881 + H -2.1083570860 -0.9792478853 1.6818797793 + H -2.1083499781 -0.9793791412 -1.6818075844 + H 1.9402153641 -1.5736768271 -0.0000013191 +} + +basis=cc-pvdz +{rhf;maxit,200} +{ccsd(t);maxit,200} diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/11/output.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/11/output.dat similarity index 100% rename from Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/11/output.dat rename to examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/11/output.dat diff --git a/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/110/input.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/110/input.dat new file mode 100644 index 00000000..e3743cd2 --- /dev/null +++ b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/110/input.dat @@ -0,0 +1,20 @@ +*** Optimization of min3 +memory,1000,m +gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 +geomtyp=xyz + + bohr + geometry = { + 6 + arbitrary comment + C -1.3756605398 -0.0241934375 0.0008267528 + O 1.3125753899 0.1228872792 -0.0015494333 + H -2.0783649679 1.9088796926 0.0008451666 + H -2.1173872827 -0.9786070827 1.6825565421 + H -2.1040631056 -0.9813406738 -1.6783056452 + H 1.9391763462 -1.5777578978 -0.0043817929 +} + +basis=cc-pvdz +{rhf;maxit,200} +{ccsd(t);maxit,200} diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/110/output.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/110/output.dat similarity index 100% rename from Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/110/output.dat rename to examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/110/output.dat diff --git a/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/111/input.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/111/input.dat new file mode 100644 index 00000000..d0e5fbaf --- /dev/null +++ b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/111/input.dat @@ -0,0 +1,20 @@ +*** Optimization of min3 +memory,1000,m +gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 +geomtyp=xyz + + bohr + geometry = { + 6 + arbitrary comment + C -1.3744767861 -0.0243712824 -0.0008207545 + O 1.2994632584 0.1185000730 0.0015435984 + H -2.0773737073 1.9103352436 -0.0010061322 + H -2.1005888725 -0.9799363447 1.6813663019 + H -2.1139048137 -0.9774596120 -1.6854774893 + H 1.9431567613 -1.5772001975 0.0043860657 +} + +basis=cc-pvdz +{rhf;maxit,200} +{ccsd(t);maxit,200} diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/111/output.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/111/output.dat similarity index 100% rename from Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/111/output.dat rename to examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/111/output.dat diff --git a/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/112/input.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/112/input.dat new file mode 100644 index 00000000..396285ef --- /dev/null +++ b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/112/input.dat @@ -0,0 +1,20 @@ +*** Optimization of min3 +memory,1000,m +gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 +geomtyp=xyz + + bohr + geometry = { + 6 + arbitrary comment + C -1.3751080433 -0.0250463829 0.0000003456 + O 1.3105030503 0.1234346013 0.0000002889 + H -2.0701333299 1.9070989059 -0.0000799337 + H -2.1133276621 -0.9815499155 1.6795046128 + H -2.1133211279 -0.9816809001 -1.6794323969 + H 1.9376629529 -1.5723884287 -0.0000013266 +} + +basis=cc-pvdz +{rhf;maxit,200} +{ccsd(t);maxit,200} diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/115/output.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/112/output.dat similarity index 100% rename from Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/115/output.dat rename to examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/112/output.dat diff --git a/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/113/input.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/113/input.dat new file mode 100644 index 00000000..b64b77b0 --- /dev/null +++ b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/113/input.dat @@ -0,0 +1,20 @@ +*** Optimization of min3 +memory,1000,m +gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 +geomtyp=xyz + + bohr + geometry = { + 6 + arbitrary comment + C -1.3750347467 -0.0235105085 0.0000003539 + O 1.3015297475 0.1179535123 0.0000003108 + H -2.0856088195 1.9121012903 -0.0000798852 + H -2.1046580193 -0.9769819064 1.6844306501 + H -2.1046504934 -0.9771134004 -1.6843585463 + H 1.9446981714 -1.5825811074 -0.0000012934 +} + +basis=cc-pvdz +{rhf;maxit,200} +{ccsd(t);maxit,200} diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/23/output.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/113/output.dat similarity index 56% rename from Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/23/output.dat rename to examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/113/output.dat index 216273c4..fcb04282 100644 --- a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/23/output.dat +++ b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/113/output.dat @@ -1,8 +1,8 @@ - Primary working directories : /tmp/795519.23.gen6.q - Secondary working directories : /tmp/795519.23.gen6.q + Primary working directories : /tmp/601555.113.gen4.q + Secondary working directories : /tmp/601555.113.gen4.q Wavefunction directory : /home/vulcan/mel64643/wfu/ - Main file repository : /tmp/795519.23.gen6.q/ + Main file repository : /tmp/601555.113.gen4.q/ ARCHNAME : Linux/x86_64 FC : /opt/intel/compilers_and_libraries_2016.1.150/linux/bin/intel64/ifort @@ -11,7 +11,7 @@ id : ccgc Nodes nprocs - n077 1 + n051 1 ga_uses_ma=false, calling ma_init with nominal heap. GA-space will be limited to 8.0 MW (determined by -G option) @@ -27,12 +27,12 @@ geometry = { 6 arbitrary comment - C -1.3753027622 -0.0226309845 0.0000002749 - O 1.3040100143 0.1204752333 0.0000002394 - H -2.0695489262 1.9075853197 -0.0000798833 - H -2.1112851097 -0.9817026713 1.6807880725 - H -2.1112782906 -0.9818338136 -1.6807157486 - H 1.9396809145 -1.5720252036 -0.0000013648 + C -1.3750347467 -0.0235105085 0.0000003539 + O 1.3015297475 0.1179535123 0.0000003108 + H -2.0856088195 1.9121012903 -0.0000798852 + H -2.1046580193 -0.9769819064 1.6844306501 + H -2.1046504934 -0.9771134004 -1.6843585463 + H 1.9446981714 -1.5825811074 -0.0000012934 } basis=cc-pvdz @@ -41,7 +41,7 @@ Variables initialized (661), CPU time= 0.00 sec Commands initialized (458), CPU time= 0.01 sec, 486 directives. - Default parameters read. Elapsed time= 0.05 sec + Default parameters read. Elapsed time= 0.04 sec Checking input... Passed @@ -56,7 +56,7 @@ ********************************************************************************************************************************** LABEL * Optimization of min3 - Linux-4.4.3/n077(x86_64) 64 bit mpp version DATE: 24-Oct-22 TIME: 15:41:06 + Linux-4.4.3/n051(x86_64) 64 bit mpp version DATE: 06-Nov-21 TIME: 15:40:01 ********************************************************************************************************************************** SHA1: 9e8077add272b0f3cad6f7df79ec5211205f459d @@ -111,23 +111,23 @@ NR ATOM CHARGE X Y Z - 1 C 6.00 -1.375302762 -0.022630984 0.000000275 - 2 O 8.00 1.304010014 0.120475233 0.000000239 - 3 H 1.00 -2.069548926 1.907585320 -0.000079883 - 4 H 1.00 -2.111285110 -0.981702671 1.680788072 - 5 H 1.00 -2.111278291 -0.981833814 -1.680715749 - 6 H 1.00 1.939680915 -1.572025204 -0.000001365 + 1 C 6.00 -1.375034747 -0.023510508 0.000000354 + 2 O 8.00 1.301529748 0.117953512 0.000000311 + 3 H 1.00 -2.085608819 1.912101290 -0.000079885 + 4 H 1.00 -2.104658019 -0.976981906 1.684430650 + 5 H 1.00 -2.104650493 -0.977113400 -1.684358546 + 6 H 1.00 1.944698171 -1.582581107 -0.000001293 Bond lengths in Bohr (Angstrom) - 1-2 2.683131816 1-3 2.051271002 1-4 2.070395164 1-5 2.070395227 2-6 1.807936731 - ( 1.419852206) ( 1.085485864) ( 1.095605935) ( 1.095605968) ( 0.956718913) + 1-2 2.680300274 1-3 2.061918659 1-4 2.068517162 1-5 2.068516985 2-6 1.818098901 + ( 1.418353818) ( 1.091120361) ( 1.094612139) ( 1.094612045) ( 0.962096502) Bond angles - 1-2-6 107.52787061 2-1-3 106.72492405 2-1-4 112.31385519 2-1-5 112.31385869 + 1-2-6 107.69196183 2-1-3 107.13304320 2-1-4 112.12103119 2-1-5 112.12101436 - 3-1-4 108.39793272 3-1-5 108.39776743 4-1-5 108.54482449 + 3-1-4 108.13058401 3-1-5 108.13043805 4-1-5 109.03652175 NUCLEAR CHARGE: 18 NUMBER OF PRIMITIVE AOS: 82 @@ -137,12 +137,12 @@ NUMBER OF VALENCE ORBITALS: 12 ( 12A ) - NUCLEAR REPULSION ENERGY 40.34429729 + NUCLEAR REPULSION ENERGY 40.32296930 Eigenvalues of metric - 1 0.965E-02 0.176E-01 0.367E-01 0.375E-01 0.378E-01 0.476E-01 0.477E-01 0.513E-01 + 1 0.966E-02 0.177E-01 0.369E-01 0.374E-01 0.384E-01 0.473E-01 0.479E-01 0.520E-01 Contracted 2-electron integrals neglected if value below 1.0D-16 @@ -174,8 +174,8 @@ T V H0 H01 AOSYM SMH MOLCAS ERIS OPER PROGRAMS * TOTAL INT - CPU TIMES * 0.19 0.15 - REAL TIME * 0.39 SEC + CPU TIMES * 0.23 0.19 + REAL TIME * 0.42 SEC DISK USED * 23.34 MB GA USED * 0.00 MB (max) 0.00 MB (current) ********************************************************************************************************************************** @@ -197,42 +197,46 @@ Molecular orbital dump at record 2100.2 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS - 1 0.000D+00 0.000D+00 -115.01437680 164.451799 -0.49385 -0.89891 -0.00000 0 - 2 0.000D+00 0.110D-01 -115.04271929 162.234960 -0.31517 -0.53412 -0.00000 1 - 3 0.205D-01 0.529D-02 -115.04872369 163.258196 -0.39862 -0.60861 -0.00000 2 - 4 0.638D-02 0.112D-02 -115.04918513 163.102366 -0.38838 -0.59746 -0.00000 3 - 5 0.204D-02 0.201D-03 -115.04920586 163.108731 -0.39115 -0.59313 -0.00000 4 - 6 0.431D-03 0.351D-04 -115.04920664 163.108912 -0.39143 -0.59291 -0.00000 5 - 7 0.924D-04 0.728D-05 -115.04920666 163.107720 -0.39156 -0.59275 -0.00000 6 - 8 0.148D-04 0.235D-05 -115.04920667 163.108095 -0.39159 -0.59272 -0.00000 7 - 9 0.498D-05 0.481D-06 -115.04920667 163.108055 -0.39160 -0.59272 -0.00000 6 - 10 0.138D-05 0.844D-07 -115.04920667 163.108054 -0.39161 -0.59272 -0.00000 6 - 11 0.228D-06 0.315D-07 -115.04920667 163.108060 -0.39161 -0.59272 -0.00000 6 - 12 0.569D-07 0.129D-07 -115.04920667 163.108058 -0.39161 -0.59272 -0.00000 7 - 13 0.240D-07 0.291D-08 -115.04920667 163.108058 -0.39161 -0.59272 -0.00000 7 - 14 0.723D-08 0.630D-09 -115.04920667 163.108058 -0.39161 -0.59272 -0.00000 7 - 15 0.161D-08 0.144D-09 -115.04920667 163.108058 -0.39161 -0.59272 -0.00000 7 - 16 0.319D-09 0.431D-10 -115.04920667 163.108058 -0.39161 -0.59272 -0.00000 7 - 17 0.829D-10 0.154D-10 -115.04920667 163.108058 -0.39161 -0.59272 -0.00000 7 - 18 0.395D-10 0.257D-11 -115.04920667 163.108058 -0.39161 -0.59272 -0.00000 0 + 1 0.000D+00 0.000D+00 -115.01422676 164.431313 -0.48623 -0.90031 -0.00000 0 + 2 0.000D+00 0.110D-01 -115.04260277 162.201992 -0.31102 -0.53597 -0.00000 1 + 3 0.205D-01 0.530D-02 -115.04862882 163.230837 -0.39424 -0.61095 -0.00000 2 + 4 0.639D-02 0.112D-02 -115.04909337 163.073943 -0.38452 -0.59979 -0.00000 3 + 5 0.204D-02 0.202D-03 -115.04911445 163.080430 -0.38744 -0.59549 -0.00000 4 + 6 0.433D-03 0.356D-04 -115.04911526 163.080590 -0.38778 -0.59528 -0.00000 5 + 7 0.933D-04 0.742D-05 -115.04911529 163.079402 -0.38793 -0.59511 -0.00000 6 + 8 0.152D-04 0.240D-05 -115.04911529 163.079789 -0.38796 -0.59508 -0.00000 7 + 9 0.512D-05 0.499D-06 -115.04911529 163.079747 -0.38798 -0.59508 -0.00000 6 + 10 0.144D-05 0.911D-07 -115.04911529 163.079746 -0.38798 -0.59508 -0.00000 6 + 11 0.243D-06 0.340D-07 -115.04911529 163.079752 -0.38798 -0.59508 -0.00000 6 + 12 0.621D-07 0.144D-07 -115.04911529 163.079750 -0.38798 -0.59508 -0.00000 7 + 13 0.268D-07 0.317D-08 -115.04911529 163.079750 -0.38798 -0.59508 -0.00000 7 + 14 0.787D-08 0.656D-09 -115.04911529 163.079750 -0.38798 -0.59508 -0.00000 7 + 15 0.166D-08 0.154D-09 -115.04911529 163.079750 -0.38798 -0.59508 -0.00000 7 + 16 0.343D-09 0.462D-10 -115.04911529 163.079750 -0.38798 -0.59508 -0.00000 7 + 17 0.882D-10 0.167D-10 -115.04911529 163.079750 -0.38798 -0.59508 -0.00000 7 + 18 0.428D-10 0.304D-11 -115.04911529 163.079750 -0.38798 -0.59508 -0.00000 7 + 19 0.710D-11 0.684D-12 -115.04911529 163.079750 -0.38798 -0.59508 -0.00000 7 + 20 0.173D-11 0.298D-12 -115.04911529 163.079750 -0.38798 -0.59508 -0.00000 7 + 21 0.541D-12 0.795D-13 -115.04911529 163.079750 -0.38798 -0.59508 -0.00000 7 + 22 0.180D-12 0.201D-13 -115.04911529 163.079750 -0.38798 -0.59508 -0.00000 0 Final occupancy: 9 - !RHF STATE 1.1 Energy -115.049206667836 - Nuclear energy 40.34429729 - One-electron energy -236.94753291 - Two-electron energy 81.55402895 - Virial quotient -1.00084175 - !RHF STATE 1.1 Dipole moment -0.39160628 -0.59271970 -0.00000281 - Dipole moment /Debye -0.99529870 -1.50644454 -0.00000715 + !RHF STATE 1.1 Energy -115.049115292353 + Nuclear energy 40.32296930 + One-electron energy -236.91195972 + Two-electron energy 81.53987513 + Virial quotient -1.00095458 + !RHF STATE 1.1 Dipole moment -0.38798092 -0.59507823 -0.00000281 + Dipole moment /Debye -0.98608456 -1.51243893 -0.00000713 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 - -20.549602 -11.274472 -1.350774 -0.921749 -0.683763 -0.613325 -0.585543 -0.497707 -0.442802 0.184737 + -20.549898 -11.274697 -1.349915 -0.920748 -0.682395 -0.614386 -0.585495 -0.495791 -0.442780 0.184434 11.1 - 0.224842 + 0.223998 ********************************************************************************************************************************** @@ -246,8 +250,8 @@ GEOM BASIS RHF PROGRAMS * TOTAL RHF INT - CPU TIMES * 0.26 0.07 0.15 - REAL TIME * 0.49 SEC + CPU TIMES * 0.33 0.10 0.19 + REAL TIME * 0.57 SEC DISK USED * 23.34 MB GA USED * 0.00 MB (max) 0.00 MB (current) ********************************************************************************************************************************** @@ -279,69 +283,69 @@ Memory could be reduced to 0.96 Mwords without degradation in triples - Integral transformation finished. Total CPU: 0.01 sec, npass= 1 Memory used: 0.66 MW + Integral transformation finished. Total CPU: 0.02 sec, npass= 1 Memory used: 0.66 MW - Reference energy: -115.04920667 + Reference energy: -115.04911529 - MP2 singlet pair energy: -0.21852275 - MP2 triplet pair energy: -0.11979430 - MP2 correlation energy: -0.33831704 - MP2 total energy: -115.38752371 + MP2 singlet pair energy: -0.21866025 + MP2 triplet pair energy: -0.11983246 + MP2 correlation energy: -0.33849271 + MP2 total energy: -115.38760800 - SCS-MP2 correlation energy: -0.33676597 (PS= 1.200000 PT= 0.333333) - SCS-MP2 total energy: -115.38597264 + SCS-MP2 correlation energy: -0.33695472 (PS= 1.200000 PT= 0.333333) + SCS-MP2 total energy: -115.38607001 ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME - 1 1.10719301 -0.36112129 -115.41032796 -0.02280424 -0.01414148 0.91D-03 0.17D-02 1 1 0.05 - 2 1.11569447 -0.36306070 -115.41226736 -0.00193941 -0.00923406 0.20D-04 0.16D-03 2 2 0.08 - 3 1.11756479 -0.36318731 -115.41239398 -0.00012661 -0.00119792 0.95D-05 0.85D-05 3 3 0.11 - 4 1.11807700 -0.36318582 -115.41239249 0.00000149 -0.00025378 0.33D-06 0.67D-06 4 4 0.14 - 5 1.11817458 -0.36318620 -115.41239287 -0.00000038 -0.00003587 0.98D-07 0.49D-07 5 5 0.18 - 6 1.11819351 -0.36318485 -115.41239152 0.00000135 -0.00000434 0.16D-07 0.41D-08 6 6 0.21 - 7 1.11819823 -0.36318443 -115.41239110 0.00000042 -0.00000035 0.20D-08 0.71D-09 6 1 0.24 - 8 1.11819949 -0.36318453 -115.41239120 -0.00000010 0.00000074 0.25D-09 0.71D-10 6 3 0.27 - 9 1.11820054 -0.36318441 -115.41239108 0.00000012 -0.00000038 0.12D-10 0.10D-10 6 2 0.30 - 10 1.11820047 -0.36318441 -115.41239108 -0.00000000 0.00000007 0.11D-11 0.86D-12 6 5 0.34 - 11 1.11820050 -0.36318441 -115.41239108 0.00000000 -0.00000000 0.19D-12 0.49D-13 6 4 0.37 - 12 1.11820048 -0.36318441 -115.41239108 -0.00000000 0.00000001 0.18D-13 0.98D-14 6 1 0.40 - 13 1.11820049 -0.36318441 -115.41239108 -0.00000000 -0.00000000 0.23D-14 0.92D-15 6 6 0.43 - 14 1.11820049 -0.36318441 -115.41239108 0.00000000 -0.00000000 0.22D-15 0.12D-15 6 3 0.46 - 15 1.11820049 -0.36318441 -115.41239108 -0.00000000 -0.00000000 0.24D-16 0.16D-16 6 2 0.50 - 16 1.11820049 -0.36318441 -115.41239108 -0.00000000 -0.00000000 0.54D-17 0.16D-17 6 5 0.53 - 17 1.11820049 -0.36318441 -115.41239108 -0.00000000 -0.00000000 0.52D-18 0.24D-18 6 4 0.56 - 18 1.11820049 -0.36318441 -115.41239108 0.00000000 -0.00000000 0.80D-19 0.41D-19 6 1 0.59 - 19 1.11820049 -0.36318441 -115.41239108 -0.00000000 -0.00000000 0.90D-20 0.41D-20 6 6 0.63 - 20 1.11820049 -0.36318441 -115.41239108 0.00000000 0.00000000 0.13D-20 0.54D-21 6 3 0.66 - - Norm of t1 vector: 0.04159160 S-energy: -0.00000000 T1 diagnostic: 0.00786007 - D1 diagnostic: 0.01745742 - - - Total CPU time for triples: 0.17 sec + 1 1.10735266 -0.36130060 -115.41041589 -0.02280789 -0.01412749 0.91D-03 0.17D-02 1 1 0.06 + 2 1.11588593 -0.36324979 -115.41236508 -0.00194919 -0.00925469 0.20D-04 0.16D-03 2 2 0.09 + 3 1.11776823 -0.36337718 -115.41249247 -0.00012739 -0.00120474 0.94D-05 0.86D-05 3 3 0.13 + 4 1.11828332 -0.36337606 -115.41249136 0.00000111 -0.00025480 0.34D-06 0.67D-06 4 4 0.17 + 5 1.11838141 -0.36337650 -115.41249179 -0.00000044 -0.00003601 0.10D-06 0.49D-07 5 5 0.21 + 6 1.11840053 -0.36337515 -115.41249045 0.00000135 -0.00000437 0.16D-07 0.41D-08 6 6 0.25 + 7 1.11840532 -0.36337474 -115.41249003 0.00000042 -0.00000036 0.20D-08 0.73D-09 6 1 0.29 + 8 1.11840660 -0.36337484 -115.41249013 -0.00000010 0.00000076 0.26D-09 0.74D-10 6 3 0.33 + 9 1.11840767 -0.36337472 -115.41249001 0.00000012 -0.00000038 0.13D-10 0.11D-10 6 2 0.37 + 10 1.11840773 -0.36337471 -115.41249001 0.00000000 0.00000000 0.14D-11 0.12D-11 6 4 0.41 + 11 1.11840768 -0.36337471 -115.41249001 0.00000000 0.00000003 0.34D-12 0.86D-13 6 5 0.45 + 12 1.11840763 -0.36337472 -115.41249001 -0.00000000 0.00000003 0.33D-13 0.13D-13 6 6 0.49 + 13 1.11840761 -0.36337472 -115.41249001 -0.00000000 0.00000001 0.39D-14 0.16D-14 6 3 0.53 + 14 1.11840761 -0.36337472 -115.41249001 -0.00000000 0.00000000 0.29D-15 0.15D-15 6 1 0.57 + 15 1.11840761 -0.36337472 -115.41249001 0.00000000 -0.00000000 0.36D-16 0.32D-16 6 2 0.61 + 16 1.11840761 -0.36337472 -115.41249001 0.00000000 -0.00000000 0.32D-17 0.16D-17 6 5 0.65 + 17 1.11840761 -0.36337472 -115.41249001 -0.00000000 0.00000000 0.13D-18 0.13D-18 6 4 0.68 + 18 1.11840761 -0.36337472 -115.41249001 0.00000000 -0.00000000 0.27D-19 0.12D-19 6 3 0.73 + 19 1.11840761 -0.36337472 -115.41249001 0.00000000 -0.00000000 0.26D-20 0.10D-20 6 6 0.76 + 20 1.11840761 -0.36337472 -115.41249001 0.00000000 -0.00000000 0.42D-21 0.17D-21 6 1 0.80 + + Norm of t1 vector: 0.04159503 S-energy: -0.00000000 T1 diagnostic: 0.00786072 + D1 diagnostic: 0.01743687 + + + Total CPU time for triples: 0.21 sec RESULTS ======= - Reference energy -115.049206667836 - CCSD singlet pair energy -0.254436815961 - CCSD triplet pair energy -0.108747596431 - CCSD correlation energy -0.363184412392 + Reference energy -115.049115292353 + CCSD singlet pair energy -0.254629819525 + CCSD triplet pair energy -0.108744898912 + CCSD correlation energy -0.363374718437 - Triples (T) contribution -0.007722997404 - Total correlation energy -0.370907409796 + Triples (T) contribution -0.007733472004 + Total correlation energy -0.371108190441 - CCSD total energy -115.412391080229 - CCSD[T] energy -115.420403204588 - CCSD-T energy -115.419964610455 - !CCSD(T) total energy -115.420114077633 + CCSD total energy -115.412490010790 + CCSD[T] energy -115.420512495847 + CCSD-T energy -115.420073913606 + !CCSD(T) total energy -115.420223482794 Timing summary (sec): STEP CPU(USER) SYS CPU(TOT) WALL - Transformation 0.01 0.01 0.02 0.02 - CCSD iterations 0.65 0.04 0.69 0.71 - Triples 0.17 0.00 0.17 0.17 + Transformation 0.02 0.00 0.02 0.02 + CCSD iterations 0.78 0.04 0.82 0.87 + Triples 0.21 0.01 0.22 0.21 Program statistics: @@ -363,13 +367,13 @@ GEOM BASIS RHF PROGRAMS * TOTAL CCSD(T) RHF INT - CPU TIMES * 1.09 0.83 0.07 0.15 - REAL TIME * 1.41 SEC + CPU TIMES * 1.35 1.02 0.10 0.19 + REAL TIME * 1.70 SEC DISK USED * 24.76 MB GA USED * 0.00 MB (max) 0.00 MB (current) ********************************************************************************************************************************** CCSD(T) RHF-SCF - -115.42011408 -115.04920667 + -115.42022348 -115.04911529 ********************************************************************************************************************************** Variable memory released diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/112/input.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/114/input.dat similarity index 100% rename from Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/112/input.dat rename to examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/114/input.dat diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/107/output.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/114/output.dat similarity index 100% rename from Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/107/output.dat rename to examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/114/output.dat diff --git a/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/115/input.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/115/input.dat new file mode 100644 index 00000000..acebb1b1 --- /dev/null +++ b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/115/input.dat @@ -0,0 +1,20 @@ +*** Optimization of min3 +memory,1000,m +gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 +geomtyp=xyz + + bohr + geometry = { + 6 + arbitrary comment + C -1.3710050487 -0.0241911493 0.0000003600 + O 1.2975803610 0.1212775470 0.0000003002 + H -2.0774828316 1.9086721314 -0.0000798386 + H -2.1009826854 -0.9792481724 1.6834339830 + H -2.1009752970 -0.9793796128 -1.6833618943 + H 1.9291413417 -1.5772628640 -0.0000013203 +} + +basis=cc-pvdz +{rhf;maxit,200} +{ccsd(t);maxit,200} diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/24/output.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/115/output.dat similarity index 56% rename from Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/24/output.dat rename to examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/115/output.dat index a904f30e..de9db801 100644 --- a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/24/output.dat +++ b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/115/output.dat @@ -1,8 +1,8 @@ - Primary working directories : /tmp/795519.24.gen6.q - Secondary working directories : /tmp/795519.24.gen6.q + Primary working directories : /tmp/601555.115.gen4.q + Secondary working directories : /tmp/601555.115.gen4.q Wavefunction directory : /home/vulcan/mel64643/wfu/ - Main file repository : /tmp/795519.24.gen6.q/ + Main file repository : /tmp/601555.115.gen4.q/ ARCHNAME : Linux/x86_64 FC : /opt/intel/compilers_and_libraries_2016.1.150/linux/bin/intel64/ifort @@ -11,7 +11,7 @@ id : ccgc Nodes nprocs - n076 1 + n041 1 ga_uses_ma=false, calling ma_init with nominal heap. GA-space will be limited to 8.0 MW (determined by -G option) @@ -27,12 +27,12 @@ geometry = { 6 arbitrary comment - C -1.3708016246 -0.0266001816 0.0000004042 - O 1.3040773837 0.1242289623 0.0000003137 - H -2.0780677774 1.9081882405 -0.0000798865 - H -2.1030174370 -0.9791020981 1.6821482657 - H -2.1030102145 -0.9792333516 -1.6820762108 - H 1.9270955099 -1.5776136915 -0.0000012962 + C -1.3710050487 -0.0241911493 0.0000003600 + O 1.2975803610 0.1212775470 0.0000003002 + H -2.0774828316 1.9086721314 -0.0000798386 + H -2.1009826854 -0.9792481724 1.6834339830 + H -2.1009752970 -0.9793796128 -1.6833618943 + H 1.9291413417 -1.5772628640 -0.0000013203 } basis=cc-pvdz @@ -40,8 +40,8 @@ {ccsd(t);maxit,200} Variables initialized (661), CPU time= 0.00 sec - Commands initialized (458), CPU time= 0.01 sec, 486 directives. - Default parameters read. Elapsed time= 0.05 sec + Commands initialized (458), CPU time= 0.00 sec, 486 directives. + Default parameters read. Elapsed time= 0.07 sec Checking input... Passed @@ -56,7 +56,7 @@ ********************************************************************************************************************************** LABEL * Optimization of min3 - Linux-4.4.3/n076(x86_64) 64 bit mpp version DATE: 24-Oct-22 TIME: 15:41:06 + Linux-4.4.3/n041(x86_64) 64 bit mpp version DATE: 06-Nov-21 TIME: 15:40:01 ********************************************************************************************************************************** SHA1: 9e8077add272b0f3cad6f7df79ec5211205f459d @@ -111,23 +111,23 @@ NR ATOM CHARGE X Y Z - 1 C 6.00 -1.370801625 -0.026600182 0.000000404 - 2 O 8.00 1.304077384 0.124228962 0.000000314 - 3 H 1.00 -2.078067777 1.908188240 -0.000079886 - 4 H 1.00 -2.103017437 -0.979102098 1.682148266 - 5 H 1.00 -2.103010214 -0.979233352 -1.682076211 - 6 H 1.00 1.927095510 -1.577613692 -0.000001296 + 1 C 6.00 -1.371005049 -0.024191149 0.000000360 + 2 O 8.00 1.297580361 0.121277547 0.000000300 + 3 H 1.00 -2.077482832 1.908672131 -0.000079839 + 4 H 1.00 -2.100982685 -0.979248172 1.683433983 + 5 H 1.00 -2.100975297 -0.979379613 -1.683361894 + 6 H 1.00 1.929141342 -1.577262864 -0.000001320 Bond lengths in Bohr (Angstrom) - 1-2 2.679128056 1-3 2.060007683 1-4 2.067128763 1-5 2.067128713 2-6 1.812296886 - ( 1.417733507) ( 1.090109116) ( 1.093877430) ( 1.093877403) ( 0.959026208) + 1-2 2.672547330 1-3 2.057928892 1-4 2.068562310 1-5 2.068562313 2-6 1.812155843 + ( 1.414251137) ( 1.089009068) ( 1.094636030) ( 1.094636032) ( 0.958951571) Bond angles - 1-2-6 106.87955711 2-1-3 106.85266063 2-1-4 112.30879763 2-1-5 112.30880014 + 1-2-6 107.27623501 2-1-3 106.95759008 2-1-4 112.17884368 2-1-5 112.17883472 - 3-1-4 108.13113773 3-1-5 108.13098161 4-1-5 108.92658970 + 3-1-4 108.21163600 3-1-5 108.21148385 4-1-5 108.93794572 NUCLEAR CHARGE: 18 NUMBER OF PRIMITIVE AOS: 82 @@ -137,12 +137,12 @@ NUMBER OF VALENCE ORBITALS: 12 ( 12A ) - NUCLEAR REPULSION ENERGY 40.36846014 + NUCLEAR REPULSION ENERGY 40.42031096 Eigenvalues of metric - 1 0.964E-02 0.176E-01 0.369E-01 0.373E-01 0.382E-01 0.472E-01 0.477E-01 0.517E-01 + 1 0.963E-02 0.176E-01 0.368E-01 0.374E-01 0.381E-01 0.473E-01 0.477E-01 0.516E-01 Contracted 2-electron integrals neglected if value below 1.0D-16 @@ -158,8 +158,8 @@ Memory used in sort: 1.25 MW - SORT1 READ 832256. AND WROTE 682147. INTEGRALS IN 2 RECORDS. CPU TIME: 0.01 SEC, REAL TIME: 0.02 SEC - SORT2 READ 682147. AND WROTE 692076. INTEGRALS IN 24 RECORDS. CPU TIME: 0.01 SEC, REAL TIME: 0.02 SEC + SORT1 READ 832256. AND WROTE 682148. INTEGRALS IN 2 RECORDS. CPU TIME: 0.01 SEC, REAL TIME: 0.01 SEC + SORT2 READ 682148. AND WROTE 692076. INTEGRALS IN 24 RECORDS. CPU TIME: 0.02 SEC, REAL TIME: 0.03 SEC FILE SIZES: FILE 1: 8.0 MBYTE, FILE 4: 8.4 MBYTE, TOTAL: 16.4 MBYTE @@ -174,8 +174,8 @@ T V H0 H01 AOSYM SMH MOLCAS ERIS OPER PROGRAMS * TOTAL INT - CPU TIMES * 0.18 0.14 - REAL TIME * 0.37 SEC + CPU TIMES * 0.34 0.28 + REAL TIME * 0.76 SEC DISK USED * 23.34 MB GA USED * 0.00 MB (max) 0.00 MB (current) ********************************************************************************************************************************** @@ -197,41 +197,41 @@ Molecular orbital dump at record 2100.2 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS - 1 0.000D+00 0.000D+00 -115.01425847 164.495653 -0.49398 -0.90204 -0.00000 0 - 2 0.000D+00 0.110D-01 -115.04265463 162.278835 -0.31535 -0.53622 -0.00000 1 - 3 0.205D-01 0.529D-02 -115.04866684 163.301753 -0.39885 -0.61221 -0.00000 2 - 4 0.638D-02 0.112D-02 -115.04913075 163.145434 -0.38871 -0.60118 -0.00000 3 - 5 0.204D-02 0.202D-03 -115.04915184 163.151958 -0.39157 -0.59695 -0.00000 4 - 6 0.434D-03 0.356D-04 -115.04915265 163.152076 -0.39189 -0.59677 -0.00000 5 - 7 0.931D-04 0.739D-05 -115.04915268 163.150897 -0.39203 -0.59660 -0.00000 6 - 8 0.151D-04 0.238D-05 -115.04915268 163.151281 -0.39207 -0.59658 -0.00000 7 - 9 0.503D-05 0.494D-06 -115.04915268 163.151239 -0.39208 -0.59658 -0.00000 6 - 10 0.141D-05 0.884D-07 -115.04915268 163.151238 -0.39209 -0.59658 -0.00000 6 - 11 0.236D-06 0.330D-07 -115.04915268 163.151244 -0.39209 -0.59658 -0.00000 6 - 12 0.593D-07 0.138D-07 -115.04915268 163.151242 -0.39209 -0.59658 -0.00000 7 - 13 0.258D-07 0.302D-08 -115.04915268 163.151242 -0.39209 -0.59658 -0.00000 7 - 14 0.755D-08 0.653D-09 -115.04915268 163.151242 -0.39209 -0.59658 -0.00000 7 - 15 0.167D-08 0.150D-09 -115.04915268 163.151242 -0.39209 -0.59658 -0.00000 7 - 16 0.334D-09 0.450D-10 -115.04915268 163.151242 -0.39209 -0.59658 -0.00000 7 - 17 0.876D-10 0.148D-10 -115.04915268 163.151242 -0.39209 -0.59658 -0.00000 0 + 1 0.000D+00 0.000D+00 -115.01441848 164.602982 -0.48408 -0.89989 -0.00000 0 + 2 0.000D+00 0.110D-01 -115.04281704 162.376497 -0.30875 -0.53507 -0.00000 1 + 3 0.205D-01 0.528D-02 -115.04879706 163.402380 -0.39151 -0.61021 -0.00000 2 + 4 0.637D-02 0.112D-02 -115.04925977 163.245547 -0.38168 -0.59909 -0.00000 3 + 5 0.204D-02 0.202D-03 -115.04928067 163.252102 -0.38457 -0.59480 -0.00000 4 + 6 0.432D-03 0.354D-04 -115.04928146 163.252256 -0.38490 -0.59460 -0.00000 5 + 7 0.928D-04 0.736D-05 -115.04928150 163.251075 -0.38504 -0.59443 -0.00000 6 + 8 0.150D-04 0.238D-05 -115.04928150 163.251457 -0.38508 -0.59441 -0.00000 7 + 9 0.505D-05 0.494D-06 -115.04928150 163.251416 -0.38509 -0.59441 -0.00000 6 + 10 0.141D-05 0.894D-07 -115.04928150 163.251415 -0.38509 -0.59441 -0.00000 6 + 11 0.239D-06 0.334D-07 -115.04928150 163.251421 -0.38510 -0.59441 -0.00000 6 + 12 0.604D-07 0.140D-07 -115.04928150 163.251419 -0.38510 -0.59441 -0.00000 7 + 13 0.262D-07 0.307D-08 -115.04928150 163.251419 -0.38510 -0.59441 -0.00000 7 + 14 0.763D-08 0.647D-09 -115.04928150 163.251419 -0.38510 -0.59441 -0.00000 7 + 15 0.165D-08 0.150D-09 -115.04928150 163.251419 -0.38510 -0.59441 -0.00000 7 + 16 0.333D-09 0.450D-10 -115.04928150 163.251419 -0.38510 -0.59441 -0.00000 7 + 17 0.862D-10 0.149D-10 -115.04928150 163.251419 -0.38510 -0.59441 -0.00000 0 Final occupancy: 9 - !RHF STATE 1.1 Energy -115.049152681546 - Nuclear energy 40.36846014 - One-electron energy -236.99323382 - Two-electron energy 81.57562100 - Virial quotient -1.00084312 - !RHF STATE 1.1 Dipole moment -0.39208694 -0.59657981 -0.00000277 - Dipole moment /Debye -0.99652033 -1.51625531 -0.00000705 + !RHF STATE 1.1 Energy -115.049281498793 + Nuclear energy 40.42031096 + One-electron energy -237.09530185 + Two-electron energy 81.62570939 + Virial quotient -1.00078863 + !RHF STATE 1.1 Dipole moment -0.38509530 -0.59440718 -0.00000281 + Dipole moment /Debye -0.97875050 -1.51073339 -0.00000715 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 - -20.550194 -11.274300 -1.351564 -0.921047 -0.683659 -0.614729 -0.585159 -0.497155 -0.443188 0.184465 + -20.549811 -11.274056 -1.352479 -0.920932 -0.684212 -0.615037 -0.586404 -0.496466 -0.442544 0.184502 11.1 - 0.224754 + 0.224788 ********************************************************************************************************************************** @@ -245,8 +245,8 @@ GEOM BASIS RHF PROGRAMS * TOTAL RHF INT - CPU TIMES * 0.25 0.07 0.14 - REAL TIME * 0.47 SEC + CPU TIMES * 0.44 0.10 0.28 + REAL TIME * 0.89 SEC DISK USED * 23.34 MB GA USED * 0.00 MB (max) 0.00 MB (current) ********************************************************************************************************************************** @@ -278,69 +278,69 @@ Memory could be reduced to 0.96 Mwords without degradation in triples - Integral transformation finished. Total CPU: 0.01 sec, npass= 1 Memory used: 0.66 MW + Integral transformation finished. Total CPU: 0.03 sec, npass= 1 Memory used: 0.66 MW - Reference energy: -115.04915268 + Reference energy: -115.04928150 - MP2 singlet pair energy: -0.21859668 - MP2 triplet pair energy: -0.11986002 - MP2 correlation energy: -0.33845670 - MP2 total energy: -115.38760938 + MP2 singlet pair energy: -0.21848177 + MP2 triplet pair energy: -0.11981184 + MP2 correlation energy: -0.33829361 + MP2 total energy: -115.38757511 - SCS-MP2 correlation energy: -0.33689558 (PS= 1.200000 PT= 0.333333) - SCS-MP2 total energy: -115.38604826 + SCS-MP2 correlation energy: -0.33672772 (PS= 1.200000 PT= 0.333333) + SCS-MP2 total energy: -115.38600922 ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME - 1 1.10725343 -0.36124843 -115.41040111 -0.02279173 -0.01412374 0.91D-03 0.17D-02 1 1 0.04 - 2 1.11576016 -0.36318904 -115.41234172 -0.00194061 -0.00923892 0.20D-04 0.16D-03 2 2 0.08 - 3 1.11763260 -0.36331554 -115.41246822 -0.00012651 -0.00119973 0.94D-05 0.86D-05 3 3 0.11 - 4 1.11814445 -0.36331417 -115.41246685 0.00000137 -0.00025378 0.32D-06 0.67D-06 4 4 0.14 - 5 1.11824140 -0.36331459 -115.41246728 -0.00000042 -0.00003574 0.97D-07 0.48D-07 5 5 0.17 - 6 1.11826006 -0.36331326 -115.41246594 0.00000133 -0.00000430 0.15D-07 0.40D-08 6 6 0.20 - 7 1.11826469 -0.36331285 -115.41246553 0.00000041 -0.00000035 0.20D-08 0.70D-09 6 1 0.24 - 8 1.11826593 -0.36331295 -115.41246563 -0.00000010 0.00000073 0.25D-09 0.69D-10 6 3 0.27 - 9 1.11826697 -0.36331283 -115.41246551 0.00000012 -0.00000038 0.12D-10 0.10D-10 6 2 0.30 - 10 1.11826690 -0.36331283 -115.41246551 -0.00000000 0.00000007 0.11D-11 0.84D-12 6 5 0.33 - 11 1.11826693 -0.36331283 -115.41246551 0.00000000 -0.00000000 0.18D-12 0.49D-13 6 4 0.36 - 12 1.11826692 -0.36331283 -115.41246551 -0.00000000 0.00000001 0.18D-13 0.96D-14 6 1 0.40 - 13 1.11826692 -0.36331283 -115.41246551 -0.00000000 -0.00000000 0.23D-14 0.90D-15 6 6 0.43 - 14 1.11826692 -0.36331283 -115.41246551 0.00000000 -0.00000000 0.22D-15 0.12D-15 6 3 0.46 - 15 1.11826692 -0.36331283 -115.41246551 -0.00000000 -0.00000000 0.24D-16 0.16D-16 6 2 0.50 - 16 1.11826692 -0.36331283 -115.41246551 -0.00000000 -0.00000000 0.53D-17 0.15D-17 6 5 0.53 - 17 1.11826692 -0.36331283 -115.41246551 -0.00000000 -0.00000000 0.50D-18 0.24D-18 6 4 0.56 - 18 1.11826692 -0.36331283 -115.41246551 0.00000000 -0.00000000 0.78D-19 0.40D-19 6 1 0.59 - 19 1.11826692 -0.36331283 -115.41246551 -0.00000000 -0.00000000 0.87D-20 0.41D-20 6 6 0.63 - 20 1.11826692 -0.36331283 -115.41246551 0.00000000 0.00000000 0.12D-20 0.52D-21 6 3 0.66 - - Norm of t1 vector: 0.04155377 S-energy: -0.00000000 T1 diagnostic: 0.00785292 - D1 diagnostic: 0.01736525 - - - Total CPU time for triples: 0.17 sec + 1 1.10712505 -0.36109897 -115.41038047 -0.02280535 -0.01415730 0.90D-03 0.17D-02 1 1 0.07 + 2 1.11561135 -0.36303737 -115.41231887 -0.00193840 -0.00922495 0.19D-04 0.16D-03 2 2 0.13 + 3 1.11747098 -0.36316303 -115.41244453 -0.00012566 -0.00119281 0.93D-05 0.85D-05 3 3 0.17 + 4 1.11797891 -0.36316176 -115.41244326 0.00000127 -0.00025216 0.32D-06 0.66D-06 4 4 0.22 + 5 1.11807493 -0.36316219 -115.41244368 -0.00000043 -0.00003542 0.96D-07 0.48D-07 5 5 0.27 + 6 1.11809344 -0.36316087 -115.41244237 0.00000132 -0.00000428 0.15D-07 0.40D-08 6 6 0.32 + 7 1.11809805 -0.36316046 -115.41244196 0.00000041 -0.00000035 0.19D-08 0.69D-09 6 1 0.38 + 8 1.11809928 -0.36316056 -115.41244206 -0.00000010 0.00000073 0.25D-09 0.69D-10 6 3 0.43 + 9 1.11810031 -0.36316044 -115.41244194 0.00000012 -0.00000037 0.12D-10 0.10D-10 6 2 0.48 + 10 1.11810037 -0.36316044 -115.41244194 0.00000000 0.00000000 0.13D-11 0.12D-11 6 4 0.53 + 11 1.11810032 -0.36316044 -115.41244194 0.00000000 0.00000003 0.31D-12 0.81D-13 6 5 0.58 + 12 1.11810028 -0.36316044 -115.41244194 -0.00000000 0.00000003 0.31D-13 0.12D-13 6 6 0.63 + 13 1.11810026 -0.36316044 -115.41244194 -0.00000000 0.00000001 0.36D-14 0.15D-14 6 3 0.68 + 14 1.11810026 -0.36316044 -115.41244194 -0.00000000 0.00000000 0.28D-15 0.14D-15 6 1 0.73 + 15 1.11810026 -0.36316044 -115.41244194 0.00000000 -0.00000000 0.36D-16 0.30D-16 6 2 0.78 + 16 1.11810026 -0.36316044 -115.41244194 0.00000000 -0.00000000 0.30D-17 0.16D-17 6 5 0.83 + 17 1.11810026 -0.36316044 -115.41244194 -0.00000000 0.00000000 0.12D-18 0.12D-18 6 4 0.88 + 18 1.11810026 -0.36316044 -115.41244194 0.00000000 -0.00000000 0.25D-19 0.12D-19 6 3 0.92 + 19 1.11810026 -0.36316044 -115.41244194 0.00000000 -0.00000000 0.25D-20 0.98D-21 6 6 0.97 + 20 1.11810026 -0.36316044 -115.41244194 0.00000000 -0.00000000 0.40D-21 0.16D-21 6 1 1.02 + + Norm of t1 vector: 0.04139816 S-energy: -0.00000000 T1 diagnostic: 0.00782352 + D1 diagnostic: 0.01722022 + + + Total CPU time for triples: 0.25 sec RESULTS ======= - Reference energy -115.049152681546 - CCSD singlet pair energy -0.254518647840 - CCSD triplet pair energy -0.108794182763 - CCSD correlation energy -0.363312830603 + Reference energy -115.049281498792 + CCSD singlet pair energy -0.254376027828 + CCSD triplet pair energy -0.108784414932 + CCSD correlation energy -0.363160442761 - Triples (T) contribution -0.007731110265 - Total correlation energy -0.371043940868 + Triples (T) contribution -0.007710235799 + Total correlation energy -0.370870678560 - CCSD total energy -115.412465512149 - CCSD[T] energy -115.420485603930 - CCSD-T energy -115.420047186003 - !CCSD(T) total energy -115.420196622414 + CCSD total energy -115.412441941553 + CCSD[T] energy -115.420439134746 + CCSD-T energy -115.420003734006 + !CCSD(T) total energy -115.420152177352 Timing summary (sec): STEP CPU(USER) SYS CPU(TOT) WALL - Transformation 0.01 0.01 0.02 0.02 - CCSD iterations 0.65 0.04 0.69 0.72 - Triples 0.17 0.00 0.17 0.17 + Transformation 0.03 0.00 0.03 0.03 + CCSD iterations 0.99 0.05 1.04 1.08 + Triples 0.25 0.00 0.25 0.25 Program statistics: @@ -362,13 +362,13 @@ GEOM BASIS RHF PROGRAMS * TOTAL CCSD(T) RHF INT - CPU TIMES * 1.09 0.84 0.07 0.14 - REAL TIME * 1.40 SEC + CPU TIMES * 1.72 1.28 0.10 0.28 + REAL TIME * 3.57 SEC DISK USED * 24.77 MB GA USED * 0.00 MB (max) 0.00 MB (current) ********************************************************************************************************************************** CCSD(T) RHF-SCF - -115.42019662 -115.04915268 + -115.42015218 -115.04928150 ********************************************************************************************************************************** Variable memory released diff --git a/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/116/input.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/116/input.dat new file mode 100644 index 00000000..3ee56485 --- /dev/null +++ b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/116/input.dat @@ -0,0 +1,20 @@ +*** Optimization of min3 +memory,1000,m +gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 +geomtyp=xyz + + bohr + geometry = { + 6 + arbitrary comment + C -1.3750748090 -0.0242744105 0.0015514088 + O 1.3060145048 0.1207011411 0.0002126769 + H -2.0778740788 1.9096140583 0.0043576104 + H -2.1086286259 -0.9749177812 1.6789713028 + H -2.1093321720 -0.9837615138 -1.6849009677 + H 1.9411710209 -1.5774936139 -0.0002004412 +} + +basis=cc-pvdz +{rhf;maxit,200} +{ccsd(t);maxit,200} diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/117/output.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/116/output.dat similarity index 100% rename from Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/117/output.dat rename to examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/116/output.dat diff --git a/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/117/input.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/117/input.dat new file mode 100644 index 00000000..31f205df --- /dev/null +++ b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/117/input.dat @@ -0,0 +1,20 @@ +*** Optimization of min3 +memory,1000,m +gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 +geomtyp=xyz + + bohr + geometry = { + 6 + arbitrary comment + C -1.3750747980 -0.0242744694 -0.0015507093 + O 1.3060144382 0.1207011104 -0.0002120768 + H -2.0778740249 1.9096134704 -0.0045174303 + H -2.1093392047 -0.9836299475 1.6849736580 + H -2.1086215987 -0.9750486948 -1.6788996730 + H 1.9411710282 -1.5774935891 0.0001978214 +} + +basis=cc-pvdz +{rhf;maxit,200} +{ccsd(t);maxit,200} diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/116/output.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/117/output.dat similarity index 100% rename from Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/116/output.dat rename to examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/117/output.dat diff --git a/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/118/input.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/118/input.dat new file mode 100644 index 00000000..990260a6 --- /dev/null +++ b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/118/input.dat @@ -0,0 +1,20 @@ +*** Optimization of min3 +memory,1000,m +gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 +geomtyp=xyz + + bohr + geometry = { + 6 + arbitrary comment + C -1.3748542772 -0.0257897147 0.0015465851 + O 1.3049770558 0.1203304563 0.0002139279 + H -2.0783180218 1.9156486744 0.0043612713 + H -2.1080479107 -0.9769796714 1.6750874212 + H -2.1087566224 -0.9858271508 -1.6810191228 + H 1.9412756163 -1.5775147137 -0.0001984926 +} + +basis=cc-pvdz +{rhf;maxit,200} +{ccsd(t);maxit,200} diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/119/output.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/118/output.dat similarity index 100% rename from Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/119/output.dat rename to examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/118/output.dat diff --git a/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/119/input.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/119/input.dat new file mode 100644 index 00000000..a485edf1 --- /dev/null +++ b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/119/input.dat @@ -0,0 +1,20 @@ +*** Optimization of min3 +memory,1000,m +gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 +geomtyp=xyz + + bohr + geometry = { + 6 + arbitrary comment + C -1.3752993636 -0.0227633652 -0.0015555907 + O 1.3070470296 0.1210727592 -0.0002108364 + H -2.0774225646 1.9035768901 -0.0045130959 + H -2.1099135287 -0.9815628296 1.6888566792 + H -2.1092010932 -0.9729862986 -1.6827853278 + H 1.9410653605 -1.5774692759 0.0001997616 +} + +basis=cc-pvdz +{rhf;maxit,200} +{ccsd(t);maxit,200} diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/118/output.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/119/output.dat similarity index 100% rename from Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/118/output.dat rename to examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/119/output.dat diff --git a/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/12/input.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/12/input.dat new file mode 100644 index 00000000..586a32d5 --- /dev/null +++ b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/12/input.dat @@ -0,0 +1,20 @@ +*** Optimization of min3 +memory,1000,m +gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 +geomtyp=xyz + + bohr + geometry = { + 6 + arbitrary comment + C -1.3748712282 -0.0266892601 0.0000004270 + O 1.3125132220 0.1236640360 0.0000002707 + H -2.0784575501 1.9091268712 -0.0000799461 + H -2.1110212627 -0.9791254634 1.6806852963 + H -2.1110142984 -0.9792565311 -1.6806131605 + H 1.9391269573 -1.5778517725 -0.0000012974 +} + +basis=cc-pvdz +{rhf;maxit,200} +{ccsd(t);maxit,200} diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/12/output.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/12/output.dat similarity index 100% rename from Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/12/output.dat rename to examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/12/output.dat diff --git a/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/120/input.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/120/input.dat new file mode 100644 index 00000000..9e8dc0d7 --- /dev/null +++ b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/120/input.dat @@ -0,0 +1,20 @@ +*** Optimization of min3 +memory,1000,m +gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 +geomtyp=xyz + + bohr + geometry = { + 6 + arbitrary comment + C -1.3759715083 -0.0243185688 0.0015528595 + O 1.3045719248 0.1202122050 0.0002151492 + H -2.0781544051 1.9048109212 0.0043513145 + H -2.1077920920 -0.9720108892 1.6740435824 + H -2.1085055506 -0.9808448601 -1.6799727030 + H 1.9421274712 -1.5779809282 -0.0001986126 +} + +basis=cc-pvdz +{rhf;maxit,200} +{ccsd(t);maxit,200} diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/121/output.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/120/output.dat similarity index 100% rename from Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/121/output.dat rename to examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/120/output.dat diff --git a/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/121/input.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/121/input.dat new file mode 100644 index 00000000..72bdd042 --- /dev/null +++ b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/121/input.dat @@ -0,0 +1,20 @@ +*** Optimization of min3 +memory,1000,m +gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 +geomtyp=xyz + + bohr + geometry = { + 6 + arbitrary comment + C -1.3741796122 -0.0242305780 -0.0015492518 + O 1.3074554662 0.1211893058 -0.0002096049 + H -2.0775903195 1.9144175494 -0.0045241304 + H -2.1101654729 -0.9865473963 1.6899022911 + H -2.1094578136 -0.9779571695 -1.6838273577 + H 1.9402135920 -1.5770038314 0.0001996438 +} + +basis=cc-pvdz +{rhf;maxit,200} +{ccsd(t);maxit,200} diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/120/output.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/121/output.dat similarity index 100% rename from Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/120/output.dat rename to examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/121/output.dat diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/30/input.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/122/input.dat similarity index 100% rename from Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/30/input.dat rename to examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/122/input.dat diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/57/output.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/122/output.dat similarity index 100% rename from Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/57/output.dat rename to examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/122/output.dat diff --git a/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/123/input.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/123/input.dat new file mode 100644 index 00000000..f7cdd43b --- /dev/null +++ b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/123/input.dat @@ -0,0 +1,20 @@ +*** Optimization of min3 +memory,1000,m +gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 +geomtyp=xyz + + bohr + geometry = { + 6 + arbitrary comment + C -1.3750749754 -0.0242732108 -0.0023744583 + O 1.3060122817 0.1206973964 0.0013344344 + H -2.0778839888 1.9096111183 -0.0054430879 + H -2.1026683977 -0.9849285753 1.6828694096 + H -2.1152709522 -0.9737420120 -1.6809764814 + H 1.9411618724 -1.5774968365 0.0045817736 +} + +basis=cc-pvdz +{rhf;maxit,200} +{ccsd(t);maxit,200} diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/74/output.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/123/output.dat similarity index 56% rename from Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/74/output.dat rename to examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/123/output.dat index 0c250591..8479c825 100644 --- a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/74/output.dat +++ b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/123/output.dat @@ -1,8 +1,8 @@ - Primary working directories : /tmp/795519.74.gen6.q - Secondary working directories : /tmp/795519.74.gen6.q + Primary working directories : /tmp/601555.123.gen4.q + Secondary working directories : /tmp/601555.123.gen4.q Wavefunction directory : /home/vulcan/mel64643/wfu/ - Main file repository : /tmp/795519.74.gen6.q/ + Main file repository : /tmp/601555.123.gen4.q/ ARCHNAME : Linux/x86_64 FC : /opt/intel/compilers_and_libraries_2016.1.150/linux/bin/intel64/ifort @@ -11,7 +11,7 @@ id : ccgc Nodes nprocs - n086 1 + n031 1 ga_uses_ma=false, calling ma_init with nominal heap. GA-space will be limited to 8.0 MW (determined by -G option) @@ -27,21 +27,21 @@ geometry = { 6 arbitrary comment - C -1.3750760338 -0.0242759248 -0.0004147558 - O 1.3060101411 0.1206932933 0.0040683494 - H -2.0778666675 1.9096077626 -0.0065442443 - H -2.1087305808 -0.9830606075 1.6849260234 - H -2.1092356403 -0.9756132328 -1.6789499194 - H 1.9411746214 -1.5774834107 -0.0030938632 + C -1.3750749754 -0.0242732108 -0.0023744583 + O 1.3060122817 0.1206973964 0.0013344344 + H -2.0778839888 1.9096111183 -0.0054430879 + H -2.1026683977 -0.9849285753 1.6828694096 + H -2.1152709522 -0.9737420120 -1.6809764814 + H 1.9411618724 -1.5774968365 0.0045817736 } basis=cc-pvdz {rhf;maxit,200} {ccsd(t);maxit,200} - Variables initialized (661), CPU time= 0.01 sec - Commands initialized (458), CPU time= 0.00 sec, 486 directives. - Default parameters read. Elapsed time= 0.04 sec + Variables initialized (661), CPU time= 0.00 sec + Commands initialized (458), CPU time= 0.01 sec, 486 directives. + Default parameters read. Elapsed time= 0.06 sec Checking input... Passed @@ -56,7 +56,7 @@ ********************************************************************************************************************************** LABEL * Optimization of min3 - Linux-4.4.3/n086(x86_64) 64 bit mpp version DATE: 24-Oct-22 TIME: 15:42:20 + Linux-4.4.3/n031(x86_64) 64 bit mpp version DATE: 06-Nov-21 TIME: 15:40:16 ********************************************************************************************************************************** SHA1: 9e8077add272b0f3cad6f7df79ec5211205f459d @@ -111,23 +111,23 @@ NR ATOM CHARGE X Y Z - 1 C 6.00 -1.375076034 -0.024275925 -0.000414756 - 2 O 8.00 1.306010141 0.120693293 0.004068349 - 3 H 1.00 -2.077866667 1.909607763 -0.006544244 - 4 H 1.00 -2.108730581 -0.983060608 1.684926023 - 5 H 1.00 -2.109235640 -0.975613233 -1.678949919 - 6 H 1.00 1.941174621 -1.577483411 -0.003093863 + 1 C 6.00 -1.375074975 -0.024273211 -0.002374458 + 2 O 8.00 1.306012282 0.120697396 0.001334434 + 3 H 1.00 -2.077883989 1.909611118 -0.005443088 + 4 H 1.00 -2.102668398 -0.984928575 1.682869410 + 5 H 1.00 -2.115270952 -0.973742012 -1.680976481 + 6 H 1.00 1.941161872 -1.577496836 0.004581774 Bond lengths in Bohr (Angstrom) - 1-2 2.685006378 1-3 2.057634166 1-4 2.073135452 1-5 2.064343309 2-6 1.813088341 - ( 1.420844181) ( 1.088853105) ( 1.097056033) ( 1.092403431) ( 0.959445028) + 1-2 2.685006353 1-3 2.057634206 1-4 2.071786140 1-5 2.065692581 2-6 1.813088305 + ( 1.420844168) ( 1.088853126) ( 1.096342007) ( 1.093117435) ( 0.959445009) Bond angles - 1-2-6 107.41157810 2-1-3 106.87676327 2-1-4 112.14690988 2-1-5 112.41786234 + 1-2-6 107.41157888 2-1-3 106.87710081 2-1-4 111.99901883 2-1-5 112.56583293 - 3-1-4 108.43428093 3-1-5 108.01314085 4-1-5 108.78540451 + 3-1-4 108.48505907 3-1-5 107.96226405 4-1-5 108.78568661 NUCLEAR CHARGE: 18 NUMBER OF PRIMITIVE AOS: 82 @@ -137,12 +137,12 @@ NUMBER OF VALENCE ORBITALS: 12 ( 12A ) - NUCLEAR REPULSION ENERGY 40.30778161 + NUCLEAR REPULSION ENERGY 40.30778288 Eigenvalues of metric - 1 0.966E-02 0.176E-01 0.368E-01 0.375E-01 0.381E-01 0.473E-01 0.479E-01 0.517E-01 + 1 0.966E-02 0.176E-01 0.368E-01 0.375E-01 0.381E-01 0.474E-01 0.478E-01 0.517E-01 Contracted 2-electron integrals neglected if value below 1.0D-16 @@ -158,8 +158,8 @@ Memory used in sort: 1.25 MW - SORT1 READ 832256. AND WROTE 682150. INTEGRALS IN 2 RECORDS. CPU TIME: 0.00 SEC, REAL TIME: 0.01 SEC - SORT2 READ 682150. AND WROTE 692076. INTEGRALS IN 27 RECORDS. CPU TIME: 0.02 SEC, REAL TIME: 0.02 SEC + SORT1 READ 832256. AND WROTE 682150. INTEGRALS IN 2 RECORDS. CPU TIME: 0.01 SEC, REAL TIME: 0.01 SEC + SORT2 READ 682150. AND WROTE 692076. INTEGRALS IN 27 RECORDS. CPU TIME: 0.02 SEC, REAL TIME: 0.03 SEC FILE SIZES: FILE 1: 8.4 MBYTE, FILE 4: 8.4 MBYTE, TOTAL: 16.8 MBYTE @@ -174,8 +174,8 @@ T V H0 H01 AOSYM SMH MOLCAS ERIS OPER PROGRAMS * TOTAL INT - CPU TIMES * 0.18 0.14 - REAL TIME * 0.38 SEC + CPU TIMES * 0.34 0.28 + REAL TIME * 0.52 SEC DISK USED * 24.53 MB GA USED * 0.00 MB (max) 0.00 MB (current) ********************************************************************************************************************************** @@ -197,44 +197,46 @@ Molecular orbital dump at record 2100.2 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS - 1 0.000D+00 0.000D+00 -115.01422623 164.388009 -0.49496 -0.90067 -0.00564 0 - 2 0.000D+00 0.110D-01 -115.04258396 162.169756 -0.31637 -0.53561 -0.00485 1 - 3 0.205D-01 0.530D-02 -115.04861518 163.194325 -0.40008 -0.61077 -0.00557 2 - 4 0.639D-02 0.112D-02 -115.04907874 163.038216 -0.38995 -0.59966 -0.00571 3 - 5 0.204D-02 0.202D-03 -115.04909974 163.044628 -0.39278 -0.59537 -0.00577 4 - 6 0.433D-03 0.354D-04 -115.04910054 163.044781 -0.39308 -0.59517 -0.00579 5 - 7 0.930D-04 0.736D-05 -115.04910057 163.043592 -0.39322 -0.59500 -0.00580 6 - 8 0.150D-04 0.237D-05 -115.04910057 163.043974 -0.39325 -0.59497 -0.00580 7 - 9 0.504D-05 0.490D-06 -115.04910057 163.043933 -0.39327 -0.59497 -0.00580 6 - 10 0.141D-05 0.871D-07 -115.04910057 163.043932 -0.39327 -0.59497 -0.00580 6 - 11 0.234D-06 0.325D-07 -115.04910057 163.043937 -0.39327 -0.59497 -0.00580 6 - 12 0.589D-07 0.135D-07 -115.04910057 163.043935 -0.39327 -0.59497 -0.00580 7 - 13 0.252D-07 0.303D-08 -115.04910057 163.043936 -0.39327 -0.59497 -0.00580 7 - 14 0.753D-08 0.649D-09 -115.04910057 163.043936 -0.39327 -0.59497 -0.00580 7 - 15 0.166D-08 0.150D-09 -115.04910057 163.043936 -0.39327 -0.59497 -0.00580 7 - 16 0.335D-09 0.453D-10 -115.04910057 163.043936 -0.39327 -0.59497 -0.00580 7 - 17 0.876D-10 0.164D-10 -115.04910057 163.043936 -0.39327 -0.59497 -0.00580 7 - 18 0.421D-10 0.311D-11 -115.04910057 163.043936 -0.39327 -0.59497 -0.00580 7 - 19 0.724D-11 0.779D-12 -115.04910057 163.043936 -0.39327 -0.59497 -0.00580 7 - 20 0.187D-11 0.315D-12 -115.04910057 163.043936 -0.39327 -0.59497 -0.00580 0 + 1 0.000D+00 0.000D+00 -115.01422470 164.388007 -0.49497 -0.90068 -0.00036 0 + 2 0.000D+00 0.110D-01 -115.04258260 162.169756 -0.31638 -0.53561 -0.00079 1 + 3 0.205D-01 0.530D-02 -115.04861387 163.194328 -0.40009 -0.61077 -0.00120 2 + 4 0.639D-02 0.112D-02 -115.04907744 163.038219 -0.38996 -0.59966 -0.00134 3 + 5 0.204D-02 0.202D-03 -115.04909844 163.044631 -0.39278 -0.59537 -0.00141 4 + 6 0.433D-03 0.354D-04 -115.04909924 163.044783 -0.39309 -0.59517 -0.00143 5 + 7 0.930D-04 0.736D-05 -115.04909927 163.043595 -0.39322 -0.59500 -0.00143 6 + 8 0.150D-04 0.237D-05 -115.04909927 163.043976 -0.39326 -0.59498 -0.00143 7 + 9 0.504D-05 0.490D-06 -115.04909927 163.043935 -0.39327 -0.59498 -0.00143 6 + 10 0.141D-05 0.872D-07 -115.04909927 163.043934 -0.39327 -0.59497 -0.00143 6 + 11 0.234D-06 0.326D-07 -115.04909927 163.043940 -0.39328 -0.59498 -0.00143 6 + 12 0.590D-07 0.136D-07 -115.04909927 163.043938 -0.39328 -0.59498 -0.00143 7 + 13 0.253D-07 0.304D-08 -115.04909927 163.043938 -0.39328 -0.59498 -0.00143 7 + 14 0.757D-08 0.656D-09 -115.04909927 163.043938 -0.39328 -0.59498 -0.00143 7 + 15 0.167D-08 0.154D-09 -115.04909927 163.043938 -0.39328 -0.59498 -0.00143 7 + 16 0.342D-09 0.468D-10 -115.04909927 163.043938 -0.39328 -0.59498 -0.00143 7 + 17 0.904D-10 0.172D-10 -115.04909927 163.043938 -0.39328 -0.59498 -0.00143 7 + 18 0.439D-10 0.343D-11 -115.04909927 163.043938 -0.39328 -0.59498 -0.00143 7 + 19 0.793D-11 0.930D-12 -115.04909927 163.043938 -0.39328 -0.59498 -0.00143 7 + 20 0.222D-11 0.403D-12 -115.04909927 163.043938 -0.39328 -0.59498 -0.00143 7 + 21 0.716D-12 0.149D-12 -115.04909927 163.043938 -0.39328 -0.59498 -0.00143 7 + 22 0.313D-12 0.343D-13 -115.04909927 163.043938 -0.39328 -0.59498 -0.00143 0 Final occupancy: 9 - !RHF STATE 1.1 Energy -115.049100571018 - Nuclear energy 40.30778161 - One-electron energy -236.87884995 - Two-electron energy 81.52196776 - Virial quotient -1.00092530 - !RHF STATE 1.1 Dipole moment -0.39326896 -0.59497258 -0.00579624 - Dipole moment /Debye -0.99952453 -1.51217040 -0.01473161 + !RHF STATE 1.1 Energy -115.049099270878 + Nuclear energy 40.30778288 + One-electron energy -236.87885119 + Two-electron energy 81.52196904 + Virial quotient -1.00092535 + !RHF STATE 1.1 Dipole moment -0.39327594 -0.59497563 -0.00143079 + Dipole moment /Debye -0.99954226 -1.51217815 -0.00363647 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 - -20.549944 -11.274705 -1.349890 -0.921308 -0.682808 -0.613708 -0.584887 -0.497099 -0.443109 0.184567 + -20.549944 -11.274706 -1.349890 -0.921307 -0.682805 -0.613719 -0.584883 -0.497096 -0.443107 0.184566 11.1 - 0.224403 + 0.224401 ********************************************************************************************************************************** @@ -248,8 +250,8 @@ GEOM BASIS RHF PROGRAMS * TOTAL RHF INT - CPU TIMES * 0.26 0.08 0.14 - REAL TIME * 0.49 SEC + CPU TIMES * 0.46 0.12 0.28 + REAL TIME * 0.68 SEC DISK USED * 24.53 MB GA USED * 0.00 MB (max) 0.00 MB (current) ********************************************************************************************************************************** @@ -281,69 +283,69 @@ Memory could be reduced to 0.96 Mwords without degradation in triples - Integral transformation finished. Total CPU: 0.01 sec, npass= 1 Memory used: 0.66 MW + Integral transformation finished. Total CPU: 0.02 sec, npass= 1 Memory used: 0.66 MW - Reference energy: -115.04910057 + Reference energy: -115.04909927 - MP2 singlet pair energy: -0.21864888 - MP2 triplet pair energy: -0.11983718 - MP2 correlation energy: -0.33848605 - MP2 total energy: -115.38758662 + MP2 singlet pair energy: -0.21864908 + MP2 triplet pair energy: -0.11983733 + MP2 correlation energy: -0.33848642 + MP2 total energy: -115.38758569 - SCS-MP2 correlation energy: -0.33694401 (PS= 1.200000 PT= 0.333333) - SCS-MP2 total energy: -115.38604458 + SCS-MP2 correlation energy: -0.33694435 (PS= 1.200000 PT= 0.333333) + SCS-MP2 total energy: -115.38604363 ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME - 1 1.10733701 -0.36128541 -115.41038598 -0.02279936 -0.01411778 0.91D-03 0.17D-02 1 1 0.05 - 2 1.11586464 -0.36323082 -115.41233139 -0.00194541 -0.00925139 0.20D-04 0.16D-03 2 2 0.08 - 3 1.11774738 -0.36335825 -115.41245882 -0.00012743 -0.00120479 0.95D-05 0.86D-05 3 3 0.12 - 4 1.11826302 -0.36335690 -115.41245747 0.00000135 -0.00025511 0.34D-06 0.68D-06 4 4 0.15 - 5 1.11836132 -0.36335731 -115.41245788 -0.00000041 -0.00003610 0.10D-06 0.49D-07 5 5 0.18 - 6 1.11838043 -0.36335595 -115.41245652 0.00000136 -0.00000437 0.16D-07 0.41D-08 6 6 0.22 - 7 1.11838520 -0.36335553 -115.41245610 0.00000042 -0.00000035 0.20D-08 0.72D-09 6 1 0.25 - 8 1.11838647 -0.36335563 -115.41245620 -0.00000010 0.00000075 0.26D-09 0.72D-10 6 3 0.28 - 9 1.11838754 -0.36335551 -115.41245608 0.00000012 -0.00000038 0.13D-10 0.10D-10 6 2 0.31 - 10 1.11838746 -0.36335551 -115.41245608 -0.00000000 0.00000007 0.11D-11 0.88D-12 6 5 0.34 - 11 1.11838749 -0.36335551 -115.41245608 0.00000000 -0.00000000 0.19D-12 0.51D-13 6 4 0.37 - 12 1.11838748 -0.36335551 -115.41245608 -0.00000000 0.00000001 0.19D-13 0.10D-13 6 1 0.40 - 13 1.11838748 -0.36335551 -115.41245608 -0.00000000 -0.00000000 0.24D-14 0.95D-15 6 6 0.43 - 14 1.11838748 -0.36335551 -115.41245608 0.00000000 -0.00000000 0.23D-15 0.13D-15 6 3 0.47 - 15 1.11838748 -0.36335551 -115.41245608 -0.00000000 -0.00000000 0.28D-16 0.17D-16 6 2 0.50 - 16 1.11838748 -0.36335551 -115.41245608 -0.00000000 -0.00000000 0.65D-17 0.17D-17 6 5 0.53 - 17 1.11838748 -0.36335551 -115.41245608 -0.00000000 -0.00000000 0.77D-18 0.28D-18 6 4 0.56 - 18 1.11838748 -0.36335551 -115.41245608 0.00000000 -0.00000000 0.14D-18 0.53D-19 6 1 0.59 - 19 1.11838748 -0.36335551 -115.41245608 -0.00000000 -0.00000000 0.22D-19 0.58D-20 6 6 0.62 - 20 1.11838748 -0.36335551 -115.41245608 0.00000000 0.00000000 0.41D-20 0.10D-20 6 3 0.66 - - Norm of t1 vector: 0.04167140 S-energy: -0.00000000 T1 diagnostic: 0.00787515 - D1 diagnostic: 0.01752015 - - - Total CPU time for triples: 0.16 sec + 1 1.10733718 -0.36128578 -115.41038505 -0.02279936 -0.01411777 0.91D-03 0.17D-02 1 1 0.07 + 2 1.11586482 -0.36323119 -115.41233046 -0.00194541 -0.00925140 0.20D-04 0.16D-03 2 2 0.12 + 3 1.11774756 -0.36335861 -115.41245788 -0.00012743 -0.00120479 0.95D-05 0.86D-05 3 3 0.17 + 4 1.11826320 -0.36335726 -115.41245654 0.00000135 -0.00025511 0.34D-06 0.68D-06 4 4 0.22 + 5 1.11836151 -0.36335767 -115.41245694 -0.00000041 -0.00003610 0.10D-06 0.49D-07 5 5 0.27 + 6 1.11838061 -0.36335631 -115.41245558 0.00000136 -0.00000437 0.16D-07 0.41D-08 6 6 0.32 + 7 1.11838538 -0.36335589 -115.41245516 0.00000042 -0.00000035 0.20D-08 0.72D-09 6 1 0.37 + 8 1.11838665 -0.36335599 -115.41245527 -0.00000010 0.00000075 0.26D-09 0.72D-10 6 3 0.42 + 9 1.11838772 -0.36335587 -115.41245514 0.00000012 -0.00000038 0.13D-10 0.10D-10 6 2 0.47 + 10 1.11838764 -0.36335587 -115.41245514 -0.00000000 0.00000007 0.11D-11 0.88D-12 6 5 0.52 + 11 1.11838768 -0.36335587 -115.41245514 0.00000000 -0.00000000 0.19D-12 0.51D-13 6 4 0.57 + 12 1.11838766 -0.36335587 -115.41245514 -0.00000000 0.00000001 0.19D-13 0.10D-13 6 1 0.62 + 13 1.11838766 -0.36335587 -115.41245514 -0.00000000 -0.00000000 0.25D-14 0.96D-15 6 6 0.67 + 14 1.11838766 -0.36335587 -115.41245514 0.00000000 -0.00000000 0.25D-15 0.13D-15 6 3 0.72 + 15 1.11838766 -0.36335587 -115.41245514 -0.00000000 -0.00000000 0.35D-16 0.18D-16 6 2 0.77 + 16 1.11838766 -0.36335587 -115.41245514 -0.00000000 -0.00000000 0.82D-17 0.20D-17 6 5 0.82 + 17 1.11838766 -0.36335587 -115.41245514 -0.00000000 -0.00000000 0.11D-17 0.34D-18 6 4 0.87 + 18 1.11838766 -0.36335587 -115.41245514 0.00000000 -0.00000000 0.20D-18 0.70D-19 6 1 0.91 + 19 1.11838766 -0.36335587 -115.41245514 -0.00000000 -0.00000000 0.35D-19 0.79D-20 6 6 0.97 + 20 1.11838766 -0.36335587 -115.41245514 0.00000000 0.00000000 0.60D-20 0.16D-20 6 3 1.02 + + Norm of t1 vector: 0.04167147 S-energy: -0.00000000 T1 diagnostic: 0.00787517 + D1 diagnostic: 0.01752117 + + + Total CPU time for triples: 0.24 sec RESULTS ======= - Reference energy -115.049100571018 - CCSD singlet pair energy -0.254604634687 - CCSD triplet pair energy -0.108750872911 - CCSD correlation energy -0.363355507599 + Reference energy -115.049099270879 + CCSD singlet pair energy -0.254604878562 + CCSD triplet pair energy -0.108750993949 + CCSD correlation energy -0.363355872512 - Triples (T) contribution -0.007738679977 - Total correlation energy -0.371094187576 + Triples (T) contribution -0.007738709037 + Total correlation energy -0.371094581548 - CCSD total energy -115.412456078617 - CCSD[T] energy -115.420484843167 - CCSD-T energy -115.420044743381 - !CCSD(T) total energy -115.420194758594 + CCSD total energy -115.412455143390 + CCSD[T] energy -115.420483938907 + CCSD-T energy -115.420043836501 + !CCSD(T) total energy -115.420193852427 Timing summary (sec): STEP CPU(USER) SYS CPU(TOT) WALL - Transformation 0.01 0.01 0.02 0.02 - CCSD iterations 0.65 0.04 0.69 0.71 - Triples 0.16 0.00 0.16 0.17 + Transformation 0.02 0.01 0.03 0.03 + CCSD iterations 1.01 0.04 1.05 1.07 + Triples 0.24 0.00 0.24 0.25 Program statistics: @@ -365,13 +367,13 @@ GEOM BASIS RHF PROGRAMS * TOTAL CCSD(T) RHF INT - CPU TIMES * 1.09 0.83 0.08 0.14 - REAL TIME * 1.40 SEC + CPU TIMES * 1.75 1.29 0.12 0.28 + REAL TIME * 2.07 SEC DISK USED * 25.96 MB GA USED * 0.00 MB (max) 0.00 MB (current) ********************************************************************************************************************************** CCSD(T) RHF-SCF - -115.42019476 -115.04910057 + -115.42019385 -115.04909927 ********************************************************************************************************************************** Variable memory released diff --git a/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/124/input.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/124/input.dat new file mode 100644 index 00000000..fdc82784 --- /dev/null +++ b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/124/input.dat @@ -0,0 +1,20 @@ +*** Optimization of min3 +memory,1000,m +gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 +geomtyp=xyz + + bohr + geometry = { + 6 + arbitrary comment + C -1.3745165207 -0.0251288090 0.0015491302 + O 1.3039478434 0.1212482405 0.0002182260 + H -2.0696433320 1.9078286384 0.0043546131 + H -2.1112152476 -0.9765607257 1.6779987208 + H -2.1119373683 -0.9854003998 -1.6839319196 + H 1.9396404652 -1.5721190643 -0.0001971805 +} + +basis=cc-pvdz +{rhf;maxit,200} +{ccsd(t);maxit,200} diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/125/output.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/124/output.dat similarity index 100% rename from Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/125/output.dat rename to examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/124/output.dat diff --git a/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/125/input.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/125/input.dat new file mode 100644 index 00000000..eadb60d8 --- /dev/null +++ b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/125/input.dat @@ -0,0 +1,20 @@ +*** Optimization of min3 +memory,1000,m +gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 +geomtyp=xyz + + bohr + geometry = { + 6 + arbitrary comment + C -1.3756269627 -0.0234151519 -0.0015529917 + O 1.3080865831 0.1201543363 -0.0002064983 + H -2.0861105617 1.9113748350 -0.0045204399 + H -2.1067341966 -0.9819809568 1.6859364802 + H -2.1060342831 -0.9733958009 -1.6798660722 + H 1.9426952610 -1.5828693817 0.0002011118 +} + +basis=cc-pvdz +{rhf;maxit,200} +{ccsd(t);maxit,200} diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/124/output.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/125/output.dat similarity index 100% rename from Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/124/output.dat rename to examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/125/output.dat diff --git a/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/126/input.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/126/input.dat new file mode 100644 index 00000000..62859b18 --- /dev/null +++ b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/126/input.dat @@ -0,0 +1,20 @@ +*** Optimization of min3 +memory,1000,m +gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 +geomtyp=xyz + + bohr + geometry = { + 6 + arbitrary comment + C -1.3785496283 -0.0244540527 0.0015512297 + O 1.3078948525 0.1179105919 0.0002176018 + H -2.0777615476 1.9112720522 0.0043557477 + H -2.1148908278 -0.9742988334 1.6790020140 + H -2.1156050768 -0.9831424628 -1.6849347823 + H 1.9551880679 -1.5774194152 -0.0002002209 +} + +basis=cc-pvdz +{rhf;maxit,200} +{ccsd(t);maxit,200} diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/127/output.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/126/output.dat similarity index 100% rename from Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/127/output.dat rename to examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/126/output.dat diff --git a/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/127/input.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/127/input.dat new file mode 100644 index 00000000..3ee44ab2 --- /dev/null +++ b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/127/input.dat @@ -0,0 +1,20 @@ +*** Optimization of min3 +memory,1000,m +gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 +geomtyp=xyz + + bohr + geometry = { + 6 + arbitrary comment + C -1.3715970075 -0.0241028196 -0.0015508674 + O 1.3041354242 0.1234566257 -0.0002071330 + H -2.0779680466 1.9079448885 -0.0045192227 + H -2.1030692579 -0.9842461285 1.6849387846 + H -2.1023616718 -0.9756648302 -1.6788679459 + H 1.9271363996 -1.5775198559 0.0001979744 +} + +basis=cc-pvdz +{rhf;maxit,200} +{ccsd(t);maxit,200} diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/126/output.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/127/output.dat similarity index 100% rename from Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/126/output.dat rename to examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/127/output.dat diff --git a/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/128/input.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/128/input.dat new file mode 100644 index 00000000..91d9820e --- /dev/null +++ b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/128/input.dat @@ -0,0 +1,20 @@ +*** Optimization of min3 +memory,1000,m +gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 +geomtyp=xyz + + bohr + geometry = { + 6 + arbitrary comment + C -1.3748525751 -0.0257921639 0.0000003787 + O 1.3049789101 0.1203305944 0.0000003065 + H -2.0783178940 1.9156475409 -0.0000802451 + H -2.1084094464 -0.9813366981 1.6780911733 + H -2.1084024181 -0.9814674541 -1.6780187183 + H 1.9412792636 -1.5775139393 -0.0000013052 +} + +basis=cc-pvdz +{rhf;maxit,200} +{ccsd(t);maxit,200} diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/129/output.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/128/output.dat similarity index 100% rename from Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/129/output.dat rename to examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/128/output.dat diff --git a/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/129/input.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/129/input.dat new file mode 100644 index 00000000..1cac0e35 --- /dev/null +++ b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/129/input.dat @@ -0,0 +1,20 @@ +*** Optimization of min3 +memory,1000,m +gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 +geomtyp=xyz + + bohr + geometry = { + 6 + arbitrary comment + C -1.3752976786 -0.0227657553 0.0000003216 + O 1.3070489525 0.1210729294 0.0000002934 + H -2.0774224889 1.9035763346 -0.0000795750 + H -2.1095644903 -0.9772076886 1.6858580814 + H -2.1095574583 -0.9773394126 -1.6857862163 + H 1.9410690037 -1.5774685275 -0.0000013150 +} + +basis=cc-pvdz +{rhf;maxit,200} +{ccsd(t);maxit,200} diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/128/output.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/129/output.dat similarity index 100% rename from Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/128/output.dat rename to examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/129/output.dat diff --git a/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/13/input.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/13/input.dat new file mode 100644 index 00000000..a24d3f54 --- /dev/null +++ b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/13/input.dat @@ -0,0 +1,20 @@ +*** Optimization of min3 +memory,1000,m +gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 +geomtyp=xyz + + bohr + geometry = { + 6 + arbitrary comment + C -1.3752672886 -0.0218693850 0.0000002727 + O 1.2995179743 0.1177297787 0.0000003289 + H -2.0772730411 1.9100975307 -0.0000798738 + H -2.1069472670 -0.9794260895 1.6832546803 + H -2.1069401721 -0.9795575008 -1.6831824960 + H 1.9431856346 -1.5771064540 -0.0000013220 +} + +basis=cc-pvdz +{rhf;maxit,200} +{ccsd(t);maxit,200} diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/13/output.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/13/output.dat similarity index 100% rename from Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/13/output.dat rename to examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/13/output.dat diff --git a/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/130/input.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/130/input.dat new file mode 100644 index 00000000..1966ceec --- /dev/null +++ b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/130/input.dat @@ -0,0 +1,20 @@ +*** Optimization of min3 +memory,1000,m +gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 +geomtyp=xyz + + bohr + geometry = { + 6 + arbitrary comment + C -1.3757488568 -0.0258378938 0.0000003773 + O 1.3035370058 0.1198387832 0.0000003063 + H -2.0786046374 1.9108413989 -0.0000800423 + H -2.1075752046 -0.9784206152 1.6731675195 + H -2.1075681535 -0.9785509803 -1.6730952665 + H 1.9422356866 -1.5780028129 -0.0000013043 +} + +basis=cc-pvdz +{rhf;maxit,200} +{ccsd(t);maxit,200} diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/131/output.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/130/output.dat similarity index 100% rename from Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/131/output.dat rename to examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/130/output.dat diff --git a/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/131/input.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/131/input.dat new file mode 100644 index 00000000..a586469b --- /dev/null +++ b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/131/input.dat @@ -0,0 +1,20 @@ +*** Optimization of min3 +memory,1000,m +gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 +geomtyp=xyz + + bohr + geometry = { + 6 + arbitrary comment + C -1.3744020757 -0.0227234328 0.0000003231 + O 1.3084906542 0.1215582481 0.0000002937 + H -2.0771452156 1.9083774187 -0.0000797774 + H -2.1103930351 -0.9801159494 1.6907907800 + H -2.1103860257 -0.9802480652 -1.6907187137 + H 1.9401115380 -1.5769803394 -0.0000013158 +} + +basis=cc-pvdz +{rhf;maxit,200} +{ccsd(t);maxit,200} diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/130/output.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/131/output.dat similarity index 100% rename from Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/130/output.dat rename to examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/131/output.dat diff --git a/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/132/input.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/132/input.dat new file mode 100644 index 00000000..7f62c73e --- /dev/null +++ b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/132/input.dat @@ -0,0 +1,20 @@ +*** Optimization of min3 +memory,1000,m +gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 +geomtyp=xyz + + bohr + geometry = { + 6 + arbitrary comment + C -1.3748496096 -0.0257940609 0.0008221592 + O 1.3049808064 0.1203294739 -0.0015428756 + H -2.0783203918 1.9156435610 0.0008407229 + H -2.1150617651 -0.9800352040 1.6801700754 + H -2.1017525174 -0.9827624813 -1.6759182712 + H 1.9412793174 -1.5775134087 -0.0043802208 +} + +basis=cc-pvdz +{rhf;maxit,200} +{ccsd(t);maxit,200} diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/133/output.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/132/output.dat similarity index 100% rename from Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/133/output.dat rename to examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/132/output.dat diff --git a/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/133/input.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/133/input.dat new file mode 100644 index 00000000..c7ce655c --- /dev/null +++ b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/133/input.dat @@ -0,0 +1,20 @@ +*** Optimization of min3 +memory,1000,m +gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 +geomtyp=xyz + + bohr + geometry = { + 6 + arbitrary comment + C -1.3752947108 -0.0227676676 -0.0008254288 + O 1.3070508087 0.1210718161 0.0015501259 + H -2.0774254793 1.9035723484 -0.0010099229 + H -2.1028963810 -0.9785115424 1.6837560912 + H -2.1162274158 -0.9760291454 -1.6878669465 + H 1.9410690182 -1.5774679290 0.0043876712 +} + +basis=cc-pvdz +{rhf;maxit,200} +{ccsd(t);maxit,200} diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/132/output.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/133/output.dat similarity index 100% rename from Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/132/output.dat rename to examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/133/output.dat diff --git a/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/134/input.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/134/input.dat new file mode 100644 index 00000000..2dc64626 --- /dev/null +++ b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/134/input.dat @@ -0,0 +1,20 @@ +*** Optimization of min3 +memory,1000,m +gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 +geomtyp=xyz + + bohr + geometry = { + 6 + arbitrary comment + C -1.3742987213 -0.0266489802 0.0000003814 + O 1.3029067778 0.1208813329 0.0000002966 + H -2.0700723886 1.9138596910 -0.0000802355 + H -2.1110057913 -0.9829799962 1.6771189693 + H -2.1109991926 -0.9831106861 -1.6770464926 + H 1.9397451560 -1.5721334815 -0.0000013292 +} + +basis=cc-pvdz +{rhf;maxit,200} +{ccsd(t);maxit,200} diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/135/output.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/134/output.dat similarity index 100% rename from Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/135/output.dat rename to examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/134/output.dat diff --git a/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/135/input.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/135/input.dat new file mode 100644 index 00000000..2c6465a8 --- /dev/null +++ b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/135/input.dat @@ -0,0 +1,20 @@ +*** Optimization of min3 +memory,1000,m +gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 +geomtyp=xyz + + bohr + geometry = { + 6 + arbitrary comment + C -1.3758542793 -0.0219088858 0.0000003190 + O 1.3091156501 0.1205297904 0.0000003026 + H -2.0856442851 1.9053352962 -0.0000795837 + H -2.1069692308 -0.9755590558 1.6868213061 + H -2.1069617669 -0.9756908450 -1.6867494622 + H 1.9425897521 -1.5828384200 -0.0000012918 +} + +basis=cc-pvdz +{rhf;maxit,200} +{ccsd(t);maxit,200} diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/134/output.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/135/output.dat similarity index 100% rename from Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/134/output.dat rename to examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/135/output.dat diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/128/input.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/136/input.dat similarity index 100% rename from Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/128/input.dat rename to examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/136/input.dat diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/137/output.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/136/output.dat similarity index 100% rename from Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/137/output.dat rename to examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/136/output.dat diff --git a/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/137/input.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/137/input.dat new file mode 100644 index 00000000..d3aa6997 --- /dev/null +++ b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/137/input.dat @@ -0,0 +1,20 @@ +*** Optimization of min3 +memory,1000,m +gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 +geomtyp=xyz + + bohr + geometry = { + 6 + arbitrary comment + C -1.3718226706 -0.0225968515 0.0000003249 + O 1.3051682584 0.1238291840 0.0000002920 + H -2.0775030694 1.9019069189 -0.0000795370 + H -2.1033026135 -0.9778268312 1.6858243229 + H -2.1032952884 -0.9779585669 -1.6857524942 + H 1.9270312235 -1.5774859734 -0.0000013186 +} + +basis=cc-pvdz +{rhf;maxit,200} +{ccsd(t);maxit,200} diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/136/output.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/137/output.dat similarity index 100% rename from Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/136/output.dat rename to examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/137/output.dat diff --git a/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/138/input.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/138/input.dat new file mode 100644 index 00000000..a74c09d9 --- /dev/null +++ b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/138/input.dat @@ -0,0 +1,20 @@ +*** Optimization of min3 +memory,1000,m +gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 +geomtyp=xyz + + bohr + geometry = { + 6 + arbitrary comment + C -1.3759698093 -0.0243210196 0.0000003485 + O 1.3045737799 0.1202123437 0.0000002997 + H -2.0781542727 1.9048097757 -0.0000797075 + H -2.1081560160 -0.9763611098 1.6770457930 + H -2.1081489633 -0.9764919584 -1.6769738346 + H 1.9421311214 -1.5779801516 -0.0000013092 +} + +basis=cc-pvdz +{rhf;maxit,200} +{ccsd(t);maxit,200} diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/139/output.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/138/output.dat similarity index 100% rename from Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/139/output.dat rename to examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/138/output.dat diff --git a/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/139/input.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/139/input.dat new file mode 100644 index 00000000..6eb3b014 --- /dev/null +++ b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/139/input.dat @@ -0,0 +1,20 @@ +*** Optimization of min3 +memory,1000,m +gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 +geomtyp=xyz + + bohr + geometry = { + 6 + arbitrary comment + C -1.3741779243 -0.0242329673 0.0000003515 + O 1.3074573880 0.1211894755 0.0000003003 + H -2.0775902478 1.9144170070 -0.0000801126 + H -2.1098188079 -0.9821854595 1.6869021526 + H -2.1098118007 -0.9823170908 -1.6868297910 + H 1.9402172327 -1.5770030850 -0.0000013108 +} + +basis=cc-pvdz +{rhf;maxit,200} +{ccsd(t);maxit,200} diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/138/output.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/139/output.dat similarity index 100% rename from Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/138/output.dat rename to examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/139/output.dat diff --git a/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/14/input.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/14/input.dat new file mode 100644 index 00000000..5d2eb8f5 --- /dev/null +++ b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/14/input.dat @@ -0,0 +1,20 @@ +*** Optimization of min3 +memory,1000,m +gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 +geomtyp=xyz + + bohr + geometry = { + 6 + arbitrary comment + C -1.3742852382 -0.0267712865 0.0015523443 + O 1.3059538247 0.1214740887 0.0002112375 + H -2.0779717795 1.9098581219 0.0043561952 + H -2.1089165731 -0.9741329718 1.6791764883 + H -2.1096328927 -0.9829715971 -1.6851105908 + H 1.9411284987 -1.5775884752 -0.0001940846 +} + +basis=cc-pvdz +{rhf;maxit,200} +{ccsd(t);maxit,200} diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/14/output.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/14/output.dat similarity index 100% rename from Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/14/output.dat rename to examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/14/output.dat diff --git a/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/140/input.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/140/input.dat new file mode 100644 index 00000000..59989d00 --- /dev/null +++ b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/140/input.dat @@ -0,0 +1,20 @@ +*** Optimization of min3 +memory,1000,m +gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 +geomtyp=xyz + + bohr + geometry = { + 6 + arbitrary comment + C -1.3759668497 -0.0243229163 0.0008222637 + O 1.3045756724 0.1202112290 -0.0015410502 + H -2.0781567485 1.9048057971 0.0008396075 + H -2.1148055043 -0.9750605480 1.6791241316 + H -2.1015019070 -0.9777860689 -1.6748739378 + H 1.9421311771 -1.5779796129 -0.0043794248 +} + +basis=cc-pvdz +{rhf;maxit,200} +{ccsd(t);maxit,200} diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/141/output.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/140/output.dat similarity index 100% rename from Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/141/output.dat rename to examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/140/output.dat diff --git a/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/141/input.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/141/input.dat new file mode 100644 index 00000000..66c8a852 --- /dev/null +++ b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/141/input.dat @@ -0,0 +1,20 @@ +*** Optimization of min3 +memory,1000,m +gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 +geomtyp=xyz + + bohr + geometry = { + 6 + arbitrary comment + C -1.3741749505 -0.0242348796 -0.0008252499 + O 1.3074592484 0.1211883558 0.0015519640 + H -2.0775932623 1.9144130195 -0.0010121330 + H -2.1031478695 -0.9834902398 1.6847996233 + H -2.1164845711 -0.9810058807 -1.6889110746 + H 1.9402172449 -1.5770024953 0.0043884601 +} + +basis=cc-pvdz +{rhf;maxit,200} +{ccsd(t);maxit,200} diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/140/output.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/141/output.dat similarity index 100% rename from Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/140/output.dat rename to examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/141/output.dat diff --git a/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/142/input.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/142/input.dat new file mode 100644 index 00000000..d352752c --- /dev/null +++ b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/142/input.dat @@ -0,0 +1,20 @@ +*** Optimization of min3 +memory,1000,m +gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 +geomtyp=xyz + + bohr + geometry = { + 6 + arbitrary comment + C -1.3754110332 -0.0251752747 0.0000003510 + O 1.3025080428 0.1207558617 0.0000002902 + H -2.0699344481 1.9030241068 -0.0000796978 + H -2.1107436993 -0.9779984806 1.6760795311 + H -2.1107370764 -0.9781292636 -1.6760075516 + H 1.9405940541 -1.5726090696 -0.0000013327 +} + +basis=cc-pvdz +{rhf;maxit,200} +{ccsd(t);maxit,200} diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/143/output.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/142/output.dat similarity index 100% rename from Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/143/output.dat rename to examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/142/output.dat diff --git a/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/143/input.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/143/input.dat new file mode 100644 index 00000000..b7eaf5ab --- /dev/null +++ b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/143/input.dat @@ -0,0 +1,20 @@ +*** Optimization of min3 +memory,1000,m +gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 +geomtyp=xyz + + bohr + geometry = { + 6 + arbitrary comment + C -1.3747295942 -0.0233735208 0.0000003488 + O 1.3095304710 0.1206391101 0.0000003098 + H -2.0858377006 1.9161780870 -0.0000801212 + H -2.1072148712 -0.9805308866 1.6878713094 + H -2.1072074323 -0.9806625835 -1.6877989696 + H 1.9417349673 -1.5823823261 -0.0000012872 +} + +basis=cc-pvdz +{rhf;maxit,200} +{ccsd(t);maxit,200} diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/142/output.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/143/output.dat similarity index 100% rename from Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/142/output.dat rename to examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/143/output.dat diff --git a/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/144/input.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/144/input.dat new file mode 100644 index 00000000..8659a9f1 --- /dev/null +++ b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/144/input.dat @@ -0,0 +1,20 @@ +*** Optimization of min3 +memory,1000,m +gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 +geomtyp=xyz + + bohr + geometry = { + 6 + arbitrary comment + C -1.3794448879 -0.0245002301 0.0000003453 + O 1.3064539228 0.1174127186 0.0000003007 + H -2.0780449981 1.9064692734 -0.0000797454 + H -2.1144194233 -0.9757414236 1.6770793279 + H -2.1144126636 -0.9758722602 -1.6770073326 + H 1.9561438901 -1.5779001981 -0.0000013059 +} + +basis=cc-pvdz +{rhf;maxit,200} +{ccsd(t);maxit,200} diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/145/output.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/144/output.dat similarity index 100% rename from Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/145/output.dat rename to examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/144/output.dat diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/149/input.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/145/input.dat similarity index 100% rename from Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/149/input.dat rename to examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/145/input.dat diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/144/output.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/145/output.dat similarity index 100% rename from Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/144/output.dat rename to examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/145/output.dat diff --git a/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/146/input.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/146/input.dat new file mode 100644 index 00000000..4f5283be --- /dev/null +++ b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/146/input.dat @@ -0,0 +1,20 @@ +*** Optimization of min3 +memory,1000,m +gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 +geomtyp=xyz + + bohr + geometry = { + 6 + arbitrary comment + C -1.3750701475 -0.0242787570 0.0008241142 + O 1.3060182494 0.1207001621 -0.0015462058 + H -2.0778764357 1.9096089397 0.0008457580 + H -2.1156488571 -0.9779667912 1.6840536156 + H -2.1023216824 -0.9807033693 -1.6798004293 + H 1.9411747133 -1.5774923043 -0.0043852627 +} + +basis=cc-pvdz +{rhf;maxit,200} +{ccsd(t);maxit,200} diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/146/output.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/146/output.dat similarity index 100% rename from Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/146/output.dat rename to examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/146/output.dat diff --git a/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/147/input.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/147/input.dat new file mode 100644 index 00000000..7119ddc4 --- /dev/null +++ b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/147/input.dat @@ -0,0 +1,20 @@ +*** Optimization of min3 +memory,1000,m +gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 +geomtyp=xyz + + bohr + geometry = { + 6 + arbitrary comment + C -1.3750701389 -0.0242787719 -0.0008234138 + O 1.3060182236 0.1207001635 0.0015468059 + H -2.0778769539 1.9096089347 -0.0010055774 + H -2.1023284352 -0.9805721489 1.6798727609 + H -2.1156415501 -0.9780980498 -1.6839816282 + H 1.9411746946 -1.5774922475 0.0043826426 +} + +basis=cc-pvdz +{rhf;maxit,200} +{ccsd(t);maxit,200} diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/147/output.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/147/output.dat similarity index 100% rename from Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/147/output.dat rename to examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/147/output.dat diff --git a/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/148/input.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/148/input.dat new file mode 100644 index 00000000..d5147a23 --- /dev/null +++ b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/148/input.dat @@ -0,0 +1,20 @@ +*** Optimization of min3 +memory,1000,m +gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 +geomtyp=xyz + + bohr + geometry = { + 6 + arbitrary comment + C -1.3745118652 -0.0251331530 0.0008259143 + O 1.3039515735 0.1212472616 -0.0015467258 + H -2.0696456874 1.9078235518 0.0008502569 + H -2.1182407644 -0.9796041255 1.6830783176 + H -2.1049215538 -0.9823478980 -1.6788340854 + H 1.9396441373 -1.5721177570 -0.0043820875 +} + +basis=cc-pvdz +{rhf;maxit,200} +{ccsd(t);maxit,200} diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/149/output.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/148/output.dat similarity index 100% rename from Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/149/output.dat rename to examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/148/output.dat diff --git a/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/149/input.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/149/input.dat new file mode 100644 index 00000000..623e3de5 --- /dev/null +++ b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/149/input.dat @@ -0,0 +1,20 @@ +*** Optimization of min3 +memory,1000,m +gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 +geomtyp=xyz + + bohr + geometry = { + 6 + arbitrary comment + C -1.3756222974 -0.0234194559 -0.0008216173 + O 1.3080903832 0.1201533887 0.0015462962 + H -2.0861134934 1.9113702664 -0.0010010957 + H -2.0997287575 -0.9789175274 1.6808328856 + H -2.1130489418 -0.9764507533 -1.6849507371 + H 1.9426989469 -1.5828680386 0.0043858582 +} + +basis=cc-pvdz +{rhf;maxit,200} +{ccsd(t);maxit,200} diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/148/output.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/149/output.dat similarity index 100% rename from Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/148/output.dat rename to examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/149/output.dat diff --git a/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/15/input.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/15/input.dat new file mode 100644 index 00000000..06d5395d --- /dev/null +++ b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/15/input.dat @@ -0,0 +1,20 @@ +*** Optimization of min3 +memory,1000,m +gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 +geomtyp=xyz + + bohr + geometry = { + 6 + arbitrary comment + C -1.3758650397 -0.0217736618 -0.0015499526 + O 1.3060706298 0.1199269661 -0.0002134441 + H -2.0777790116 1.9093725999 -0.0045188308 + H -2.1090311339 -0.9844218285 1.6847576241 + H -2.1083263469 -0.9758354517 -1.6786879810 + H 1.9412067422 -1.5774007440 0.0002041744 +} + +basis=cc-pvdz +{rhf;maxit,200} +{ccsd(t);maxit,200} diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/15/output.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/15/output.dat similarity index 100% rename from Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/15/output.dat rename to examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/15/output.dat diff --git a/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/150/input.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/150/input.dat new file mode 100644 index 00000000..14aaa8a8 --- /dev/null +++ b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/150/input.dat @@ -0,0 +1,20 @@ +*** Optimization of min3 +memory,1000,m +gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 +geomtyp=xyz + + bohr + geometry = { + 6 + arbitrary comment + C -1.3785449706 -0.0244584089 0.0008280078 + O 1.3078985956 0.1179096063 -0.0015422620 + H -2.0777638973 1.9112669389 0.0008510525 + H -2.1219191120 -0.9773396780 1.6840825113 + H -2.1085865304 -0.9800924843 -1.6798360215 + H 1.9551917548 -1.5774180939 -0.0043916981 +} + +basis=cc-pvdz +{rhf;maxit,200} +{ccsd(t);maxit,200} diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/151/output.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/150/output.dat similarity index 100% rename from Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/151/output.dat rename to examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/150/output.dat diff --git a/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/151/input.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/151/input.dat new file mode 100644 index 00000000..1599faae --- /dev/null +++ b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/151/input.dat @@ -0,0 +1,20 @@ +*** Optimization of min3 +memory,1000,m +gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 +geomtyp=xyz + + bohr + geometry = { + 6 + arbitrary comment + C -1.3715923448 -0.0241071119 -0.0008194931 + O 1.3041392110 0.1234556847 0.0015508078 + H -2.0779709830 1.9079403472 -0.0010002618 + H -2.0960665564 -0.9811801835 1.6798361342 + H -2.1093735578 -0.9787223303 -1.6839516934 + H 1.9271400711 -1.5775185262 0.0043760964 +} + +basis=cc-pvdz +{rhf;maxit,200} +{ccsd(t);maxit,200} diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/150/output.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/151/output.dat similarity index 100% rename from Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/150/output.dat rename to examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/151/output.dat diff --git a/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/152/input.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/152/input.dat new file mode 100644 index 00000000..1e0e4304 --- /dev/null +++ b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/152/input.dat @@ -0,0 +1,20 @@ +*** Optimization of min3 +memory,1000,m +gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 +geomtyp=xyz + + bohr + geometry = { + 6 + arbitrary comment + C -1.3745148226 -0.0251312560 0.0000003524 + O 1.3039496927 0.1212483802 0.0000002904 + H -2.0696431984 1.9078275107 -0.0000799006 + H -2.1115832681 -0.9809136461 1.6810030703 + H -2.1115766687 -0.9810448198 -1.6809308890 + H 1.9396441051 -1.5721182890 -0.0000013336 +} + +basis=cc-pvdz +{rhf;maxit,200} +{ccsd(t);maxit,200} diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/153/output.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/152/output.dat similarity index 100% rename from Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/153/output.dat rename to examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/152/output.dat diff --git a/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/153/input.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/153/input.dat new file mode 100644 index 00000000..726250f6 --- /dev/null +++ b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/153/input.dat @@ -0,0 +1,20 @@ +*** Optimization of min3 +memory,1000,m +gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 +geomtyp=xyz + + bohr + geometry = { + 6 + arbitrary comment + C -1.3756252737 -0.0234175446 0.0000003472 + O 1.3080885109 0.1201545044 0.0000003095 + H -2.0861104928 1.9113742741 -0.0000799188 + H -2.1063916384 -0.9776217070 1.6829385050 + H -2.1063841774 -0.9777530121 -1.6828663666 + H 1.9426989113 -1.5828686348 -0.0000012864 +} + +basis=cc-pvdz +{rhf;maxit,200} +{ccsd(t);maxit,200} diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/152/output.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/153/output.dat similarity index 100% rename from Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/152/output.dat rename to examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/153/output.dat diff --git a/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/154/input.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/154/input.dat new file mode 100644 index 00000000..35c3eff8 --- /dev/null +++ b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/154/input.dat @@ -0,0 +1,20 @@ +*** Optimization of min3 +memory,1000,m +gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 +geomtyp=xyz + + bohr + geometry = { + 6 + arbitrary comment + C -1.3779840180 -0.0253132873 0.0000003491 + O 1.3058370004 0.1184615297 0.0000002914 + H -2.0695253165 1.9094687647 -0.0000799385 + H -2.1178476568 -0.9802909461 1.6810330835 + H -2.1178413505 -0.9804221066 -1.6809608652 + H 1.9536371815 -1.5720360744 -0.0000013303 +} + +basis=cc-pvdz +{rhf;maxit,200} +{ccsd(t);maxit,200} diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/155/output.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/154/output.dat similarity index 100% rename from Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/155/output.dat rename to examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/154/output.dat diff --git a/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/155/input.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/155/input.dat new file mode 100644 index 00000000..15e9c05f --- /dev/null +++ b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/155/input.dat @@ -0,0 +1,20 @@ +*** Optimization of min3 +memory,1000,m +gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 +geomtyp=xyz + + bohr + geometry = { + 6 + arbitrary comment + C -1.3721418585 -0.0232482935 0.0000003504 + O 1.3062164507 0.1229136309 0.0000003084 + H -2.0861990573 1.9096889804 -0.0000798807 + H -2.1001238611 -0.9782341960 1.6829029358 + H -2.1001161075 -0.9783655116 -1.6828308341 + H 1.9286402737 -1.5828867303 -0.0000012897 +} + +basis=cc-pvdz +{rhf;maxit,200} +{ccsd(t);maxit,200} diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/154/output.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/155/output.dat similarity index 100% rename from Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/154/output.dat rename to examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/155/output.dat diff --git a/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/156/input.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/156/input.dat new file mode 100644 index 00000000..7a559d77 --- /dev/null +++ b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/156/input.dat @@ -0,0 +1,20 @@ +*** Optimization of min3 +memory,1000,m +gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 +geomtyp=xyz + + bohr + geometry = { + 6 + arbitrary comment + C -1.3785479283 -0.0244565090 0.0000003468 + O 1.3078967080 0.1179107291 0.0000003010 + H -2.0777614086 1.9112709095 -0.0000799480 + H -2.1152549914 -0.9786536954 1.6820061675 + H -2.1152482547 -0.9787849232 -1.6819339706 + H 1.9551917150 -1.5774186310 -0.0000013067 +} + +basis=cc-pvdz +{rhf;maxit,200} +{ccsd(t);maxit,200} diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/157/output.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/156/output.dat similarity index 100% rename from Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/157/output.dat rename to examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/156/output.dat diff --git a/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/157/input.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/157/input.dat new file mode 100644 index 00000000..2e2c9448 --- /dev/null +++ b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/157/input.dat @@ -0,0 +1,20 @@ +*** Optimization of min3 +memory,1000,m +gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 +geomtyp=xyz + + bohr + geometry = { + 6 + arbitrary comment + C -1.3715953205 -0.0241052032 0.0000003532 + O 1.3041373459 0.1234567962 0.0000002989 + H -2.0779679828 1.9079443426 -0.0000798720 + H -2.1027227838 -0.9798888434 1.6819405753 + H -2.1027154614 -0.9800200949 -1.6818684521 + H 1.9271400426 -1.5775191174 -0.0000013133 +} + +basis=cc-pvdz +{rhf;maxit,200} +{ccsd(t);maxit,200} diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/156/output.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/157/output.dat similarity index 100% rename from Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/156/output.dat rename to examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/157/output.dat diff --git a/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/16/input.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/16/input.dat new file mode 100644 index 00000000..ff72356c --- /dev/null +++ b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/16/input.dat @@ -0,0 +1,20 @@ +*** Optimization of min3 +memory,1000,m +gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 +geomtyp=xyz + + bohr + geometry = { + 6 + arbitrary comment + C -1.3740627531 -0.0282874696 0.0000004625 + O 1.3049170562 0.1211037764 0.0000002788 + H -2.0784140799 1.9158935250 -0.0000802479 + H -2.1087039327 -0.9805513721 1.6782998292 + H -2.1086969044 -0.9806821454 -1.6782274327 + H 1.9412364538 -1.5776084343 -0.0000012999 +} + +basis=cc-pvdz +{rhf;maxit,200} +{ccsd(t);maxit,200} diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/93/output.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/16/output.dat similarity index 100% rename from Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/93/output.dat rename to examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/16/output.dat diff --git a/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/17/input.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/17/input.dat new file mode 100644 index 00000000..9d8850b7 --- /dev/null +++ b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/17/input.dat @@ -0,0 +1,20 @@ +*** Optimization of min3 +memory,1000,m +gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 +geomtyp=xyz + + bohr + geometry = { + 6 + arbitrary comment + C -1.3760876748 -0.0202633691 0.0000002374 + O 1.3071039725 0.1202990295 0.0000003211 + H -2.0773259322 1.9033374154 -0.0000795723 + H -2.1092629957 -0.9779990909 1.6856455278 + H -2.1092559632 -0.9781307977 -1.6855736037 + H 1.9411044334 -1.5773753072 -0.0000013204 +} + +basis=cc-pvdz +{rhf;maxit,200} +{ccsd(t);maxit,200} diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/101/output.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/17/output.dat similarity index 100% rename from Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/101/output.dat rename to examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/17/output.dat diff --git a/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/18/input.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/18/input.dat new file mode 100644 index 00000000..d4139810 --- /dev/null +++ b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/18/input.dat @@ -0,0 +1,20 @@ +*** Optimization of min3 +memory,1000,m +gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 +geomtyp=xyz + + bohr + geometry = { + 6 + arbitrary comment + C -1.3751813183 -0.0268138770 0.0000004322 + O 1.3045127669 0.1209850153 0.0000002720 + H -2.0782527731 1.9050580094 -0.0000797104 + H -2.1084483704 -0.9755771021 1.6772496862 + H -2.1084413179 -0.9757079675 -1.6771777863 + H 1.9420868527 -1.5780761981 -0.0000013037 +} + +basis=cc-pvdz +{rhf;maxit,200} +{ccsd(t);maxit,200} diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/92/output.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/18/output.dat similarity index 56% rename from Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/92/output.dat rename to examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/18/output.dat index f9d8b78e..1832aa7d 100644 --- a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/92/output.dat +++ b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/18/output.dat @@ -1,8 +1,8 @@ - Primary working directories : /tmp/795519.92.gen6.q - Secondary working directories : /tmp/795519.92.gen6.q + Primary working directories : /tmp/601555.18.gen4.q + Secondary working directories : /tmp/601555.18.gen4.q Wavefunction directory : /home/vulcan/mel64643/wfu/ - Main file repository : /tmp/795519.92.gen6.q/ + Main file repository : /tmp/601555.18.gen4.q/ ARCHNAME : Linux/x86_64 FC : /opt/intel/compilers_and_libraries_2016.1.150/linux/bin/intel64/ifort @@ -11,7 +11,7 @@ id : ccgc Nodes nprocs - n083 1 + n040 1 ga_uses_ma=false, calling ma_init with nominal heap. GA-space will be limited to 8.0 MW (determined by -G option) @@ -27,12 +27,12 @@ geometry = { 6 arbitrary comment - C -1.3752525019 -0.0216982463 0.0000004751 - O 1.3053182928 0.1256875210 0.0000001986 - H -2.0760727105 1.9032501515 -0.0000796956 - H -2.1098892589 -0.9780237534 1.6857390435 - H -2.1098821450 -0.9781553068 -1.6856671026 - H 1.9420541635 -1.5811924859 -0.0000013291 + C -1.3751813183 -0.0268138770 0.0000004322 + O 1.3045127669 0.1209850153 0.0000002720 + H -2.0782527731 1.9050580094 -0.0000797104 + H -2.1084483704 -0.9755771021 1.6772496862 + H -2.1084413179 -0.9757079675 -1.6771777863 + H 1.9420868527 -1.5780761981 -0.0000013037 } basis=cc-pvdz @@ -41,7 +41,7 @@ Variables initialized (661), CPU time= 0.00 sec Commands initialized (458), CPU time= 0.01 sec, 486 directives. - Default parameters read. Elapsed time= 0.05 sec + Default parameters read. Elapsed time= 0.06 sec Checking input... Passed @@ -56,7 +56,7 @@ ********************************************************************************************************************************** LABEL * Optimization of min3 - Linux-4.4.3/n083(x86_64) 64 bit mpp version DATE: 24-Oct-22 TIME: 15:42:51 + Linux-4.4.3/n040(x86_64) 64 bit mpp version DATE: 06-Nov-21 TIME: 15:38:46 ********************************************************************************************************************************** SHA1: 9e8077add272b0f3cad6f7df79ec5211205f459d @@ -111,23 +111,23 @@ NR ATOM CHARGE X Y Z - 1 C 6.00 -1.375252502 -0.021698246 0.000000475 - 2 O 8.00 1.305318293 0.125687521 0.000000199 - 3 H 1.00 -2.076072711 1.903250151 -0.000079696 - 4 H 1.00 -2.109889259 -0.978023753 1.685739043 - 5 H 1.00 -2.109882145 -0.978155307 -1.685667103 - 6 H 1.00 1.942054163 -1.581192486 -0.000001329 + 1 C 6.00 -1.375181318 -0.026813877 0.000000432 + 2 O 8.00 1.304512767 0.120985015 0.000000272 + 3 H 1.00 -2.078252773 1.905058009 -0.000079710 + 4 H 1.00 -2.108448370 -0.975577102 1.677249686 + 5 H 1.00 -2.108441318 -0.975707967 -1.677177786 + 6 H 1.00 1.942086853 -1.578076198 -0.000001304 Bond lengths in Bohr (Angstrom) - 1-2 2.684619591 1-3 2.048554443 1-4 2.072670780 1-5 2.072671224 2-6 1.821777134 - ( 1.420639503) ( 1.084048323) ( 1.096810138) ( 1.096810374) ( 0.964042939) + 1-2 2.683766924 1-3 2.055830358 1-4 2.061794676 1-5 2.061794606 2-6 1.814747840 + ( 1.420188290) ( 1.087898571) ( 1.091054752) ( 1.091054715) ( 0.960323197) Bond angles - 1-2-6 107.31044334 2-1-3 106.85803509 2-1-4 112.28636498 2-1-5 112.28635313 + 1-2-6 107.41168466 2-1-3 106.84114581 2-1-4 112.36138895 2-1-5 112.36138870 - 3-1-4 108.19995213 3-1-5 108.19977665 4-1-5 108.83920589 + 3-1-4 108.10881836 3-1-5 108.10866172 4-1-5 108.87325732 NUCLEAR CHARGE: 18 NUMBER OF PRIMITIVE AOS: 82 @@ -137,12 +137,12 @@ NUMBER OF VALENCE ORBITALS: 12 ( 12A ) - NUCLEAR REPULSION ENERGY 40.29069444 + NUCLEAR REPULSION ENERGY 40.34329903 Eigenvalues of metric - 1 0.966E-02 0.177E-01 0.366E-01 0.376E-01 0.383E-01 0.476E-01 0.479E-01 0.516E-01 + 1 0.964E-02 0.176E-01 0.366E-01 0.370E-01 0.382E-01 0.470E-01 0.473E-01 0.517E-01 Contracted 2-electron integrals neglected if value below 1.0D-16 @@ -158,8 +158,8 @@ Memory used in sort: 1.25 MW - SORT1 READ 832256. AND WROTE 682147. INTEGRALS IN 2 RECORDS. CPU TIME: 0.01 SEC, REAL TIME: 0.01 SEC - SORT2 READ 682147. AND WROTE 692076. INTEGRALS IN 25 RECORDS. CPU TIME: 0.02 SEC, REAL TIME: 0.02 SEC + SORT1 READ 832256. AND WROTE 682148. INTEGRALS IN 2 RECORDS. CPU TIME: 0.01 SEC, REAL TIME: 0.01 SEC + SORT2 READ 682148. AND WROTE 692076. INTEGRALS IN 25 RECORDS. CPU TIME: 0.03 SEC, REAL TIME: 0.03 SEC FILE SIZES: FILE 1: 8.0 MBYTE, FILE 4: 8.4 MBYTE, TOTAL: 16.4 MBYTE @@ -174,9 +174,9 @@ T V H0 H01 AOSYM SMH MOLCAS ERIS OPER PROGRAMS * TOTAL INT - CPU TIMES * 0.18 0.14 - REAL TIME * 0.39 SEC - DISK USED * 23.61 MB + CPU TIMES * 0.35 0.29 + REAL TIME * 0.53 SEC + DISK USED * 23.60 MB GA USED * 0.00 MB (max) 0.00 MB (current) ********************************************************************************************************************************** @@ -197,43 +197,45 @@ Molecular orbital dump at record 2100.2 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS - 1 0.000D+00 0.000D+00 -115.01395425 164.367507 -0.49138 -0.90803 -0.00000 0 - 2 0.000D+00 0.110D-01 -115.04237823 162.138807 -0.31466 -0.53601 -0.00000 1 - 3 0.205D-01 0.531D-02 -115.04843898 163.168917 -0.39864 -0.61162 -0.00000 2 - 4 0.640D-02 0.113D-02 -115.04890619 163.011725 -0.38882 -0.59977 -0.00000 3 - 5 0.204D-02 0.204D-03 -115.04892764 163.018238 -0.39181 -0.59525 -0.00000 4 - 6 0.436D-03 0.360D-04 -115.04892847 163.018421 -0.39216 -0.59500 -0.00000 5 - 7 0.941D-04 0.752D-05 -115.04892850 163.017212 -0.39231 -0.59482 -0.00000 6 - 8 0.154D-04 0.243D-05 -115.04892850 163.017604 -0.39236 -0.59479 -0.00000 7 - 9 0.517D-05 0.502D-06 -115.04892850 163.017563 -0.39237 -0.59479 -0.00000 6 - 10 0.144D-05 0.915D-07 -115.04892850 163.017562 -0.39237 -0.59479 -0.00000 6 - 11 0.243D-06 0.340D-07 -115.04892850 163.017568 -0.39237 -0.59479 -0.00000 6 - 12 0.617D-07 0.145D-07 -115.04892850 163.017566 -0.39237 -0.59479 -0.00000 7 - 13 0.272D-07 0.316D-08 -115.04892850 163.017566 -0.39237 -0.59479 -0.00000 7 - 14 0.792D-08 0.665D-09 -115.04892850 163.017566 -0.39237 -0.59479 -0.00000 7 - 15 0.169D-08 0.156D-09 -115.04892850 163.017566 -0.39237 -0.59479 -0.00000 7 - 16 0.347D-09 0.470D-10 -115.04892850 163.017566 -0.39237 -0.59479 -0.00000 7 - 17 0.904D-10 0.170D-10 -115.04892850 163.017566 -0.39237 -0.59479 -0.00000 7 - 18 0.434D-10 0.306D-11 -115.04892850 163.017566 -0.39237 -0.59479 -0.00000 7 - 19 0.714D-11 0.630D-12 -115.04892850 163.017566 -0.39237 -0.59479 -0.00000 0 + 1 0.000D+00 0.000D+00 -115.01424479 164.460185 -0.49226 -0.90112 -0.00000 0 + 2 0.000D+00 0.109D-01 -115.04259297 162.235952 -0.31634 -0.53678 -0.00000 1 + 3 0.205D-01 0.528D-02 -115.04859363 163.262319 -0.39967 -0.61225 -0.00000 2 + 4 0.638D-02 0.112D-02 -115.04905798 163.105765 -0.38978 -0.60119 -0.00000 3 + 5 0.204D-02 0.202D-03 -115.04907907 163.111993 -0.39271 -0.59695 -0.00000 4 + 6 0.433D-03 0.357D-04 -115.04907987 163.112276 -0.39305 -0.59675 -0.00000 5 + 7 0.935D-04 0.753D-05 -115.04907990 163.111038 -0.39319 -0.59659 -0.00000 6 + 8 0.152D-04 0.244D-05 -115.04907991 163.111423 -0.39323 -0.59656 -0.00000 7 + 9 0.521D-05 0.496D-06 -115.04907991 163.111384 -0.39324 -0.59656 -0.00000 6 + 10 0.143D-05 0.900D-07 -115.04907991 163.111382 -0.39325 -0.59656 -0.00000 6 + 11 0.241D-06 0.336D-07 -115.04907991 163.111388 -0.39325 -0.59656 -0.00000 6 + 12 0.606D-07 0.142D-07 -115.04907991 163.111386 -0.39325 -0.59656 -0.00000 7 + 13 0.265D-07 0.311D-08 -115.04907991 163.111386 -0.39325 -0.59656 -0.00000 7 + 14 0.775D-08 0.655D-09 -115.04907991 163.111386 -0.39325 -0.59656 -0.00000 7 + 15 0.167D-08 0.152D-09 -115.04907991 163.111386 -0.39325 -0.59656 -0.00000 7 + 16 0.339D-09 0.461D-10 -115.04907991 163.111386 -0.39325 -0.59656 -0.00000 7 + 17 0.883D-10 0.166D-10 -115.04907991 163.111386 -0.39325 -0.59656 -0.00000 7 + 18 0.426D-10 0.299D-11 -115.04907991 163.111386 -0.39325 -0.59656 -0.00000 7 + 19 0.700D-11 0.678D-12 -115.04907991 163.111386 -0.39325 -0.59656 -0.00000 7 + 20 0.172D-11 0.294D-12 -115.04907991 163.111386 -0.39325 -0.59656 -0.00000 7 + 21 0.530D-12 0.685D-13 -115.04907991 163.111386 -0.39325 -0.59656 -0.00000 0 Final occupancy: 9 - !RHF STATE 1.1 Energy -115.048928501808 - Nuclear energy 40.29069444 - One-electron energy -236.84840591 - Two-electron energy 81.50878297 - Virial quotient -1.00098499 - !RHF STATE 1.1 Dipole moment -0.39237441 -0.59479262 -0.00000272 - Dipole moment /Debye -0.99725095 -1.51171303 -0.00000691 + !RHF STATE 1.1 Energy -115.049079905997 + Nuclear energy 40.34329903 + One-electron energy -236.94807214 + Two-electron energy 81.55569320 + Virial quotient -1.00082487 + !RHF STATE 1.1 Dipole moment -0.39324835 -0.59655954 -0.00000273 + Dipole moment /Debye -0.99947215 -1.51620380 -0.00000693 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 - -20.550448 -11.274576 -1.349024 -0.920974 -0.681811 -0.613258 -0.585364 -0.497143 -0.442821 0.184238 + -20.549898 -11.273629 -1.349813 -0.922101 -0.682943 -0.614598 -0.584911 -0.497040 -0.443410 0.184739 11.1 - 0.224079 + 0.224460 ********************************************************************************************************************************** @@ -247,9 +249,9 @@ GEOM BASIS RHF PROGRAMS * TOTAL RHF INT - CPU TIMES * 0.26 0.08 0.14 - REAL TIME * 0.51 SEC - DISK USED * 23.61 MB + CPU TIMES * 0.47 0.12 0.29 + REAL TIME * 0.69 SEC + DISK USED * 23.60 MB GA USED * 0.00 MB (max) 0.00 MB (current) ********************************************************************************************************************************** @@ -280,76 +282,75 @@ Memory could be reduced to 0.96 Mwords without degradation in triples - Integral transformation finished. Total CPU: 0.01 sec, npass= 1 Memory used: 0.66 MW + Integral transformation finished. Total CPU: 0.02 sec, npass= 1 Memory used: 0.66 MW - Reference energy: -115.04892850 + Reference energy: -115.04907991 - MP2 singlet pair energy: -0.21877740 - MP2 triplet pair energy: -0.11990083 - MP2 correlation energy: -0.33867823 - MP2 total energy: -115.38760674 + MP2 singlet pair energy: -0.21854990 + MP2 triplet pair energy: -0.11983685 + MP2 correlation energy: -0.33838675 + MP2 total energy: -115.38746665 - SCS-MP2 correlation energy: -0.33713785 (PS= 1.200000 PT= 0.333333) - SCS-MP2 total energy: -115.38606635 + SCS-MP2 correlation energy: -0.33682503 (PS= 1.200000 PT= 0.333333) + SCS-MP2 total energy: -115.38590493 ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME - 1 1.10746375 -0.36145874 -115.41038724 -0.02278051 -0.01407910 0.92D-03 0.17D-02 1 1 0.04 - 2 1.11601488 -0.36340943 -115.41233793 -0.00195069 -0.00926813 0.20D-04 0.16D-03 2 2 0.07 - 3 1.11791044 -0.36353739 -115.41246590 -0.00012797 -0.00121182 0.96D-05 0.87D-05 3 3 0.11 - 4 1.11843009 -0.36353612 -115.41246462 0.00000127 -0.00025671 0.34D-06 0.68D-06 4 4 0.14 - 5 1.11852941 -0.36353654 -115.41246504 -0.00000042 -0.00003639 0.10D-06 0.50D-07 5 5 0.17 - 6 1.11854886 -0.36353516 -115.41246366 0.00000138 -0.00000443 0.16D-07 0.42D-08 6 6 0.20 - 7 1.11855374 -0.36353474 -115.41246324 0.00000043 -0.00000036 0.21D-08 0.74D-09 6 1 0.23 - 8 1.11855504 -0.36353484 -115.41246334 -0.00000010 0.00000076 0.26D-09 0.75D-10 6 3 0.27 - 9 1.11855613 -0.36353472 -115.41246322 0.00000013 -0.00000039 0.13D-10 0.11D-10 6 2 0.30 - 10 1.11855605 -0.36353472 -115.41246322 -0.00000000 0.00000007 0.11D-11 0.90D-12 6 5 0.33 - 11 1.11855608 -0.36353472 -115.41246322 0.00000000 -0.00000000 0.20D-12 0.52D-13 6 4 0.36 - 12 1.11855607 -0.36353472 -115.41246322 -0.00000000 0.00000001 0.19D-13 0.11D-13 6 1 0.39 - 13 1.11855607 -0.36353472 -115.41246322 -0.00000000 -0.00000000 0.24D-14 0.97D-15 6 6 0.43 - 14 1.11855607 -0.36353472 -115.41246322 0.00000000 -0.00000000 0.22D-15 0.13D-15 6 3 0.46 - 15 1.11855607 -0.36353472 -115.41246322 -0.00000000 -0.00000000 0.26D-16 0.17D-16 6 2 0.49 - 16 1.11855607 -0.36353472 -115.41246322 -0.00000000 -0.00000000 0.58D-17 0.17D-17 6 5 0.53 - 17 1.11855607 -0.36353472 -115.41246322 -0.00000000 -0.00000000 0.55D-18 0.26D-18 6 4 0.56 - 18 1.11855607 -0.36353472 -115.41246322 0.00000000 -0.00000000 0.85D-19 0.44D-19 6 1 0.59 - 19 1.11855607 -0.36353472 -115.41246322 -0.00000000 -0.00000000 0.98D-20 0.44D-20 6 6 0.62 - 20 1.11855607 -0.36353472 -115.41246322 0.00000000 0.00000000 0.14D-20 0.57D-21 6 3 0.66 - - Norm of t1 vector: 0.04181236 S-energy: -0.00000000 T1 diagnostic: 0.00790179 - D1 diagnostic: 0.01754391 - - - Total CPU time for triples: 0.16 sec + 1 1.10718204 -0.36116477 -115.41024468 -0.02277803 -0.01411466 0.91D-03 0.17D-02 1 1 0.07 + 2 1.11567661 -0.36310391 -115.41218382 -0.00193914 -0.00923342 0.20D-04 0.16D-03 2 2 0.12 + 3 1.11754672 -0.36323016 -115.41231006 -0.00012624 -0.00119897 0.94D-05 0.85D-05 3 3 0.17 + 4 1.11805850 -0.36322880 -115.41230870 0.00000136 -0.00025353 0.33D-06 0.67D-06 4 4 0.22 + 5 1.11815592 -0.36322919 -115.41230909 -0.00000039 -0.00003585 0.99D-07 0.48D-07 5 5 0.27 + 6 1.11817482 -0.36322783 -115.41230774 0.00000135 -0.00000431 0.16D-07 0.41D-08 6 6 0.32 + 7 1.11817958 -0.36322742 -115.41230732 0.00000042 -0.00000035 0.20D-08 0.72D-09 6 1 0.37 + 8 1.11818085 -0.36322752 -115.41230743 -0.00000010 0.00000075 0.25D-09 0.72D-10 6 3 0.42 + 9 1.11818191 -0.36322740 -115.41230730 0.00000012 -0.00000038 0.13D-10 0.10D-10 6 2 0.47 + 10 1.11818196 -0.36322740 -115.41230730 0.00000000 0.00000000 0.13D-11 0.12D-11 6 4 0.52 + 11 1.11818192 -0.36322739 -115.41230730 0.00000000 0.00000003 0.33D-12 0.84D-13 6 5 0.57 + 12 1.11818187 -0.36322740 -115.41230730 -0.00000000 0.00000003 0.33D-13 0.13D-13 6 6 0.62 + 13 1.11818185 -0.36322740 -115.41230731 -0.00000000 0.00000001 0.37D-14 0.15D-14 6 3 0.67 + 14 1.11818185 -0.36322740 -115.41230731 -0.00000000 0.00000000 0.28D-15 0.14D-15 6 1 0.71 + 15 1.11818185 -0.36322740 -115.41230731 0.00000000 -0.00000000 0.35D-16 0.30D-16 6 2 0.76 + 16 1.11818185 -0.36322740 -115.41230731 0.00000000 -0.00000000 0.30D-17 0.16D-17 6 5 0.81 + 17 1.11818185 -0.36322740 -115.41230731 -0.00000000 0.00000000 0.13D-18 0.12D-18 6 4 0.87 + 18 1.11818185 -0.36322740 -115.41230731 0.00000000 -0.00000000 0.26D-19 0.12D-19 6 3 0.91 + 19 1.11818185 -0.36322740 -115.41230731 0.00000000 -0.00000000 0.25D-20 0.10D-20 6 6 0.96 + + Norm of t1 vector: 0.04160717 S-energy: -0.00000000 T1 diagnostic: 0.00786302 + D1 diagnostic: 0.01751546 + + + Total CPU time for triples: 0.25 sec RESULTS ======= - Reference energy -115.048928501808 - CCSD singlet pair energy -0.254763946704 - CCSD triplet pair energy -0.108770770951 - CCSD correlation energy -0.363534717655 + Reference energy -115.049079905997 + CCSD singlet pair energy -0.254454225211 + CCSD triplet pair energy -0.108773174440 + CCSD correlation energy -0.363227399651 - Triples (T) contribution -0.007754488935 - Total correlation energy -0.371289206590 + Triples (T) contribution -0.007724126080 + Total correlation energy -0.370951525731 - CCSD total energy -115.412463219463 - CCSD[T] energy -115.420508914284 - CCSD-T energy -115.420067189880 - !CCSD(T) total energy -115.420217708398 + CCSD total energy -115.412307305648 + CCSD[T] energy -115.420319999152 + CCSD-T energy -115.419882233988 + !CCSD(T) total energy -115.420031431728 Timing summary (sec): STEP CPU(USER) SYS CPU(TOT) WALL - Transformation 0.01 0.00 0.01 0.03 - CCSD iterations 0.65 0.04 0.69 0.72 - Triples 0.16 0.00 0.16 0.17 + Transformation 0.02 0.00 0.02 0.03 + CCSD iterations 0.94 0.06 1.00 1.03 + Triples 0.25 0.01 0.26 0.25 Program statistics: Available memory in ccsd: 999999704 Min. memory needed in ccsd: 136801 Max. memory used in ccsd: 163198 - Max. memory used in cckext: 182024 (20 integral passes) + Max. memory used in cckext: 182024 (19 integral passes) @@ -364,13 +365,13 @@ GEOM BASIS RHF PROGRAMS * TOTAL CCSD(T) RHF INT - CPU TIMES * 1.10 0.84 0.08 0.14 - REAL TIME * 1.45 SEC + CPU TIMES * 1.69 1.22 0.12 0.29 + REAL TIME * 2.02 SEC DISK USED * 25.03 MB GA USED * 0.00 MB (max) 0.00 MB (current) ********************************************************************************************************************************** CCSD(T) RHF-SCF - -115.42021771 -115.04892850 + -115.42003143 -115.04907991 ********************************************************************************************************************************** Variable memory released diff --git a/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/19/input.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/19/input.dat new file mode 100644 index 00000000..c20f6c7f --- /dev/null +++ b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/19/input.dat @@ -0,0 +1,20 @@ +*** Optimization of min3 +memory,1000,m +gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 +geomtyp=xyz + + bohr + geometry = { + 6 + arbitrary comment + C -1.3749692429 -0.0217281199 0.0000002673 + O 1.3075132460 0.1204150527 0.0000003281 + H -2.0774960317 1.9141803406 -0.0000801100 + H -2.1095151671 -0.9829781778 1.6866848050 + H -2.1095081597 -0.9831097914 -1.6866123843 + H 1.9402511954 -1.5769114242 -0.0000013161 +} + +basis=cc-pvdz +{rhf;maxit,200} +{ccsd(t);maxit,200} diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/18/output.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/19/output.dat similarity index 58% rename from Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/18/output.dat rename to examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/19/output.dat index 1409fe21..7e6a339d 100644 --- a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/18/output.dat +++ b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/19/output.dat @@ -1,8 +1,8 @@ - Primary working directories : /tmp/795519.18.gen4.q - Secondary working directories : /tmp/795519.18.gen4.q + Primary working directories : /tmp/601555.19.gen4.q + Secondary working directories : /tmp/601555.19.gen4.q Wavefunction directory : /home/vulcan/mel64643/wfu/ - Main file repository : /tmp/795519.18.gen4.q/ + Main file repository : /tmp/601555.19.gen4.q/ ARCHNAME : Linux/x86_64 FC : /opt/intel/compilers_and_libraries_2016.1.150/linux/bin/intel64/ifort @@ -11,7 +11,7 @@ id : ccgc Nodes nprocs - n058 1 + n054 1 ga_uses_ma=false, calling ma_init with nominal heap. GA-space will be limited to 8.0 MW (determined by -G option) @@ -27,12 +27,12 @@ geometry = { 6 arbitrary comment - C -1.3733872709 -0.0267338761 0.0000003759 - O 1.3073970405 0.1219626989 0.0000003422 - H -2.0776871561 1.9146568720 -0.0000800747 - H -2.1101150555 -0.9813946616 1.6871129954 - H -2.1101081724 -0.9815263905 -1.6870407465 - H 1.9401764544 -1.5770967627 -0.0000013023 + C -1.3749692429 -0.0217281199 0.0000002673 + O 1.3075132460 0.1204150527 0.0000003281 + H -2.0774960317 1.9141803406 -0.0000801100 + H -2.1095151671 -0.9829781778 1.6866848050 + H -2.1095081597 -0.9831097914 -1.6866123843 + H 1.9402511954 -1.5769114242 -0.0000013161 } basis=cc-pvdz @@ -41,7 +41,7 @@ Variables initialized (661), CPU time= 0.01 sec Commands initialized (458), CPU time= 0.00 sec, 486 directives. - Default parameters read. Elapsed time= 0.04 sec + Default parameters read. Elapsed time= 0.05 sec Checking input... Passed @@ -56,7 +56,7 @@ ********************************************************************************************************************************** LABEL * Optimization of min3 - Linux-4.4.3/n058(x86_64) 64 bit mpp version DATE: 24-Oct-22 TIME: 15:40:51 + Linux-4.4.3/n054(x86_64) 64 bit mpp version DATE: 06-Nov-21 TIME: 15:38:46 ********************************************************************************************************************************** SHA1: 9e8077add272b0f3cad6f7df79ec5211205f459d @@ -111,23 +111,23 @@ NR ATOM CHARGE X Y Z - 1 C 6.00 -1.373387271 -0.026733876 0.000000376 - 2 O 8.00 1.307397040 0.121962699 0.000000342 - 3 H 1.00 -2.077687156 1.914656872 -0.000080075 - 4 H 1.00 -2.110115056 -0.981394662 1.687112995 - 5 H 1.00 -2.110108172 -0.981526391 -1.687040746 - 6 H 1.00 1.940176454 -1.577096763 -0.000001302 + 1 C 6.00 -1.374969243 -0.021728120 0.000000267 + 2 O 8.00 1.307513246 0.120415053 0.000000328 + 3 H 1.00 -2.077496032 1.914180341 -0.000080110 + 4 H 1.00 -2.109515167 -0.982978178 1.686684805 + 5 H 1.00 -2.109508160 -0.983109791 -1.686612384 + 6 H 1.00 1.940251195 -1.576911424 -0.000001316 Bond lengths in Bohr (Angstrom) - 1-2 2.684905063 1-3 2.065196449 1-4 2.073763254 1-5 2.073763290 2-6 1.813067247 - ( 1.420790568) ( 1.092854893) ( 1.097388251) ( 1.097388270) ( 0.959433865) + 1-2 2.686245891 1-3 2.059438143 1-4 2.075684012 1-5 2.075684074 2-6 1.811428851 + ( 1.421500103) ( 1.089807728) ( 1.098404672) ( 1.098404705) ( 0.958566864) Bond angles - 1-2-6 107.25199765 2-1-3 106.76501092 2-1-4 112.34678068 2-1-5 112.34679165 + 1-2-6 107.41147064 2-1-3 106.91222529 2-1-4 112.20308364 2-1-5 112.20308423 - 3-1-4 108.15750859 3-1-5 108.15735526 4-1-5 108.88532250 + 3-1-4 108.33886228 3-1-5 108.33870043 4-1-5 108.69653393 NUCLEAR CHARGE: 18 NUMBER OF PRIMITIVE AOS: 82 @@ -137,18 +137,18 @@ NUMBER OF VALENCE ORBITALS: 12 ( 12A ) - NUCLEAR REPULSION ENERGY 40.27572764 + NUCLEAR REPULSION ENERGY 40.27238939 Eigenvalues of metric - 1 0.968E-02 0.177E-01 0.372E-01 0.377E-01 0.383E-01 0.476E-01 0.483E-01 0.521E-01 + 1 0.968E-02 0.177E-01 0.371E-01 0.378E-01 0.381E-01 0.478E-01 0.483E-01 0.517E-01 Contracted 2-electron integrals neglected if value below 1.0D-16 AO integral compression algorithm 1 Integral accuracy 1.0D-16 - 6.291 MB (compressed) written to integral file ( 98.2%) + 6.291 MB (compressed) written to integral file ( 98.3%) Node minimum: 6.291 MB, node maximum: 6.291 MB @@ -158,8 +158,8 @@ Memory used in sort: 1.25 MW - SORT1 READ 832256. AND WROTE 682147. INTEGRALS IN 2 RECORDS. CPU TIME: 0.01 SEC, REAL TIME: 0.02 SEC - SORT2 READ 682147. AND WROTE 692076. INTEGRALS IN 24 RECORDS. CPU TIME: 0.01 SEC, REAL TIME: 0.02 SEC + SORT1 READ 832256. AND WROTE 682148. INTEGRALS IN 2 RECORDS. CPU TIME: 0.01 SEC, REAL TIME: 0.01 SEC + SORT2 READ 682148. AND WROTE 692076. INTEGRALS IN 24 RECORDS. CPU TIME: 0.02 SEC, REAL TIME: 0.02 SEC FILE SIZES: FILE 1: 8.0 MBYTE, FILE 4: 8.4 MBYTE, TOTAL: 16.4 MBYTE @@ -174,7 +174,7 @@ T V H0 H01 AOSYM SMH MOLCAS ERIS OPER PROGRAMS * TOTAL INT - CPU TIMES * 0.23 0.18 + CPU TIMES * 0.22 0.17 REAL TIME * 0.41 SEC DISK USED * 23.34 MB GA USED * 0.00 MB (max) 0.00 MB (current) @@ -197,42 +197,41 @@ Molecular orbital dump at record 2100.2 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS - 1 0.000D+00 0.000D+00 -115.01415766 164.320429 -0.49538 -0.90111 -0.00000 0 - 2 0.000D+00 0.110D-01 -115.04252120 162.109787 -0.31480 -0.53563 -0.00000 1 - 3 0.205D-01 0.531D-02 -115.04858206 163.131916 -0.39878 -0.61135 -0.00000 2 - 4 0.640D-02 0.112D-02 -115.04904573 162.976040 -0.38845 -0.60036 -0.00000 3 - 5 0.204D-02 0.202D-03 -115.04906678 162.982691 -0.39121 -0.59613 -0.00000 4 - 6 0.434D-03 0.354D-04 -115.04906758 162.982676 -0.39150 -0.59594 -0.00000 5 - 7 0.927D-04 0.723D-05 -115.04906761 162.981549 -0.39163 -0.59577 -0.00000 6 - 8 0.150D-04 0.231D-05 -115.04906761 162.981928 -0.39166 -0.59575 -0.00000 7 - 9 0.488D-05 0.489D-06 -115.04906761 162.981885 -0.39167 -0.59575 -0.00000 6 - 10 0.140D-05 0.856D-07 -115.04906761 162.981884 -0.39168 -0.59575 -0.00000 6 - 11 0.230D-06 0.321D-07 -115.04906761 162.981889 -0.39168 -0.59575 -0.00000 6 - 12 0.583D-07 0.132D-07 -115.04906761 162.981887 -0.39168 -0.59575 -0.00000 7 - 13 0.244D-07 0.296D-08 -115.04906761 162.981888 -0.39168 -0.59575 -0.00000 7 - 14 0.737D-08 0.644D-09 -115.04906761 162.981888 -0.39168 -0.59575 -0.00000 7 - 15 0.165D-08 0.148D-09 -115.04906761 162.981888 -0.39168 -0.59575 -0.00000 7 - 16 0.328D-09 0.437D-10 -115.04906761 162.981888 -0.39168 -0.59575 -0.00000 7 - 17 0.855D-10 0.157D-10 -115.04906761 162.981888 -0.39168 -0.59575 -0.00000 7 - 18 0.403D-10 0.265D-11 -115.04906761 162.981888 -0.39168 -0.59575 -0.00000 0 + 1 0.000D+00 0.000D+00 -115.01418597 164.316022 -0.49768 -0.90021 -0.00000 0 + 2 0.000D+00 0.110D-01 -115.04255415 162.103767 -0.31642 -0.53444 -0.00000 1 + 3 0.205D-01 0.531D-02 -115.04861625 163.126520 -0.40051 -0.60928 -0.00000 2 + 4 0.640D-02 0.112D-02 -115.04907905 162.970854 -0.39013 -0.59812 -0.00000 3 + 5 0.204D-02 0.202D-03 -115.04909996 162.977450 -0.39286 -0.59379 -0.00000 4 + 6 0.433D-03 0.352D-04 -115.04910075 162.977471 -0.39314 -0.59357 -0.00000 5 + 7 0.924D-04 0.719D-05 -115.04910078 162.976333 -0.39326 -0.59340 -0.00000 6 + 8 0.148D-04 0.231D-05 -115.04910078 162.976711 -0.39329 -0.59338 -0.00000 7 + 9 0.487D-05 0.484D-06 -115.04910078 162.976668 -0.39330 -0.59338 -0.00000 6 + 10 0.139D-05 0.842D-07 -115.04910078 162.976667 -0.39331 -0.59338 -0.00000 6 + 11 0.228D-06 0.315D-07 -115.04910078 162.976673 -0.39331 -0.59338 -0.00000 6 + 12 0.572D-07 0.129D-07 -115.04910078 162.976671 -0.39331 -0.59338 -0.00000 7 + 13 0.238D-07 0.291D-08 -115.04910078 162.976671 -0.39331 -0.59338 -0.00000 7 + 14 0.724D-08 0.634D-09 -115.04910078 162.976671 -0.39331 -0.59338 -0.00000 7 + 15 0.163D-08 0.145D-09 -115.04910078 162.976671 -0.39331 -0.59338 -0.00000 7 + 16 0.322D-09 0.430D-10 -115.04910078 162.976671 -0.39331 -0.59338 -0.00000 7 + 17 0.838D-10 0.141D-10 -115.04910078 162.976671 -0.39331 -0.59338 -0.00000 0 Final occupancy: 9 - !RHF STATE 1.1 Energy -115.049067611671 - Nuclear energy 40.27572764 - One-electron energy -236.81573901 - Two-electron energy 81.49094376 - Virial quotient -1.00103759 - !RHF STATE 1.1 Dipole moment -0.39167704 -0.59574904 -0.00000279 - Dipole moment /Debye -0.99547853 -1.51414385 -0.00000708 + !RHF STATE 1.1 Energy -115.049100782412 + Nuclear energy 40.27238939 + One-electron energy -236.80982565 + Two-electron energy 81.48833548 + Virial quotient -1.00102496 + !RHF STATE 1.1 Dipole moment -0.39330655 -0.59338008 -0.00000284 + Dipole moment /Debye -0.99962005 -1.50812295 -0.00000722 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 - -20.550311 -11.275759 -1.350228 -0.920258 -0.682717 -0.613410 -0.584333 -0.496746 -0.443164 0.184382 + -20.549989 -11.275780 -1.349967 -0.920515 -0.682664 -0.612819 -0.584881 -0.497152 -0.442809 0.184391 11.1 - 0.224229 + 0.224348 ********************************************************************************************************************************** @@ -246,7 +245,7 @@ GEOM BASIS RHF PROGRAMS * TOTAL RHF INT - CPU TIMES * 0.31 0.08 0.18 + CPU TIMES * 0.31 0.09 0.17 REAL TIME * 0.53 SEC DISK USED * 23.34 MB GA USED * 0.00 MB (max) 0.00 MB (current) @@ -281,40 +280,40 @@ Integral transformation finished. Total CPU: 0.02 sec, npass= 1 Memory used: 0.66 MW - Reference energy: -115.04906761 + Reference energy: -115.04910078 - MP2 singlet pair energy: -0.21879040 - MP2 triplet pair energy: -0.11987197 - MP2 correlation energy: -0.33866238 - MP2 total energy: -115.38772999 + MP2 singlet pair energy: -0.21874777 + MP2 triplet pair energy: -0.11983754 + MP2 correlation energy: -0.33858531 + MP2 total energy: -115.38768609 - SCS-MP2 correlation energy: -0.33713549 (PS= 1.200000 PT= 0.333333) - SCS-MP2 total energy: -115.38620310 + SCS-MP2 correlation energy: -0.33706290 (PS= 1.200000 PT= 0.333333) + SCS-MP2 total energy: -115.38616368 ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME - 1 1.10753684 -0.36147674 -115.41054435 -0.02281436 -0.01410978 0.92D-03 0.17D-02 1 1 0.06 - 2 1.11610371 -0.36342938 -115.41249699 -0.00195265 -0.00927319 0.20D-04 0.16D-03 2 2 0.10 - 3 1.11800248 -0.36355817 -115.41262579 -0.00012879 -0.00121247 0.96D-05 0.87D-05 3 3 0.14 - 4 1.11852265 -0.36355686 -115.41262447 0.00000131 -0.00025697 0.33D-06 0.68D-06 4 4 0.18 - 5 1.11862184 -0.36355729 -115.41262490 -0.00000043 -0.00003637 0.10D-06 0.50D-07 5 5 0.22 - 6 1.11864110 -0.36355593 -115.41262354 0.00000136 -0.00000442 0.16D-07 0.42D-08 6 6 0.25 - 7 1.11864585 -0.36355551 -115.41262312 0.00000042 -0.00000035 0.20D-08 0.72D-09 6 1 0.29 - 8 1.11864712 -0.36355561 -115.41262322 -0.00000010 0.00000075 0.26D-09 0.72D-10 6 3 0.33 - 9 1.11864819 -0.36355549 -115.41262310 0.00000012 -0.00000038 0.13D-10 0.11D-10 6 2 0.37 - 10 1.11864812 -0.36355549 -115.41262310 -0.00000000 0.00000007 0.11D-11 0.89D-12 6 5 0.41 - 11 1.11864815 -0.36355549 -115.41262310 0.00000000 -0.00000000 0.19D-12 0.51D-13 6 4 0.44 - 12 1.11864814 -0.36355549 -115.41262310 -0.00000000 0.00000001 0.19D-13 0.10D-13 6 1 0.48 - 13 1.11864814 -0.36355549 -115.41262310 -0.00000000 -0.00000000 0.24D-14 0.94D-15 6 6 0.52 - 14 1.11864814 -0.36355549 -115.41262310 0.00000000 -0.00000000 0.23D-15 0.12D-15 6 3 0.56 - 15 1.11864814 -0.36355549 -115.41262310 -0.00000000 -0.00000000 0.25D-16 0.17D-16 6 2 0.60 - 16 1.11864814 -0.36355549 -115.41262310 -0.00000000 -0.00000000 0.56D-17 0.16D-17 6 5 0.64 - 17 1.11864814 -0.36355549 -115.41262310 -0.00000000 -0.00000000 0.54D-18 0.25D-18 6 4 0.68 - 18 1.11864814 -0.36355549 -115.41262310 0.00000000 -0.00000000 0.84D-19 0.43D-19 6 1 0.72 - 19 1.11864814 -0.36355549 -115.41262310 -0.00000000 -0.00000000 0.93D-20 0.43D-20 6 6 0.75 - 20 1.11864814 -0.36355549 -115.41262310 0.00000000 0.00000000 0.13D-20 0.56D-21 6 3 0.79 - - Norm of t1 vector: 0.04175076 S-energy: -0.00000000 T1 diagnostic: 0.00789015 - D1 diagnostic: 0.01749453 + 1 1.10749235 -0.36140593 -115.41050671 -0.02282061 -0.01412075 0.92D-03 0.17D-02 1 1 0.05 + 2 1.11605323 -0.36335763 -115.41245841 -0.00195171 -0.00926938 0.20D-04 0.16D-03 2 2 0.09 + 3 1.11794877 -0.36348626 -115.41258704 -0.00012862 -0.00121068 0.96D-05 0.87D-05 3 3 0.13 + 4 1.11846832 -0.36348492 -115.41258570 0.00000134 -0.00025670 0.34D-06 0.68D-06 4 4 0.17 + 5 1.11856751 -0.36348534 -115.41258612 -0.00000042 -0.00003636 0.10D-06 0.50D-07 5 5 0.21 + 6 1.11858682 -0.36348398 -115.41258476 0.00000136 -0.00000443 0.16D-07 0.42D-08 6 6 0.24 + 7 1.11859160 -0.36348355 -115.41258433 0.00000042 -0.00000035 0.20D-08 0.73D-09 6 1 0.28 + 8 1.11859288 -0.36348365 -115.41258444 -0.00000010 0.00000075 0.26D-09 0.73D-10 6 3 0.32 + 9 1.11859395 -0.36348353 -115.41258431 0.00000012 -0.00000039 0.13D-10 0.11D-10 6 2 0.36 + 10 1.11859387 -0.36348353 -115.41258431 -0.00000000 0.00000007 0.11D-11 0.89D-12 6 5 0.40 + 11 1.11859391 -0.36348353 -115.41258431 0.00000000 -0.00000000 0.19D-12 0.51D-13 6 4 0.44 + 12 1.11859389 -0.36348353 -115.41258431 -0.00000000 0.00000001 0.19D-13 0.10D-13 6 1 0.48 + 13 1.11859389 -0.36348353 -115.41258431 -0.00000000 -0.00000000 0.24D-14 0.94D-15 6 6 0.52 + 14 1.11859389 -0.36348353 -115.41258431 0.00000000 -0.00000000 0.23D-15 0.13D-15 6 3 0.55 + 15 1.11859389 -0.36348353 -115.41258431 -0.00000000 -0.00000000 0.25D-16 0.17D-16 6 2 0.59 + 16 1.11859389 -0.36348353 -115.41258431 -0.00000000 -0.00000000 0.56D-17 0.16D-17 6 5 0.63 + 17 1.11859389 -0.36348353 -115.41258431 -0.00000000 -0.00000000 0.54D-18 0.26D-18 6 4 0.67 + 18 1.11859389 -0.36348353 -115.41258431 0.00000000 -0.00000000 0.84D-19 0.43D-19 6 1 0.70 + 19 1.11859389 -0.36348353 -115.41258431 -0.00000000 -0.00000000 0.94D-20 0.43D-20 6 6 0.74 + 20 1.11859389 -0.36348353 -115.41258431 0.00000000 0.00000000 0.13D-20 0.56D-21 6 3 0.78 + + Norm of t1 vector: 0.04173624 S-energy: -0.00000000 T1 diagnostic: 0.00788741 + D1 diagnostic: 0.01752422 Total CPU time for triples: 0.20 sec @@ -323,25 +322,25 @@ RESULTS ======= - Reference energy -115.049067611671 - CCSD singlet pair energy -0.254805007335 - CCSD triplet pair energy -0.108750481992 - CCSD correlation energy -0.363555489327 + Reference energy -115.049100782411 + CCSD singlet pair energy -0.254755033363 + CCSD triplet pair energy -0.108728498353 + CCSD correlation energy -0.363483531717 - Triples (T) contribution -0.007758951769 - Total correlation energy -0.371314441096 + Triples (T) contribution -0.007753310739 + Total correlation energy -0.371236842456 - CCSD total energy -115.412623100998 - CCSD[T] energy -115.420673976949 - CCSD-T energy -115.420231093378 - !CCSD(T) total energy -115.420382052767 + CCSD total energy -115.412584314128 + CCSD[T] energy -115.420629243518 + CCSD-T energy -115.420186781440 + !CCSD(T) total energy -115.420337624867 Timing summary (sec): STEP CPU(USER) SYS CPU(TOT) WALL - Transformation 0.02 0.00 0.02 0.02 - CCSD iterations 0.78 0.05 0.83 0.85 - Triples 0.20 0.00 0.20 0.22 + Transformation 0.02 0.01 0.03 0.03 + CCSD iterations 0.76 0.05 0.81 0.83 + Triples 0.20 0.00 0.20 0.21 Program statistics: @@ -363,13 +362,13 @@ GEOM BASIS RHF PROGRAMS * TOTAL CCSD(T) RHF INT - CPU TIMES * 1.32 1.01 0.08 0.18 - REAL TIME * 1.65 SEC - DISK USED * 24.76 MB + CPU TIMES * 1.30 0.99 0.09 0.17 + REAL TIME * 1.63 SEC + DISK USED * 24.77 MB GA USED * 0.00 MB (max) 0.00 MB (current) ********************************************************************************************************************************** CCSD(T) RHF-SCF - -115.42038205 -115.04906761 + -115.42033762 -115.04910078 ********************************************************************************************************************************** Variable memory released diff --git a/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/2/input.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/2/input.dat new file mode 100644 index 00000000..45d7e08e --- /dev/null +++ b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/2/input.dat @@ -0,0 +1,20 @@ +*** Optimization of min3 +memory,1000,m +gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 +geomtyp=xyz + + bohr + geometry = { + 6 + arbitrary comment + C -1.3742835396 -0.0267737448 0.0000004338 + O 1.3059556771 0.1214742263 0.0000002723 + H -2.0779716516 1.9098569684 -0.0000799128 + H -2.1092819116 -0.9784853064 1.6821812699 + H -2.1092748818 -0.9786165634 -1.6821091686 + H 1.9411321474 -1.5775877001 -0.0000013046 +} + +basis=cc-pvdz +{rhf;maxit,200} +{ccsd(t);maxit,200} diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/2/output.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/2/output.dat similarity index 100% rename from Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/2/output.dat rename to examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/2/output.dat diff --git a/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/20/input.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/20/input.dat new file mode 100644 index 00000000..39a04b53 --- /dev/null +++ b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/20/input.dat @@ -0,0 +1,20 @@ +*** Optimization of min3 +memory,1000,m +gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 +geomtyp=xyz + + bohr + geometry = { + 6 + arbitrary comment + C -1.3742805757 -0.0267756258 0.0008287512 + O 1.3059575616 0.1214731088 -0.0015481175 + H -2.0779741497 1.9098529993 0.0008477958 + H -2.1159431662 -0.9771771207 1.6842582503 + H -2.1026160012 -0.9799183069 -1.6800105843 + H 1.9411321711 -1.5775871748 -0.0043845056 +} + +basis=cc-pvdz +{rhf;maxit,200} +{ccsd(t);maxit,200} diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/20/output.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/20/output.dat similarity index 100% rename from Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/20/output.dat rename to examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/20/output.dat diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/65/input.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/21/input.dat similarity index 100% rename from Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/65/input.dat rename to examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/21/input.dat diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/21/output.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/21/output.dat similarity index 100% rename from Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/21/output.dat rename to examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/21/output.dat diff --git a/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/22/input.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/22/input.dat new file mode 100644 index 00000000..b526d10c --- /dev/null +++ b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/22/input.dat @@ -0,0 +1,20 @@ +*** Optimization of min3 +memory,1000,m +gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 +geomtyp=xyz + + bohr + geometry = { + 6 + arbitrary comment + C -1.3737275280 -0.0276275735 0.0000004362 + O 1.3038849132 0.1220203369 0.0000002628 + H -2.0697401561 1.9080728650 -0.0000799035 + H -2.1118742380 -0.9801265865 1.6812116460 + H -2.1118676387 -0.9802577773 -1.6811395232 + H 1.9396004875 -1.5722133846 -0.0000013282 +} + +basis=cc-pvdz +{rhf;maxit,200} +{ccsd(t);maxit,200} diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/98/output.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/22/output.dat similarity index 100% rename from Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/98/output.dat rename to examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/22/output.dat diff --git a/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/23/input.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/23/input.dat new file mode 100644 index 00000000..bdd066ba --- /dev/null +++ b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/23/input.dat @@ -0,0 +1,20 @@ +*** Optimization of min3 +memory,1000,m +gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 +geomtyp=xyz + + bohr + geometry = { + 6 + arbitrary comment + C -1.3764177992 -0.0209161732 0.0000002631 + O 1.3081405946 0.1193793704 0.0000003375 + H -2.0860147363 1.9111346946 -0.0000799162 + H -2.1060866012 -0.9784113477 1.6827258650 + H -2.1060791399 -0.9785426352 -1.6826536676 + H 1.9427335221 -1.5827760289 -0.0000012917 +} + +basis=cc-pvdz +{rhf;maxit,200} +{ccsd(t);maxit,200} diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/25/output.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/23/output.dat similarity index 56% rename from Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/25/output.dat rename to examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/23/output.dat index 5061abc5..7e6db251 100644 --- a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/25/output.dat +++ b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/23/output.dat @@ -1,8 +1,8 @@ - Primary working directories : /tmp/795519.25.gen4.q - Secondary working directories : /tmp/795519.25.gen4.q + Primary working directories : /tmp/601555.23.gen4.q + Secondary working directories : /tmp/601555.23.gen4.q Wavefunction directory : /home/vulcan/mel64643/wfu/ - Main file repository : /tmp/795519.25.gen4.q/ + Main file repository : /tmp/601555.23.gen4.q/ ARCHNAME : Linux/x86_64 FC : /opt/intel/compilers_and_libraries_2016.1.150/linux/bin/intel64/ifort @@ -11,7 +11,7 @@ id : ccgc Nodes nprocs - n058 1 + n046 1 ga_uses_ma=false, calling ma_init with nominal heap. GA-space will be limited to 8.0 MW (determined by -G option) @@ -27,21 +27,21 @@ geometry = { 6 arbitrary comment - C -1.3793340201 -0.0219537896 0.0000002955 - O 1.3079536206 0.1171358186 0.0000002861 - H -2.0776684794 1.9110299152 -0.0000799332 - H -2.1149537649 -0.9794436693 1.6817926525 - H -2.1149469285 -0.9795748950 -1.6817203877 - H 1.9552254123 -1.5773254999 -0.0000013233 + C -1.3764177992 -0.0209161732 0.0000002631 + O 1.3081405946 0.1193793704 0.0000003375 + H -2.0860147363 1.9111346946 -0.0000799162 + H -2.1060866012 -0.9784113477 1.6827258650 + H -2.1060791399 -0.9785426352 -1.6826536676 + H 1.9427335221 -1.5827760289 -0.0000012917 } basis=cc-pvdz {rhf;maxit,200} {ccsd(t);maxit,200} - Variables initialized (661), CPU time= 0.00 sec + Variables initialized (661), CPU time= 0.01 sec Commands initialized (458), CPU time= 0.00 sec, 486 directives. - Default parameters read. Elapsed time= 0.05 sec + Default parameters read. Elapsed time= 0.06 sec Checking input... Passed @@ -56,7 +56,7 @@ ********************************************************************************************************************************** LABEL * Optimization of min3 - Linux-4.4.3/n058(x86_64) 64 bit mpp version DATE: 24-Oct-22 TIME: 15:41:06 + Linux-4.4.3/n046(x86_64) 64 bit mpp version DATE: 06-Nov-21 TIME: 15:38:46 ********************************************************************************************************************************** SHA1: 9e8077add272b0f3cad6f7df79ec5211205f459d @@ -111,23 +111,23 @@ NR ATOM CHARGE X Y Z - 1 C 6.00 -1.379334020 -0.021953790 0.000000296 - 2 O 8.00 1.307953621 0.117135819 0.000000286 - 3 H 1.00 -2.077668479 1.911029915 -0.000079933 - 4 H 1.00 -2.114953765 -0.979443669 1.681792652 - 5 H 1.00 -2.114946929 -0.979574895 -1.681720388 - 6 H 1.00 1.955225412 -1.577325500 -0.000001323 + 1 C 6.00 -1.376417799 -0.020916173 0.000000263 + 2 O 8.00 1.308140595 0.119379370 0.000000337 + 3 H 1.00 -2.086014736 1.911134695 -0.000079916 + 4 H 1.00 -2.106086601 -0.978411348 1.682725865 + 5 H 1.00 -2.106079140 -0.978542635 -1.682653668 + 6 H 1.00 1.942733522 -1.582776029 -0.000001292 Bond lengths in Bohr (Angstrom) - 1-2 2.690884758 1-3 2.055260817 1-4 2.070349925 1-5 2.070349968 2-6 1.813879801 - ( 1.423954886) ( 1.087597183) ( 1.095581995) ( 1.095582018) ( 0.959863851) + 1-2 2.688221830 1-3 2.058239144 1-4 2.069004355 1-5 2.069004196 2-6 1.816601549 + ( 1.422545725) ( 1.089173246) ( 1.094869950) ( 1.094869866) ( 0.961304137) Bond angles - 1-2-6 107.94359822 2-1-3 106.90051813 2-1-4 112.25577438 2-1-5 112.25577221 + 1-2-6 107.45475675 2-1-3 107.17553170 2-1-4 112.10703697 2-1-5 112.10702363 - 3-1-4 108.31654456 3-1-5 108.31638220 4-1-5 108.64358896 + 3-1-4 108.23135269 3-1-5 108.23119994 4-1-5 108.83624000 NUCLEAR CHARGE: 18 NUMBER OF PRIMITIVE AOS: 82 @@ -137,18 +137,18 @@ NUMBER OF VALENCE ORBITALS: 12 ( 12A ) - NUCLEAR REPULSION ENERGY 40.24736765 + NUCLEAR REPULSION ENERGY 40.26803343 Eigenvalues of metric - 1 0.968E-02 0.177E-01 0.368E-01 0.375E-01 0.380E-01 0.476E-01 0.479E-01 0.517E-01 + 1 0.967E-02 0.177E-01 0.369E-01 0.375E-01 0.383E-01 0.475E-01 0.478E-01 0.518E-01 Contracted 2-electron integrals neglected if value below 1.0D-16 AO integral compression algorithm 1 Integral accuracy 1.0D-16 - 6.291 MB (compressed) written to integral file ( 97.7%) + 6.291 MB (compressed) written to integral file ( 98.3%) Node minimum: 6.291 MB, node maximum: 6.291 MB @@ -158,8 +158,8 @@ Memory used in sort: 1.25 MW - SORT1 READ 832256. AND WROTE 682142. INTEGRALS IN 2 RECORDS. CPU TIME: 0.01 SEC, REAL TIME: 0.01 SEC - SORT2 READ 682142. AND WROTE 692076. INTEGRALS IN 24 RECORDS. CPU TIME: 0.02 SEC, REAL TIME: 0.02 SEC + SORT1 READ 832256. AND WROTE 682148. INTEGRALS IN 2 RECORDS. CPU TIME: 0.01 SEC, REAL TIME: 0.01 SEC + SORT2 READ 682148. AND WROTE 692076. INTEGRALS IN 24 RECORDS. CPU TIME: 0.01 SEC, REAL TIME: 0.02 SEC FILE SIZES: FILE 1: 8.0 MBYTE, FILE 4: 8.4 MBYTE, TOTAL: 16.4 MBYTE @@ -168,15 +168,15 @@ ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES - 1 19 8.02 500 610 700 900 950 970 1000 129 960 1100 + 1 19 8.03 500 610 700 900 950 970 1000 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER PROGRAMS * TOTAL INT - CPU TIMES * 0.21 0.17 - REAL TIME * 0.41 SEC - DISK USED * 23.33 MB + CPU TIMES * 0.22 0.17 + REAL TIME * 0.43 SEC + DISK USED * 23.34 MB GA USED * 0.00 MB (max) 0.00 MB (current) ********************************************************************************************************************************** @@ -197,46 +197,46 @@ Molecular orbital dump at record 2100.2 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS - 1 0.000D+00 0.000D+00 -115.01417048 164.280902 -0.49601 -0.89928 -0.00000 0 - 2 0.000D+00 0.110D-01 -115.04249153 162.061070 -0.31742 -0.53497 -0.00000 1 - 3 0.205D-01 0.531D-02 -115.04854316 163.087345 -0.40135 -0.60930 -0.00000 2 - 4 0.640D-02 0.112D-02 -115.04900640 162.931459 -0.39122 -0.59812 -0.00000 3 - 5 0.204D-02 0.202D-03 -115.04902731 162.937759 -0.39402 -0.59376 -0.00000 4 - 6 0.432D-03 0.353D-04 -115.04902810 162.937946 -0.39431 -0.59354 -0.00000 5 - 7 0.928D-04 0.733D-05 -115.04902813 162.936748 -0.39444 -0.59337 -0.00000 6 - 8 0.149D-04 0.237D-05 -115.04902813 162.937127 -0.39448 -0.59334 -0.00000 7 - 9 0.505D-05 0.486D-06 -115.04902813 162.937087 -0.39449 -0.59334 -0.00000 6 - 10 0.140D-05 0.860D-07 -115.04902813 162.937086 -0.39449 -0.59334 -0.00000 6 - 11 0.232D-06 0.321D-07 -115.04902813 162.937091 -0.39449 -0.59334 -0.00000 6 - 12 0.586D-07 0.133D-07 -115.04902813 162.937089 -0.39449 -0.59334 -0.00000 7 - 13 0.246D-07 0.303D-08 -115.04902813 162.937090 -0.39449 -0.59334 -0.00000 7 - 14 0.750D-08 0.639D-09 -115.04902813 162.937090 -0.39449 -0.59334 -0.00000 7 - 15 0.163D-08 0.148D-09 -115.04902813 162.937090 -0.39449 -0.59334 -0.00000 7 - 16 0.329D-09 0.443D-10 -115.04902813 162.937090 -0.39449 -0.59334 -0.00000 7 - 17 0.849D-10 0.146D-10 -115.04902813 162.937090 -0.39449 -0.59334 -0.00000 0 + 1 0.000D+00 0.000D+00 -115.01409172 164.319994 -0.49840 -0.90161 -0.00000 0 + 2 0.000D+00 0.110D-01 -115.04246980 162.098666 -0.31921 -0.53594 -0.00000 1 + 3 0.205D-01 0.531D-02 -115.04852963 163.125211 -0.40328 -0.61089 -0.00000 2 + 4 0.640D-02 0.112D-02 -115.04899446 162.969034 -0.39321 -0.59966 -0.00000 3 + 5 0.204D-02 0.203D-03 -115.04901560 162.975440 -0.39606 -0.59531 -0.00000 4 + 6 0.434D-03 0.356D-04 -115.04901641 162.975599 -0.39638 -0.59509 -0.00000 5 + 7 0.933D-04 0.740D-05 -115.04901644 162.974405 -0.39652 -0.59492 -0.00000 6 + 8 0.151D-04 0.239D-05 -115.04901644 162.974790 -0.39656 -0.59489 -0.00000 7 + 9 0.508D-05 0.493D-06 -115.04901644 162.974749 -0.39657 -0.59489 -0.00000 6 + 10 0.142D-05 0.884D-07 -115.04901644 162.974748 -0.39657 -0.59489 -0.00000 6 + 11 0.237D-06 0.329D-07 -115.04901644 162.974754 -0.39657 -0.59489 -0.00000 6 + 12 0.597D-07 0.138D-07 -115.04901644 162.974752 -0.39657 -0.59489 -0.00000 7 + 13 0.258D-07 0.308D-08 -115.04901644 162.974752 -0.39657 -0.59489 -0.00000 7 + 14 0.767D-08 0.652D-09 -115.04901644 162.974752 -0.39657 -0.59489 -0.00000 7 + 15 0.166D-08 0.151D-09 -115.04901644 162.974752 -0.39657 -0.59489 -0.00000 7 + 16 0.337D-09 0.455D-10 -115.04901644 162.974752 -0.39657 -0.59489 -0.00000 7 + 17 0.878D-10 0.150D-10 -115.04901644 162.974752 -0.39657 -0.59489 -0.00000 0 Final occupancy: 9 - !RHF STATE 1.1 Energy -115.049028130522 - Nuclear energy 40.24736765 - One-electron energy -236.76494063 - Two-electron energy 81.46854485 - Virial quotient -1.00100673 - !RHF STATE 1.1 Dipole moment -0.39449026 -0.59334331 -0.00000279 - Dipole moment /Debye -1.00262856 -1.50802948 -0.00000709 + !RHF STATE 1.1 Energy -115.049016440729 + Nuclear energy 40.26803343 + One-electron energy -236.80442586 + Two-electron energy 81.48737600 + Virial quotient -1.00099572 + !RHF STATE 1.1 Dipole moment -0.39657298 -0.59489267 -0.00000283 + Dipole moment /Debye -1.00792194 -1.51196731 -0.00000720 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 - -20.549685 -11.275118 -1.348227 -0.921558 -0.681955 -0.612689 -0.584661 -0.497003 -0.443029 0.184671 + -20.549963 -11.274960 -1.348750 -0.921122 -0.681793 -0.613494 -0.584811 -0.496879 -0.443064 0.184407 11.1 - 0.224049 + 0.224079 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES - 1 19 8.02 500 610 700 900 950 970 1000 129 960 1100 + 1 19 8.03 500 610 700 900 950 970 1000 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER @@ -245,9 +245,9 @@ GEOM BASIS RHF PROGRAMS * TOTAL RHF INT - CPU TIMES * 0.29 0.08 0.17 - REAL TIME * 0.53 SEC - DISK USED * 23.33 MB + CPU TIMES * 0.31 0.09 0.17 + REAL TIME * 0.57 SEC + DISK USED * 23.34 MB GA USED * 0.00 MB (max) 0.00 MB (current) ********************************************************************************************************************************** @@ -280,40 +280,40 @@ Integral transformation finished. Total CPU: 0.02 sec, npass= 1 Memory used: 0.66 MW - Reference energy: -115.04902813 + Reference energy: -115.04901644 - MP2 singlet pair energy: -0.21870122 - MP2 triplet pair energy: -0.11981496 - MP2 correlation energy: -0.33851619 - MP2 total energy: -115.38754432 + MP2 singlet pair energy: -0.21873260 + MP2 triplet pair energy: -0.11984578 + MP2 correlation energy: -0.33857837 + MP2 total energy: -115.38759482 - SCS-MP2 correlation energy: -0.33699300 (PS= 1.200000 PT= 0.333333) - SCS-MP2 total energy: -115.38602113 + SCS-MP2 correlation energy: -0.33704982 (PS= 1.200000 PT= 0.333333) + SCS-MP2 total energy: -115.38606626 ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME - 1 1.10742061 -0.36132283 -115.41035096 -0.02280664 -0.01411136 0.92D-03 0.17D-02 1 1 0.06 - 2 1.11596925 -0.36327302 -115.41230115 -0.00195019 -0.00926387 0.20D-04 0.16D-03 2 2 0.10 - 3 1.11786245 -0.36340138 -115.41242951 -0.00012836 -0.00120991 0.96D-05 0.86D-05 3 3 0.14 - 4 1.11838196 -0.36340005 -115.41242818 0.00000133 -0.00025645 0.35D-06 0.68D-06 4 4 0.18 - 5 1.11848166 -0.36340044 -115.41242857 -0.00000039 -0.00003648 0.10D-06 0.50D-07 5 5 0.21 - 6 1.11850124 -0.36339906 -115.41242719 0.00000138 -0.00000444 0.16D-07 0.42D-08 6 6 0.25 - 7 1.11850615 -0.36339863 -115.41242676 0.00000043 -0.00000036 0.21D-08 0.75D-09 6 1 0.29 - 8 1.11850746 -0.36339873 -115.41242686 -0.00000010 0.00000077 0.26D-09 0.75D-10 6 3 0.33 - 9 1.11850855 -0.36339861 -115.41242674 0.00000013 -0.00000039 0.13D-10 0.11D-10 6 2 0.37 - 10 1.11850847 -0.36339861 -115.41242674 -0.00000000 0.00000007 0.11D-11 0.92D-12 6 5 0.41 - 11 1.11850850 -0.36339861 -115.41242674 0.00000000 -0.00000000 0.20D-12 0.52D-13 6 4 0.45 - 12 1.11850849 -0.36339861 -115.41242674 -0.00000000 0.00000001 0.20D-13 0.11D-13 6 1 0.49 - 13 1.11850849 -0.36339861 -115.41242674 -0.00000000 -0.00000000 0.24D-14 0.99D-15 6 6 0.52 - 14 1.11850849 -0.36339861 -115.41242674 0.00000000 -0.00000000 0.23D-15 0.13D-15 6 3 0.56 - 15 1.11850849 -0.36339861 -115.41242674 -0.00000000 -0.00000000 0.26D-16 0.17D-16 6 2 0.60 - 16 1.11850849 -0.36339861 -115.41242674 -0.00000000 -0.00000000 0.59D-17 0.17D-17 6 5 0.64 - 17 1.11850849 -0.36339861 -115.41242674 -0.00000000 -0.00000000 0.57D-18 0.26D-18 6 4 0.68 - 18 1.11850849 -0.36339861 -115.41242674 0.00000000 -0.00000000 0.87D-19 0.45D-19 6 1 0.72 - 19 1.11850849 -0.36339861 -115.41242674 -0.00000000 -0.00000000 0.10D-19 0.45D-20 6 6 0.76 - 20 1.11850849 -0.36339861 -115.41242674 0.00000000 0.00000000 0.14D-20 0.58D-21 6 3 0.79 - - Norm of t1 vector: 0.04179294 S-energy: -0.00000000 T1 diagnostic: 0.00789812 - D1 diagnostic: 0.01767847 + 1 1.10743683 -0.36137897 -115.41039541 -0.02280060 -0.01410482 0.91D-03 0.17D-02 1 1 0.05 + 2 1.11598475 -0.36332945 -115.41234589 -0.00195048 -0.00926495 0.20D-04 0.16D-03 2 2 0.09 + 3 1.11787682 -0.36345753 -115.41247397 -0.00012808 -0.00120994 0.95D-05 0.86D-05 3 3 0.13 + 4 1.11839531 -0.36345630 -115.41247274 0.00000123 -0.00025617 0.34D-06 0.68D-06 4 4 0.17 + 5 1.11849436 -0.36345672 -115.41247316 -0.00000042 -0.00003633 0.10D-06 0.50D-07 5 5 0.21 + 6 1.11851369 -0.36345535 -115.41247179 0.00000137 -0.00000441 0.16D-07 0.42D-08 6 6 0.25 + 7 1.11851853 -0.36345493 -115.41247137 0.00000042 -0.00000036 0.21D-08 0.74D-09 6 1 0.29 + 8 1.11851982 -0.36345504 -115.41247148 -0.00000010 0.00000076 0.26D-09 0.74D-10 6 3 0.33 + 9 1.11852090 -0.36345491 -115.41247135 0.00000013 -0.00000039 0.13D-10 0.11D-10 6 2 0.37 + 10 1.11852083 -0.36345491 -115.41247135 -0.00000000 0.00000007 0.11D-11 0.90D-12 6 5 0.40 + 11 1.11852086 -0.36345491 -115.41247135 0.00000000 -0.00000000 0.20D-12 0.52D-13 6 4 0.44 + 12 1.11852084 -0.36345491 -115.41247135 -0.00000000 0.00000001 0.19D-13 0.10D-13 6 1 0.49 + 13 1.11852085 -0.36345491 -115.41247135 -0.00000000 -0.00000000 0.24D-14 0.97D-15 6 6 0.52 + 14 1.11852085 -0.36345491 -115.41247135 0.00000000 -0.00000000 0.22D-15 0.13D-15 6 3 0.56 + 15 1.11852085 -0.36345491 -115.41247135 -0.00000000 -0.00000000 0.26D-16 0.17D-16 6 2 0.60 + 16 1.11852085 -0.36345491 -115.41247135 -0.00000000 -0.00000000 0.57D-17 0.17D-17 6 5 0.64 + 17 1.11852085 -0.36345491 -115.41247135 -0.00000000 -0.00000000 0.55D-18 0.26D-18 6 4 0.68 + 18 1.11852085 -0.36345491 -115.41247135 0.00000000 -0.00000000 0.85D-19 0.44D-19 6 1 0.72 + 19 1.11852085 -0.36345491 -115.41247135 -0.00000000 -0.00000000 0.97D-20 0.44D-20 6 6 0.76 + 20 1.11852085 -0.36345491 -115.41247135 0.00000000 0.00000000 0.14D-20 0.57D-21 6 3 0.79 + + Norm of t1 vector: 0.04173759 S-energy: -0.00000000 T1 diagnostic: 0.00788766 + D1 diagnostic: 0.01761326 Total CPU time for triples: 0.21 sec @@ -322,25 +322,25 @@ RESULTS ======= - Reference energy -115.049028130522 - CCSD singlet pair energy -0.254690604072 - CCSD triplet pair energy -0.108708003771 - CCSD correlation energy -0.363398607844 + Reference energy -115.049016440729 + CCSD singlet pair energy -0.254722760181 + CCSD triplet pair energy -0.108732152420 + CCSD correlation energy -0.363454912602 - Triples (T) contribution -0.007746414423 - Total correlation energy -0.371145022267 + Triples (T) contribution -0.007748810488 + Total correlation energy -0.371203723090 - CCSD total energy -115.412426738366 - CCSD[T] energy -115.420464383062 - CCSD-T energy -115.420022543153 - !CCSD(T) total energy -115.420173152789 + CCSD total energy -115.412471353331 + CCSD[T] energy -115.420510911255 + CCSD-T energy -115.420069712315 + !CCSD(T) total energy -115.420220163819 Timing summary (sec): STEP CPU(USER) SYS CPU(TOT) WALL Transformation 0.02 0.00 0.02 0.02 - CCSD iterations 0.77 0.05 0.82 0.87 - Triples 0.21 0.00 0.21 0.21 + CCSD iterations 0.77 0.06 0.83 0.87 + Triples 0.21 0.00 0.21 0.22 Program statistics: @@ -353,7 +353,7 @@ ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES - 1 20 10.55 500 610 700 900 950 970 1000 129 960 1100 + 1 20 10.56 500 610 700 900 950 970 1000 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 1380 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP @@ -362,13 +362,13 @@ GEOM BASIS RHF PROGRAMS * TOTAL CCSD(T) RHF INT - CPU TIMES * 1.30 1.01 0.08 0.17 - REAL TIME * 1.65 SEC - DISK USED * 24.75 MB + CPU TIMES * 1.32 1.01 0.09 0.17 + REAL TIME * 1.71 SEC + DISK USED * 24.77 MB GA USED * 0.00 MB (max) 0.00 MB (current) ********************************************************************************************************************************** CCSD(T) RHF-SCF - -115.42017315 -115.04902813 + -115.42022016 -115.04901644 ********************************************************************************************************************************** Variable memory released diff --git a/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/24/input.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/24/input.dat new file mode 100644 index 00000000..9cc70f46 --- /dev/null +++ b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/24/input.dat @@ -0,0 +1,20 @@ +*** Optimization of min3 +memory,1000,m +gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 +geomtyp=xyz + + bohr + geometry = { + 6 + arbitrary comment + C -1.3777625036 -0.0269552944 0.0000004306 + O 1.3078353085 0.1186844509 0.0000002735 + H -2.0778570231 1.9115151031 -0.0000799508 + H -2.1155489469 -0.9778656754 1.6822132309 + H -2.1155422102 -0.9779969203 -1.6821410926 + H 1.9551512152 -1.5775137839 -0.0000013016 +} + +basis=cc-pvdz +{rhf;maxit,200} +{ccsd(t);maxit,200} diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/94/output.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/24/output.dat similarity index 100% rename from Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/94/output.dat rename to examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/24/output.dat diff --git a/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/25/input.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/25/input.dat new file mode 100644 index 00000000..a599dfad --- /dev/null +++ b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/25/input.dat @@ -0,0 +1,20 @@ +*** Optimization of min3 +memory,1000,m +gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 +geomtyp=xyz + + bohr + geometry = { + 6 + arbitrary comment + C -1.3723896906 -0.0216062961 0.0000002692 + O 1.3041928180 0.1226834237 0.0000003269 + H -2.0778708769 1.9077036314 -0.0000798693 + H -2.1024207470 -0.9806775462 1.6817264182 + H -2.1024134241 -0.9808087804 -1.6816542361 + H 1.9271777606 -1.5774265524 -0.0000013189 +} + +basis=cc-pvdz +{rhf;maxit,200} +{ccsd(t);maxit,200} diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/95/output.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/25/output.dat similarity index 100% rename from Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/95/output.dat rename to examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/25/output.dat diff --git a/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/26/input.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/26/input.dat new file mode 100644 index 00000000..bd7b7d1a --- /dev/null +++ b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/26/input.dat @@ -0,0 +1,20 @@ +*** Optimization of min3 +memory,1000,m +gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 +geomtyp=xyz + + bohr + geometry = { + 6 + arbitrary comment + C -1.3777245381 -0.0250947755 -0.0000064030 + O 1.3063309321 0.1209683296 0.0000025438 + H -2.0770458672 1.9098930026 -0.0000776082 + H -2.1082216340 -0.9791239598 1.6822098646 + H -2.1082151124 -0.9792569815 -1.6821350199 + H 1.9411520596 -1.5775177354 -0.0000017873 +} + +basis=cc-pvdz +{rhf;maxit,200} +{ccsd(t);maxit,200} diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/26/output.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/26/output.dat similarity index 100% rename from Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/26/output.dat rename to examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/26/output.dat diff --git a/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/27/input.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/27/input.dat new file mode 100644 index 00000000..39875f98 --- /dev/null +++ b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/27/input.dat @@ -0,0 +1,20 @@ +*** Optimization of min3 +memory,1000,m +gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 +geomtyp=xyz + + bohr + geometry = { + 6 + arbitrary comment + C -1.3724181757 -0.0234599587 0.0000070861 + O 1.3057048530 0.1204355066 -0.0000019231 + H -2.0787005976 1.9093241907 -0.0000822023 + H -2.1097590527 -0.9794179193 1.6817302350 + H -2.1097515812 -0.9795473919 -1.6816607861 + H 1.9412003941 -1.5774665473 -0.0000008195 +} + +basis=cc-pvdz +{rhf;maxit,200} +{ccsd(t);maxit,200} diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/27/output.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/27/output.dat similarity index 100% rename from Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/27/output.dat rename to examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/27/output.dat diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/40/input.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/28/input.dat similarity index 100% rename from Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/40/input.dat rename to examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/28/input.dat diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/28/output.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/28/output.dat similarity index 100% rename from Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/28/output.dat rename to examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/28/output.dat diff --git a/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/29/input.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/29/input.dat new file mode 100644 index 00000000..23c0d1c5 --- /dev/null +++ b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/29/input.dat @@ -0,0 +1,20 @@ +*** Optimization of min3 +memory,1000,m +gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 +geomtyp=xyz + + bohr + geometry = { + 6 + arbitrary comment + C -1.3724260724 -0.0234638584 0.0027262626 + O 1.3057017802 0.1204360741 -0.0009004625 + H -2.0786953019 1.9093211234 -0.0010074304 + H -2.1098446961 -0.9797671006 1.6811860742 + H -2.1096595691 -0.9791932427 -1.6822102629 + H 1.9411996993 -1.5774651158 0.0001974090 +} + +basis=cc-pvdz +{rhf;maxit,200} +{ccsd(t);maxit,200} diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/29/output.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/29/output.dat similarity index 100% rename from Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/29/output.dat rename to examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/29/output.dat diff --git a/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/3/input.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/3/input.dat new file mode 100644 index 00000000..c6dc2374 --- /dev/null +++ b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/3/input.dat @@ -0,0 +1,20 @@ +*** Optimization of min3 +memory,1000,m +gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 +geomtyp=xyz + + bohr + geometry = { + 6 + arbitrary comment + C -1.3758633513 -0.0217760437 0.0000002659 + O 1.3060725544 0.1199271367 0.0000003278 + H -2.0777789359 1.9093720648 -0.0000799072 + H -2.1086859210 -0.9800620295 1.6817600510 + H -2.1086788907 -0.9801932520 -1.6816878323 + H 1.9412103845 -1.5773999963 -0.0000013152 +} + +basis=cc-pvdz +{rhf;maxit,200} +{ccsd(t);maxit,200} diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/3/output.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/3/output.dat similarity index 100% rename from Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/3/output.dat rename to examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/3/output.dat diff --git a/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/30/input.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/30/input.dat new file mode 100644 index 00000000..c4fc5fa5 --- /dev/null +++ b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/30/input.dat @@ -0,0 +1,20 @@ +*** Optimization of min3 +memory,1000,m +gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 +geomtyp=xyz + + bohr + geometry = { + 6 + arbitrary comment + C -1.3777251411 -0.0250965065 0.0011299463 + O 1.3063288261 0.1209602983 0.0042837291 + H -2.0770397399 1.9098910733 -0.0021035221 + H -2.1076152160 -0.9785548287 1.6821614804 + H -2.1088271053 -0.9798248799 -1.6821840863 + H 1.9411542162 -1.5775072765 -0.0032959573 +} + +basis=cc-pvdz +{rhf;maxit,200} +{ccsd(t);maxit,200} diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/30/output.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/30/output.dat similarity index 100% rename from Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/30/output.dat rename to examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/30/output.dat diff --git a/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/31/input.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/31/input.dat new file mode 100644 index 00000000..68312711 --- /dev/null +++ b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/31/input.dat @@ -0,0 +1,20 @@ +*** Optimization of min3 +memory,1000,m +gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 +geomtyp=xyz + + bohr + geometry = { + 6 + arbitrary comment + C -1.3724187717 -0.0234617064 -0.0011284848 + O 1.3057027322 0.1204274639 -0.0042815873 + H -2.0786944238 1.9093224046 0.0019455321 + H -2.1103753343 -0.9799827076 1.6817797568 + H -2.1091409314 -0.9789814841 -1.6816120010 + H 1.9412025690 -1.5774560904 0.0032883743 +} + +basis=cc-pvdz +{rhf;maxit,200} +{ccsd(t);maxit,200} diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/31/output.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/31/output.dat similarity index 100% rename from Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/31/output.dat rename to examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/31/output.dat diff --git a/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/32/input.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/32/input.dat new file mode 100644 index 00000000..8a4319db --- /dev/null +++ b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/32/input.dat @@ -0,0 +1,20 @@ +*** Optimization of min3 +memory,1000,m +gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 +geomtyp=xyz + + bohr + geometry = { + 6 + arbitrary comment + C -1.3776790242 -0.0240279227 -0.0000064051 + O 1.3045977338 0.1255820112 0.0000025443 + H -2.0756966145 1.9095636816 -0.0000776332 + H -2.1085450134 -0.9799375607 1.6820915838 + H -2.1085385589 -0.9800705465 -1.6820167075 + H 1.9421373172 -1.5812417829 -0.0000017923 +} + +basis=cc-pvdz +{rhf;maxit,200} +{ccsd(t);maxit,200} diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/32/output.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/32/output.dat similarity index 100% rename from Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/32/output.dat rename to examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/32/output.dat diff --git a/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/33/input.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/33/input.dat new file mode 100644 index 00000000..fd75393f --- /dev/null +++ b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/33/input.dat @@ -0,0 +1,20 @@ +*** Optimization of min3 +memory,1000,m +gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 +geomtyp=xyz + + bohr + geometry = { + 6 + arbitrary comment + C -1.3724589509 -0.0245259309 0.0000070922 + O 1.3074353265 0.1158232115 -0.0000019131 + H -2.0800530313 1.9096483796 -0.0000821891 + H -2.1094294940 -0.9786021259 1.6818503146 + H -2.1094219345 -0.9787316296 -1.6817808820 + H 1.9402039242 -1.5737440248 -0.0000008325 +} + +basis=cc-pvdz +{rhf;maxit,200} +{ccsd(t);maxit,200} diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/33/output.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/33/output.dat similarity index 100% rename from Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/33/output.dat rename to examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/33/output.dat diff --git a/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/34/input.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/34/input.dat new file mode 100644 index 00000000..b1196c17 --- /dev/null +++ b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/34/input.dat @@ -0,0 +1,20 @@ +*** Optimization of min3 +memory,1000,m +gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 +geomtyp=xyz + + bohr + geometry = { + 6 + arbitrary comment + C -1.3783143655 -0.0250096935 -0.0000064093 + O 1.3128880112 0.1231559841 0.0000025573 + H -2.0775327520 1.9091642526 -0.0000776513 + H -2.1099607966 -0.9797639572 1.6807169130 + H -2.1099543340 -0.9798967888 -1.6806420241 + H 1.9391500768 -1.5777819171 -0.0000017956 +} + +basis=cc-pvdz +{rhf;maxit,200} +{ccsd(t);maxit,200} diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/34/output.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/34/output.dat similarity index 100% rename from Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/34/output.dat rename to examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/34/output.dat diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/100/input.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/35/input.dat similarity index 100% rename from Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/100/input.dat rename to examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/35/input.dat diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/35/output.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/35/output.dat similarity index 100% rename from Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/35/output.dat rename to examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/35/output.dat diff --git a/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/36/input.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/36/input.dat new file mode 100644 index 00000000..27bd545b --- /dev/null +++ b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/36/input.dat @@ -0,0 +1,20 @@ +*** Optimization of min3 +memory,1000,m +gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 +geomtyp=xyz + + bohr + geometry = { + 6 + arbitrary comment + C -1.3777262330 -0.0250923185 0.0015450083 + O 1.3063290852 0.1209681953 0.0002117163 + H -2.0770459845 1.9098941344 0.0043610133 + H -2.1078666414 -0.9747689433 1.6792084531 + H -2.1085628049 -0.9836146835 -1.6851330352 + H 1.9411484186 -1.5775185043 -0.0002015659 +} + +basis=cc-pvdz +{rhf;maxit,200} +{ccsd(t);maxit,200} diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/36/output.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/36/output.dat similarity index 100% rename from Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/36/output.dat rename to examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/36/output.dat diff --git a/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/37/input.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/37/input.dat new file mode 100644 index 00000000..48b298db --- /dev/null +++ b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/37/input.dat @@ -0,0 +1,20 @@ +*** Optimization of min3 +memory,1000,m +gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 +geomtyp=xyz + + bohr + geometry = { + 6 + arbitrary comment + C -1.3724198696 -0.0234575688 -0.0015436193 + O 1.3057029302 0.1204353390 -0.0002175157 + H -2.0787006658 1.9093247345 -0.0045186147 + H -2.1101146471 -0.9837750575 1.6847312186 + H -2.1093886570 -0.9751922728 -1.6786575313 + H 1.9411967492 -1.5774672944 0.0001976523 +} + +basis=cc-pvdz +{rhf;maxit,200} +{ccsd(t);maxit,200} diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/37/output.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/37/output.dat similarity index 100% rename from Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/37/output.dat rename to examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/37/output.dat diff --git a/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/38/input.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/38/input.dat new file mode 100644 index 00000000..d67337be --- /dev/null +++ b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/38/input.dat @@ -0,0 +1,20 @@ +*** Optimization of min3 +memory,1000,m +gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 +geomtyp=xyz + + bohr + geometry = { + 6 + arbitrary comment + C -1.3775042611 -0.0266101145 -0.0000063794 + O 1.3052926496 0.1206004927 0.0000025356 + H -2.0774816123 1.9159269807 -0.0000779337 + H -2.1076473506 -0.9811905953 1.6783268874 + H -2.1076408201 -0.9813231337 -1.6782517461 + H 1.9412572346 -1.5775357500 -0.0000017738 +} + +basis=cc-pvdz +{rhf;maxit,200} +{ccsd(t);maxit,200} diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/40/output.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/38/output.dat similarity index 100% rename from Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/40/output.dat rename to examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/38/output.dat diff --git a/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/39/input.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/39/input.dat new file mode 100644 index 00000000..a3342546 --- /dev/null +++ b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/39/input.dat @@ -0,0 +1,20 @@ +*** Optimization of min3 +memory,1000,m +gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 +geomtyp=xyz + + bohr + geometry = { + 6 + arbitrary comment + C -1.3726430132 -0.0219488931 0.0000070525 + O 1.3067366076 0.1208100147 -0.0000019445 + H -2.0782408983 1.9032869891 -0.0000818577 + H -2.1103398287 -0.9773555689 1.6856141647 + H -2.1103323449 -0.9774855265 -1.6855450092 + H 1.9410953176 -1.5774391353 -0.0000008158 +} + +basis=cc-pvdz +{rhf;maxit,200} +{ccsd(t);maxit,200} diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/16/output.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/39/output.dat similarity index 100% rename from Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/16/output.dat rename to examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/39/output.dat diff --git a/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/4/input.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/4/input.dat new file mode 100644 index 00000000..1e1d783d --- /dev/null +++ b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/4/input.dat @@ -0,0 +1,20 @@ +*** Optimization of min3 +memory,1000,m +gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 +geomtyp=xyz + + bohr + geometry = { + 6 + arbitrary comment + C -1.3769366129 -0.0275933289 -0.0000063241 + O 1.3062672195 0.1217440567 0.0000025188 + H -2.0771353091 1.9101387739 -0.0000775962 + H -2.1085164572 -0.9783394857 1.6824181573 + H -2.1085099316 -0.9784725504 -1.6823433805 + H 1.9411069313 -1.5776095856 -0.0000017853 +} + +basis=cc-pvdz +{rhf;maxit,200} +{ccsd(t);maxit,200} diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/4/output.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/4/output.dat similarity index 100% rename from Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/4/output.dat rename to examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/4/output.dat diff --git a/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/40/input.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/40/input.dat new file mode 100644 index 00000000..22f24428 --- /dev/null +++ b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/40/input.dat @@ -0,0 +1,20 @@ +*** Optimization of min3 +memory,1000,m +gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 +geomtyp=xyz + + bohr + geometry = { + 6 + arbitrary comment + C -1.3786177004 -0.0251378934 -0.0000063947 + O 1.3048921035 0.1204791120 0.0000025382 + H -2.0773294212 1.9050904179 -0.0000774178 + H -2.1073938554 -0.9762125862 1.6772785810 + H -2.1073873057 -0.9763451974 -1.6772039308 + H 1.9421120192 -1.5780059729 -0.0000017859 +} + +basis=cc-pvdz +{rhf;maxit,200} +{ccsd(t);maxit,200} diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/41/output.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/40/output.dat similarity index 100% rename from Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/41/output.dat rename to examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/40/output.dat diff --git a/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/41/input.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/41/input.dat new file mode 100644 index 00000000..6f16d1e2 --- /dev/null +++ b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/41/input.dat @@ -0,0 +1,20 @@ +*** Optimization of min3 +memory,1000,m +gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 +geomtyp=xyz + + bohr + geometry = { + 6 + arbitrary comment + C -1.3715194515 -0.0234150299 0.0000070973 + O 1.3071496330 0.1209234209 -0.0000019282 + H -2.0784201256 1.9141288323 -0.0000824170 + H -2.1105940687 -0.9823308911 1.6866553063 + H -2.1105866147 -0.9824607360 -1.6865856487 + H 1.9402464676 -1.5769777163 -0.0000008197 +} + +basis=cc-pvdz +{rhf;maxit,200} +{ccsd(t);maxit,200} diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/38/output.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/41/output.dat similarity index 100% rename from Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/38/output.dat rename to examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/41/output.dat diff --git a/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/42/input.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/42/input.dat new file mode 100644 index 00000000..f91a54f9 --- /dev/null +++ b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/42/input.dat @@ -0,0 +1,20 @@ +*** Optimization of min3 +memory,1000,m +gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 +geomtyp=xyz + + bohr + geometry = { + 6 + arbitrary comment + C -1.3777215627 -0.0250966714 0.0008125382 + O 1.3063328472 0.1209672057 -0.0015447457 + H -2.0770483705 1.9098890229 0.0008458176 + H -2.1148829794 -0.9778218787 1.6842927479 + H -2.1015562303 -0.9805525962 -1.6800305456 + H 1.9411521357 -1.5775172022 -0.0043842224 +} + +basis=cc-pvdz +{rhf;maxit,200} +{ccsd(t);maxit,200} diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/42/output.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/42/output.dat similarity index 100% rename from Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/42/output.dat rename to examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/42/output.dat diff --git a/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/43/input.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/43/input.dat new file mode 100644 index 00000000..1f9f661f --- /dev/null +++ b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/43/input.dat @@ -0,0 +1,20 @@ +*** Optimization of min3 +memory,1000,m +gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 +geomtyp=xyz + + bohr + geometry = { + 6 + arbitrary comment + C -1.3724152110 -0.0234618733 -0.0008214906 + O 1.3057067138 0.1204343865 0.0015437846 + H -2.0787035991 1.9093201938 -0.0010101348 + H -2.1030999692 -0.9807212119 1.6796323024 + H -2.1164125080 -0.9782376642 -1.6837375114 + H 1.9412004136 -1.5774659510 0.0043846397 +} + +basis=cc-pvdz +{rhf;maxit,200} +{ccsd(t);maxit,200} diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/43/output.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/43/output.dat similarity index 100% rename from Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/43/output.dat rename to examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/43/output.dat diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/33/input.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/44/input.dat similarity index 100% rename from Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/33/input.dat rename to examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/44/input.dat diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/47/output.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/44/output.dat similarity index 57% rename from Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/47/output.dat rename to examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/44/output.dat index bd433607..6f9208f6 100644 --- a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/47/output.dat +++ b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/44/output.dat @@ -1,8 +1,8 @@ - Primary working directories : /tmp/795519.47.gen6.q - Secondary working directories : /tmp/795519.47.gen6.q + Primary working directories : /tmp/601555.44.gen4.q + Secondary working directories : /tmp/601555.44.gen4.q Wavefunction directory : /home/vulcan/mel64643/wfu/ - Main file repository : /tmp/795519.47.gen6.q/ + Main file repository : /tmp/601555.44.gen4.q/ ARCHNAME : Linux/x86_64 FC : /opt/intel/compilers_and_libraries_2016.1.150/linux/bin/intel64/ifort @@ -11,7 +11,7 @@ id : ccgc Nodes nprocs - n079 1 + n035 1 ga_uses_ma=false, calling ma_init with nominal heap. GA-space will be limited to 8.0 MW (determined by -G option) @@ -27,12 +27,12 @@ geometry = { 6 arbitrary comment - C -1.3758907074 -0.0236442314 0.0000071081 - O 1.3075863313 0.1176433886 -0.0000019286 - H -2.0785903861 1.9109834258 -0.0000822181 - H -2.1160273154 -0.9787970497 1.6817601631 - H -2.1160200409 -0.9789265722 -1.6816906791 - H 1.9552179585 -1.5773910810 -0.0000008555 + C -1.3771656847 -0.0259433293 -0.0000064027 + O 1.3042645867 0.1215160682 0.0000025240 + H -2.0688149110 1.9081003072 -0.0000776018 + H -2.1108167654 -0.9807640972 1.6812425857 + H -2.1108106798 -0.9808970354 -1.6811677157 + H 1.9396192942 -1.5721440336 -0.0000017995 } basis=cc-pvdz @@ -41,7 +41,7 @@ Variables initialized (661), CPU time= 0.01 sec Commands initialized (458), CPU time= 0.00 sec, 486 directives. - Default parameters read. Elapsed time= 0.04 sec + Default parameters read. Elapsed time= 0.05 sec Checking input... Passed @@ -56,7 +56,7 @@ ********************************************************************************************************************************** LABEL * Optimization of min3 - Linux-4.4.3/n079(x86_64) 64 bit mpp version DATE: 24-Oct-22 TIME: 15:41:35 + Linux-4.4.3/n035(x86_64) 64 bit mpp version DATE: 06-Nov-21 TIME: 15:39:04 ********************************************************************************************************************************** SHA1: 9e8077add272b0f3cad6f7df79ec5211205f459d @@ -111,23 +111,23 @@ NR ATOM CHARGE X Y Z - 1 C 6.00 -1.375890707 -0.023644231 0.000007108 - 2 O 8.00 1.307586331 0.117643389 -0.000001929 - 3 H 1.00 -2.078590386 1.910983426 -0.000082218 - 4 H 1.00 -2.116027315 -0.978797050 1.681760163 - 5 H 1.00 -2.116020041 -0.978926572 -1.681690679 - 6 H 1.00 1.955217959 -1.577391081 -0.000000856 + 1 C 6.00 -1.377165685 -0.025943329 -0.000006403 + 2 O 8.00 1.304264587 0.121516068 0.000002524 + 3 H 1.00 -2.068814911 1.908100307 -0.000077602 + 4 H 1.00 -2.110816765 -0.980764097 1.681242586 + 5 H 1.00 -2.110810680 -0.980897035 -1.681167716 + 6 H 1.00 1.939619294 -1.572144034 -0.000001800 Bond lengths in Bohr (Angstrom) - 1-2 2.687193928 1-3 2.058293229 1-4 2.070848242 1-5 2.070860504 2-6 1.814543628 - ( 1.422001783) ( 1.089201866) ( 1.095845693) ( 1.095852182) ( 0.960215133) + 1-2 2.685481814 1-3 2.053996944 1-4 2.067976008 1-5 2.067963955 2-6 1.808911315 + ( 1.421095771) ( 1.086928370) ( 1.094325772) ( 1.094319394) ( 0.957234641) Bond angles - 1-2-6 107.89675165 2-1-3 106.94824991 2-1-4 112.40597759 2-1-5 112.40548561 + 1-2-6 107.41524513 2-1-3 106.53028960 2-1-4 112.30783028 2-1-5 112.30833864 - 3-1-4 108.15219565 3-1-5 108.15145132 4-1-5 108.60177320 + 3-1-4 108.38009216 3-1-5 108.38051464 4-1-5 108.77498644 NUCLEAR CHARGE: 18 NUMBER OF PRIMITIVE AOS: 82 @@ -137,12 +137,12 @@ NUMBER OF VALENCE ORBITALS: 12 ( 12A ) - NUCLEAR REPULSION ENERGY 40.26552512 + NUCLEAR REPULSION ENERGY 40.32934571 Eigenvalues of metric - 1 0.969E-02 0.177E-01 0.369E-01 0.375E-01 0.381E-01 0.476E-01 0.480E-01 0.519E-01 + 1 0.964E-02 0.176E-01 0.367E-01 0.373E-01 0.379E-01 0.474E-01 0.476E-01 0.515E-01 Contracted 2-electron integrals neglected if value below 1.0D-16 @@ -159,7 +159,7 @@ Memory used in sort: 1.25 MW SORT1 READ 832256. AND WROTE 682150. INTEGRALS IN 2 RECORDS. CPU TIME: 0.00 SEC, REAL TIME: 0.01 SEC - SORT2 READ 682150. AND WROTE 692076. INTEGRALS IN 25 RECORDS. CPU TIME: 0.02 SEC, REAL TIME: 0.02 SEC + SORT2 READ 682150. AND WROTE 692076. INTEGRALS IN 25 RECORDS. CPU TIME: 0.01 SEC, REAL TIME: 0.02 SEC FILE SIZES: FILE 1: 8.0 MBYTE, FILE 4: 8.4 MBYTE, TOTAL: 16.4 MBYTE @@ -174,9 +174,9 @@ T V H0 H01 AOSYM SMH MOLCAS ERIS OPER PROGRAMS * TOTAL INT - CPU TIMES * 0.18 0.14 - REAL TIME * 0.38 SEC - DISK USED * 23.62 MB + CPU TIMES * 0.34 0.28 + REAL TIME * 0.52 SEC + DISK USED * 23.63 MB GA USED * 0.00 MB (max) 0.00 MB (current) ********************************************************************************************************************************** @@ -197,41 +197,41 @@ Molecular orbital dump at record 2100.2 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS - 1 0.000D+00 0.000D+00 -115.01423782 164.311188 -0.49177 -0.89943 -0.00000 0 - 2 0.000D+00 0.109D-01 -115.04254715 162.092837 -0.31407 -0.53532 0.00000 1 - 3 0.205D-01 0.530D-02 -115.04857876 163.118312 -0.39764 -0.60992 0.00000 2 - 4 0.639D-02 0.112D-02 -115.04904227 162.962037 -0.38754 -0.59876 0.00000 3 - 5 0.204D-02 0.202D-03 -115.04906321 162.968425 -0.39034 -0.59445 0.00000 4 - 6 0.432D-03 0.353D-04 -115.04906400 162.968582 -0.39064 -0.59423 0.00000 5 - 7 0.928D-04 0.732D-05 -115.04906403 162.967395 -0.39077 -0.59406 0.00000 6 - 8 0.150D-04 0.236D-05 -115.04906403 162.967775 -0.39080 -0.59404 0.00000 7 - 9 0.504D-05 0.488D-06 -115.04906403 162.967735 -0.39081 -0.59404 0.00000 6 - 10 0.141D-05 0.866D-07 -115.04906403 162.967734 -0.39081 -0.59404 0.00000 6 - 11 0.233D-06 0.324D-07 -115.04906403 162.967739 -0.39082 -0.59404 0.00000 6 - 12 0.593D-07 0.134D-07 -115.04906403 162.967737 -0.39082 -0.59404 0.00000 7 - 13 0.248D-07 0.305D-08 -115.04906403 162.967737 -0.39082 -0.59404 0.00000 7 - 14 0.755D-08 0.642D-09 -115.04906403 162.967737 -0.39082 -0.59404 0.00000 7 - 15 0.163D-08 0.149D-09 -115.04906403 162.967737 -0.39082 -0.59404 0.00000 7 - 16 0.331D-09 0.444D-10 -115.04906403 162.967737 -0.39082 -0.59404 0.00000 7 - 17 0.851D-10 0.147D-10 -115.04906403 162.967737 -0.39082 -0.59404 0.00000 0 + 1 0.000D+00 0.000D+00 -115.01429726 164.425696 -0.49578 -0.89962 -0.00001 0 + 2 0.000D+00 0.110D-01 -115.04264604 162.209064 -0.31689 -0.53495 -0.00001 1 + 3 0.205D-01 0.529D-02 -115.04866871 163.232453 -0.40060 -0.61006 -0.00001 2 + 4 0.639D-02 0.112D-02 -115.04913073 163.076802 -0.39038 -0.59903 -0.00001 3 + 5 0.204D-02 0.201D-03 -115.04915156 163.083133 -0.39317 -0.59477 -0.00001 4 + 6 0.431D-03 0.352D-04 -115.04915234 163.083309 -0.39347 -0.59457 -0.00001 5 + 7 0.926D-04 0.732D-05 -115.04915237 163.082115 -0.39360 -0.59440 -0.00001 6 + 8 0.149D-04 0.236D-05 -115.04915238 163.082492 -0.39363 -0.59438 -0.00001 7 + 9 0.501D-05 0.484D-06 -115.04915238 163.082452 -0.39364 -0.59438 -0.00001 6 + 10 0.139D-05 0.853D-07 -115.04915238 163.082450 -0.39365 -0.59437 -0.00001 6 + 11 0.230D-06 0.318D-07 -115.04915238 163.082456 -0.39365 -0.59438 -0.00001 6 + 12 0.575D-07 0.131D-07 -115.04915238 163.082454 -0.39365 -0.59438 -0.00001 7 + 13 0.244D-07 0.294D-08 -115.04915238 163.082454 -0.39365 -0.59438 -0.00001 7 + 14 0.732D-08 0.637D-09 -115.04915238 163.082454 -0.39365 -0.59438 -0.00001 7 + 15 0.163D-08 0.146D-09 -115.04915238 163.082454 -0.39365 -0.59438 -0.00001 7 + 16 0.323D-09 0.436D-10 -115.04915238 163.082454 -0.39365 -0.59438 -0.00001 7 + 17 0.844D-10 0.143D-10 -115.04915238 163.082454 -0.39365 -0.59438 -0.00001 0 Final occupancy: 9 - !RHF STATE 1.1 Energy -115.049064034381 - Nuclear energy 40.26552512 - One-electron energy -236.79845787 - Two-electron energy 81.48386872 - Virial quotient -1.00100908 - !RHF STATE 1.1 Dipole moment -0.39081521 -0.59403629 0.00000207 - Dipole moment /Debye -0.99328813 -1.50979074 0.00000527 + !RHF STATE 1.1 Energy -115.049152376743 + Nuclear energy 40.32934571 + One-electron energy -236.91972525 + Two-electron energy 81.54122717 + Virial quotient -1.00085269 + !RHF STATE 1.1 Dipole moment -0.39364713 -0.59437543 -0.00000761 + Dipole moment /Debye -1.00048566 -1.51065270 -0.00001933 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 - -20.550006 -11.275165 -1.349018 -0.921291 -0.682387 -0.612881 -0.584931 -0.496660 -0.443021 0.184649 + -20.549605 -11.274400 -1.350239 -0.921756 -0.683386 -0.613722 -0.584693 -0.497668 -0.443167 0.184749 11.1 - 0.223885 + 0.224888 ********************************************************************************************************************************** @@ -245,9 +245,9 @@ GEOM BASIS RHF PROGRAMS * TOTAL RHF INT - CPU TIMES * 0.25 0.07 0.14 - REAL TIME * 0.47 SEC - DISK USED * 23.62 MB + CPU TIMES * 0.44 0.10 0.28 + REAL TIME * 0.65 SEC + DISK USED * 23.63 MB GA USED * 0.00 MB (max) 0.00 MB (current) ********************************************************************************************************************************** @@ -278,69 +278,69 @@ Memory could be reduced to 0.96 Mwords without degradation in triples - Integral transformation finished. Total CPU: 0.02 sec, npass= 1 Memory used: 0.66 MW + Integral transformation finished. Total CPU: 0.03 sec, npass= 1 Memory used: 0.66 MW - Reference energy: -115.04906403 + Reference energy: -115.04915238 - MP2 singlet pair energy: -0.21870710 - MP2 triplet pair energy: -0.11983531 - MP2 correlation energy: -0.33854241 - MP2 total energy: -115.38760644 + MP2 singlet pair energy: -0.21855960 + MP2 triplet pair energy: -0.11980848 + MP2 correlation energy: -0.33836808 + MP2 total energy: -115.38752045 - SCS-MP2 correlation energy: -0.33701271 (PS= 1.200000 PT= 0.333333) - SCS-MP2 total energy: -115.38607674 + SCS-MP2 correlation energy: -0.33681902 (PS= 1.200000 PT= 0.333333) + SCS-MP2 total energy: -115.38597139 ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME - 1 1.10743091 -0.36134967 -115.41041371 -0.02280727 -0.01411366 0.92D-03 0.17D-02 1 1 0.05 - 2 1.11597970 -0.36329981 -115.41236384 -0.00195013 -0.00926302 0.20D-04 0.16D-03 2 2 0.08 - 3 1.11787198 -0.36342810 -115.41249214 -0.00012829 -0.00120921 0.96D-05 0.87D-05 3 3 0.11 - 4 1.11839093 -0.36342678 -115.41249082 0.00000132 -0.00025631 0.34D-06 0.68D-06 4 4 0.14 - 5 1.11849036 -0.36342718 -115.41249121 -0.00000040 -0.00003640 0.10D-06 0.50D-07 5 5 0.18 - 6 1.11850985 -0.36342581 -115.41248984 0.00000137 -0.00000444 0.16D-07 0.42D-08 6 6 0.21 - 7 1.11851471 -0.36342538 -115.41248941 0.00000043 -0.00000036 0.21D-08 0.74D-09 6 1 0.24 - 8 1.11851601 -0.36342548 -115.41248952 -0.00000010 0.00000076 0.26D-09 0.75D-10 6 3 0.27 - 9 1.11851709 -0.36342536 -115.41248939 0.00000013 -0.00000039 0.13D-10 0.11D-10 6 2 0.30 - 10 1.11851702 -0.36342536 -115.41248939 -0.00000000 0.00000007 0.11D-11 0.91D-12 6 5 0.34 - 11 1.11851705 -0.36342536 -115.41248939 0.00000000 -0.00000000 0.20D-12 0.52D-13 6 4 0.37 - 12 1.11851704 -0.36342536 -115.41248939 -0.00000000 0.00000001 0.19D-13 0.11D-13 6 1 0.40 - 13 1.11851704 -0.36342536 -115.41248939 -0.00000000 -0.00000000 0.24D-14 0.98D-15 6 6 0.43 - 14 1.11851704 -0.36342536 -115.41248939 0.00000000 -0.00000000 0.23D-15 0.13D-15 6 3 0.47 - 15 1.11851704 -0.36342536 -115.41248939 -0.00000000 -0.00000000 0.26D-16 0.17D-16 6 2 0.50 - 16 1.11851704 -0.36342536 -115.41248939 -0.00000000 -0.00000000 0.58D-17 0.17D-17 6 5 0.53 - 17 1.11851704 -0.36342536 -115.41248939 -0.00000000 -0.00000000 0.56D-18 0.26D-18 6 4 0.57 - 18 1.11851704 -0.36342536 -115.41248939 0.00000000 -0.00000000 0.86D-19 0.44D-19 6 1 0.60 - 19 1.11851704 -0.36342536 -115.41248939 -0.00000000 -0.00000000 0.99D-20 0.44D-20 6 6 0.63 - 20 1.11851704 -0.36342536 -115.41248939 0.00000000 0.00000000 0.14D-20 0.58D-21 6 3 0.66 - - Norm of t1 vector: 0.04176293 S-energy: -0.00000000 T1 diagnostic: 0.00789245 - D1 diagnostic: 0.01756861 - - - Total CPU time for triples: 0.17 sec + 1 1.10722697 -0.36116544 -115.41031782 -0.02279737 -0.01412833 0.91D-03 0.17D-02 1 1 0.07 + 2 1.11573404 -0.36310580 -115.41225818 -0.00194036 -0.00923862 0.20D-04 0.16D-03 2 2 0.12 + 3 1.11760833 -0.36323264 -115.41238502 -0.00012683 -0.00120034 0.95D-05 0.86D-05 3 3 0.18 + 4 1.11812164 -0.36323116 -115.41238354 0.00000148 -0.00025416 0.33D-06 0.67D-06 4 4 0.23 + 5 1.11821945 -0.36323154 -115.41238392 -0.00000038 -0.00003595 0.99D-07 0.49D-07 5 5 0.28 + 6 1.11823842 -0.36323019 -115.41238256 0.00000136 -0.00000434 0.16D-07 0.41D-08 6 6 0.33 + 7 1.11824315 -0.36322977 -115.41238214 0.00000042 -0.00000035 0.20D-08 0.71D-09 6 1 0.37 + 8 1.11824442 -0.36322987 -115.41238225 -0.00000010 0.00000074 0.25D-09 0.71D-10 6 3 0.43 + 9 1.11824547 -0.36322975 -115.41238212 0.00000012 -0.00000038 0.13D-10 0.10D-10 6 2 0.48 + 10 1.11824540 -0.36322975 -115.41238212 -0.00000000 0.00000007 0.11D-11 0.86D-12 6 5 0.52 + 11 1.11824543 -0.36322975 -115.41238212 0.00000000 -0.00000000 0.19D-12 0.50D-13 6 4 0.57 + 12 1.11824542 -0.36322975 -115.41238212 -0.00000000 0.00000001 0.18D-13 0.99D-14 6 1 0.62 + 13 1.11824542 -0.36322975 -115.41238212 -0.00000000 -0.00000000 0.23D-14 0.92D-15 6 6 0.68 + 14 1.11824542 -0.36322975 -115.41238212 0.00000000 -0.00000000 0.22D-15 0.12D-15 6 3 0.73 + 15 1.11824542 -0.36322975 -115.41238212 -0.00000000 -0.00000000 0.24D-16 0.16D-16 6 2 0.78 + 16 1.11824542 -0.36322975 -115.41238212 -0.00000000 -0.00000000 0.55D-17 0.16D-17 6 5 0.83 + 17 1.11824542 -0.36322975 -115.41238212 -0.00000000 -0.00000000 0.52D-18 0.25D-18 6 4 0.88 + 18 1.11824542 -0.36322975 -115.41238212 0.00000000 -0.00000000 0.80D-19 0.41D-19 6 1 0.93 + 19 1.11824542 -0.36322975 -115.41238212 -0.00000000 -0.00000000 0.91D-20 0.42D-20 6 6 0.98 + 20 1.11824542 -0.36322975 -115.41238212 0.00000000 0.00000000 0.13D-20 0.54D-21 6 3 1.02 + + Norm of t1 vector: 0.04163379 S-energy: -0.00000000 T1 diagnostic: 0.00786805 + D1 diagnostic: 0.01753611 + + + Total CPU time for triples: 0.25 sec RESULTS ======= - Reference energy -115.049064034381 - CCSD singlet pair energy -0.254695313975 - CCSD triplet pair energy -0.108730045176 - CCSD correlation energy -0.363425359153 + Reference energy -115.049152376743 + CCSD singlet pair energy -0.254482076743 + CCSD triplet pair energy -0.108747671241 + CCSD correlation energy -0.363229747985 - Triples (T) contribution -0.007746469521 - Total correlation energy -0.371171828673 + Triples (T) contribution -0.007728520782 + Total correlation energy -0.370958268767 - CCSD total energy -115.412489393534 - CCSD[T] energy -115.420526962544 - CCSD-T energy -115.420085364988 - !CCSD(T) total energy -115.420235863054 + CCSD total energy -115.412382124728 + CCSD[T] energy -115.420400190294 + CCSD-T energy -115.419960956107 + !CCSD(T) total energy -115.420110645510 Timing summary (sec): STEP CPU(USER) SYS CPU(TOT) WALL - Transformation 0.02 0.00 0.02 0.02 - CCSD iterations 0.64 0.04 0.68 0.71 - Triples 0.17 0.00 0.17 0.17 + Transformation 0.03 0.00 0.03 0.03 + CCSD iterations 0.99 0.05 1.04 1.08 + Triples 0.25 0.00 0.25 0.25 Program statistics: @@ -362,13 +362,13 @@ GEOM BASIS RHF PROGRAMS * TOTAL CCSD(T) RHF INT - CPU TIMES * 1.09 0.84 0.07 0.14 - REAL TIME * 1.40 SEC + CPU TIMES * 1.72 1.28 0.10 0.28 + REAL TIME * 2.04 SEC DISK USED * 25.05 MB GA USED * 0.00 MB (max) 0.00 MB (current) ********************************************************************************************************************************** CCSD(T) RHF-SCF - -115.42023586 -115.04906403 + -115.42011065 -115.04915238 ********************************************************************************************************************************** Variable memory released diff --git a/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/45/input.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/45/input.dat new file mode 100644 index 00000000..6f5296fb --- /dev/null +++ b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/45/input.dat @@ -0,0 +1,20 @@ +*** Optimization of min3 +memory,1000,m +gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 +geomtyp=xyz + + bohr + geometry = { + 6 + arbitrary comment + C -1.3729697848 -0.0225948032 0.0000070811 + O 1.3077773024 0.1198893919 -0.0000019239 + H -2.0869368675 1.9110782368 -0.0000822139 + H -2.1071625561 -0.9777661296 1.6826983946 + H -2.1071546592 -0.9778956503 -1.6826289634 + H 1.9427224052 -1.5828431657 -0.0000007845 +} + +basis=cc-pvdz +{rhf;maxit,200} +{ccsd(t);maxit,200} diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/46/output.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/45/output.dat similarity index 100% rename from Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/46/output.dat rename to examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/45/output.dat diff --git a/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/46/input.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/46/input.dat new file mode 100644 index 00000000..211b28d3 --- /dev/null +++ b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/46/input.dat @@ -0,0 +1,20 @@ +*** Optimization of min3 +memory,1000,m +gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 +geomtyp=xyz + + bohr + geometry = { + 6 + arbitrary comment + C -1.3812016432 -0.0252698040 -0.0000064162 + O 1.3082101530 0.1181793376 0.0000025277 + H -2.0769310162 1.9115497372 -0.0000776383 + H -2.1144882185 -0.9785068025 1.6822444757 + H -2.1144820210 -0.9786397985 -1.6821696039 + H 1.9551685858 -1.5774447896 -0.0000017550 +} + +basis=cc-pvdz +{rhf;maxit,200} +{ccsd(t);maxit,200} diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/106/output.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/46/output.dat similarity index 57% rename from Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/106/output.dat rename to examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/46/output.dat index 73200637..13c8f4c3 100644 --- a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/106/output.dat +++ b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/46/output.dat @@ -1,8 +1,8 @@ - Primary working directories : /tmp/795519.106.gen4.q - Secondary working directories : /tmp/795519.106.gen4.q + Primary working directories : /tmp/601555.46.debug.q + Secondary working directories : /tmp/601555.46.debug.q Wavefunction directory : /home/vulcan/mel64643/wfu/ - Main file repository : /tmp/795519.106.gen4.q/ + Main file repository : /tmp/601555.46.debug.q/ ARCHNAME : Linux/x86_64 FC : /opt/intel/compilers_and_libraries_2016.1.150/linux/bin/intel64/ifort @@ -11,7 +11,7 @@ id : ccgc Nodes nprocs - n027 1 + n045 1 ga_uses_ma=false, calling ma_init with nominal heap. GA-space will be limited to 8.0 MW (determined by -G option) @@ -27,12 +27,12 @@ geometry = { 6 arbitrary comment - C -1.3758870311 -0.0226791562 0.0000003764 - O 1.3136080980 0.1232577640 0.0000002393 - H -2.0779100077 1.9028481735 -0.0000796565 - H -2.1113064849 -0.9778482572 1.6843617924 - H -2.1112994011 -0.9779797156 -1.6842898385 - H 1.9390706668 -1.5777309285 -0.0000013232 + C -1.3812016432 -0.0252698040 -0.0000064162 + O 1.3082101530 0.1181793376 0.0000025277 + H -2.0769310162 1.9115497372 -0.0000776383 + H -2.1144882185 -0.9785068025 1.6822444757 + H -2.1144820210 -0.9786397985 -1.6821696039 + H 1.9551685858 -1.5774447896 -0.0000017550 } basis=cc-pvdz @@ -56,7 +56,7 @@ ********************************************************************************************************************************** LABEL * Optimization of min3 - Linux-4.4.3/n027(x86_64) 64 bit mpp version DATE: 24-Oct-22 TIME: 15:43:06 + Linux-4.4.3/n045(x86_64) 64 bit mpp version DATE: 06-Nov-21 TIME: 15:39:01 ********************************************************************************************************************************** SHA1: 9e8077add272b0f3cad6f7df79ec5211205f459d @@ -111,23 +111,23 @@ NR ATOM CHARGE X Y Z - 1 C 6.00 -1.375887031 -0.022679156 0.000000376 - 2 O 8.00 1.313608098 0.123257764 0.000000239 - 3 H 1.00 -2.077910008 1.902848174 -0.000079657 - 4 H 1.00 -2.111306485 -0.977848257 1.684361792 - 5 H 1.00 -2.111299401 -0.977979716 -1.684289839 - 6 H 1.00 1.939070667 -1.577730929 -0.000001323 + 1 C 6.00 -1.381201643 -0.025269804 -0.000006416 + 2 O 8.00 1.308210153 0.118179338 0.000002528 + 3 H 1.00 -2.076931016 1.911549737 -0.000077638 + 4 H 1.00 -2.114488219 -0.978506802 1.682244476 + 5 H 1.00 -2.114482021 -0.978639799 -1.682169604 + 6 H 1.00 1.955168586 -1.577444790 -0.000001755 Bond lengths in Bohr (Angstrom) - 1-2 2.693451621 1-3 2.049510128 1-4 2.071295045 1-5 2.071295257 2-6 1.812337153 - ( 1.425313211) ( 1.084554049) ( 1.096082131) ( 1.096082243) ( 0.959047517) + 1-2 2.693234759 1-3 2.057986711 1-4 2.067930860 1-5 2.067918627 2-6 1.814854373 + ( 1.425198453) ( 1.089039664) ( 1.094301881) ( 1.094295408) ( 0.960379572) Bond angles - 1-2-6 107.08281516 2-1-3 106.92528987 2-1-4 112.30378764 2-1-5 112.30378158 + 1-2-6 107.83097194 2-1-3 106.70573505 2-1-4 112.24979024 2-1-5 112.25029016 - 3-1-4 108.15954365 3-1-5 108.15937834 4-1-5 108.81465167 + 3-1-4 108.29883508 3-1-5 108.29926310 4-1-5 108.87388926 NUCLEAR CHARGE: 18 NUMBER OF PRIMITIVE AOS: 82 @@ -137,18 +137,18 @@ NUMBER OF VALENCE ORBITALS: 12 ( 12A ) - NUCLEAR REPULSION ENERGY 40.24745096 + NUCLEAR REPULSION ENERGY 40.23252686 Eigenvalues of metric - 1 0.968E-02 0.177E-01 0.366E-01 0.376E-01 0.381E-01 0.476E-01 0.478E-01 0.514E-01 + 1 0.967E-02 0.177E-01 0.368E-01 0.374E-01 0.382E-01 0.474E-01 0.478E-01 0.519E-01 Contracted 2-electron integrals neglected if value below 1.0D-16 AO integral compression algorithm 1 Integral accuracy 1.0D-16 - 6.554 MB (compressed) written to integral file ( 94.5%) + 6.554 MB (compressed) written to integral file ( 95.5%) Node minimum: 6.554 MB, node maximum: 6.554 MB @@ -158,7 +158,7 @@ Memory used in sort: 1.25 MW - SORT1 READ 832256. AND WROTE 682150. INTEGRALS IN 2 RECORDS. CPU TIME: 0.01 SEC, REAL TIME: 0.01 SEC + SORT1 READ 832256. AND WROTE 682150. INTEGRALS IN 2 RECORDS. CPU TIME: 0.00 SEC, REAL TIME: 0.01 SEC SORT2 READ 682150. AND WROTE 692076. INTEGRALS IN 25 RECORDS. CPU TIME: 0.02 SEC, REAL TIME: 0.03 SEC FILE SIZES: FILE 1: 8.0 MBYTE, FILE 4: 8.4 MBYTE, TOTAL: 16.4 MBYTE @@ -168,7 +168,7 @@ ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES - 1 19 8.03 500 610 700 900 950 970 1000 129 960 1100 + 1 19 8.05 500 610 700 900 950 970 1000 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER @@ -176,7 +176,7 @@ PROGRAMS * TOTAL INT CPU TIMES * 0.34 0.28 REAL TIME * 0.53 SEC - DISK USED * 23.60 MB + DISK USED * 23.62 MB GA USED * 0.00 MB (max) 0.00 MB (current) ********************************************************************************************************************************** @@ -197,47 +197,46 @@ Molecular orbital dump at record 2100.2 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS - 1 0.000D+00 0.000D+00 -115.01401281 164.265230 -0.50782 -0.90285 -0.00000 0 - 2 0.000D+00 0.110D-01 -115.04237990 162.055412 -0.32499 -0.53493 -0.00000 1 - 3 0.205D-01 0.531D-02 -115.04845005 163.077708 -0.40964 -0.61011 -0.00000 2 - 4 0.641D-02 0.112D-02 -115.04891436 162.922244 -0.39911 -0.59876 -0.00000 3 - 5 0.204D-02 0.203D-03 -115.04893549 162.928594 -0.40188 -0.59438 -0.00000 4 - 6 0.434D-03 0.355D-04 -115.04893629 162.928740 -0.40216 -0.59416 -0.00000 5 - 7 0.931D-04 0.735D-05 -115.04893632 162.927546 -0.40229 -0.59399 -0.00000 6 - 8 0.150D-04 0.236D-05 -115.04893632 162.927928 -0.40233 -0.59396 -0.00000 7 - 9 0.500D-05 0.486D-06 -115.04893632 162.927887 -0.40234 -0.59396 -0.00000 6 - 10 0.139D-05 0.846D-07 -115.04893632 162.927886 -0.40234 -0.59396 -0.00000 6 - 11 0.229D-06 0.315D-07 -115.04893632 162.927891 -0.40234 -0.59396 -0.00000 6 - 12 0.565D-07 0.130D-07 -115.04893632 162.927889 -0.40234 -0.59396 -0.00000 7 - 13 0.241D-07 0.290D-08 -115.04893632 162.927889 -0.40234 -0.59396 -0.00000 7 - 14 0.724D-08 0.642D-09 -115.04893632 162.927889 -0.40234 -0.59396 -0.00000 7 - 15 0.166D-08 0.146D-09 -115.04893632 162.927889 -0.40234 -0.59396 -0.00000 7 - 16 0.326D-09 0.440D-10 -115.04893632 162.927889 -0.40234 -0.59396 -0.00000 7 - 17 0.863D-10 0.156D-10 -115.04893632 162.927889 -0.40234 -0.59396 -0.00000 7 - 18 0.402D-10 0.259D-11 -115.04893632 162.927889 -0.40234 -0.59396 -0.00000 0 + 1 0.000D+00 0.000D+00 -115.01408310 164.254986 -0.49793 -0.89999 -0.00001 0 + 2 0.000D+00 0.110D-01 -115.04241094 162.035268 -0.31914 -0.53579 -0.00001 1 + 3 0.205D-01 0.531D-02 -115.04848118 163.061732 -0.40332 -0.61074 -0.00001 2 + 4 0.641D-02 0.112D-02 -115.04894502 162.906019 -0.39321 -0.59968 -0.00001 3 + 5 0.204D-02 0.202D-03 -115.04896603 162.912286 -0.39604 -0.59539 -0.00001 4 + 6 0.433D-03 0.354D-04 -115.04896682 162.912467 -0.39634 -0.59519 -0.00001 5 + 7 0.931D-04 0.737D-05 -115.04896685 162.911267 -0.39648 -0.59502 -0.00001 6 + 8 0.150D-04 0.238D-05 -115.04896685 162.911647 -0.39651 -0.59499 -0.00001 7 + 9 0.508D-05 0.489D-06 -115.04896685 162.911607 -0.39652 -0.59499 -0.00001 6 + 10 0.141D-05 0.868D-07 -115.04896685 162.911606 -0.39652 -0.59499 -0.00001 6 + 11 0.234D-06 0.325D-07 -115.04896685 162.911612 -0.39653 -0.59499 -0.00001 6 + 12 0.592D-07 0.135D-07 -115.04896685 162.911610 -0.39653 -0.59499 -0.00001 7 + 13 0.250D-07 0.305D-08 -115.04896685 162.911610 -0.39653 -0.59499 -0.00001 7 + 14 0.759D-08 0.646D-09 -115.04896685 162.911610 -0.39653 -0.59499 -0.00001 7 + 15 0.165D-08 0.150D-09 -115.04896685 162.911610 -0.39653 -0.59499 -0.00001 7 + 16 0.333D-09 0.448D-10 -115.04896685 162.911610 -0.39653 -0.59499 -0.00001 7 + 17 0.863D-10 0.147D-10 -115.04896685 162.911610 -0.39653 -0.59499 -0.00001 0 Final occupancy: 9 - !RHF STATE 1.1 Energy -115.048936321308 - Nuclear energy 40.24745096 - One-electron energy -236.76033199 - Two-electron energy 81.46394471 - Virial quotient -1.00097419 - !RHF STATE 1.1 Dipole moment -0.40234125 -0.59396221 -0.00000275 - Dipole moment /Debye -1.02258248 -1.50960247 -0.00000699 + !RHF STATE 1.1 Energy -115.048966854640 + Nuclear energy 40.23252686 + One-electron energy -236.73729869 + Two-electron energy 81.45580498 + Virial quotient -1.00101715 + !RHF STATE 1.1 Dipole moment -0.39652576 -0.59499098 -0.00000757 + Dipole moment /Debye -1.00780195 -1.51221717 -0.00001923 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 - -20.550168 -11.274958 -1.348651 -0.921721 -0.681853 -0.612819 -0.584403 -0.498122 -0.443525 0.184550 + -20.549690 -11.275047 -1.347697 -0.921569 -0.681578 -0.613093 -0.583813 -0.496968 -0.443389 0.184683 11.1 - 0.224427 + 0.224095 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES - 1 19 8.03 500 610 700 900 950 970 1000 129 960 1100 + 1 19 8.05 500 610 700 900 950 970 1000 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER @@ -247,8 +246,8 @@ PROGRAMS * TOTAL RHF INT CPU TIMES * 0.44 0.10 0.28 - REAL TIME * 0.67 SEC - DISK USED * 23.60 MB + REAL TIME * 0.66 SEC + DISK USED * 23.62 MB GA USED * 0.00 MB (max) 0.00 MB (current) ********************************************************************************************************************************** @@ -281,40 +280,40 @@ Integral transformation finished. Total CPU: 0.02 sec, npass= 1 Memory used: 0.66 MW - Reference energy: -115.04893632 + Reference energy: -115.04896685 - MP2 singlet pair energy: -0.21874771 - MP2 triplet pair energy: -0.11986904 - MP2 correlation energy: -0.33861675 - MP2 total energy: -115.38755307 + MP2 singlet pair energy: -0.21873796 + MP2 triplet pair energy: -0.11982885 + MP2 correlation energy: -0.33856681 + MP2 total energy: -115.38753367 - SCS-MP2 correlation energy: -0.33708243 (PS= 1.200000 PT= 0.333333) - SCS-MP2 total energy: -115.38601875 + SCS-MP2 correlation energy: -0.33704573 (PS= 1.200000 PT= 0.333333) + SCS-MP2 total energy: -115.38601258 ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME - 1 1.10744942 -0.36140312 -115.41033944 -0.02278637 -0.01408490 0.92D-03 0.17D-02 1 1 0.06 - 2 1.11599619 -0.36335017 -115.41228649 -0.00194705 -0.00926458 0.20D-04 0.16D-03 2 2 0.12 - 3 1.11789160 -0.36347841 -115.41241473 -0.00012824 -0.00121152 0.96D-05 0.87D-05 3 3 0.16 - 4 1.11841155 -0.36347690 -115.41241323 0.00000150 -0.00025688 0.34D-06 0.68D-06 4 4 0.21 - 5 1.11851105 -0.36347729 -115.41241361 -0.00000038 -0.00003651 0.10D-06 0.50D-07 5 5 0.26 - 6 1.11853042 -0.36347591 -115.41241223 0.00000138 -0.00000442 0.16D-07 0.42D-08 6 6 0.31 - 7 1.11853524 -0.36347548 -115.41241180 0.00000043 -0.00000035 0.20D-08 0.73D-09 6 1 0.37 - 8 1.11853653 -0.36347559 -115.41241191 -0.00000010 0.00000076 0.26D-09 0.73D-10 6 3 0.42 - 9 1.11853760 -0.36347546 -115.41241178 0.00000013 -0.00000039 0.13D-10 0.11D-10 6 2 0.47 - 10 1.11853753 -0.36347546 -115.41241178 -0.00000000 0.00000007 0.11D-11 0.89D-12 6 5 0.51 - 11 1.11853756 -0.36347546 -115.41241178 0.00000000 -0.00000000 0.19D-12 0.51D-13 6 4 0.56 - 12 1.11853755 -0.36347546 -115.41241178 -0.00000000 0.00000001 0.19D-13 0.10D-13 6 1 0.61 - 13 1.11853755 -0.36347546 -115.41241178 -0.00000000 -0.00000000 0.24D-14 0.94D-15 6 6 0.67 - 14 1.11853755 -0.36347546 -115.41241178 0.00000000 -0.00000000 0.22D-15 0.12D-15 6 3 0.72 - 15 1.11853755 -0.36347546 -115.41241178 -0.00000000 -0.00000000 0.25D-16 0.17D-16 6 2 0.76 - 16 1.11853755 -0.36347546 -115.41241178 -0.00000000 -0.00000000 0.56D-17 0.16D-17 6 5 0.82 - 17 1.11853755 -0.36347546 -115.41241178 -0.00000000 -0.00000000 0.53D-18 0.25D-18 6 4 0.87 - 18 1.11853755 -0.36347546 -115.41241178 0.00000000 -0.00000000 0.83D-19 0.43D-19 6 1 0.92 - 19 1.11853755 -0.36347546 -115.41241178 -0.00000000 -0.00000000 0.94D-20 0.43D-20 6 6 0.97 - 20 1.11853755 -0.36347546 -115.41241178 0.00000000 0.00000000 0.13D-20 0.56D-21 6 3 1.02 - - Norm of t1 vector: 0.04185249 S-energy: -0.00000000 T1 diagnostic: 0.00790938 - D1 diagnostic: 0.01770193 + 1 1.10745475 -0.36136663 -115.41033348 -0.02279982 -0.01409815 0.92D-03 0.17D-02 1 1 0.07 + 2 1.11600920 -0.36331781 -115.41228466 -0.00195118 -0.00926852 0.20D-04 0.16D-03 2 2 0.12 + 3 1.11790653 -0.36344640 -115.41241326 -0.00012859 -0.00121238 0.96D-05 0.87D-05 3 3 0.17 + 4 1.11842720 -0.36344508 -115.41241194 0.00000132 -0.00025685 0.35D-06 0.68D-06 4 4 0.23 + 5 1.11852716 -0.36344548 -115.41241233 -0.00000039 -0.00003657 0.10D-06 0.50D-07 5 5 0.27 + 6 1.11854678 -0.36344409 -115.41241094 0.00000139 -0.00000444 0.17D-07 0.42D-08 6 6 0.32 + 7 1.11855171 -0.36344366 -115.41241051 0.00000043 -0.00000036 0.21D-08 0.75D-09 6 1 0.37 + 8 1.11855302 -0.36344376 -115.41241062 -0.00000010 0.00000077 0.26D-09 0.76D-10 6 3 0.43 + 9 1.11855412 -0.36344363 -115.41241049 0.00000013 -0.00000039 0.13D-10 0.11D-10 6 2 0.48 + 10 1.11855404 -0.36344364 -115.41241049 -0.00000000 0.00000007 0.11D-11 0.92D-12 6 5 0.53 + 11 1.11855407 -0.36344363 -115.41241049 0.00000000 -0.00000000 0.20D-12 0.53D-13 6 4 0.58 + 12 1.11855406 -0.36344364 -115.41241049 -0.00000000 0.00000001 0.20D-13 0.11D-13 6 1 0.63 + 13 1.11855406 -0.36344364 -115.41241049 -0.00000000 -0.00000000 0.24D-14 0.99D-15 6 6 0.67 + 14 1.11855406 -0.36344364 -115.41241049 0.00000000 -0.00000000 0.23D-15 0.13D-15 6 3 0.73 + 15 1.11855406 -0.36344364 -115.41241049 -0.00000000 -0.00000000 0.26D-16 0.17D-16 6 2 0.78 + 16 1.11855406 -0.36344364 -115.41241049 -0.00000000 -0.00000000 0.59D-17 0.17D-17 6 5 0.83 + 17 1.11855406 -0.36344364 -115.41241049 -0.00000000 -0.00000000 0.57D-18 0.26D-18 6 4 0.88 + 18 1.11855406 -0.36344364 -115.41241049 0.00000000 -0.00000000 0.87D-19 0.45D-19 6 1 0.93 + 19 1.11855406 -0.36344364 -115.41241049 -0.00000000 -0.00000000 0.10D-19 0.45D-20 6 6 0.98 + 20 1.11855406 -0.36344364 -115.41241049 0.00000000 0.00000000 0.14D-20 0.59D-21 6 3 1.03 + + Norm of t1 vector: 0.04183699 S-energy: -0.00000000 T1 diagnostic: 0.00790645 + D1 diagnostic: 0.01775811 Total CPU time for triples: 0.24 sec @@ -323,25 +322,25 @@ RESULTS ======= - Reference energy -115.048936321308 - CCSD singlet pair energy -0.254727929444 - CCSD triplet pair energy -0.108747532270 - CCSD correlation energy -0.363475461714 + Reference energy -115.048966854640 + CCSD singlet pair energy -0.254735853808 + CCSD triplet pair energy -0.108707782549 + CCSD correlation energy -0.363443636358 - Triples (T) contribution -0.007759015279 - Total correlation energy -0.371234476993 + Triples (T) contribution -0.007751989063 + Total correlation energy -0.371195625421 - CCSD total energy -115.412411783022 - CCSD[T] energy -115.420463078236 - CCSD-T energy -115.420019694968 - !CCSD(T) total energy -115.420170798301 + CCSD total energy -115.412410490998 + CCSD[T] energy -115.420454140543 + CCSD-T energy -115.420011645556 + !CCSD(T) total energy -115.420162480061 Timing summary (sec): STEP CPU(USER) SYS CPU(TOT) WALL - Transformation 0.02 0.01 0.03 0.03 - CCSD iterations 1.00 0.05 1.05 1.08 - Triples 0.24 0.00 0.24 0.25 + Transformation 0.02 0.01 0.03 0.04 + CCSD iterations 1.01 0.04 1.05 1.07 + Triples 0.24 0.00 0.24 0.26 Program statistics: @@ -354,7 +353,7 @@ ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES - 1 20 10.56 500 610 700 900 950 970 1000 129 960 1100 + 1 20 10.58 500 610 700 900 950 970 1000 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 1380 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP @@ -363,13 +362,13 @@ GEOM BASIS RHF PROGRAMS * TOTAL CCSD(T) RHF INT - CPU TIMES * 1.72 1.28 0.10 0.28 - REAL TIME * 2.06 SEC - DISK USED * 25.03 MB + CPU TIMES * 1.73 1.28 0.10 0.28 + REAL TIME * 2.05 SEC + DISK USED * 25.05 MB GA USED * 0.00 MB (max) 0.00 MB (current) ********************************************************************************************************************************** CCSD(T) RHF-SCF - -115.42017080 -115.04893632 + -115.42016248 -115.04896685 ********************************************************************************************************************************** Variable memory released diff --git a/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/47/input.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/47/input.dat new file mode 100644 index 00000000..520fc2ba --- /dev/null +++ b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/47/input.dat @@ -0,0 +1,20 @@ +*** Optimization of min3 +memory,1000,m +gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 +geomtyp=xyz + + bohr + geometry = { + 6 + arbitrary comment + C -1.3689426716 -0.0232837017 0.0000070793 + O 1.3038247062 0.1231925914 -0.0000019413 + H -2.0787922983 1.9076543770 -0.0000821564 + H -2.1034934275 -0.9800359206 1.6816992610 + H -2.1034856945 -0.9801653915 -1.6816298588 + H 1.9271652257 -1.5774940746 -0.0000007939 +} + +basis=cc-pvdz +{rhf;maxit,200} +{ccsd(t);maxit,200} diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/39/output.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/47/output.dat similarity index 100% rename from Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/39/output.dat rename to examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/47/output.dat diff --git a/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/48/input.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/48/input.dat new file mode 100644 index 00000000..88f2a168 --- /dev/null +++ b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/48/input.dat @@ -0,0 +1,20 @@ +*** Optimization of min3 +memory,1000,m +gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 +geomtyp=xyz + + bohr + geometry = { + 6 + arbitrary comment + C -1.3750677903 -0.0242768723 -0.0027222096 + O 1.3060117463 0.1207005831 0.0009029853 + H -2.0778727754 1.9096084929 0.0008471307 + H -2.1088927341 -0.9789177506 1.6825195085 + H -2.1090767030 -0.9797552845 -1.6813589308 + H 1.9411740965 -1.5774912886 -0.0001968941 +} + +basis=cc-pvdz +{rhf;maxit,200} +{ccsd(t);maxit,200} diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/48/output.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/48/output.dat similarity index 100% rename from Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/48/output.dat rename to examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/48/output.dat diff --git a/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/49/input.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/49/input.dat new file mode 100644 index 00000000..cec44b41 --- /dev/null +++ b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/49/input.dat @@ -0,0 +1,20 @@ +*** Optimization of min3 +memory,1000,m +gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 +geomtyp=xyz + + bohr + geometry = { + 6 + arbitrary comment + C -1.3750809945 -0.0242807538 0.0027229267 + O 1.3060133025 0.1207018529 -0.0009024060 + H -2.0778686556 1.9096098364 -0.0010069596 + H -2.1090799439 -0.9796233576 1.6814323197 + H -2.1088818482 -0.9790482891 -1.6824485515 + H 1.9411739797 -1.5774914087 0.0001942607 +} + +basis=cc-pvdz +{rhf;maxit,200} +{ccsd(t);maxit,200} diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/49/output.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/49/output.dat similarity index 100% rename from Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/49/output.dat rename to examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/49/output.dat diff --git a/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/5/input.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/5/input.dat new file mode 100644 index 00000000..98d00145 --- /dev/null +++ b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/5/input.dat @@ -0,0 +1,20 @@ +*** Optimization of min3 +memory,1000,m +gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 +geomtyp=xyz + + bohr + geometry = { + 6 + arbitrary comment + C -1.3732100598 -0.0209608109 0.0000069971 + O 1.3057580290 0.1196641424 -0.0000018927 + H -2.0785973344 1.9090850799 -0.0000821848 + H -2.1094578904 -0.9802101765 1.6815173240 + H -2.1094504142 -0.9803396575 -1.6814478254 + H 1.9412335098 -1.5773706973 -0.0000008282 +} + +basis=cc-pvdz +{rhf;maxit,200} +{ccsd(t);maxit,200} diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/5/output.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/5/output.dat similarity index 100% rename from Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/5/output.dat rename to examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/5/output.dat diff --git a/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/50/input.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/50/input.dat new file mode 100644 index 00000000..0f44addf --- /dev/null +++ b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/50/input.dat @@ -0,0 +1,20 @@ +*** Optimization of min3 +memory,1000,m +gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 +geomtyp=xyz + + bohr + geometry = { + 6 + arbitrary comment + C -1.3750670793 -0.0242804377 -0.0015862552 + O 1.3060068795 0.1206875685 0.0051833897 + H -2.0778657481 1.9096105438 -0.0011796865 + H -2.1082875244 -0.9783506090 1.6824697208 + H -2.1096941910 -0.9803219909 -1.6814070317 + H 1.9411835033 -1.5774771947 -0.0034885471 +} + +basis=cc-pvdz +{rhf;maxit,200} +{ccsd(t);maxit,200} diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/50/output.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/50/output.dat similarity index 100% rename from Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/50/output.dat rename to examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/50/output.dat diff --git a/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/51/input.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/51/input.dat new file mode 100644 index 00000000..6d90362d --- /dev/null +++ b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/51/input.dat @@ -0,0 +1,20 @@ +*** Optimization of min3 +memory,1000,m +gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 +geomtyp=xyz + + bohr + geometry = { + 6 + arbitrary comment + C -1.3750802740 -0.0242843207 0.0015869706 + O 1.3060084319 0.1206888242 -0.0051828138 + H -2.0778615802 1.9096120230 0.0010198529 + H -2.1096974473 -0.9801901343 1.6814804410 + H -2.1082766760 -0.9784812024 -1.6823987863 + H 1.9411833856 -1.5774773097 0.0034859256 +} + +basis=cc-pvdz +{rhf;maxit,200} +{ccsd(t);maxit,200} diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/51/output.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/51/output.dat similarity index 100% rename from Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/51/output.dat rename to examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/51/output.dat diff --git a/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/52/input.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/52/input.dat new file mode 100644 index 00000000..332f628a --- /dev/null +++ b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/52/input.dat @@ -0,0 +1,20 @@ +*** Optimization of min3 +memory,1000,m +gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 +geomtyp=xyz + + bohr + geometry = { + 6 + arbitrary comment + C -1.3750238938 -0.0232096345 -0.0027213928 + O 1.3042782406 0.1253135004 0.0009051103 + H -2.0765223783 1.9092819797 0.0008446485 + H -2.1092193672 -0.9797333213 1.6824008987 + H -2.1093992686 -0.9805697470 -1.6812371376 + H 1.9421625073 -1.5812148974 -0.0002005370 +} + +basis=cc-pvdz +{rhf;maxit,200} +{ccsd(t);maxit,200} diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/52/output.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/52/output.dat similarity index 100% rename from Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/52/output.dat rename to examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/52/output.dat diff --git a/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/53/input.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/53/input.dat new file mode 100644 index 00000000..bfba880a --- /dev/null +++ b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/53/input.dat @@ -0,0 +1,20 @@ +*** Optimization of min3 +memory,1000,m +gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 +geomtyp=xyz + + bohr + geometry = { + 6 + arbitrary comment + C -1.3751233831 -0.0253463316 0.0027237465 + O 1.3077434846 0.1160888035 -0.0009002684 + H -2.0792199563 1.9099368471 -0.0010093988 + H -2.1087536210 -0.9788095435 1.6815520528 + H -2.1085513145 -0.9782334399 -1.6825651552 + H 1.9401806303 -1.5737684557 0.0001906130 +} + +basis=cc-pvdz +{rhf;maxit,200} +{ccsd(t);maxit,200} diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/53/output.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/53/output.dat similarity index 100% rename from Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/53/output.dat rename to examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/53/output.dat diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/79/input.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/54/input.dat similarity index 100% rename from Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/79/input.dat rename to examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/54/input.dat diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/54/output.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/54/output.dat similarity index 100% rename from Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/54/output.dat rename to examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/54/output.dat diff --git a/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/55/input.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/55/input.dat new file mode 100644 index 00000000..f225c537 --- /dev/null +++ b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/55/input.dat @@ -0,0 +1,20 @@ +*** Optimization of min3 +memory,1000,m +gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 +geomtyp=xyz + + bohr + geometry = { + 6 + arbitrary comment + C -1.3744876448 -0.0243732589 0.0027231315 + O 1.2994583357 0.1185017591 -0.0008963647 + H -2.0773654123 1.9103361426 -0.0010108460 + H -2.1073431168 -0.9789863782 1.6829289207 + H -2.1071423685 -0.9784110240 -1.6839413320 + H 1.9431560467 -1.5771993605 0.0001880806 +} + +basis=cc-pvdz +{rhf;maxit,200} +{ccsd(t);maxit,200} diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/55/output.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/55/output.dat similarity index 100% rename from Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/55/output.dat rename to examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/55/output.dat diff --git a/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/56/input.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/56/input.dat new file mode 100644 index 00000000..e204e837 --- /dev/null +++ b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/56/input.dat @@ -0,0 +1,20 @@ +*** Optimization of min3 +memory,1000,m +gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 +geomtyp=xyz + + bohr + geometry = { + 6 + arbitrary comment + C -1.3750698258 -0.0242730642 -0.0011711490 + O 1.3060113666 0.1207017644 0.0011153701 + H -2.0778692778 1.9096069827 0.0052846435 + H -2.1085366669 -0.9745635694 1.6795139923 + H -2.1094312282 -0.9841135888 -1.6843552413 + H 1.9411714721 -1.5774906447 -0.0003960256 +} + +basis=cc-pvdz +{rhf;maxit,200} +{ccsd(t);maxit,200} diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/56/output.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/56/output.dat similarity index 56% rename from Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/56/output.dat rename to examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/56/output.dat index a94719f4..203572a7 100644 --- a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/56/output.dat +++ b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/56/output.dat @@ -1,8 +1,8 @@ - Primary working directories : /tmp/795519.56.gen6.q - Secondary working directories : /tmp/795519.56.gen6.q + Primary working directories : /tmp/601555.56.gen4.q + Secondary working directories : /tmp/601555.56.gen4.q Wavefunction directory : /home/vulcan/mel64643/wfu/ - Main file repository : /tmp/795519.56.gen6.q/ + Main file repository : /tmp/601555.56.gen4.q/ ARCHNAME : Linux/x86_64 FC : /opt/intel/compilers_and_libraries_2016.1.150/linux/bin/intel64/ifort @@ -11,7 +11,7 @@ id : ccgc Nodes nprocs - n079 1 + n059 1 ga_uses_ma=false, calling ma_init with nominal heap. GA-space will be limited to 8.0 MW (determined by -G option) @@ -27,12 +27,12 @@ geometry = { 6 arbitrary comment - C -1.3750691418 -0.0242758404 -0.0042732550 - O 1.3060083487 0.1206990933 0.0006905811 - H -2.0778764766 1.9096116917 -0.0035903825 - H -2.1092415094 -0.9832742797 1.6855222166 - H -2.1087148107 -0.9753993296 -1.6783597901 - H 1.9411694298 -1.5774934554 0.0000022199 + C -1.3750698258 -0.0242730642 -0.0011711490 + O 1.3060113666 0.1207017644 0.0011153701 + H -2.0778692778 1.9096069827 0.0052846435 + H -2.1085366669 -0.9745635694 1.6795139923 + H -2.1094312282 -0.9841135888 -1.6843552413 + H 1.9411714721 -1.5774906447 -0.0003960256 } basis=cc-pvdz @@ -41,7 +41,7 @@ Variables initialized (661), CPU time= 0.01 sec Commands initialized (458), CPU time= 0.00 sec, 486 directives. - Default parameters read. Elapsed time= 0.04 sec + Default parameters read. Elapsed time= 0.05 sec Checking input... Passed @@ -56,7 +56,7 @@ ********************************************************************************************************************************** LABEL * Optimization of min3 - Linux-4.4.3/n079(x86_64) 64 bit mpp version DATE: 24-Oct-22 TIME: 15:41:50 + Linux-4.4.3/n059(x86_64) 64 bit mpp version DATE: 06-Nov-21 TIME: 15:39:16 ********************************************************************************************************************************** SHA1: 9e8077add272b0f3cad6f7df79ec5211205f459d @@ -111,23 +111,23 @@ NR ATOM CHARGE X Y Z - 1 C 6.00 -1.375069142 -0.024275840 -0.004273255 - 2 O 8.00 1.306008349 0.120699093 0.000690581 - 3 H 1.00 -2.077876477 1.909611692 -0.003590383 - 4 H 1.00 -2.109241509 -0.983274280 1.685522217 - 5 H 1.00 -2.108714811 -0.975399330 -1.678359790 - 6 H 1.00 1.941169430 -1.577493455 0.000002220 + 1 C 6.00 -1.375069826 -0.024273064 -0.001171149 + 2 O 8.00 1.306011367 0.120701764 0.001115370 + 3 H 1.00 -2.077869278 1.909606983 0.005284644 + 4 H 1.00 -2.108536667 -0.974563569 1.679513992 + 5 H 1.00 -2.109431228 -0.984113589 -1.684355241 + 6 H 1.00 1.941171472 -1.577490645 -0.000396026 Bond lengths in Bohr (Angstrom) - 1-2 2.684998861 1-3 2.057634468 1-4 2.077040156 1-5 2.060445968 2-6 1.813087975 - ( 1.420840203) ( 1.088853265) ( 1.099122312) ( 1.090341047) ( 0.959444834) + 1-2 2.684998937 1-3 2.057634754 1-4 2.065363938 1-5 2.072121905 2-6 1.813088002 + ( 1.420840243) ( 1.088853417) ( 1.092943524) ( 1.096519687) ( 0.959444848) Bond angles - 1-2-6 107.41165744 2-1-3 106.87676814 2-1-4 112.10964099 2-1-5 112.45564028 + 1-2-6 107.41165537 2-1-3 106.87645510 2-1-4 112.25684919 2-1-5 112.30806427 - 3-1-4 108.23677802 3-1-5 108.21007832 4-1-5 108.78497998 + 3-1-4 107.97403316 3-1-5 108.47295897 4-1-5 108.78514384 NUCLEAR CHARGE: 18 NUMBER OF PRIMITIVE AOS: 82 @@ -137,12 +137,12 @@ NUMBER OF VALENCE ORBITALS: 12 ( 12A ) - NUCLEAR REPULSION ENERGY 40.30789767 + NUCLEAR REPULSION ENERGY 40.30781931 Eigenvalues of metric - 1 0.966E-02 0.176E-01 0.367E-01 0.375E-01 0.381E-01 0.472E-01 0.481E-01 0.517E-01 + 1 0.966E-02 0.176E-01 0.368E-01 0.374E-01 0.381E-01 0.474E-01 0.478E-01 0.517E-01 Contracted 2-electron integrals neglected if value below 1.0D-16 @@ -168,15 +168,15 @@ ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES - 1 19 8.43 500 610 700 900 950 970 1000 129 960 1100 + 1 19 8.42 500 610 700 900 950 970 1000 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER PROGRAMS * TOTAL INT - CPU TIMES * 0.18 0.14 - REAL TIME * 0.37 SEC - DISK USED * 24.26 MB + CPU TIMES * 0.22 0.18 + REAL TIME * 0.43 SEC + DISK USED * 24.25 MB GA USED * 0.00 MB (max) 0.00 MB (current) ********************************************************************************************************************************** @@ -197,38 +197,40 @@ Molecular orbital dump at record 2100.2 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS - 1 0.000D+00 0.000D+00 -115.01421027 164.388176 -0.49495 -0.90068 -0.00086 0 - 2 0.000D+00 0.110D-01 -115.04256848 162.169880 -0.31636 -0.53561 -0.00320 1 - 3 0.205D-01 0.530D-02 -115.04859957 163.194454 -0.40007 -0.61076 -0.00395 2 - 4 0.639D-02 0.112D-02 -115.04906317 163.038340 -0.38993 -0.59965 -0.00440 3 - 5 0.204D-02 0.202D-03 -115.04908417 163.044749 -0.39276 -0.59536 -0.00458 4 - 6 0.433D-03 0.354D-04 -115.04908497 163.044903 -0.39306 -0.59515 -0.00462 5 - 7 0.930D-04 0.736D-05 -115.04908500 163.043713 -0.39320 -0.59499 -0.00463 6 - 8 0.150D-04 0.237D-05 -115.04908500 163.044095 -0.39323 -0.59496 -0.00463 7 - 9 0.504D-05 0.490D-06 -115.04908500 163.044054 -0.39324 -0.59496 -0.00463 6 - 10 0.141D-05 0.872D-07 -115.04908500 163.044053 -0.39325 -0.59496 -0.00463 6 - 11 0.234D-06 0.326D-07 -115.04908500 163.044059 -0.39325 -0.59496 -0.00463 6 - 12 0.590D-07 0.136D-07 -115.04908500 163.044057 -0.39325 -0.59496 -0.00463 7 - 13 0.253D-07 0.305D-08 -115.04908500 163.044057 -0.39325 -0.59496 -0.00463 7 - 14 0.758D-08 0.662D-09 -115.04908500 163.044057 -0.39325 -0.59496 -0.00463 7 - 15 0.168D-08 0.156D-09 -115.04908500 163.044057 -0.39325 -0.59496 -0.00463 7 - 16 0.348D-09 0.480D-10 -115.04908500 163.044057 -0.39325 -0.59496 -0.00463 7 - 17 0.930D-10 0.164D-10 -115.04908500 163.044057 -0.39325 -0.59496 -0.00463 0 + 1 0.000D+00 0.000D+00 -115.01422923 164.388095 -0.49497 -0.90069 -0.00092 0 + 2 0.000D+00 0.110D-01 -115.04258693 162.169838 -0.31638 -0.53562 0.00058 1 + 3 0.205D-01 0.530D-02 -115.04861814 163.194409 -0.40009 -0.61078 0.00050 2 + 4 0.639D-02 0.112D-02 -115.04908170 163.038300 -0.38995 -0.59967 0.00065 3 + 5 0.204D-02 0.202D-03 -115.04910270 163.044712 -0.39278 -0.59538 0.00070 4 + 6 0.433D-03 0.354D-04 -115.04910349 163.044865 -0.39309 -0.59517 0.00071 5 + 7 0.930D-04 0.736D-05 -115.04910353 163.043677 -0.39322 -0.59501 0.00071 6 + 8 0.150D-04 0.237D-05 -115.04910353 163.044058 -0.39326 -0.59498 0.00071 7 + 9 0.504D-05 0.490D-06 -115.04910353 163.044017 -0.39327 -0.59498 0.00071 6 + 10 0.141D-05 0.871D-07 -115.04910353 163.044016 -0.39327 -0.59498 0.00071 6 + 11 0.234D-06 0.325D-07 -115.04910353 163.044022 -0.39327 -0.59498 0.00071 6 + 12 0.589D-07 0.135D-07 -115.04910353 163.044020 -0.39327 -0.59498 0.00071 7 + 13 0.252D-07 0.303D-08 -115.04910353 163.044020 -0.39327 -0.59498 0.00071 7 + 14 0.753D-08 0.648D-09 -115.04910353 163.044020 -0.39327 -0.59498 0.00071 7 + 15 0.166D-08 0.150D-09 -115.04910353 163.044020 -0.39327 -0.59498 0.00071 7 + 16 0.334D-09 0.451D-10 -115.04910353 163.044020 -0.39327 -0.59498 0.00071 7 + 17 0.872D-10 0.163D-10 -115.04910353 163.044020 -0.39327 -0.59498 0.00071 7 + 18 0.418D-10 0.305D-11 -115.04910353 163.044020 -0.39327 -0.59498 0.00071 7 + 19 0.710D-11 0.672D-12 -115.04910353 163.044020 -0.39327 -0.59498 0.00071 0 Final occupancy: 9 - !RHF STATE 1.1 Energy -115.049084999233 - Nuclear energy 40.30789767 - One-electron energy -236.87901109 - Two-electron energy 81.52202842 - Virial quotient -1.00092471 - !RHF STATE 1.1 Dipole moment -0.39324833 -0.59496188 -0.00463305 - Dipole moment /Debye -0.99947209 -1.51214322 -0.01177526 + !RHF STATE 1.1 Energy -115.049103528554 + Nuclear energy 40.30781931 + One-electron energy -236.87893284 + Two-electron energy 81.52201000 + Virial quotient -1.00092539 + !RHF STATE 1.1 Dipole moment -0.39327286 -0.59498118 0.00071263 + Dipole moment /Debye -0.99953444 -1.51219228 0.00181121 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 - -20.549945 -11.274706 -1.349892 -0.921314 -0.682819 -0.613697 -0.584897 -0.497102 -0.443103 0.184566 + -20.549943 -11.274705 -1.349891 -0.921306 -0.682805 -0.613707 -0.584893 -0.497096 -0.443110 0.184567 11.1 0.224403 @@ -236,7 +238,7 @@ ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES - 1 19 8.43 500 610 700 900 950 970 1000 129 960 1100 + 1 19 8.42 500 610 700 900 950 970 1000 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER @@ -245,9 +247,9 @@ GEOM BASIS RHF PROGRAMS * TOTAL RHF INT - CPU TIMES * 0.25 0.07 0.14 - REAL TIME * 0.47 SEC - DISK USED * 24.26 MB + CPU TIMES * 0.31 0.09 0.18 + REAL TIME * 0.55 SEC + DISK USED * 24.25 MB GA USED * 0.00 MB (max) 0.00 MB (current) ********************************************************************************************************************************** @@ -278,69 +280,69 @@ Memory could be reduced to 0.96 Mwords without degradation in triples - Integral transformation finished. Total CPU: 0.01 sec, npass= 1 Memory used: 0.66 MW + Integral transformation finished. Total CPU: 0.02 sec, npass= 1 Memory used: 0.66 MW - Reference energy: -115.04908500 + Reference energy: -115.04910353 - MP2 singlet pair energy: -0.21864873 - MP2 triplet pair energy: -0.11983698 - MP2 correlation energy: -0.33848571 - MP2 total energy: -115.38757071 + MP2 singlet pair energy: -0.21864885 + MP2 triplet pair energy: -0.11983724 + MP2 correlation energy: -0.33848608 + MP2 total energy: -115.38758961 - SCS-MP2 correlation energy: -0.33694371 (PS= 1.200000 PT= 0.333333) - SCS-MP2 total energy: -115.38602871 + SCS-MP2 correlation energy: -0.33694401 (PS= 1.200000 PT= 0.333333) + SCS-MP2 total energy: -115.38604754 ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME - 1 1.10733733 -0.36128519 -115.41037019 -0.02279948 -0.01411782 0.91D-03 0.17D-02 1 1 0.04 - 2 1.11586522 -0.36323066 -115.41231566 -0.00194547 -0.00925147 0.20D-04 0.16D-03 2 2 0.08 - 3 1.11774811 -0.36335810 -115.41244310 -0.00012744 -0.00120484 0.95D-05 0.86D-05 3 3 0.11 - 4 1.11826382 -0.36335675 -115.41244175 0.00000135 -0.00025513 0.34D-06 0.68D-06 4 4 0.14 - 5 1.11836213 -0.36335716 -115.41244216 -0.00000041 -0.00003610 0.10D-06 0.49D-07 5 5 0.18 - 6 1.11838124 -0.36335580 -115.41244080 0.00000136 -0.00000437 0.16D-07 0.41D-08 6 6 0.21 - 7 1.11838601 -0.36335538 -115.41244038 0.00000042 -0.00000035 0.20D-08 0.72D-09 6 1 0.24 - 8 1.11838728 -0.36335548 -115.41244048 -0.00000010 0.00000075 0.26D-09 0.72D-10 6 3 0.27 - 9 1.11838835 -0.36335536 -115.41244036 0.00000012 -0.00000038 0.13D-10 0.10D-10 6 2 0.30 - 10 1.11838828 -0.36335536 -115.41244036 -0.00000000 0.00000007 0.11D-11 0.88D-12 6 5 0.33 - 11 1.11838831 -0.36335536 -115.41244036 0.00000000 -0.00000000 0.19D-12 0.51D-13 6 4 0.36 - 12 1.11838829 -0.36335536 -115.41244036 -0.00000000 0.00000001 0.19D-13 0.10D-13 6 1 0.39 - 13 1.11838829 -0.36335536 -115.41244036 -0.00000000 -0.00000000 0.25D-14 0.96D-15 6 6 0.42 - 14 1.11838830 -0.36335536 -115.41244036 0.00000000 -0.00000000 0.25D-15 0.13D-15 6 3 0.45 - 15 1.11838830 -0.36335536 -115.41244036 -0.00000000 -0.00000000 0.34D-16 0.18D-16 6 2 0.49 - 16 1.11838830 -0.36335536 -115.41244036 -0.00000000 -0.00000000 0.81D-17 0.20D-17 6 5 0.52 - 17 1.11838830 -0.36335536 -115.41244036 -0.00000000 -0.00000000 0.11D-17 0.33D-18 6 4 0.55 - 18 1.11838830 -0.36335536 -115.41244036 0.00000000 -0.00000000 0.20D-18 0.69D-19 6 1 0.58 - 19 1.11838830 -0.36335536 -115.41244036 -0.00000000 -0.00000000 0.35D-19 0.78D-20 6 6 0.62 - 20 1.11838830 -0.36335536 -115.41244036 0.00000000 0.00000000 0.60D-20 0.16D-20 6 3 0.65 - - Norm of t1 vector: 0.04167295 S-energy: -0.00000000 T1 diagnostic: 0.00787545 - D1 diagnostic: 0.01751969 - - - Total CPU time for triples: 0.17 sec + 1 1.10733690 -0.36128541 -115.41038894 -0.02279933 -0.01411778 0.91D-03 0.17D-02 1 1 0.06 + 2 1.11586447 -0.36323081 -115.41233433 -0.00194539 -0.00925135 0.20D-04 0.16D-03 2 2 0.10 + 3 1.11774719 -0.36335823 -115.41246176 -0.00012742 -0.00120478 0.95D-05 0.86D-05 3 3 0.14 + 4 1.11826281 -0.36335688 -115.41246041 0.00000135 -0.00025510 0.34D-06 0.68D-06 4 4 0.17 + 5 1.11836111 -0.36335729 -115.41246081 -0.00000041 -0.00003610 0.10D-06 0.49D-07 5 5 0.21 + 6 1.11838022 -0.36335593 -115.41245946 0.00000136 -0.00000437 0.16D-07 0.41D-08 6 6 0.25 + 7 1.11838499 -0.36335551 -115.41245904 0.00000042 -0.00000035 0.20D-08 0.72D-09 6 1 0.29 + 8 1.11838626 -0.36335561 -115.41245914 -0.00000010 0.00000075 0.26D-09 0.72D-10 6 3 0.33 + 9 1.11838732 -0.36335549 -115.41245901 0.00000012 -0.00000038 0.13D-10 0.10D-10 6 2 0.36 + 10 1.11838725 -0.36335549 -115.41245902 -0.00000000 0.00000007 0.11D-11 0.88D-12 6 5 0.40 + 11 1.11838728 -0.36335549 -115.41245901 0.00000000 -0.00000000 0.19D-12 0.51D-13 6 4 0.44 + 12 1.11838727 -0.36335549 -115.41245902 -0.00000000 0.00000001 0.19D-13 0.10D-13 6 1 0.48 + 13 1.11838727 -0.36335549 -115.41245902 -0.00000000 -0.00000000 0.24D-14 0.95D-15 6 6 0.52 + 14 1.11838727 -0.36335549 -115.41245902 0.00000000 -0.00000000 0.24D-15 0.13D-15 6 3 0.56 + 15 1.11838727 -0.36335549 -115.41245902 -0.00000000 -0.00000000 0.30D-16 0.17D-16 6 2 0.60 + 16 1.11838727 -0.36335549 -115.41245902 -0.00000000 -0.00000000 0.69D-17 0.18D-17 6 5 0.63 + 17 1.11838727 -0.36335549 -115.41245902 -0.00000000 -0.00000000 0.86D-18 0.29D-18 6 4 0.67 + 18 1.11838727 -0.36335549 -115.41245902 0.00000000 -0.00000000 0.15D-18 0.57D-19 6 1 0.71 + 19 1.11838727 -0.36335549 -115.41245902 -0.00000000 -0.00000000 0.26D-19 0.64D-20 6 6 0.74 + 20 1.11838727 -0.36335549 -115.41245902 0.00000000 0.00000000 0.48D-20 0.12D-20 6 3 0.78 + + Norm of t1 vector: 0.04167112 S-energy: -0.00000000 T1 diagnostic: 0.00787510 + D1 diagnostic: 0.01751970 + + + Total CPU time for triples: 0.21 sec RESULTS ======= - Reference energy -115.049084999233 - CCSD singlet pair energy -0.254604640226 - CCSD triplet pair energy -0.108750719762 - CCSD correlation energy -0.363355359990 + Reference energy -115.049103528554 + CCSD singlet pair energy -0.254604550203 + CCSD triplet pair energy -0.108750938327 + CCSD correlation energy -0.363355488531 - Triples (T) contribution -0.007738714925 - Total correlation energy -0.371094074915 + Triples (T) contribution -0.007738668120 + Total correlation energy -0.371094156650 - CCSD total energy -115.412440359223 - CCSD[T] energy -115.420469167934 - CCSD-T energy -115.420029056293 - !CCSD(T) total energy -115.420179074148 + CCSD total energy -115.412459017084 + CCSD[T] energy -115.420487768536 + CCSD-T energy -115.420047670451 + !CCSD(T) total energy -115.420197685204 Timing summary (sec): STEP CPU(USER) SYS CPU(TOT) WALL Transformation 0.02 0.00 0.02 0.02 - CCSD iterations 0.63 0.05 0.68 0.70 - Triples 0.17 0.01 0.18 0.17 + CCSD iterations 0.76 0.05 0.81 0.85 + Triples 0.21 0.01 0.22 0.21 Program statistics: @@ -353,7 +355,7 @@ ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES - 1 20 10.96 500 610 700 900 950 970 1000 129 960 1100 + 1 20 10.95 500 610 700 900 950 970 1000 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 1380 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP @@ -362,13 +364,13 @@ GEOM BASIS RHF PROGRAMS * TOTAL CCSD(T) RHF INT - CPU TIMES * 1.07 0.82 0.07 0.14 - REAL TIME * 1.38 SEC - DISK USED * 25.69 MB + CPU TIMES * 1.31 1.00 0.09 0.18 + REAL TIME * 1.66 SEC + DISK USED * 25.68 MB GA USED * 0.00 MB (max) 0.00 MB (current) ********************************************************************************************************************************** CCSD(T) RHF-SCF - -115.42017907 -115.04908500 + -115.42019769 -115.04910353 ********************************************************************************************************************************** Variable memory released diff --git a/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/57/input.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/57/input.dat new file mode 100644 index 00000000..ec36c2f2 --- /dev/null +++ b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/57/input.dat @@ -0,0 +1,20 @@ +*** Optimization of min3 +memory,1000,m +gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 +geomtyp=xyz + + bohr + geometry = { + 6 + arbitrary comment + C -1.3750830191 -0.0242770046 0.0011718637 + O 1.3060128563 0.1207030035 -0.0011147750 + H -2.0778651040 1.9096077383 -0.0054444775 + H -2.1094344523 -0.9839813364 1.6844291546 + H -2.1085258035 -0.9746937807 -1.6794435713 + H 1.9411713626 -1.5774907401 0.0003933955 +} + +basis=cc-pvdz +{rhf;maxit,200} +{ccsd(t);maxit,200} diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/122/output.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/57/output.dat similarity index 56% rename from Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/122/output.dat rename to examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/57/output.dat index 01f8f17f..b88a6327 100644 --- a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/122/output.dat +++ b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/57/output.dat @@ -1,8 +1,8 @@ - Primary working directories : /tmp/795519.122.gen6.q - Secondary working directories : /tmp/795519.122.gen6.q + Primary working directories : /tmp/601555.57.gen4.q + Secondary working directories : /tmp/601555.57.gen4.q Wavefunction directory : /home/vulcan/mel64643/wfu/ - Main file repository : /tmp/795519.122.gen6.q/ + Main file repository : /tmp/601555.57.gen4.q/ ARCHNAME : Linux/x86_64 FC : /opt/intel/compilers_and_libraries_2016.1.150/linux/bin/intel64/ifort @@ -11,7 +11,7 @@ id : ccgc Nodes nprocs - n079 1 + n033 1 ga_uses_ma=false, calling ma_init with nominal heap. GA-space will be limited to 8.0 MW (determined by -G option) @@ -27,19 +27,19 @@ geometry = { 6 arbitrary comment - C -1.3750686875 -0.0242795346 -0.0007269683 - O 1.3060203479 0.1207025918 -0.0017585741 - H -2.0778695441 1.9096078590 -0.0035917828 - H -2.1160121198 -0.9823248936 1.6870564959 - H -2.1019744053 -0.9763489322 -1.6768014613 - H 1.9411802488 -1.5774892104 -0.0041861194 + C -1.3750830191 -0.0242770046 0.0011718637 + O 1.3060128563 0.1207030035 -0.0011147750 + H -2.0778651040 1.9096077383 -0.0054444775 + H -2.1094344523 -0.9839813364 1.6844291546 + H -2.1085258035 -0.9746937807 -1.6794435713 + H 1.9411713626 -1.5774907401 0.0003933955 } basis=cc-pvdz {rhf;maxit,200} {ccsd(t);maxit,200} - Variables initialized (661), CPU time= 0.01 sec + Variables initialized (661), CPU time= 0.00 sec Commands initialized (458), CPU time= 0.00 sec, 486 directives. Default parameters read. Elapsed time= 0.05 sec @@ -56,7 +56,7 @@ ********************************************************************************************************************************** LABEL * Optimization of min3 - Linux-4.4.3/n079(x86_64) 64 bit mpp version DATE: 24-Oct-22 TIME: 15:43:35 + Linux-4.4.3/n033(x86_64) 64 bit mpp version DATE: 06-Nov-21 TIME: 15:39:16 ********************************************************************************************************************************** SHA1: 9e8077add272b0f3cad6f7df79ec5211205f459d @@ -111,23 +111,23 @@ NR ATOM CHARGE X Y Z - 1 C 6.00 -1.375068687 -0.024279535 -0.000726968 - 2 O 8.00 1.306020348 0.120702592 -0.001758574 - 3 H 1.00 -2.077869544 1.909607859 -0.003591783 - 4 H 1.00 -2.116012120 -0.982324894 1.687056496 - 5 H 1.00 -2.101974405 -0.976348932 -1.676801461 - 6 H 1.00 1.941180249 -1.577489210 -0.004186119 + 1 C 6.00 -1.375083019 -0.024277005 0.001171864 + 2 O 8.00 1.306012856 0.120703004 -0.001114775 + 3 H 1.00 -2.077865104 1.909607738 -0.005444478 + 4 H 1.00 -2.109434452 -0.983981336 1.684429155 + 5 H 1.00 -2.108525804 -0.974693781 -1.679443571 + 6 H 1.00 1.941171363 -1.577490740 0.000393396 Bond lengths in Bohr (Angstrom) - 1-2 2.685006387 1-3 2.057634006 1-4 2.077368793 1-5 2.060110135 2-6 1.813088357 - ( 1.420844186) ( 1.088853020) ( 1.099296220) ( 1.090163331) ( 0.959445036) + 1-2 2.685013878 1-3 2.057633746 1-4 2.072114751 1-5 2.065356775 2-6 1.813088689 + ( 1.420848150) ( 1.088852883) ( 1.096515900) ( 1.092939734) ( 0.959445212) Bond angles - 1-2-6 107.41157842 2-1-3 106.87647720 2-1-4 112.41845785 2-1-5 112.14643360 + 1-2-6 107.41149994 2-1-3 106.87585419 2-1-4 112.30767678 2-1-5 112.25645907 - 3-1-4 108.22521340 3-1-5 108.22206190 4-1-5 108.78526573 + 3-1-4 108.47348221 3-1-5 107.97423331 4-1-5 108.78582893 NUCLEAR CHARGE: 18 NUMBER OF PRIMITIVE AOS: 82 @@ -137,12 +137,12 @@ NUMBER OF VALENCE ORBITALS: 12 ( 12A ) - NUCLEAR REPULSION ENERGY 40.30786735 + NUCLEAR REPULSION ENERGY 40.30773769 Eigenvalues of metric - 1 0.966E-02 0.176E-01 0.367E-01 0.375E-01 0.381E-01 0.471E-01 0.481E-01 0.517E-01 + 1 0.966E-02 0.176E-01 0.368E-01 0.374E-01 0.381E-01 0.474E-01 0.478E-01 0.517E-01 Contracted 2-electron integrals neglected if value below 1.0D-16 @@ -168,15 +168,15 @@ ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES - 1 19 8.40 500 610 700 900 950 970 1000 129 960 1100 + 1 19 8.42 500 610 700 900 950 970 1000 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER PROGRAMS * TOTAL INT - CPU TIMES * 0.19 0.15 - REAL TIME * 0.37 SEC - DISK USED * 24.24 MB + CPU TIMES * 0.32 0.27 + REAL TIME * 0.51 SEC + DISK USED * 24.25 MB GA USED * 0.00 MB (max) 0.00 MB (current) ********************************************************************************************************************************** @@ -197,46 +197,47 @@ Molecular orbital dump at record 2100.2 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS - 1 0.000D+00 0.000D+00 -115.01420835 164.388146 -0.49497 -0.90068 0.00042 0 - 2 0.000D+00 0.110D-01 -115.04256648 162.169820 -0.31637 -0.53561 -0.00299 1 - 3 0.205D-01 0.530D-02 -115.04859759 163.194407 -0.40008 -0.61077 -0.00326 2 - 4 0.639D-02 0.112D-02 -115.04906120 163.038291 -0.38994 -0.59965 -0.00372 3 - 5 0.204D-02 0.202D-03 -115.04908220 163.044699 -0.39277 -0.59537 -0.00387 4 - 6 0.433D-03 0.354D-04 -115.04908299 163.044853 -0.39307 -0.59516 -0.00391 5 - 7 0.930D-04 0.736D-05 -115.04908302 163.043663 -0.39321 -0.59499 -0.00392 6 - 8 0.150D-04 0.237D-05 -115.04908303 163.044045 -0.39325 -0.59497 -0.00392 7 - 9 0.504D-05 0.490D-06 -115.04908303 163.044004 -0.39326 -0.59497 -0.00392 6 - 10 0.141D-05 0.873D-07 -115.04908303 163.044003 -0.39326 -0.59497 -0.00392 6 - 11 0.234D-06 0.326D-07 -115.04908303 163.044009 -0.39326 -0.59497 -0.00392 6 - 12 0.590D-07 0.136D-07 -115.04908303 163.044007 -0.39326 -0.59497 -0.00392 7 - 13 0.253D-07 0.305D-08 -115.04908303 163.044007 -0.39326 -0.59497 -0.00392 7 - 14 0.757D-08 0.658D-09 -115.04908303 163.044007 -0.39326 -0.59497 -0.00392 7 - 15 0.167D-08 0.154D-09 -115.04908303 163.044007 -0.39326 -0.59497 -0.00392 7 - 16 0.344D-09 0.470D-10 -115.04908303 163.044007 -0.39326 -0.59497 -0.00392 7 - 17 0.909D-10 0.158D-10 -115.04908303 163.044007 -0.39326 -0.59497 -0.00392 0 + 1 0.000D+00 0.000D+00 -115.01422887 164.387956 -0.49498 -0.90069 0.00091 0 + 2 0.000D+00 0.110D-01 -115.04258661 162.169696 -0.31639 -0.53562 -0.00059 1 + 3 0.205D-01 0.530D-02 -115.04861792 163.194269 -0.40010 -0.61078 -0.00051 2 + 4 0.639D-02 0.112D-02 -115.04908148 163.038162 -0.38997 -0.59967 -0.00066 3 + 5 0.204D-02 0.202D-03 -115.04910247 163.044574 -0.39279 -0.59538 -0.00070 4 + 6 0.433D-03 0.354D-04 -115.04910327 163.044727 -0.39310 -0.59518 -0.00072 5 + 7 0.930D-04 0.736D-05 -115.04910330 163.043538 -0.39324 -0.59501 -0.00072 6 + 8 0.150D-04 0.237D-05 -115.04910330 163.043920 -0.39327 -0.59498 -0.00072 7 + 9 0.504D-05 0.490D-06 -115.04910330 163.043879 -0.39328 -0.59498 -0.00072 6 + 10 0.141D-05 0.871D-07 -115.04910330 163.043878 -0.39329 -0.59498 -0.00072 6 + 11 0.234D-06 0.325D-07 -115.04910330 163.043883 -0.39329 -0.59498 -0.00072 6 + 12 0.589D-07 0.135D-07 -115.04910330 163.043881 -0.39329 -0.59498 -0.00072 7 + 13 0.252D-07 0.303D-08 -115.04910330 163.043881 -0.39329 -0.59498 -0.00072 7 + 14 0.753D-08 0.648D-09 -115.04910330 163.043881 -0.39329 -0.59498 -0.00072 7 + 15 0.166D-08 0.150D-09 -115.04910330 163.043881 -0.39329 -0.59498 -0.00072 7 + 16 0.334D-09 0.451D-10 -115.04910330 163.043881 -0.39329 -0.59498 -0.00072 7 + 17 0.872D-10 0.163D-10 -115.04910330 163.043881 -0.39329 -0.59498 -0.00072 7 + 18 0.418D-10 0.279D-11 -115.04910330 163.043881 -0.39329 -0.59498 -0.00072 0 Final occupancy: 9 - !RHF STATE 1.1 Energy -115.049083027020 - Nuclear energy 40.30786735 - One-electron energy -236.87895391 - Two-electron energy 81.52200353 - Virial quotient -1.00092465 - !RHF STATE 1.1 Dipole moment -0.39326134 -0.59496775 -0.00392037 - Dipole moment /Debye -0.99950517 -1.51215813 -0.00996394 + !RHF STATE 1.1 Energy -115.049103303124 + Nuclear energy 40.30773769 + One-electron energy -236.87878170 + Two-electron energy 81.52194070 + Virial quotient -1.00092541 + !RHF STATE 1.1 Dipole moment -0.39328698 -0.59498358 -0.00071815 + Dipole moment /Debye -0.99957033 -1.51219837 -0.00182524 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 - -20.549945 -11.274705 -1.349892 -0.921314 -0.682814 -0.613699 -0.584896 -0.497100 -0.443108 0.184567 + -20.549943 -11.274705 -1.349888 -0.921307 -0.682803 -0.613708 -0.584890 -0.497097 -0.443111 0.184567 11.1 - 0.224400 + 0.224404 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES - 1 19 8.40 500 610 700 900 950 970 1000 129 960 1100 + 1 19 8.42 500 610 700 900 950 970 1000 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER @@ -245,9 +246,9 @@ GEOM BASIS RHF PROGRAMS * TOTAL RHF INT - CPU TIMES * 0.26 0.07 0.15 - REAL TIME * 0.47 SEC - DISK USED * 24.24 MB + CPU TIMES * 0.42 0.10 0.27 + REAL TIME * 0.65 SEC + DISK USED * 24.25 MB GA USED * 0.00 MB (max) 0.00 MB (current) ********************************************************************************************************************************** @@ -278,69 +279,69 @@ Memory could be reduced to 0.96 Mwords without degradation in triples - Integral transformation finished. Total CPU: 0.01 sec, npass= 1 Memory used: 0.66 MW + Integral transformation finished. Total CPU: 0.03 sec, npass= 1 Memory used: 0.66 MW - Reference energy: -115.04908303 + Reference energy: -115.04910330 - MP2 singlet pair energy: -0.21864877 - MP2 triplet pair energy: -0.11983704 - MP2 correlation energy: -0.33848580 - MP2 total energy: -115.38756883 + MP2 singlet pair energy: -0.21864892 + MP2 triplet pair energy: -0.11983722 + MP2 correlation energy: -0.33848614 + MP2 total energy: -115.38758945 - SCS-MP2 correlation energy: -0.33694379 (PS= 1.200000 PT= 0.333333) - SCS-MP2 total energy: -115.38602681 + SCS-MP2 correlation energy: -0.33694409 (PS= 1.200000 PT= 0.333333) + SCS-MP2 total energy: -115.38604739 ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME - 1 1.10733739 -0.36128520 -115.41036823 -0.02279940 -0.01411769 0.91D-03 0.17D-02 1 1 0.04 - 2 1.11586531 -0.36323067 -115.41231370 -0.00194547 -0.00925149 0.20D-04 0.16D-03 2 2 0.08 - 3 1.11774824 -0.36335811 -115.41244114 -0.00012744 -0.00120486 0.95D-05 0.86D-05 3 3 0.11 - 4 1.11826397 -0.36335676 -115.41243979 0.00000135 -0.00025514 0.34D-06 0.68D-06 4 4 0.14 - 5 1.11836229 -0.36335717 -115.41244020 -0.00000041 -0.00003611 0.10D-06 0.49D-07 5 5 0.18 - 6 1.11838141 -0.36335581 -115.41243884 0.00000136 -0.00000437 0.16D-07 0.41D-08 6 6 0.21 - 7 1.11838618 -0.36335539 -115.41243842 0.00000042 -0.00000035 0.20D-08 0.72D-09 6 1 0.24 - 8 1.11838745 -0.36335549 -115.41243852 -0.00000010 0.00000075 0.26D-09 0.72D-10 6 3 0.28 - 9 1.11838851 -0.36335537 -115.41243839 0.00000012 -0.00000038 0.13D-10 0.10D-10 6 2 0.31 - 10 1.11838844 -0.36335537 -115.41243840 -0.00000000 0.00000007 0.11D-11 0.88D-12 6 5 0.34 - 11 1.11838847 -0.36335537 -115.41243839 0.00000000 -0.00000000 0.19D-12 0.51D-13 6 4 0.37 - 12 1.11838846 -0.36335537 -115.41243840 -0.00000000 0.00000001 0.19D-13 0.10D-13 6 1 0.40 - 13 1.11838846 -0.36335537 -115.41243840 -0.00000000 -0.00000000 0.24D-14 0.95D-15 6 6 0.43 - 14 1.11838846 -0.36335537 -115.41243840 0.00000000 -0.00000000 0.24D-15 0.13D-15 6 3 0.47 - 15 1.11838846 -0.36335537 -115.41243840 -0.00000000 -0.00000000 0.30D-16 0.17D-16 6 2 0.50 - 16 1.11838846 -0.36335537 -115.41243840 -0.00000000 -0.00000000 0.68D-17 0.18D-17 6 5 0.53 - 17 1.11838846 -0.36335537 -115.41243840 -0.00000000 -0.00000000 0.84D-18 0.29D-18 6 4 0.56 - 18 1.11838846 -0.36335537 -115.41243840 0.00000000 -0.00000000 0.15D-18 0.56D-19 6 1 0.59 - 19 1.11838846 -0.36335537 -115.41243840 -0.00000000 -0.00000000 0.25D-19 0.62D-20 6 6 0.63 - 20 1.11838846 -0.36335537 -115.41243840 0.00000000 0.00000000 0.46D-20 0.12D-20 6 3 0.66 - - Norm of t1 vector: 0.04167403 S-energy: -0.00000000 T1 diagnostic: 0.00787565 - D1 diagnostic: 0.01751999 - - - Total CPU time for triples: 0.17 sec + 1 1.10733696 -0.36128545 -115.41038875 -0.02279931 -0.01411774 0.91D-03 0.17D-02 1 1 0.07 + 2 1.11586454 -0.36323085 -115.41233415 -0.00194540 -0.00925137 0.20D-04 0.16D-03 2 2 0.12 + 3 1.11774727 -0.36335827 -115.41246158 -0.00012742 -0.00120479 0.95D-05 0.86D-05 3 3 0.17 + 4 1.11826290 -0.36335692 -115.41246023 0.00000135 -0.00025510 0.34D-06 0.68D-06 4 4 0.22 + 5 1.11836120 -0.36335733 -115.41246063 -0.00000041 -0.00003610 0.10D-06 0.49D-07 5 5 0.27 + 6 1.11838031 -0.36335597 -115.41245927 0.00000136 -0.00000437 0.16D-07 0.41D-08 6 6 0.32 + 7 1.11838507 -0.36335555 -115.41245885 0.00000042 -0.00000035 0.20D-08 0.72D-09 6 1 0.37 + 8 1.11838635 -0.36335565 -115.41245896 -0.00000010 0.00000075 0.26D-09 0.72D-10 6 3 0.42 + 9 1.11838741 -0.36335553 -115.41245883 0.00000012 -0.00000038 0.13D-10 0.10D-10 6 2 0.47 + 10 1.11838734 -0.36335553 -115.41245884 -0.00000000 0.00000007 0.11D-11 0.88D-12 6 5 0.52 + 11 1.11838737 -0.36335553 -115.41245883 0.00000000 -0.00000000 0.19D-12 0.51D-13 6 4 0.57 + 12 1.11838735 -0.36335553 -115.41245884 -0.00000000 0.00000001 0.19D-13 0.10D-13 6 1 0.62 + 13 1.11838736 -0.36335553 -115.41245884 -0.00000000 -0.00000000 0.24D-14 0.95D-15 6 6 0.67 + 14 1.11838736 -0.36335553 -115.41245883 0.00000000 -0.00000000 0.24D-15 0.13D-15 6 3 0.72 + 15 1.11838736 -0.36335553 -115.41245883 -0.00000000 -0.00000000 0.30D-16 0.17D-16 6 2 0.77 + 16 1.11838736 -0.36335553 -115.41245883 -0.00000000 -0.00000000 0.69D-17 0.18D-17 6 5 0.82 + 17 1.11838736 -0.36335553 -115.41245883 -0.00000000 -0.00000000 0.86D-18 0.29D-18 6 4 0.87 + 18 1.11838736 -0.36335553 -115.41245883 0.00000000 -0.00000000 0.15D-18 0.56D-19 6 1 0.92 + 19 1.11838736 -0.36335553 -115.41245883 -0.00000000 -0.00000000 0.25D-19 0.63D-20 6 6 0.97 + 20 1.11838736 -0.36335553 -115.41245883 0.00000000 0.00000000 0.47D-20 0.12D-20 6 3 1.02 + + Norm of t1 vector: 0.04167129 S-energy: -0.00000000 T1 diagnostic: 0.00787513 + D1 diagnostic: 0.01752016 + + + Total CPU time for triples: 0.24 sec RESULTS ======= - Reference energy -115.049083027020 - CCSD singlet pair energy -0.254604648791 - CCSD triplet pair energy -0.108750720890 - CCSD correlation energy -0.363355369681 + Reference energy -115.049103303124 + CCSD singlet pair energy -0.254604648266 + CCSD triplet pair energy -0.108750883594 + CCSD correlation energy -0.363355531860 - Triples (T) contribution -0.007738747039 - Total correlation energy -0.371094116720 + Triples (T) contribution -0.007738681353 + Total correlation energy -0.371094213213 - CCSD total energy -115.412438396701 - CCSD[T] energy -115.420467247355 - CCSD-T energy -115.420027122892 - !CCSD(T) total energy -115.420177143740 + CCSD total energy -115.412458834985 + CCSD[T] energy -115.420487600994 + CCSD-T energy -115.420047500770 + !CCSD(T) total energy -115.420197516337 Timing summary (sec): STEP CPU(USER) SYS CPU(TOT) WALL - Transformation 0.02 0.00 0.02 0.02 - CCSD iterations 0.64 0.04 0.68 0.71 - Triples 0.17 0.00 0.17 0.17 + Transformation 0.03 0.00 0.03 0.03 + CCSD iterations 0.99 0.06 1.05 1.07 + Triples 0.24 0.01 0.25 0.25 Program statistics: @@ -353,7 +354,7 @@ ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES - 1 20 10.93 500 610 700 900 950 970 1000 129 960 1100 + 1 20 10.95 500 610 700 900 950 970 1000 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 1380 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP @@ -362,13 +363,13 @@ GEOM BASIS RHF PROGRAMS * TOTAL CCSD(T) RHF INT - CPU TIMES * 1.10 0.84 0.07 0.15 - REAL TIME * 1.39 SEC - DISK USED * 25.66 MB + CPU TIMES * 1.69 1.27 0.10 0.27 + REAL TIME * 2.03 SEC + DISK USED * 25.68 MB GA USED * 0.00 MB (max) 0.00 MB (current) ********************************************************************************************************************************** CCSD(T) RHF-SCF - -115.42017714 -115.04908303 + -115.42019752 -115.04910330 ********************************************************************************************************************************** Variable memory released diff --git a/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/58/input.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/58/input.dat new file mode 100644 index 00000000..ca334825 --- /dev/null +++ b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/58/input.dat @@ -0,0 +1,20 @@ +*** Optimization of min3 +memory,1000,m +gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 +geomtyp=xyz + + bohr + geometry = { + 6 + arbitrary comment + C -1.3748472587 -0.0257921849 -0.0027242565 + O 1.3049742966 0.1203298994 0.0008971008 + H -2.0783167234 1.9156431118 0.0008506447 + H -2.1083167413 -0.9809815907 1.6786370916 + H -2.1084964184 -0.9818189647 -1.6774756320 + H 1.9412786852 -1.5775123908 -0.0001933586 +} + +basis=cc-pvdz +{rhf;maxit,200} +{ccsd(t);maxit,200} diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/123/output.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/58/output.dat similarity index 58% rename from Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/123/output.dat rename to examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/58/output.dat index db3510ab..24af0528 100644 --- a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/123/output.dat +++ b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/58/output.dat @@ -1,8 +1,8 @@ - Primary working directories : /tmp/795519.123.gen6.q - Secondary working directories : /tmp/795519.123.gen6.q + Primary working directories : /tmp/601555.58.gen6.q + Secondary working directories : /tmp/601555.58.gen6.q Wavefunction directory : /home/vulcan/mel64643/wfu/ - Main file repository : /tmp/795519.123.gen6.q/ + Main file repository : /tmp/601555.58.gen6.q/ ARCHNAME : Linux/x86_64 FC : /opt/intel/compilers_and_libraries_2016.1.150/linux/bin/intel64/ifort @@ -11,7 +11,7 @@ id : ccgc Nodes nprocs - n077 1 + n082 1 ga_uses_ma=false, calling ma_init with nominal heap. GA-space will be limited to 8.0 MW (determined by -G option) @@ -27,21 +27,21 @@ geometry = { 6 arbitrary comment - C -1.3750686891 -0.0242794951 0.0007276750 - O 1.3060203881 0.1207026202 0.0017591717 - H -2.0778701291 1.9096084377 0.0034319612 - H -2.1019811525 -0.9762180296 1.6768732695 - H -2.1160048061 -0.9824564687 -1.6869839868 - H 1.9411802288 -1.5774891845 0.0041834993 + C -1.3748472587 -0.0257921849 -0.0027242565 + O 1.3049742966 0.1203298994 0.0008971008 + H -2.0783167234 1.9156431118 0.0008506447 + H -2.1083167413 -0.9809815907 1.6786370916 + H -2.1084964184 -0.9818189647 -1.6774756320 + H 1.9412786852 -1.5775123908 -0.0001933586 } basis=cc-pvdz {rhf;maxit,200} {ccsd(t);maxit,200} - Variables initialized (661), CPU time= 0.01 sec - Commands initialized (458), CPU time= 0.00 sec, 486 directives. - Default parameters read. Elapsed time= 0.04 sec + Variables initialized (661), CPU time= 0.00 sec + Commands initialized (458), CPU time= 0.01 sec, 486 directives. + Default parameters read. Elapsed time= 0.05 sec Checking input... Passed @@ -56,7 +56,7 @@ ********************************************************************************************************************************** LABEL * Optimization of min3 - Linux-4.4.3/n077(x86_64) 64 bit mpp version DATE: 24-Oct-22 TIME: 15:43:36 + Linux-4.4.3/n082(x86_64) 64 bit mpp version DATE: 06-Nov-21 TIME: 15:39:15 ********************************************************************************************************************************** SHA1: 9e8077add272b0f3cad6f7df79ec5211205f459d @@ -111,23 +111,23 @@ NR ATOM CHARGE X Y Z - 1 C 6.00 -1.375068689 -0.024279495 0.000727675 - 2 O 8.00 1.306020388 0.120702620 0.001759172 - 3 H 1.00 -2.077870129 1.909608438 0.003431961 - 4 H 1.00 -2.101981153 -0.976218030 1.676873269 - 5 H 1.00 -2.116004806 -0.982456469 -1.686983987 - 6 H 1.00 1.941180229 -1.577489185 0.004183499 + 1 C 6.00 -1.374847259 -0.025792185 -0.002724257 + 2 O 8.00 1.304974297 0.120329899 0.000897101 + 3 H 1.00 -2.078316723 1.915643112 0.000850645 + 4 H 1.00 -2.108316741 -0.980981591 1.678637092 + 5 H 1.00 -2.108496418 -0.981818965 -1.677475632 + 6 H 1.00 1.941278685 -1.577512391 -0.000193359 Bond lengths in Bohr (Angstrom) - 1-2 2.685006428 1-3 2.057634495 1-4 2.060109890 1-5 2.077368551 2-6 1.813088334 - ( 1.420844208) ( 1.088853279) ( 1.090163202) ( 1.099296092) ( 0.959445024) + 1-2 2.683804826 1-3 2.064958372 1-4 2.068173171 1-5 2.063254823 2-6 1.813161026 + ( 1.420208348) ( 1.092728908) ( 1.094430106) ( 1.091827428) ( 0.959483491) Bond angles - 1-2-6 107.41157689 2-1-3 106.87649126 2-1-4 112.14642754 2-1-5 112.41845170 + 1-2-6 107.42347741 2-1-3 106.79648722 2-1-4 112.22029107 2-1-5 112.41881900 - 3-1-4 108.22221817 3-1-5 108.22505055 4-1-5 108.78527111 + 3-1-4 108.17978132 3-1-5 108.41583935 4-1-5 108.64978003 NUCLEAR CHARGE: 18 NUMBER OF PRIMITIVE AOS: 82 @@ -137,12 +137,12 @@ NUMBER OF VALENCE ORBITALS: 12 ( 12A ) - NUCLEAR REPULSION ENERGY 40.30786702 + NUCLEAR REPULSION ENERGY 40.31520089 Eigenvalues of metric - 1 0.966E-02 0.176E-01 0.367E-01 0.375E-01 0.381E-01 0.471E-01 0.481E-01 0.517E-01 + 1 0.966E-02 0.176E-01 0.369E-01 0.372E-01 0.383E-01 0.473E-01 0.477E-01 0.520E-01 Contracted 2-electron integrals neglected if value below 1.0D-16 @@ -159,7 +159,7 @@ Memory used in sort: 1.25 MW SORT1 READ 832256. AND WROTE 682150. INTEGRALS IN 2 RECORDS. CPU TIME: 0.01 SEC, REAL TIME: 0.01 SEC - SORT2 READ 682150. AND WROTE 692076. INTEGRALS IN 26 RECORDS. CPU TIME: 0.02 SEC, REAL TIME: 0.02 SEC + SORT2 READ 682150. AND WROTE 692076. INTEGRALS IN 26 RECORDS. CPU TIME: 0.01 SEC, REAL TIME: 0.02 SEC FILE SIZES: FILE 1: 8.4 MBYTE, FILE 4: 8.4 MBYTE, TOTAL: 16.8 MBYTE @@ -197,44 +197,42 @@ Molecular orbital dump at record 2100.2 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS - 1 0.000D+00 0.000D+00 -115.01420835 164.388145 -0.49497 -0.90068 -0.00042 0 - 2 0.000D+00 0.110D-01 -115.04256649 162.169819 -0.31637 -0.53561 0.00299 1 - 3 0.205D-01 0.530D-02 -115.04859760 163.194407 -0.40008 -0.61077 0.00325 2 - 4 0.639D-02 0.112D-02 -115.04906120 163.038290 -0.38994 -0.59965 0.00371 3 - 5 0.204D-02 0.202D-03 -115.04908220 163.044698 -0.39277 -0.59537 0.00387 4 - 6 0.433D-03 0.354D-04 -115.04908300 163.044852 -0.39308 -0.59516 0.00391 5 - 7 0.930D-04 0.736D-05 -115.04908303 163.043663 -0.39321 -0.59499 0.00391 6 - 8 0.150D-04 0.237D-05 -115.04908303 163.044045 -0.39325 -0.59497 0.00391 7 - 9 0.504D-05 0.490D-06 -115.04908303 163.044004 -0.39326 -0.59497 0.00391 6 - 10 0.141D-05 0.873D-07 -115.04908303 163.044003 -0.39326 -0.59497 0.00391 6 - 11 0.234D-06 0.326D-07 -115.04908303 163.044008 -0.39326 -0.59497 0.00391 6 - 12 0.590D-07 0.136D-07 -115.04908303 163.044006 -0.39326 -0.59497 0.00391 7 - 13 0.253D-07 0.305D-08 -115.04908303 163.044007 -0.39326 -0.59497 0.00391 7 - 14 0.757D-08 0.658D-09 -115.04908303 163.044007 -0.39326 -0.59497 0.00391 7 - 15 0.167D-08 0.154D-09 -115.04908303 163.044007 -0.39326 -0.59497 0.00391 7 - 16 0.344D-09 0.470D-10 -115.04908303 163.044007 -0.39326 -0.59497 0.00391 7 - 17 0.909D-10 0.173D-10 -115.04908303 163.044007 -0.39326 -0.59497 0.00391 7 - 18 0.442D-10 0.345D-11 -115.04908303 163.044007 -0.39326 -0.59497 0.00391 7 - 19 0.800D-11 0.936D-12 -115.04908303 163.044007 -0.39326 -0.59497 0.00391 7 - 20 0.221D-11 0.367D-12 -115.04908303 163.044007 -0.39326 -0.59497 0.00391 0 + 1 0.000D+00 0.000D+00 -115.01424888 164.402388 -0.49312 -0.90026 -0.00088 0 + 2 0.000D+00 0.110D-01 -115.04259873 162.184176 -0.31508 -0.53688 -0.00130 1 + 3 0.205D-01 0.530D-02 -115.04862518 163.208522 -0.39866 -0.61243 -0.00171 2 + 4 0.639D-02 0.112D-02 -115.04908878 163.052373 -0.38859 -0.60157 -0.00186 3 + 5 0.204D-02 0.202D-03 -115.04910978 163.058789 -0.39143 -0.59738 -0.00193 4 + 6 0.433D-03 0.355D-04 -115.04911058 163.058931 -0.39174 -0.59720 -0.00194 5 + 7 0.930D-04 0.737D-05 -115.04911061 163.057745 -0.39188 -0.59704 -0.00195 6 + 8 0.151D-04 0.238D-05 -115.04911061 163.058128 -0.39191 -0.59701 -0.00195 7 + 9 0.506D-05 0.492D-06 -115.04911061 163.058086 -0.39193 -0.59701 -0.00195 6 + 10 0.142D-05 0.879D-07 -115.04911061 163.058085 -0.39193 -0.59701 -0.00195 6 + 11 0.236D-06 0.329D-07 -115.04911061 163.058091 -0.39193 -0.59701 -0.00195 6 + 12 0.596D-07 0.137D-07 -115.04911061 163.058089 -0.39193 -0.59701 -0.00195 7 + 13 0.255D-07 0.306D-08 -115.04911061 163.058089 -0.39193 -0.59701 -0.00195 7 + 14 0.761D-08 0.652D-09 -115.04911061 163.058089 -0.39193 -0.59701 -0.00195 7 + 15 0.166D-08 0.151D-09 -115.04911061 163.058089 -0.39193 -0.59701 -0.00195 7 + 16 0.337D-09 0.455D-10 -115.04911061 163.058089 -0.39193 -0.59701 -0.00195 7 + 17 0.878D-10 0.165D-10 -115.04911061 163.058089 -0.39193 -0.59701 -0.00195 7 + 18 0.423D-10 0.284D-11 -115.04911061 163.058089 -0.39193 -0.59701 -0.00195 0 Final occupancy: 9 - !RHF STATE 1.1 Energy -115.049083029927 - Nuclear energy 40.30786702 - One-electron energy -236.87895333 - Two-electron energy 81.52200328 - Virial quotient -1.00092465 - !RHF STATE 1.1 Dipole moment -0.39326145 -0.59496760 0.00391481 - Dipole moment /Debye -0.99950543 -1.51215775 0.00994980 + !RHF STATE 1.1 Energy -115.049110612781 + Nuclear energy 40.31520089 + One-electron energy -236.89335610 + Two-electron energy 81.52904460 + Virial quotient -1.00092225 + !RHF STATE 1.1 Dipole moment -0.39192857 -0.59701327 -0.00194800 + Dipole moment /Debye -0.99611781 -1.51735698 -0.00495101 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 - -20.549945 -11.274705 -1.349892 -0.921314 -0.682814 -0.613699 -0.584896 -0.497100 -0.443108 0.184567 + -20.549944 -11.274706 -1.350112 -0.921146 -0.683192 -0.614002 -0.584425 -0.496953 -0.443154 0.184550 11.1 - 0.224400 + 0.224389 ********************************************************************************************************************************** @@ -249,7 +247,7 @@ PROGRAMS * TOTAL RHF INT CPU TIMES * 0.26 0.08 0.14 - REAL TIME * 0.49 SEC + REAL TIME * 0.48 SEC DISK USED * 24.23 MB GA USED * 0.00 MB (max) 0.00 MB (current) ********************************************************************************************************************************** @@ -281,69 +279,69 @@ Memory could be reduced to 0.96 Mwords without degradation in triples - Integral transformation finished. Total CPU: 0.01 sec, npass= 1 Memory used: 0.66 MW + Integral transformation finished. Total CPU: 0.02 sec, npass= 1 Memory used: 0.66 MW - Reference energy: -115.04908303 + Reference energy: -115.04911061 - MP2 singlet pair energy: -0.21864876 - MP2 triplet pair energy: -0.11983704 - MP2 correlation energy: -0.33848580 - MP2 total energy: -115.38756883 + MP2 singlet pair energy: -0.21864373 + MP2 triplet pair energy: -0.11983602 + MP2 correlation energy: -0.33847975 + MP2 total energy: -115.38759036 - SCS-MP2 correlation energy: -0.33694378 (PS= 1.200000 PT= 0.333333) - SCS-MP2 total energy: -115.38602681 + SCS-MP2 correlation energy: -0.33693711 (PS= 1.200000 PT= 0.333333) + SCS-MP2 total energy: -115.38604772 ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME - 1 1.10733739 -0.36128520 -115.41036823 -0.02279940 -0.01411769 0.91D-03 0.17D-02 1 1 0.04 - 2 1.11586531 -0.36323067 -115.41231370 -0.00194547 -0.00925149 0.20D-04 0.16D-03 2 2 0.08 - 3 1.11774824 -0.36335811 -115.41244114 -0.00012744 -0.00120486 0.95D-05 0.86D-05 3 3 0.11 - 4 1.11826396 -0.36335676 -115.41243979 0.00000135 -0.00025514 0.34D-06 0.68D-06 4 4 0.14 - 5 1.11836229 -0.36335717 -115.41244020 -0.00000041 -0.00003611 0.10D-06 0.49D-07 5 5 0.17 - 6 1.11838140 -0.36335581 -115.41243884 0.00000136 -0.00000437 0.16D-07 0.41D-08 6 6 0.20 - 7 1.11838617 -0.36335539 -115.41243842 0.00000042 -0.00000035 0.20D-08 0.72D-09 6 1 0.23 - 8 1.11838745 -0.36335549 -115.41243852 -0.00000010 0.00000075 0.26D-09 0.72D-10 6 3 0.27 - 9 1.11838851 -0.36335537 -115.41243840 0.00000012 -0.00000038 0.13D-10 0.10D-10 6 2 0.30 - 10 1.11838844 -0.36335537 -115.41243840 -0.00000000 0.00000007 0.11D-11 0.88D-12 6 5 0.33 - 11 1.11838847 -0.36335537 -115.41243840 0.00000000 -0.00000000 0.19D-12 0.51D-13 6 4 0.37 - 12 1.11838846 -0.36335537 -115.41243840 -0.00000000 0.00000001 0.19D-13 0.10D-13 6 1 0.40 - 13 1.11838846 -0.36335537 -115.41243840 -0.00000000 -0.00000000 0.24D-14 0.95D-15 6 6 0.43 - 14 1.11838846 -0.36335537 -115.41243840 0.00000000 -0.00000000 0.24D-15 0.13D-15 6 3 0.46 - 15 1.11838846 -0.36335537 -115.41243840 -0.00000000 -0.00000000 0.30D-16 0.17D-16 6 2 0.50 - 16 1.11838846 -0.36335537 -115.41243840 -0.00000000 -0.00000000 0.68D-17 0.18D-17 6 5 0.53 - 17 1.11838846 -0.36335537 -115.41243840 -0.00000000 -0.00000000 0.84D-18 0.29D-18 6 4 0.56 - 18 1.11838846 -0.36335537 -115.41243840 0.00000000 -0.00000000 0.15D-18 0.56D-19 6 1 0.60 - 19 1.11838846 -0.36335537 -115.41243840 -0.00000000 -0.00000000 0.25D-19 0.63D-20 6 6 0.63 - 20 1.11838846 -0.36335537 -115.41243840 0.00000000 0.00000000 0.46D-20 0.12D-20 6 3 0.66 - - Norm of t1 vector: 0.04167402 S-energy: -0.00000000 T1 diagnostic: 0.00787565 - D1 diagnostic: 0.01751999 - - - Total CPU time for triples: 0.17 sec + 1 1.10733193 -0.36128157 -115.41039218 -0.02280182 -0.01412212 0.91D-03 0.17D-02 1 1 0.05 + 2 1.11585860 -0.36322717 -115.41233779 -0.00194560 -0.00925053 0.20D-04 0.16D-03 2 2 0.08 + 3 1.11774039 -0.36335458 -115.41246519 -0.00012741 -0.00120430 0.95D-05 0.86D-05 3 3 0.11 + 4 1.11825557 -0.36335327 -115.41246389 0.00000130 -0.00025488 0.33D-06 0.67D-06 4 4 0.14 + 5 1.11835366 -0.36335369 -115.41246430 -0.00000042 -0.00003603 0.99D-07 0.49D-07 5 5 0.17 + 6 1.11837270 -0.36335233 -115.41246295 0.00000135 -0.00000436 0.16D-07 0.41D-08 6 6 0.21 + 7 1.11837745 -0.36335192 -115.41246253 0.00000042 -0.00000035 0.20D-08 0.72D-09 6 1 0.24 + 8 1.11837871 -0.36335202 -115.41246263 -0.00000010 0.00000075 0.26D-09 0.72D-10 6 3 0.27 + 9 1.11837977 -0.36335189 -115.41246251 0.00000012 -0.00000038 0.13D-10 0.10D-10 6 2 0.30 + 10 1.11837970 -0.36335190 -115.41246251 -0.00000000 0.00000007 0.11D-11 0.88D-12 6 5 0.34 + 11 1.11837973 -0.36335189 -115.41246251 0.00000000 -0.00000000 0.19D-12 0.50D-13 6 4 0.37 + 12 1.11837972 -0.36335190 -115.41246251 -0.00000000 0.00000001 0.19D-13 0.10D-13 6 1 0.40 + 13 1.11837972 -0.36335190 -115.41246251 -0.00000000 -0.00000000 0.23D-14 0.94D-15 6 6 0.43 + 14 1.11837972 -0.36335190 -115.41246251 0.00000000 -0.00000000 0.22D-15 0.12D-15 6 3 0.47 + 15 1.11837972 -0.36335190 -115.41246251 -0.00000000 -0.00000000 0.25D-16 0.16D-16 6 2 0.50 + 16 1.11837972 -0.36335190 -115.41246251 -0.00000000 -0.00000000 0.56D-17 0.16D-17 6 5 0.53 + 17 1.11837972 -0.36335190 -115.41246251 -0.00000000 -0.00000000 0.55D-18 0.25D-18 6 4 0.56 + 18 1.11837972 -0.36335190 -115.41246251 0.00000000 -0.00000000 0.86D-19 0.43D-19 6 1 0.60 + 19 1.11837972 -0.36335190 -115.41246251 -0.00000000 -0.00000000 0.10D-19 0.44D-20 6 6 0.63 + 20 1.11837972 -0.36335190 -115.41246251 0.00000000 0.00000000 0.16D-20 0.58D-21 6 3 0.66 + + Norm of t1 vector: 0.04164307 S-energy: -0.00000000 T1 diagnostic: 0.00786980 + D1 diagnostic: 0.01750057 + + + Total CPU time for triples: 0.16 sec RESULTS ======= - Reference energy -115.049083029927 - CCSD singlet pair energy -0.254604647655 - CCSD triplet pair energy -0.108750720006 - CCSD correlation energy -0.363355367661 + Reference energy -115.049110612781 + CCSD singlet pair energy -0.254599434164 + CCSD triplet pair energy -0.108752462321 + CCSD correlation energy -0.363351896486 - Triples (T) contribution -0.007738746770 - Total correlation energy -0.371094114432 + Triples (T) contribution -0.007736698428 + Total correlation energy -0.371088594914 - CCSD total energy -115.412438397588 - CCSD[T] energy -115.420467247888 - CCSD-T energy -115.420027123537 - !CCSD(T) total energy -115.420177144359 + CCSD total energy -115.412462509267 + CCSD[T] energy -115.420489017342 + CCSD-T energy -115.420049328019 + !CCSD(T) total energy -115.420199207695 Timing summary (sec): STEP CPU(USER) SYS CPU(TOT) WALL - Transformation 0.01 0.01 0.02 0.02 + Transformation 0.02 0.00 0.02 0.02 CCSD iterations 0.65 0.04 0.69 0.71 - Triples 0.17 0.00 0.17 0.17 + Triples 0.16 0.00 0.16 0.17 Program statistics: @@ -366,12 +364,12 @@ PROGRAMS * TOTAL CCSD(T) RHF INT CPU TIMES * 1.09 0.83 0.08 0.14 - REAL TIME * 1.42 SEC + REAL TIME * 1.40 SEC DISK USED * 25.66 MB GA USED * 0.00 MB (max) 0.00 MB (current) ********************************************************************************************************************************** CCSD(T) RHF-SCF - -115.42017714 -115.04908303 + -115.42019921 -115.04911061 ********************************************************************************************************************************** Variable memory released diff --git a/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/59/input.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/59/input.dat new file mode 100644 index 00000000..1fc9c241 --- /dev/null +++ b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/59/input.dat @@ -0,0 +1,20 @@ +*** Optimization of min3 +memory,1000,m +gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 +geomtyp=xyz + + bohr + geometry = { + 6 + arbitrary comment + C -1.3753055585 -0.0227696403 0.0027208021 + O 1.3070458989 0.1210734859 -0.0009083046 + H -2.0774172318 1.9035732568 -0.0010027347 + H -2.1096589871 -0.9775581587 1.6853167875 + H -2.1094565968 -0.9769839547 -1.6863327514 + H 1.9410683153 -1.5774671089 0.0001977910 +} + +basis=cc-pvdz +{rhf;maxit,200} +{ccsd(t);maxit,200} diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/59/output.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/59/output.dat similarity index 100% rename from Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/59/output.dat rename to examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/59/output.dat diff --git a/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/6/input.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/6/input.dat new file mode 100644 index 00000000..31d91452 --- /dev/null +++ b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/6/input.dat @@ -0,0 +1,20 @@ +*** Optimization of min3 +memory,1000,m +gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 +geomtyp=xyz + + bohr + geometry = { + 6 + arbitrary comment + C -1.3742782176 -0.0267737557 -0.0027241132 + O 1.3059510616 0.1214735227 0.0009040983 + H -2.0779704884 1.9098525280 0.0008531072 + H -2.1091879511 -0.9781251657 1.6827250097 + H -2.1093701434 -0.9789730972 -1.6815682379 + H 1.9411315789 -1.5775861521 -0.0001982741 +} + +basis=cc-pvdz +{rhf;maxit,200} +{ccsd(t);maxit,200} diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/6/output.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/6/output.dat similarity index 100% rename from Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/6/output.dat rename to examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/6/output.dat diff --git a/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/60/input.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/60/input.dat new file mode 100644 index 00000000..8bfa040d --- /dev/null +++ b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/60/input.dat @@ -0,0 +1,20 @@ +*** Optimization of min3 +memory,1000,m +gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 +geomtyp=xyz + + bohr + geometry = { + 6 + arbitrary comment + C -1.3759644986 -0.0243210325 -0.0027182791 + O 1.3045691649 0.1202116459 0.0009008246 + H -2.0781530958 1.9048053575 0.0008425008 + H -2.1080622549 -0.9760099574 1.6775928282 + H -2.1082440159 -0.9768395344 -1.6764296301 + H 1.9421305404 -1.5779785991 -0.0001966544 +} + +basis=cc-pvdz +{rhf;maxit,200} +{ccsd(t);maxit,200} diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/61/output.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/60/output.dat similarity index 100% rename from Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/61/output.dat rename to examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/60/output.dat diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/15/input.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/61/input.dat similarity index 100% rename from Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/15/input.dat rename to examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/61/input.dat diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/58/output.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/61/output.dat similarity index 58% rename from Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/58/output.dat rename to examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/61/output.dat index b29fa4e8..b3963ec3 100644 --- a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/58/output.dat +++ b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/61/output.dat @@ -1,8 +1,8 @@ - Primary working directories : /tmp/795519.58.gen4.q - Secondary working directories : /tmp/795519.58.gen4.q + Primary working directories : /tmp/601555.61.gen4.q + Secondary working directories : /tmp/601555.61.gen4.q Wavefunction directory : /home/vulcan/mel64643/wfu/ - Main file repository : /tmp/795519.58.gen4.q/ + Main file repository : /tmp/601555.61.gen4.q/ ARCHNAME : Linux/x86_64 FC : /opt/intel/compilers_and_libraries_2016.1.150/linux/bin/intel64/ifort @@ -11,7 +11,7 @@ id : ccgc Nodes nprocs - n027 1 + n067 1 ga_uses_ma=false, calling ma_init with nominal heap. GA-space will be limited to 8.0 MW (determined by -G option) @@ -27,21 +27,21 @@ geometry = { 6 arbitrary comment - C -1.3752923570 -0.0227657545 -0.0027200800 - O 1.3070443397 0.1210722412 0.0009088332 - H -2.0774212925 1.9035719012 0.0008434789 - H -2.1094675419 -0.9768530274 1.6864034557 - H -2.1096557352 -0.9776905115 -1.6852436570 - H 1.9410684269 -1.5774669690 -0.0002004408 + C -1.3741858173 -0.0242368652 0.0027268580 + O 1.3074543133 0.1211900506 -0.0009045627 + H -2.0775849398 1.9144139114 -0.0010119981 + H -2.1099122451 -0.9825399078 1.6863620028 + H -2.1097120034 -0.9819576587 -1.6873752129 + H 1.9402165323 -1.5770016503 0.0001945029 } basis=cc-pvdz {rhf;maxit,200} {ccsd(t);maxit,200} - Variables initialized (661), CPU time= 0.00 sec - Commands initialized (458), CPU time= 0.01 sec, 486 directives. - Default parameters read. Elapsed time= 0.06 sec + Variables initialized (661), CPU time= 0.01 sec + Commands initialized (458), CPU time= 0.00 sec, 486 directives. + Default parameters read. Elapsed time= 0.04 sec Checking input... Passed @@ -56,7 +56,7 @@ ********************************************************************************************************************************** LABEL * Optimization of min3 - Linux-4.4.3/n027(x86_64) 64 bit mpp version DATE: 24-Oct-22 TIME: 15:41:51 + Linux-4.4.3/n067(x86_64) 64 bit mpp version DATE: 06-Nov-21 TIME: 15:39:16 ********************************************************************************************************************************** SHA1: 9e8077add272b0f3cad6f7df79ec5211205f459d @@ -111,23 +111,23 @@ NR ATOM CHARGE X Y Z - 1 C 6.00 -1.375292357 -0.022765754 -0.002720080 - 2 O 8.00 1.307044340 0.121072241 0.000908833 - 3 H 1.00 -2.077421292 1.903571901 0.000843479 - 4 H 1.00 -2.109467542 -0.976853027 1.686403456 - 5 H 1.00 -2.109655735 -0.977690511 -1.685243657 - 6 H 1.00 1.941068427 -1.577466969 -0.000200441 + 1 C 6.00 -1.374185817 -0.024236865 0.002726858 + 2 O 8.00 1.307454313 0.121190051 -0.000904563 + 3 H 1.00 -2.077584940 1.914413911 -0.001011998 + 4 H 1.00 -2.109912245 -0.982539908 1.686362003 + 5 H 1.00 -2.109712003 -0.981957659 -1.687375213 + 6 H 1.00 1.940216532 -1.577001650 0.000194503 Bond lengths in Bohr (Angstrom) - 1-2 2.686192974 1-3 2.050310831 1-4 2.074230953 1-5 2.069313038 2-6 1.813014954 - ( 1.421472101) ( 1.084977763) ( 1.097635746) ( 1.095033298) ( 0.959406193) + 1-2 2.685582984 1-3 2.062316934 1-4 2.072260939 1-5 2.077179072 2-6 1.812248406 + ( 1.421149308) ( 1.091331119) ( 1.096593260) ( 1.099195824) ( 0.959000554) Bond angles - 1-2-6 107.39983493 2-1-3 106.95656317 2-1-4 112.14627556 2-1-5 112.34495882 + 1-2-6 107.33165547 2-1-3 106.83791617 2-1-4 112.37424318 2-1-5 112.17555818 - 3-1-4 108.03111376 3-1-5 108.26727056 4-1-5 108.92015179 + 3-1-4 108.36643531 3-1-5 108.12986828 4-1-5 108.79161419 NUCLEAR CHARGE: 18 NUMBER OF PRIMITIVE AOS: 82 @@ -137,12 +137,12 @@ NUMBER OF VALENCE ORBITALS: 12 ( 12A ) - NUCLEAR REPULSION ENERGY 40.30052910 + NUCLEAR REPULSION ENERGY 40.27401734 Eigenvalues of metric - 1 0.966E-02 0.176E-01 0.366E-01 0.376E-01 0.381E-01 0.475E-01 0.479E-01 0.514E-01 + 1 0.968E-02 0.177E-01 0.371E-01 0.378E-01 0.382E-01 0.477E-01 0.483E-01 0.519E-01 Contracted 2-electron integrals neglected if value below 1.0D-16 @@ -174,8 +174,8 @@ T V H0 H01 AOSYM SMH MOLCAS ERIS OPER PROGRAMS * TOTAL INT - CPU TIMES * 0.34 0.28 - REAL TIME * 0.53 SEC + CPU TIMES * 0.23 0.18 + REAL TIME * 0.40 SEC DISK USED * 24.23 MB GA USED * 0.00 MB (max) 0.00 MB (current) ********************************************************************************************************************************** @@ -197,41 +197,41 @@ Molecular orbital dump at record 2100.2 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS - 1 0.000D+00 0.000D+00 -115.01418814 164.373916 -0.49680 -0.90110 -0.00090 0 - 2 0.000D+00 0.110D-01 -115.04255428 162.155566 -0.31765 -0.53435 -0.00132 1 - 3 0.205D-01 0.530D-02 -115.04859013 163.180367 -0.40149 -0.60913 -0.00174 2 - 4 0.639D-02 0.112D-02 -115.04905369 163.024292 -0.39129 -0.59777 -0.00188 3 - 5 0.204D-02 0.202D-03 -115.04907469 163.030697 -0.39411 -0.59338 -0.00195 4 - 6 0.433D-03 0.354D-04 -115.04907548 163.030861 -0.39441 -0.59315 -0.00197 5 - 7 0.930D-04 0.735D-05 -115.04907551 163.029669 -0.39454 -0.59298 -0.00197 6 - 8 0.150D-04 0.237D-05 -115.04907552 163.030050 -0.39458 -0.59295 -0.00197 7 - 9 0.502D-05 0.487D-06 -115.04907552 163.030010 -0.39459 -0.59295 -0.00197 6 - 10 0.140D-05 0.863D-07 -115.04907552 163.030008 -0.39459 -0.59295 -0.00197 6 - 11 0.232D-06 0.321D-07 -115.04907552 163.030014 -0.39459 -0.59295 -0.00197 6 - 12 0.582D-07 0.134D-07 -115.04907552 163.030012 -0.39459 -0.59295 -0.00197 7 - 13 0.249D-07 0.299D-08 -115.04907552 163.030012 -0.39459 -0.59295 -0.00197 7 - 14 0.745D-08 0.645D-09 -115.04907552 163.030012 -0.39459 -0.59295 -0.00197 7 - 15 0.165D-08 0.149D-09 -115.04907552 163.030012 -0.39459 -0.59295 -0.00197 7 - 16 0.331D-09 0.449D-10 -115.04907552 163.030012 -0.39459 -0.59295 -0.00197 7 - 17 0.869D-10 0.148D-10 -115.04907552 163.030012 -0.39459 -0.59295 -0.00197 0 + 1 0.000D+00 0.000D+00 -115.01417183 164.318154 -0.49654 -0.90066 0.00091 0 + 2 0.000D+00 0.110D-01 -115.04253769 162.106705 -0.31561 -0.53503 0.00131 1 + 3 0.205D-01 0.531D-02 -115.04859920 163.129148 -0.39965 -0.61032 0.00173 2 + 4 0.640D-02 0.112D-02 -115.04906244 162.973377 -0.38930 -0.59924 0.00188 3 + 5 0.204D-02 0.202D-03 -115.04908342 162.980000 -0.39204 -0.59496 0.00195 4 + 6 0.434D-03 0.353D-04 -115.04908421 162.980003 -0.39232 -0.59475 0.00197 5 + 7 0.926D-04 0.721D-05 -115.04908424 162.978871 -0.39245 -0.59459 0.00197 6 + 8 0.149D-04 0.231D-05 -115.04908425 162.979249 -0.39248 -0.59456 0.00197 7 + 9 0.487D-05 0.486D-06 -115.04908425 162.979206 -0.39249 -0.59456 0.00197 6 + 10 0.139D-05 0.849D-07 -115.04908425 162.979205 -0.39249 -0.59456 0.00197 6 + 11 0.229D-06 0.318D-07 -115.04908425 162.979211 -0.39249 -0.59456 0.00197 6 + 12 0.578D-07 0.130D-07 -115.04908425 162.979209 -0.39249 -0.59456 0.00197 7 + 13 0.242D-07 0.294D-08 -115.04908425 162.979209 -0.39249 -0.59456 0.00197 7 + 14 0.732D-08 0.642D-09 -115.04908425 162.979209 -0.39250 -0.59456 0.00197 7 + 15 0.164D-08 0.148D-09 -115.04908425 162.979209 -0.39250 -0.59456 0.00197 7 + 16 0.328D-09 0.440D-10 -115.04908425 162.979209 -0.39250 -0.59456 0.00197 7 + 17 0.859D-10 0.146D-10 -115.04908425 162.979209 -0.39250 -0.59456 0.00197 0 Final occupancy: 9 - !RHF STATE 1.1 Energy -115.049075516063 - Nuclear energy 40.30052910 - One-electron energy -236.86461076 - Two-electron energy 81.51500614 - Virial quotient -1.00092775 - !RHF STATE 1.1 Dipole moment -0.39459141 -0.59295239 -0.00197243 - Dipole moment /Debye -1.00288563 -1.50703594 -0.00501310 + !RHF STATE 1.1 Energy -115.049084245917 + Nuclear energy 40.27401734 + One-electron energy -236.81270604 + Two-electron energy 81.48960445 + Virial quotient -1.00103128 + !RHF STATE 1.1 Dipole moment -0.39249501 -0.59456184 0.00196881 + Dipole moment /Debye -0.99755747 -1.51112647 0.00500388 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 - -20.549945 -11.274705 -1.349672 -0.921475 -0.682423 -0.613407 -0.585373 -0.497236 -0.443063 0.184584 + -20.550150 -11.275769 -1.350096 -0.920387 -0.682692 -0.613114 -0.584602 -0.496954 -0.442985 0.184387 11.1 - 0.224415 + 0.224289 ********************************************************************************************************************************** @@ -245,8 +245,8 @@ GEOM BASIS RHF PROGRAMS * TOTAL RHF INT - CPU TIMES * 0.43 0.09 0.28 - REAL TIME * 0.66 SEC + CPU TIMES * 0.31 0.08 0.18 + REAL TIME * 0.51 SEC DISK USED * 24.23 MB GA USED * 0.00 MB (max) 0.00 MB (current) ********************************************************************************************************************************** @@ -280,67 +280,67 @@ Integral transformation finished. Total CPU: 0.02 sec, npass= 1 Memory used: 0.66 MW - Reference energy: -115.04907552 + Reference energy: -115.04908425 - MP2 singlet pair energy: -0.21865380 - MP2 triplet pair energy: -0.11983814 - MP2 correlation energy: -0.33849194 - MP2 total energy: -115.38756746 + MP2 singlet pair energy: -0.21876912 + MP2 triplet pair energy: -0.11985475 + MP2 correlation energy: -0.33862387 + MP2 total energy: -115.38770812 - SCS-MP2 correlation energy: -0.33695051 (PS= 1.200000 PT= 0.333333) - SCS-MP2 total energy: -115.38602603 + SCS-MP2 correlation energy: -0.33709923 (PS= 1.200000 PT= 0.333333) + SCS-MP2 total energy: -115.38618348 ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME - 1 1.10734231 -0.36128895 -115.41036446 -0.02279701 -0.01411350 0.91D-03 0.17D-02 1 1 0.07 - 2 1.11587110 -0.36323422 -115.41230973 -0.00194527 -0.00925229 0.20D-04 0.16D-03 2 2 0.12 - 3 1.11775491 -0.36336167 -115.41243719 -0.00012746 -0.00120533 0.95D-05 0.86D-05 3 3 0.17 - 4 1.11827106 -0.36336028 -115.41243580 0.00000139 -0.00025534 0.34D-06 0.68D-06 4 4 0.22 - 5 1.11836958 -0.36336068 -115.41243619 -0.00000040 -0.00003618 0.10D-06 0.49D-07 5 5 0.27 - 6 1.11838876 -0.36335932 -115.41243483 0.00000136 -0.00000439 0.16D-07 0.41D-08 6 6 0.32 - 7 1.11839354 -0.36335889 -115.41243441 0.00000042 -0.00000035 0.20D-08 0.73D-09 6 1 0.37 - 8 1.11839482 -0.36335900 -115.41243451 -0.00000010 0.00000075 0.26D-09 0.73D-10 6 3 0.42 - 9 1.11839589 -0.36335887 -115.41243439 0.00000012 -0.00000038 0.13D-10 0.10D-10 6 2 0.47 - 10 1.11839581 -0.36335887 -115.41243439 -0.00000000 0.00000007 0.11D-11 0.88D-12 6 5 0.52 - 11 1.11839584 -0.36335887 -115.41243439 0.00000000 -0.00000000 0.19D-12 0.51D-13 6 4 0.57 - 12 1.11839583 -0.36335887 -115.41243439 -0.00000000 0.00000001 0.19D-13 0.10D-13 6 1 0.62 - 13 1.11839583 -0.36335887 -115.41243439 -0.00000000 -0.00000000 0.24D-14 0.94D-15 6 6 0.67 - 14 1.11839583 -0.36335887 -115.41243439 0.00000000 -0.00000000 0.22D-15 0.12D-15 6 3 0.72 - 15 1.11839583 -0.36335887 -115.41243439 -0.00000000 -0.00000000 0.25D-16 0.17D-16 6 2 0.77 - 16 1.11839583 -0.36335887 -115.41243439 -0.00000000 -0.00000000 0.57D-17 0.16D-17 6 5 0.82 - 17 1.11839583 -0.36335887 -115.41243439 -0.00000000 -0.00000000 0.55D-18 0.25D-18 6 4 0.87 - 18 1.11839583 -0.36335887 -115.41243439 0.00000000 -0.00000000 0.86D-19 0.43D-19 6 1 0.92 - 19 1.11839583 -0.36335887 -115.41243439 -0.00000000 -0.00000000 0.10D-19 0.44D-20 6 6 0.97 - 20 1.11839583 -0.36335887 -115.41243439 0.00000000 0.00000000 0.16D-20 0.59D-21 6 3 1.01 - - Norm of t1 vector: 0.04170045 S-energy: -0.00000000 T1 diagnostic: 0.00788064 - D1 diagnostic: 0.01753897 - - - Total CPU time for triples: 0.24 sec + 1 1.10751463 -0.36144135 -115.41052560 -0.02281748 -0.01411525 0.92D-03 0.17D-02 1 1 0.05 + 2 1.11607852 -0.36339353 -115.41247777 -0.00195218 -0.00927129 0.20D-04 0.16D-03 2 2 0.09 + 3 1.11797568 -0.36352224 -115.41260648 -0.00012871 -0.00121158 0.96D-05 0.87D-05 3 3 0.13 + 4 1.11849554 -0.36352091 -115.41260516 0.00000133 -0.00025684 0.34D-06 0.68D-06 4 4 0.16 + 5 1.11859473 -0.36352134 -115.41260558 -0.00000043 -0.00003637 0.10D-06 0.50D-07 5 5 0.20 + 6 1.11861402 -0.36351998 -115.41260422 0.00000136 -0.00000443 0.16D-07 0.42D-08 6 6 0.24 + 7 1.11861878 -0.36351955 -115.41260380 0.00000042 -0.00000035 0.20D-08 0.72D-09 6 1 0.27 + 8 1.11862005 -0.36351966 -115.41260390 -0.00000010 0.00000075 0.26D-09 0.72D-10 6 3 0.31 + 9 1.11862113 -0.36351953 -115.41260378 0.00000012 -0.00000038 0.13D-10 0.11D-10 6 2 0.35 + 10 1.11862105 -0.36351953 -115.41260378 -0.00000000 0.00000007 0.11D-11 0.89D-12 6 5 0.39 + 11 1.11862109 -0.36351953 -115.41260378 0.00000000 -0.00000000 0.19D-12 0.51D-13 6 4 0.43 + 12 1.11862107 -0.36351953 -115.41260378 -0.00000000 0.00000001 0.19D-13 0.10D-13 6 1 0.47 + 13 1.11862107 -0.36351953 -115.41260378 -0.00000000 -0.00000000 0.24D-14 0.94D-15 6 6 0.51 + 14 1.11862107 -0.36351953 -115.41260378 0.00000000 -0.00000000 0.23D-15 0.13D-15 6 3 0.55 + 15 1.11862107 -0.36351953 -115.41260378 -0.00000000 -0.00000000 0.25D-16 0.17D-16 6 2 0.59 + 16 1.11862107 -0.36351953 -115.41260378 -0.00000000 -0.00000000 0.57D-17 0.16D-17 6 5 0.62 + 17 1.11862107 -0.36351953 -115.41260378 -0.00000000 -0.00000000 0.55D-18 0.26D-18 6 4 0.66 + 18 1.11862107 -0.36351953 -115.41260378 0.00000000 -0.00000000 0.88D-19 0.44D-19 6 1 0.70 + 19 1.11862107 -0.36351953 -115.41260378 -0.00000000 -0.00000000 0.10D-19 0.45D-20 6 6 0.74 + 20 1.11862107 -0.36351953 -115.41260378 0.00000000 0.00000000 0.16D-20 0.60D-21 6 3 0.77 + + Norm of t1 vector: 0.04174360 S-energy: -0.00000000 T1 diagnostic: 0.00788880 + D1 diagnostic: 0.01750955 + + + Total CPU time for triples: 0.21 sec RESULTS ======= - Reference energy -115.049075516063 - CCSD singlet pair energy -0.254609729196 - CCSD triplet pair energy -0.108749145256 - CCSD correlation energy -0.363358874453 + Reference energy -115.049084245917 + CCSD singlet pair energy -0.254780071223 + CCSD triplet pair energy -0.108739461052 + CCSD correlation energy -0.363519532277 - Triples (T) contribution -0.007740669264 - Total correlation energy -0.371099543718 + Triples (T) contribution -0.007756138871 + Total correlation energy -0.371275671147 - CCSD total energy -115.412434390516 - CCSD[T] energy -115.420465423517 - CCSD-T energy -115.420024907697 - !CCSD(T) total energy -115.420175059781 + CCSD total energy -115.412603778193 + CCSD[T] energy -115.420651688981 + CCSD-T energy -115.420209015342 + !CCSD(T) total energy -115.420359917064 Timing summary (sec): STEP CPU(USER) SYS CPU(TOT) WALL Transformation 0.02 0.00 0.02 0.03 - CCSD iterations 1.00 0.05 1.05 1.07 - Triples 0.24 0.01 0.25 0.25 + CCSD iterations 0.75 0.06 0.81 0.84 + Triples 0.21 0.01 0.22 0.21 Program statistics: @@ -362,13 +362,13 @@ GEOM BASIS RHF PROGRAMS * TOTAL CCSD(T) RHF INT - CPU TIMES * 1.72 1.27 0.09 0.28 - REAL TIME * 2.04 SEC + CPU TIMES * 1.30 0.99 0.08 0.18 + REAL TIME * 1.61 SEC DISK USED * 25.66 MB GA USED * 0.00 MB (max) 0.00 MB (current) ********************************************************************************************************************************** CCSD(T) RHF-SCF - -115.42017506 -115.04907552 + -115.42035992 -115.04908425 ********************************************************************************************************************************** Variable memory released diff --git a/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/62/input.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/62/input.dat new file mode 100644 index 00000000..e4a93f3a --- /dev/null +++ b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/62/input.dat @@ -0,0 +1,20 @@ +*** Optimization of min3 +memory,1000,m +gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 +geomtyp=xyz + + bohr + geometry = { + 6 + arbitrary comment + C -1.3750635179 -0.0242790716 -0.0018984246 + O 1.3060182387 0.1206975320 -0.0006435194 + H -2.0778783322 1.9096024259 0.0017727956 + H -2.1155582072 -0.9776098111 1.6845998826 + H -2.1024220187 -0.9810526938 -1.6792582875 + H 1.9411796773 -1.5774905014 -0.0045808567 +} + +basis=cc-pvdz +{rhf;maxit,200} +{ccsd(t);maxit,200} diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/62/output.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/62/output.dat similarity index 100% rename from Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/62/output.dat rename to examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/62/output.dat diff --git a/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/63/input.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/63/input.dat new file mode 100644 index 00000000..c8995f60 --- /dev/null +++ b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/63/input.dat @@ -0,0 +1,20 @@ +*** Optimization of min3 +memory,1000,m +gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 +geomtyp=xyz + + bohr + geometry = { + 6 + arbitrary comment + C -1.3750767135 -0.0242829681 0.0018991659 + O 1.3060197692 0.1206988031 0.0006441027 + H -2.0778747307 1.9096037643 -0.0019326126 + H -2.1024249821 -0.9809207675 1.6793318322 + H -2.1155470448 -0.9777403871 -1.6845291141 + H 1.9411795419 -1.5774905647 0.0045782159 +} + +basis=cc-pvdz +{rhf;maxit,200} +{ccsd(t);maxit,200} diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/63/output.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/63/output.dat similarity index 100% rename from Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/63/output.dat rename to examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/63/output.dat diff --git a/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/64/input.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/64/input.dat new file mode 100644 index 00000000..f7ddd486 --- /dev/null +++ b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/64/input.dat @@ -0,0 +1,20 @@ +*** Optimization of min3 +memory,1000,m +gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 +geomtyp=xyz + + bohr + geometry = { + 6 + arbitrary comment + C -1.3745095088 -0.0251312816 -0.0027230702 + O 1.3039450743 0.1212476864 0.0008988475 + H -2.0696420184 1.9078230887 0.0008458247 + H -2.1114872944 -0.9805622441 1.6815495567 + H -2.1116739344 -0.9813926343 -1.6803872288 + H 1.9396435218 -1.5721167352 -0.0001923399 +} + +basis=cc-pvdz +{rhf;maxit,200} +{ccsd(t);maxit,200} diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/65/output.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/64/output.dat similarity index 57% rename from Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/65/output.dat rename to examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/64/output.dat index 6b8d04ea..0f4cd89a 100644 --- a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/65/output.dat +++ b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/64/output.dat @@ -1,8 +1,8 @@ - Primary working directories : /tmp/795519.65.gen4.q - Secondary working directories : /tmp/795519.65.gen4.q + Primary working directories : /tmp/601555.64.gen4.q + Secondary working directories : /tmp/601555.64.gen4.q Wavefunction directory : /home/vulcan/mel64643/wfu/ - Main file repository : /tmp/795519.65.gen4.q/ + Main file repository : /tmp/601555.64.gen4.q/ ARCHNAME : Linux/x86_64 FC : /opt/intel/compilers_and_libraries_2016.1.150/linux/bin/intel64/ifort @@ -11,7 +11,7 @@ id : ccgc Nodes nprocs - n051 1 + n032 1 ga_uses_ma=false, calling ma_init with nominal heap. GA-space will be limited to 8.0 MW (determined by -G option) @@ -27,12 +27,12 @@ geometry = { 6 arbitrary comment - C -1.3745227142 -0.0251351374 0.0027237947 - O 1.3039466239 0.1212489675 -0.0008983205 - H -2.0696378517 1.9078243836 -0.0010056336 - H -2.1116768563 -0.9812607770 1.6804606868 - H -2.1114767609 -0.9806927198 -1.6814785454 - H 1.9396433991 -1.5721168370 0.0001896080 + C -1.3745095088 -0.0251312816 -0.0027230702 + O 1.3039450743 0.1212476864 0.0008988475 + H -2.0696420184 1.9078230887 0.0008458247 + H -2.1114872944 -0.9805622441 1.6815495567 + H -2.1116739344 -0.9813926343 -1.6803872288 + H 1.9396435218 -1.5721167352 -0.0001923399 } basis=cc-pvdz @@ -41,7 +41,7 @@ Variables initialized (661), CPU time= 0.00 sec Commands initialized (458), CPU time= 0.00 sec, 486 directives. - Default parameters read. Elapsed time= 0.05 sec + Default parameters read. Elapsed time= 0.06 sec Checking input... Passed @@ -56,7 +56,7 @@ ********************************************************************************************************************************** LABEL * Optimization of min3 - Linux-4.4.3/n051(x86_64) 64 bit mpp version DATE: 24-Oct-22 TIME: 15:42:06 + Linux-4.4.3/n032(x86_64) 64 bit mpp version DATE: 06-Nov-21 TIME: 15:39:16 ********************************************************************************************************************************** SHA1: 9e8077add272b0f3cad6f7df79ec5211205f459d @@ -111,23 +111,23 @@ NR ATOM CHARGE X Y Z - 1 C 6.00 -1.374522714 -0.025135137 0.002723795 - 2 O 8.00 1.303946624 0.121248967 -0.000898321 - 3 H 1.00 -2.069637852 1.907824384 -0.001005634 - 4 H 1.00 -2.111676856 -0.981260777 1.680460687 - 5 H 1.00 -2.111476761 -0.980692720 -1.681478545 - 6 H 1.00 1.939643399 -1.572116837 0.000189608 + 1 C 6.00 -1.374509509 -0.025131282 -0.002723070 + 2 O 8.00 1.303945074 0.121247686 0.000898847 + 3 H 1.00 -2.069642018 1.907823089 0.000845825 + 4 H 1.00 -2.111487294 -0.980562244 1.681549557 + 5 H 1.00 -2.111673934 -0.981392634 -1.680387229 + 6 H 1.00 1.939643522 -1.572116735 -0.000192340 Bond lengths in Bohr (Angstrom) - 1-2 2.682468904 1-3 2.054149818 1-4 2.066972072 1-5 2.071890220 2-6 1.808756291 - ( 1.419501408) ( 1.087009267) ( 1.093794512) ( 1.096397084) ( 0.957152606) + 1-2 2.682453890 1-3 2.054150564 1-4 2.071897406 1-5 2.066979486 2-6 1.808755586 + ( 1.419493463) ( 1.087009662) ( 1.096400887) ( 1.093798435) ( 0.957152233) Bond angles - 1-2-6 107.44805654 2-1-3 106.65076989 2-1-4 112.48502665 2-1-5 112.28610178 + 1-2-6 107.44821372 2-1-3 106.65137553 2-1-4 112.28647870 2-1-5 112.48542132 - 3-1-4 108.42556201 3-1-5 108.18889206 4-1-5 108.63968277 + 3-1-4 108.18869442 3-1-5 108.42502940 4-1-5 108.63900624 NUCLEAR CHARGE: 18 NUMBER OF PRIMITIVE AOS: 82 @@ -137,7 +137,7 @@ NUMBER OF VALENCE ORBITALS: 12 ( 12A ) - NUCLEAR REPULSION ENERGY 40.34591746 + NUCLEAR REPULSION ENERGY 40.34599990 Eigenvalues of metric @@ -159,7 +159,7 @@ Memory used in sort: 1.25 MW SORT1 READ 832256. AND WROTE 682150. INTEGRALS IN 2 RECORDS. CPU TIME: 0.00 SEC, REAL TIME: 0.01 SEC - SORT2 READ 682150. AND WROTE 692076. INTEGRALS IN 26 RECORDS. CPU TIME: 0.02 SEC, REAL TIME: 0.02 SEC + SORT2 READ 682150. AND WROTE 692076. INTEGRALS IN 26 RECORDS. CPU TIME: 0.02 SEC, REAL TIME: 0.03 SEC FILE SIZES: FILE 1: 8.4 MBYTE, FILE 4: 8.4 MBYTE, TOTAL: 16.8 MBYTE @@ -174,8 +174,8 @@ T V H0 H01 AOSYM SMH MOLCAS ERIS OPER PROGRAMS * TOTAL INT - CPU TIMES * 0.21 0.17 - REAL TIME * 1.81 SEC + CPU TIMES * 0.34 0.28 + REAL TIME * 0.53 SEC DISK USED * 24.23 MB GA USED * 0.00 MB (max) 0.00 MB (current) ********************************************************************************************************************************** @@ -197,42 +197,46 @@ Molecular orbital dump at record 2100.2 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS - 1 0.000D+00 0.000D+00 -115.01436773 164.453943 -0.49271 -0.89933 0.00088 0 - 2 0.000D+00 0.110D-01 -115.04270775 162.237912 -0.31436 -0.53470 0.00131 1 - 3 0.205D-01 0.529D-02 -115.04871153 163.260838 -0.39776 -0.60963 0.00172 2 - 4 0.638D-02 0.112D-02 -115.04917340 163.104905 -0.38755 -0.59856 0.00187 3 - 5 0.204D-02 0.201D-03 -115.04919419 163.111297 -0.39033 -0.59428 0.00194 4 - 6 0.431D-03 0.352D-04 -115.04919497 163.111461 -0.39062 -0.59408 0.00196 5 - 7 0.925D-04 0.729D-05 -115.04919500 163.110273 -0.39075 -0.59391 0.00196 6 - 8 0.148D-04 0.235D-05 -115.04919500 163.110650 -0.39078 -0.59389 0.00196 7 - 9 0.499D-05 0.484D-06 -115.04919501 163.110609 -0.39079 -0.59389 0.00196 6 - 10 0.139D-05 0.852D-07 -115.04919501 163.110608 -0.39079 -0.59389 0.00196 6 - 11 0.230D-06 0.318D-07 -115.04919501 163.110614 -0.39080 -0.59389 0.00196 6 - 12 0.575D-07 0.131D-07 -115.04919501 163.110612 -0.39080 -0.59389 0.00196 7 - 13 0.243D-07 0.294D-08 -115.04919501 163.110612 -0.39080 -0.59389 0.00196 7 - 14 0.731D-08 0.637D-09 -115.04919501 163.110612 -0.39080 -0.59389 0.00196 7 - 15 0.163D-08 0.146D-09 -115.04919501 163.110612 -0.39080 -0.59389 0.00196 7 - 16 0.325D-09 0.440D-10 -115.04919501 163.110612 -0.39080 -0.59389 0.00196 7 - 17 0.849D-10 0.159D-10 -115.04919501 163.110612 -0.39080 -0.59389 0.00196 7 - 18 0.407D-10 0.275D-11 -115.04919501 163.110612 -0.39080 -0.59389 0.00196 0 + 1 0.000D+00 0.000D+00 -115.01436808 164.454083 -0.49269 -0.89933 -0.00089 0 + 2 0.000D+00 0.110D-01 -115.04270806 162.238056 -0.31435 -0.53470 -0.00131 1 + 3 0.205D-01 0.529D-02 -115.04871174 163.260979 -0.39775 -0.60963 -0.00173 2 + 4 0.638D-02 0.112D-02 -115.04917361 163.105045 -0.38753 -0.59856 -0.00188 3 + 5 0.204D-02 0.201D-03 -115.04919440 163.111437 -0.39031 -0.59428 -0.00195 4 + 6 0.431D-03 0.352D-04 -115.04919519 163.111601 -0.39060 -0.59408 -0.00196 5 + 7 0.925D-04 0.729D-05 -115.04919522 163.110413 -0.39073 -0.59391 -0.00196 6 + 8 0.148D-04 0.235D-05 -115.04919522 163.110790 -0.39077 -0.59388 -0.00196 7 + 9 0.499D-05 0.484D-06 -115.04919522 163.110749 -0.39078 -0.59388 -0.00196 6 + 10 0.139D-05 0.852D-07 -115.04919522 163.110748 -0.39078 -0.59388 -0.00196 6 + 11 0.230D-06 0.318D-07 -115.04919522 163.110754 -0.39078 -0.59388 -0.00196 6 + 12 0.575D-07 0.131D-07 -115.04919522 163.110752 -0.39078 -0.59388 -0.00196 7 + 13 0.243D-07 0.294D-08 -115.04919522 163.110752 -0.39078 -0.59388 -0.00196 7 + 14 0.731D-08 0.637D-09 -115.04919522 163.110752 -0.39078 -0.59388 -0.00196 7 + 15 0.163D-08 0.146D-09 -115.04919522 163.110752 -0.39078 -0.59388 -0.00196 7 + 16 0.325D-09 0.440D-10 -115.04919522 163.110752 -0.39078 -0.59388 -0.00196 7 + 17 0.849D-10 0.159D-10 -115.04919522 163.110752 -0.39078 -0.59388 -0.00196 7 + 18 0.407D-10 0.300D-11 -115.04919522 163.110752 -0.39078 -0.59388 -0.00196 7 + 19 0.695D-11 0.735D-12 -115.04919522 163.110752 -0.39078 -0.59388 -0.00196 7 + 20 0.179D-11 0.325D-12 -115.04919522 163.110752 -0.39078 -0.59388 -0.00196 7 + 21 0.584D-12 0.106D-12 -115.04919522 163.110752 -0.39078 -0.59388 -0.00196 7 + 22 0.216D-12 0.284D-13 -115.04919522 163.110752 -0.39078 -0.59388 -0.00196 0 Final occupancy: 9 - !RHF STATE 1.1 Energy -115.049195005090 - Nuclear energy 40.34591746 - One-electron energy -236.95041853 - Two-electron energy 81.55530606 - Virial quotient -1.00084823 - !RHF STATE 1.1 Dipole moment -0.39079595 -0.59388609 0.00195884 - Dipole moment /Debye -0.99323918 -1.50940901 0.00497855 + !RHF STATE 1.1 Energy -115.049195219677 + Nuclear energy 40.34599990 + One-electron energy -236.95057118 + Two-electron energy 81.55537607 + Virial quotient -1.00084821 + !RHF STATE 1.1 Dipole moment -0.39078172 -0.59388377 -0.00196445 + Dipole moment /Debye -0.99320301 -1.50940310 -0.00499281 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 - -20.549762 -11.274460 -1.350903 -0.921619 -0.683790 -0.613621 -0.585260 -0.497511 -0.442977 0.184732 + -20.549763 -11.274461 -1.350906 -0.921619 -0.683792 -0.613620 -0.585262 -0.497510 -0.442976 0.184732 11.1 - 0.224783 + 0.224782 ********************************************************************************************************************************** @@ -246,8 +250,8 @@ GEOM BASIS RHF PROGRAMS * TOTAL RHF INT - CPU TIMES * 0.29 0.08 0.17 - REAL TIME * 1.93 SEC + CPU TIMES * 0.46 0.12 0.28 + REAL TIME * 0.69 SEC DISK USED * 24.23 MB GA USED * 0.00 MB (max) 0.00 MB (current) ********************************************************************************************************************************** @@ -279,69 +283,69 @@ Memory could be reduced to 0.96 Mwords without degradation in triples - Integral transformation finished. Total CPU: 0.01 sec, npass= 1 Memory used: 0.66 MW + Integral transformation finished. Total CPU: 0.02 sec, npass= 1 Memory used: 0.66 MW - Reference energy: -115.04919501 + Reference energy: -115.04919522 - MP2 singlet pair energy: -0.21854411 - MP2 triplet pair energy: -0.11981151 - MP2 correlation energy: -0.33835563 - MP2 total energy: -115.38755063 + MP2 singlet pair energy: -0.21854404 + MP2 triplet pair energy: -0.11981153 + MP2 correlation energy: -0.33835557 + MP2 total energy: -115.38755079 - SCS-MP2 correlation energy: -0.33680232 (PS= 1.200000 PT= 0.333333) - SCS-MP2 total energy: -115.38599733 + SCS-MP2 correlation energy: -0.33680224 (PS= 1.200000 PT= 0.333333) + SCS-MP2 total energy: -115.38599746 ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME - 1 1.10721517 -0.36115675 -115.41035175 -0.02280112 -0.01413603 0.91D-03 0.17D-02 1 1 0.06 - 2 1.11571956 -0.36309662 -115.41229162 -0.00193987 -0.00923594 0.20D-04 0.16D-03 2 2 0.10 - 3 1.11759145 -0.36322331 -115.41241832 -0.00012669 -0.00119879 0.95D-05 0.85D-05 3 3 0.14 - 4 1.11810396 -0.36322183 -115.41241684 0.00000148 -0.00025391 0.33D-06 0.67D-06 4 4 0.17 - 5 1.11820153 -0.36322222 -115.41241722 -0.00000039 -0.00003587 0.98D-07 0.49D-07 5 5 0.21 - 6 1.11822044 -0.36322087 -115.41241587 0.00000135 -0.00000434 0.16D-07 0.40D-08 6 6 0.25 - 7 1.11822515 -0.36322045 -115.41241546 0.00000042 -0.00000035 0.20D-08 0.71D-09 6 1 0.29 - 8 1.11822640 -0.36322055 -115.41241556 -0.00000010 0.00000074 0.25D-09 0.71D-10 6 3 0.33 - 9 1.11822746 -0.36322043 -115.41241543 0.00000012 -0.00000038 0.12D-10 0.10D-10 6 2 0.37 - 10 1.11822738 -0.36322043 -115.41241544 -0.00000000 0.00000007 0.11D-11 0.86D-12 6 5 0.40 - 11 1.11822741 -0.36322043 -115.41241543 0.00000000 -0.00000000 0.19D-12 0.49D-13 6 4 0.44 - 12 1.11822740 -0.36322043 -115.41241544 -0.00000000 0.00000001 0.18D-13 0.98D-14 6 1 0.48 - 13 1.11822740 -0.36322043 -115.41241544 -0.00000000 -0.00000000 0.23D-14 0.92D-15 6 6 0.52 - 14 1.11822740 -0.36322043 -115.41241544 0.00000000 -0.00000000 0.22D-15 0.12D-15 6 3 0.56 - 15 1.11822740 -0.36322043 -115.41241544 -0.00000000 -0.00000000 0.24D-16 0.16D-16 6 2 0.60 - 16 1.11822740 -0.36322043 -115.41241544 -0.00000000 -0.00000000 0.55D-17 0.16D-17 6 5 0.63 - 17 1.11822740 -0.36322043 -115.41241544 -0.00000000 -0.00000000 0.53D-18 0.25D-18 6 4 0.67 - 18 1.11822740 -0.36322043 -115.41241544 0.00000000 -0.00000000 0.84D-19 0.42D-19 6 1 0.71 - 19 1.11822740 -0.36322043 -115.41241544 -0.00000000 -0.00000000 0.99D-20 0.42D-20 6 6 0.75 - 20 1.11822740 -0.36322043 -115.41241544 0.00000000 0.00000000 0.15D-20 0.57D-21 6 3 0.79 - - Norm of t1 vector: 0.04159862 S-energy: -0.00000000 T1 diagnostic: 0.00786140 - D1 diagnostic: 0.01744285 - - - Total CPU time for triples: 0.20 sec + 1 1.10721511 -0.36115671 -115.41035193 -0.02280114 -0.01413606 0.91D-03 0.17D-02 1 1 0.07 + 2 1.11571949 -0.36309657 -115.41229179 -0.00193987 -0.00923593 0.20D-04 0.16D-03 2 2 0.12 + 3 1.11759137 -0.36322327 -115.41241849 -0.00012669 -0.00119879 0.95D-05 0.85D-05 3 3 0.17 + 4 1.11810387 -0.36322179 -115.41241701 0.00000148 -0.00025391 0.33D-06 0.67D-06 4 4 0.22 + 5 1.11820144 -0.36322217 -115.41241739 -0.00000039 -0.00003587 0.98D-07 0.49D-07 5 5 0.27 + 6 1.11822035 -0.36322083 -115.41241605 0.00000135 -0.00000434 0.16D-07 0.40D-08 6 6 0.32 + 7 1.11822506 -0.36322041 -115.41241563 0.00000042 -0.00000035 0.20D-08 0.71D-09 6 1 0.37 + 8 1.11822632 -0.36322051 -115.41241573 -0.00000010 0.00000074 0.25D-09 0.71D-10 6 3 0.42 + 9 1.11822737 -0.36322039 -115.41241560 0.00000012 -0.00000038 0.12D-10 0.10D-10 6 2 0.47 + 10 1.11822730 -0.36322039 -115.41241561 -0.00000000 0.00000007 0.11D-11 0.86D-12 6 5 0.51 + 11 1.11822733 -0.36322039 -115.41241560 0.00000000 -0.00000000 0.19D-12 0.49D-13 6 4 0.56 + 12 1.11822731 -0.36322039 -115.41241561 -0.00000000 0.00000001 0.18D-13 0.98D-14 6 1 0.61 + 13 1.11822731 -0.36322039 -115.41241561 -0.00000000 -0.00000000 0.23D-14 0.92D-15 6 6 0.66 + 14 1.11822731 -0.36322039 -115.41241561 0.00000000 -0.00000000 0.22D-15 0.12D-15 6 3 0.71 + 15 1.11822731 -0.36322039 -115.41241561 -0.00000000 -0.00000000 0.24D-16 0.16D-16 6 2 0.76 + 16 1.11822731 -0.36322039 -115.41241561 -0.00000000 -0.00000000 0.55D-17 0.16D-17 6 5 0.81 + 17 1.11822731 -0.36322039 -115.41241561 -0.00000000 -0.00000000 0.53D-18 0.25D-18 6 4 0.86 + 18 1.11822731 -0.36322039 -115.41241561 0.00000000 -0.00000000 0.84D-19 0.42D-19 6 1 0.90 + 19 1.11822731 -0.36322039 -115.41241561 -0.00000000 -0.00000000 0.99D-20 0.42D-20 6 6 0.95 + 20 1.11822731 -0.36322039 -115.41241561 0.00000000 0.00000000 0.15D-20 0.57D-21 6 3 1.00 + + Norm of t1 vector: 0.04159845 S-energy: -0.00000000 T1 diagnostic: 0.00786137 + D1 diagnostic: 0.01744239 + + + Total CPU time for triples: 0.25 sec RESULTS ======= - Reference energy -115.049195005090 - CCSD singlet pair energy -0.254461833311 - CCSD triplet pair energy -0.108758598139 - CCSD correlation energy -0.363220431450 + Reference energy -115.049195219677 + CCSD singlet pair energy -0.254461734175 + CCSD triplet pair energy -0.108758653023 + CCSD correlation energy -0.363220387198 - Triples (T) contribution -0.007725812660 - Total correlation energy -0.370946244110 + Triples (T) contribution -0.007725799453 + Total correlation energy -0.370946186651 - CCSD total energy -115.412415436540 - CCSD[T] energy -115.420430525799 - CCSD-T energy -115.419991724923 - !CCSD(T) total energy -115.420141249200 + CCSD total energy -115.412415606875 + CCSD[T] energy -115.420430681625 + CCSD-T energy -115.419991882865 + !CCSD(T) total energy -115.420141406328 Timing summary (sec): STEP CPU(USER) SYS CPU(TOT) WALL - Transformation 0.02 0.00 0.02 0.02 - CCSD iterations 0.77 0.04 0.81 0.85 - Triples 0.20 0.01 0.21 0.21 + Transformation 0.02 0.00 0.02 0.03 + CCSD iterations 0.98 0.07 1.05 1.07 + Triples 0.25 0.01 0.26 0.25 Program statistics: @@ -363,13 +367,13 @@ GEOM BASIS RHF PROGRAMS * TOTAL CCSD(T) RHF INT - CPU TIMES * 1.29 1.00 0.08 0.17 - REAL TIME * 4.34 SEC + CPU TIMES * 1.73 1.27 0.12 0.28 + REAL TIME * 2.08 SEC DISK USED * 25.66 MB GA USED * 0.00 MB (max) 0.00 MB (current) ********************************************************************************************************************************** CCSD(T) RHF-SCF - -115.42014125 -115.04919501 + -115.42014141 -115.04919522 ********************************************************************************************************************************** Variable memory released diff --git a/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/65/input.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/65/input.dat new file mode 100644 index 00000000..15d11fe5 --- /dev/null +++ b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/65/input.dat @@ -0,0 +1,20 @@ +*** Optimization of min3 +memory,1000,m +gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 +geomtyp=xyz + + bohr + geometry = { + 6 + arbitrary comment + C -1.3756331552 -0.0234214543 0.0027220331 + O 1.3080854563 0.1201550709 -0.0009065329 + H -2.0861052048 1.9113712216 -0.0010082455 + H -2.1064828614 -0.9779759030 1.6823977587 + H -2.1062866366 -0.9773938535 -1.6834123226 + H 1.9426982417 -1.5828672017 0.0001988992 +} + +basis=cc-pvdz +{rhf;maxit,200} +{ccsd(t);maxit,200} diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/64/output.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/65/output.dat similarity index 100% rename from Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/64/output.dat rename to examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/65/output.dat diff --git a/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/66/input.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/66/input.dat new file mode 100644 index 00000000..51297079 --- /dev/null +++ b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/66/input.dat @@ -0,0 +1,20 @@ +*** Optimization of min3 +memory,1000,m +gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 +geomtyp=xyz + + bohr + geometry = { + 6 + arbitrary comment + C -1.3785426120 -0.0244565290 -0.0027262326 + O 1.3078920990 0.1179100309 0.0008960842 + H -2.0777602296 1.9112664762 0.0008502749 + H -2.1151539194 -0.9783014971 1.6825498097 + H -2.1153506176 -0.9791335311 -1.6813931434 + H 1.9551911196 -1.5774170699 -0.0001852028 +} + +basis=cc-pvdz +{rhf;maxit,200} +{ccsd(t);maxit,200} diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/67/output.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/66/output.dat similarity index 100% rename from Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/67/output.dat rename to examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/66/output.dat diff --git a/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/67/input.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/67/input.dat new file mode 100644 index 00000000..73473281 --- /dev/null +++ b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/67/input.dat @@ -0,0 +1,20 @@ +*** Optimization of min3 +memory,1000,m +gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 +geomtyp=xyz + + bohr + geometry = { + 6 + arbitrary comment + C -1.3716031906 -0.0241091124 0.0027189057 + O 1.3041342891 0.1234573628 -0.0009092933 + H -2.0779627046 1.9079412717 -0.0010037281 + H -2.1028089238 -0.9802422353 1.6813970092 + H -2.1026230071 -0.9796617172 -1.6824172509 + H 1.9271393770 -1.5775176895 0.0002059475 +} + +basis=cc-pvdz +{rhf;maxit,200} +{ccsd(t);maxit,200} diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/66/output.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/67/output.dat similarity index 55% rename from Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/66/output.dat rename to examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/67/output.dat index 999d118e..d75fc365 100644 --- a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/66/output.dat +++ b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/67/output.dat @@ -1,8 +1,8 @@ - Primary working directories : /tmp/795519.66.gen4.q - Secondary working directories : /tmp/795519.66.gen4.q + Primary working directories : /tmp/601555.67.gen6.q + Secondary working directories : /tmp/601555.67.gen6.q Wavefunction directory : /home/vulcan/mel64643/wfu/ - Main file repository : /tmp/795519.66.gen4.q/ + Main file repository : /tmp/601555.67.gen6.q/ ARCHNAME : Linux/x86_64 FC : /opt/intel/compilers_and_libraries_2016.1.150/linux/bin/intel64/ifort @@ -11,7 +11,7 @@ id : ccgc Nodes nprocs - n046 1 + n079 1 ga_uses_ma=false, calling ma_init with nominal heap. GA-space will be limited to 8.0 MW (determined by -G option) @@ -27,21 +27,21 @@ geometry = { 6 arbitrary comment - C -1.3715899971 -0.0241052089 -0.0027181986 - O 1.3041327272 0.1234560991 0.0009098822 - H -2.0779668149 1.9079399206 0.0008439623 - H -2.1026341594 -0.9795311881 1.6824881873 - H -2.1028054077 -0.9803741668 -1.6813236669 - H 1.9271394918 -1.5775175759 -0.0002085763 + C -1.3716031906 -0.0241091124 0.0027189057 + O 1.3041342891 0.1234573628 -0.0009092933 + H -2.0779627046 1.9079412717 -0.0010037281 + H -2.1028089238 -0.9802422353 1.6813970092 + H -2.1026230071 -0.9796617172 -1.6824172509 + H 1.9271393770 -1.5775176895 0.0002059475 } basis=cc-pvdz {rhf;maxit,200} {ccsd(t);maxit,200} - Variables initialized (661), CPU time= 0.00 sec + Variables initialized (661), CPU time= 0.01 sec Commands initialized (458), CPU time= 0.00 sec, 486 directives. - Default parameters read. Elapsed time= 0.06 sec + Default parameters read. Elapsed time= 0.04 sec Checking input... Passed @@ -56,7 +56,7 @@ ********************************************************************************************************************************** LABEL * Optimization of min3 - Linux-4.4.3/n046(x86_64) 64 bit mpp version DATE: 24-Oct-22 TIME: 15:42:06 + Linux-4.4.3/n079(x86_64) 64 bit mpp version DATE: 06-Nov-21 TIME: 15:39:16 ********************************************************************************************************************************** SHA1: 9e8077add272b0f3cad6f7df79ec5211205f459d @@ -111,23 +111,23 @@ NR ATOM CHARGE X Y Z - 1 C 6.00 -1.371589997 -0.024105209 -0.002718199 - 2 O 8.00 1.304132727 0.123456099 0.000909882 - 3 H 1.00 -2.077966815 1.907939921 0.000843962 - 4 H 1.00 -2.102634159 -0.979531188 1.682488187 - 5 H 1.00 -2.102805408 -0.980374167 -1.681323667 - 6 H 1.00 1.927139492 -1.577517576 -0.000208576 + 1 C 6.00 -1.371603191 -0.024109112 0.002718906 + 2 O 8.00 1.304134289 0.123457363 -0.000909293 + 3 H 1.00 -2.077962705 1.907941272 -0.001003728 + 4 H 1.00 -2.102808924 -0.980242235 1.681397009 + 5 H 1.00 -2.102623007 -0.979661717 -1.682417251 + 6 H 1.00 1.927139377 -1.577517690 0.000205948 Bond lengths in Bohr (Angstrom) - 1-2 2.679790962 1-3 2.057128892 1-4 2.070551842 1-5 2.065633708 2-6 1.811477332 - ( 1.418084302) ( 1.088585726) ( 1.095688845) ( 1.093086280) ( 0.958592518) + 1-2 2.679805980 1-3 2.057128170 1-4 2.065626430 1-5 2.070544522 2-6 1.811478046 + ( 1.418092249) ( 1.088585344) ( 1.093082429) ( 1.095684971) ( 0.958592897) Bond angles - 1-2-6 106.95937232 2-1-3 106.92622015 2-1-4 112.13796496 2-1-5 112.33648937 + 1-2-6 106.95921477 2-1-3 106.92561557 2-1-4 112.33610752 2-1-5 112.13757475 - 3-1-4 108.10336507 3-1-5 108.33949159 4-1-5 108.83213728 + 3-1-4 108.34001569 3-1-5 108.10357013 4-1-5 108.83281447 NUCLEAR CHARGE: 18 NUMBER OF PRIMITIVE AOS: 82 @@ -137,7 +137,7 @@ NUMBER OF VALENCE ORBITALS: 12 ( 12A ) - NUCLEAR REPULSION ENERGY 40.36681195 + NUCLEAR REPULSION ENERGY 40.36672921 Eigenvalues of metric @@ -158,7 +158,7 @@ Memory used in sort: 1.25 MW - SORT1 READ 832256. AND WROTE 682150. INTEGRALS IN 2 RECORDS. CPU TIME: 0.01 SEC, REAL TIME: 0.01 SEC + SORT1 READ 832256. AND WROTE 682150. INTEGRALS IN 2 RECORDS. CPU TIME: 0.00 SEC, REAL TIME: 0.01 SEC SORT2 READ 682150. AND WROTE 692076. INTEGRALS IN 26 RECORDS. CPU TIME: 0.02 SEC, REAL TIME: 0.02 SEC FILE SIZES: FILE 1: 8.4 MBYTE, FILE 4: 8.4 MBYTE, TOTAL: 16.8 MBYTE @@ -174,8 +174,8 @@ T V H0 H01 AOSYM SMH MOLCAS ERIS OPER PROGRAMS * TOTAL INT - CPU TIMES * 0.21 0.18 - REAL TIME * 0.43 SEC + CPU TIMES * 0.19 0.15 + REAL TIME * 0.37 SEC DISK USED * 24.23 MB GA USED * 0.00 MB (max) 0.00 MB (current) ********************************************************************************************************************************** @@ -197,41 +197,48 @@ Molecular orbital dump at record 2100.2 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS - 1 0.000D+00 0.000D+00 -115.01427527 164.493462 -0.49511 -0.90161 -0.00090 0 - 2 0.000D+00 0.110D-01 -115.04267349 162.275872 -0.31615 -0.53563 -0.00132 1 - 3 0.205D-01 0.529D-02 -115.04868612 163.299090 -0.39970 -0.61117 -0.00173 2 - 4 0.638D-02 0.112D-02 -115.04914958 163.142874 -0.38954 -0.60006 -0.00188 3 - 5 0.204D-02 0.202D-03 -115.04917061 163.149372 -0.39238 -0.59579 -0.00195 4 - 6 0.433D-03 0.355D-04 -115.04917140 163.149508 -0.39270 -0.59559 -0.00197 5 - 7 0.930D-04 0.737D-05 -115.04917144 163.148324 -0.39283 -0.59542 -0.00197 6 - 8 0.150D-04 0.237D-05 -115.04917144 163.148707 -0.39287 -0.59540 -0.00197 7 - 9 0.503D-05 0.492D-06 -115.04917144 163.148666 -0.39288 -0.59540 -0.00197 6 - 10 0.141D-05 0.877D-07 -115.04917144 163.148664 -0.39289 -0.59540 -0.00197 6 - 11 0.235D-06 0.327D-07 -115.04917144 163.148670 -0.39289 -0.59540 -0.00197 6 - 12 0.587D-07 0.137D-07 -115.04917144 163.148668 -0.39289 -0.59540 -0.00197 7 - 13 0.256D-07 0.300D-08 -115.04917144 163.148668 -0.39289 -0.59540 -0.00197 7 - 14 0.750D-08 0.651D-09 -115.04917144 163.148668 -0.39289 -0.59540 -0.00197 7 - 15 0.167D-08 0.150D-09 -115.04917144 163.148668 -0.39289 -0.59540 -0.00197 7 - 16 0.334D-09 0.453D-10 -115.04917144 163.148668 -0.39289 -0.59540 -0.00197 7 - 17 0.879D-10 0.164D-10 -115.04917144 163.148668 -0.39289 -0.59540 -0.00197 7 - 18 0.419D-10 0.307D-11 -115.04917144 163.148668 -0.39289 -0.59540 -0.00197 7 - 19 0.713D-11 0.755D-12 -115.04917144 163.148668 -0.39289 -0.59540 -0.00197 7 - 20 0.184D-11 0.304D-12 -115.04917144 163.148668 -0.39289 -0.59540 -0.00197 0 + 1 0.000D+00 0.000D+00 -115.01427492 164.493321 -0.49512 -0.90161 0.00089 0 + 2 0.000D+00 0.110D-01 -115.04267319 162.275728 -0.31616 -0.53563 0.00131 1 + 3 0.205D-01 0.529D-02 -115.04868591 163.298948 -0.39972 -0.61118 0.00173 2 + 4 0.638D-02 0.112D-02 -115.04914937 163.142734 -0.38955 -0.60006 0.00188 3 + 5 0.204D-02 0.202D-03 -115.04917040 163.149231 -0.39240 -0.59579 0.00195 4 + 6 0.433D-03 0.355D-04 -115.04917119 163.149367 -0.39271 -0.59559 0.00196 5 + 7 0.930D-04 0.737D-05 -115.04917123 163.148184 -0.39285 -0.59542 0.00196 6 + 8 0.150D-04 0.237D-05 -115.04917123 163.148567 -0.39288 -0.59540 0.00196 7 + 9 0.503D-05 0.492D-06 -115.04917123 163.148525 -0.39290 -0.59540 0.00196 6 + 10 0.141D-05 0.877D-07 -115.04917123 163.148524 -0.39290 -0.59540 0.00196 6 + 11 0.235D-06 0.327D-07 -115.04917123 163.148530 -0.39290 -0.59540 0.00196 6 + 12 0.587D-07 0.137D-07 -115.04917123 163.148528 -0.39290 -0.59540 0.00196 7 + 13 0.256D-07 0.300D-08 -115.04917123 163.148528 -0.39290 -0.59540 0.00196 7 + 14 0.750D-08 0.651D-09 -115.04917123 163.148528 -0.39290 -0.59540 0.00196 7 + 15 0.167D-08 0.150D-09 -115.04917123 163.148528 -0.39290 -0.59540 0.00196 7 + 16 0.334D-09 0.453D-10 -115.04917123 163.148528 -0.39290 -0.59540 0.00196 7 + 17 0.879D-10 0.164D-10 -115.04917123 163.148528 -0.39290 -0.59540 0.00196 7 + 18 0.419D-10 0.307D-11 -115.04917123 163.148528 -0.39290 -0.59540 0.00196 7 + 19 0.712D-11 0.754D-12 -115.04917123 163.148528 -0.39290 -0.59540 0.00196 7 + 20 0.182D-11 0.331D-12 -115.04917123 163.148528 -0.39290 -0.59540 0.00196 7 + 21 0.598D-12 0.110D-12 -115.04917123 163.148528 -0.39290 -0.59540 0.00196 7 + 22 0.232D-12 0.367D-13 -115.04917123 163.148528 -0.39290 -0.59540 0.00196 7 + 23 0.907D-13 0.187D-13 -115.04917123 163.148528 -0.39290 -0.59540 0.00196 8 + 24 0.418D-13 0.104D-13 -115.04917123 163.148528 -0.39290 -0.59540 0.00196 8 + 25 0.230D-13 0.114D-13 -115.04917123 163.148528 -0.39290 -0.59540 0.00196 9 + 26 0.139D-13 0.922D-14 -115.04917123 163.148528 -0.39290 -0.59540 0.00196 9 + 27 0.111D-13 0.599D-14 -115.04917123 163.148528 -0.39290 -0.59540 0.00196 0 Final occupancy: 9 - !RHF STATE 1.1 Energy -115.049171438697 - Nuclear energy 40.36681195 - One-electron energy -236.99031760 - Two-electron energy 81.57433422 - Virial quotient -1.00083686 - !RHF STATE 1.1 Dipole moment -0.39288709 -0.59539727 -0.00196994 - Dipole moment /Debye -0.99855396 -1.51324978 -0.00500676 + !RHF STATE 1.1 Energy -115.049171228900 + Nuclear energy 40.36672921 + One-electron energy -236.99016438 + Two-electron energy 81.57426394 + Virial quotient -1.00083688 + !RHF STATE 1.1 Dipole moment -0.39290130 -0.59539959 0.00196431 + Dipole moment /Debye -0.99859008 -1.51325569 0.00499246 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 - -20.550034 -11.274310 -1.351435 -0.921175 -0.683637 -0.614431 -0.585427 -0.497367 -0.443008 0.184470 + -20.550034 -11.274310 -1.351431 -0.921176 -0.683635 -0.614432 -0.585424 -0.497368 -0.443009 0.184470 11.1 0.224813 @@ -248,8 +255,8 @@ GEOM BASIS RHF PROGRAMS * TOTAL RHF INT - CPU TIMES * 0.31 0.10 0.18 - REAL TIME * 0.57 SEC + CPU TIMES * 0.28 0.09 0.15 + REAL TIME * 0.52 SEC DISK USED * 24.23 MB GA USED * 0.00 MB (max) 0.00 MB (current) ********************************************************************************************************************************** @@ -283,67 +290,67 @@ Integral transformation finished. Total CPU: 0.02 sec, npass= 1 Memory used: 0.66 MW - Reference energy: -115.04917144 + Reference energy: -115.04917123 - MP2 singlet pair energy: -0.21857533 - MP2 triplet pair energy: -0.11984275 - MP2 correlation energy: -0.33841808 - MP2 total energy: -115.38758952 + MP2 singlet pair energy: -0.21857541 + MP2 triplet pair energy: -0.11984273 + MP2 correlation energy: -0.33841814 + MP2 total energy: -115.38758937 - SCS-MP2 correlation energy: -0.33685922 (PS= 1.200000 PT= 0.333333) - SCS-MP2 total energy: -115.38603066 + SCS-MP2 correlation energy: -0.33685930 (PS= 1.200000 PT= 0.333333) + SCS-MP2 total energy: -115.38603053 ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME - 1 1.10723117 -0.36121297 -115.41038440 -0.02279489 -0.01412927 0.91D-03 0.17D-02 1 1 0.05 - 2 1.11573488 -0.36315310 -115.41232454 -0.00194014 -0.00923701 0.20D-04 0.16D-03 2 2 0.09 - 3 1.11760570 -0.36327952 -115.41245096 -0.00012642 -0.00119884 0.94D-05 0.85D-05 3 3 0.12 - 4 1.11811724 -0.36327814 -115.41244958 0.00000138 -0.00025364 0.32D-06 0.67D-06 4 4 0.16 - 5 1.11821419 -0.36327856 -115.41245000 -0.00000042 -0.00003573 0.97D-07 0.48D-07 5 5 0.20 - 6 1.11823287 -0.36327722 -115.41244866 0.00000134 -0.00000431 0.15D-07 0.40D-08 6 6 0.24 - 7 1.11823751 -0.36327681 -115.41244825 0.00000041 -0.00000035 0.20D-08 0.70D-09 6 1 0.28 - 8 1.11823875 -0.36327691 -115.41244835 -0.00000010 0.00000074 0.25D-09 0.70D-10 6 3 0.32 - 9 1.11823980 -0.36327679 -115.41244823 0.00000012 -0.00000038 0.12D-10 0.10D-10 6 2 0.36 - 10 1.11823973 -0.36327679 -115.41244823 -0.00000000 0.00000007 0.11D-11 0.85D-12 6 5 0.40 - 11 1.11823976 -0.36327679 -115.41244823 0.00000000 -0.00000000 0.18D-12 0.49D-13 6 4 0.44 - 12 1.11823974 -0.36327679 -115.41244823 -0.00000000 0.00000001 0.18D-13 0.96D-14 6 1 0.48 - 13 1.11823974 -0.36327679 -115.41244823 -0.00000000 -0.00000000 0.23D-14 0.90D-15 6 6 0.51 - 14 1.11823974 -0.36327679 -115.41244823 0.00000000 -0.00000000 0.22D-15 0.12D-15 6 3 0.56 - 15 1.11823975 -0.36327679 -115.41244823 -0.00000000 -0.00000000 0.24D-16 0.16D-16 6 2 0.59 - 16 1.11823974 -0.36327679 -115.41244823 -0.00000000 -0.00000000 0.54D-17 0.16D-17 6 5 0.63 - 17 1.11823974 -0.36327679 -115.41244823 -0.00000000 -0.00000000 0.52D-18 0.24D-18 6 4 0.67 - 18 1.11823974 -0.36327679 -115.41244823 0.00000000 -0.00000000 0.82D-19 0.41D-19 6 1 0.71 - 19 1.11823974 -0.36327679 -115.41244823 -0.00000000 -0.00000000 0.97D-20 0.42D-20 6 6 0.75 - 20 1.11823974 -0.36327679 -115.41244823 0.00000000 0.00000000 0.15D-20 0.56D-21 6 3 0.78 - - Norm of t1 vector: 0.04154597 S-energy: -0.00000000 T1 diagnostic: 0.00785145 - D1 diagnostic: 0.01737948 - - - Total CPU time for triples: 0.21 sec + 1 1.10723123 -0.36121301 -115.41038424 -0.02279487 -0.01412924 0.91D-03 0.17D-02 1 1 0.04 + 2 1.11573496 -0.36315315 -115.41232438 -0.00194014 -0.00923702 0.20D-04 0.16D-03 2 2 0.08 + 3 1.11760579 -0.36327957 -115.41245080 -0.00012642 -0.00119885 0.94D-05 0.85D-05 3 3 0.11 + 4 1.11811733 -0.36327819 -115.41244942 0.00000138 -0.00025364 0.32D-06 0.67D-06 4 4 0.14 + 5 1.11821428 -0.36327861 -115.41244983 -0.00000042 -0.00003573 0.97D-07 0.48D-07 5 5 0.18 + 6 1.11823296 -0.36327727 -115.41244850 0.00000134 -0.00000431 0.15D-07 0.40D-08 6 6 0.21 + 7 1.11823760 -0.36327686 -115.41244809 0.00000041 -0.00000035 0.20D-08 0.70D-09 6 1 0.24 + 8 1.11823884 -0.36327696 -115.41244819 -0.00000010 0.00000074 0.25D-09 0.70D-10 6 3 0.28 + 9 1.11823989 -0.36327684 -115.41244807 0.00000012 -0.00000038 0.12D-10 0.10D-10 6 2 0.31 + 10 1.11823981 -0.36327684 -115.41244807 -0.00000000 0.00000007 0.11D-11 0.85D-12 6 5 0.34 + 11 1.11823985 -0.36327684 -115.41244807 0.00000000 -0.00000000 0.18D-12 0.49D-13 6 4 0.37 + 12 1.11823983 -0.36327684 -115.41244807 -0.00000000 0.00000001 0.18D-13 0.96D-14 6 1 0.40 + 13 1.11823983 -0.36327684 -115.41244807 -0.00000000 -0.00000000 0.23D-14 0.90D-15 6 6 0.44 + 14 1.11823983 -0.36327684 -115.41244807 0.00000000 -0.00000000 0.22D-15 0.12D-15 6 3 0.47 + 15 1.11823983 -0.36327684 -115.41244807 -0.00000000 -0.00000000 0.24D-16 0.16D-16 6 2 0.50 + 16 1.11823983 -0.36327684 -115.41244807 -0.00000000 -0.00000000 0.54D-17 0.16D-17 6 5 0.53 + 17 1.11823983 -0.36327684 -115.41244807 -0.00000000 -0.00000000 0.52D-18 0.24D-18 6 4 0.56 + 18 1.11823983 -0.36327684 -115.41244807 0.00000000 -0.00000000 0.83D-19 0.41D-19 6 1 0.59 + 19 1.11823983 -0.36327684 -115.41244807 -0.00000000 -0.00000000 0.97D-20 0.42D-20 6 6 0.63 + 20 1.11823983 -0.36327684 -115.41244807 0.00000000 0.00000000 0.15D-20 0.56D-21 6 3 0.66 + + Norm of t1 vector: 0.04154614 S-energy: -0.00000000 T1 diagnostic: 0.00785148 + D1 diagnostic: 0.01737994 + + + Total CPU time for triples: 0.17 sec RESULTS ======= - Reference energy -115.049171438696 - CCSD singlet pair energy -0.254493646354 - CCSD triplet pair energy -0.108783147378 - CCSD correlation energy -0.363276793732 + Reference energy -115.049171228900 + CCSD singlet pair energy -0.254493746771 + CCSD triplet pair energy -0.108783092833 + CCSD correlation energy -0.363276839604 - Triples (T) contribution -0.007728272169 - Total correlation energy -0.371005065901 + Triples (T) contribution -0.007728285425 + Total correlation energy -0.371005125029 - CCSD total energy -115.412448232428 - CCSD[T] energy -115.420465328348 - CCSD-T energy -115.420027128250 - !CCSD(T) total energy -115.420176504597 + CCSD total energy -115.412448068505 + CCSD[T] energy -115.420465178973 + CCSD-T energy -115.420026976767 + !CCSD(T) total energy -115.420176353929 Timing summary (sec): STEP CPU(USER) SYS CPU(TOT) WALL - Transformation 0.02 0.01 0.03 0.02 - CCSD iterations 0.76 0.06 0.82 0.87 - Triples 0.21 0.00 0.21 0.22 + Transformation 0.02 0.00 0.02 0.02 + CCSD iterations 0.64 0.05 0.69 0.71 + Triples 0.17 0.00 0.17 0.17 Program statistics: @@ -365,13 +372,13 @@ GEOM BASIS RHF PROGRAMS * TOTAL CCSD(T) RHF INT - CPU TIMES * 1.31 1.00 0.10 0.18 - REAL TIME * 1.70 SEC + CPU TIMES * 1.11 0.83 0.09 0.15 + REAL TIME * 1.44 SEC DISK USED * 25.66 MB GA USED * 0.00 MB (max) 0.00 MB (current) ********************************************************************************************************************************** CCSD(T) RHF-SCF - -115.42017650 -115.04917144 + -115.42017635 -115.04917123 ********************************************************************************************************************************** Variable memory released diff --git a/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/68/input.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/68/input.dat new file mode 100644 index 00000000..13100fd7 --- /dev/null +++ b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/68/input.dat @@ -0,0 +1,20 @@ +*** Optimization of min3 +memory,1000,m +gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 +geomtyp=xyz + + bohr + geometry = { + 6 + arbitrary comment + C -1.3750737175 -0.0242785940 0.0011363070 + O 1.3060142553 0.1206932624 0.0042807286 + H -2.0778678258 1.9096109845 -0.0021067299 + H -2.1083790230 -0.9787051339 1.6819252960 + H -2.1095946672 -0.9799702453 -1.6819510182 + H 1.9411768182 -1.5774823937 -0.0032929935 +} + +basis=cc-pvdz +{rhf;maxit,200} +{ccsd(t);maxit,200} diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/68/output.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/68/output.dat similarity index 100% rename from Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/68/output.dat rename to examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/68/output.dat diff --git a/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/69/input.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/69/input.dat new file mode 100644 index 00000000..2a593ca7 --- /dev/null +++ b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/69/input.dat @@ -0,0 +1,20 @@ +*** Optimization of min3 +memory,1000,m +gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 +geomtyp=xyz + + bohr + geometry = { + 6 + arbitrary comment + C -1.3750737079 -0.0242785956 -0.0011356070 + O 1.3060142515 0.1206932484 -0.0042801285 + H -2.0778677778 1.9096111201 0.0019469099 + H -2.1096017234 -0.9798390679 1.6820231996 + H -2.1083720199 -0.9788364364 -1.6818531574 + H 1.9411768174 -1.5774823886 0.0032903734 +} + +basis=cc-pvdz +{rhf;maxit,200} +{ccsd(t);maxit,200} diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/69/output.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/69/output.dat similarity index 100% rename from Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/69/output.dat rename to examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/69/output.dat diff --git a/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/7/input.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/7/input.dat new file mode 100644 index 00000000..0310fb25 --- /dev/null +++ b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/7/input.dat @@ -0,0 +1,20 @@ +*** Optimization of min3 +memory,1000,m +gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 +geomtyp=xyz + + bohr + geometry = { + 6 + arbitrary comment + C -1.3758712299 -0.0217799309 0.0027208554 + O 1.3060695137 0.1199277025 -0.0009012481 + H -2.0777736710 1.9093689862 -0.0010009803 + H -2.1087791763 -0.9804075104 1.6812166106 + H -2.1085792986 -0.9798427908 -1.6822365244 + H 1.9412097021 -1.5773985766 0.0001928769 +} + +basis=cc-pvdz +{rhf;maxit,200} +{ccsd(t);maxit,200} diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/7/output.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/7/output.dat similarity index 100% rename from Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/7/output.dat rename to examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/7/output.dat diff --git a/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/70/input.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/70/input.dat new file mode 100644 index 00000000..fcd06b2d --- /dev/null +++ b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/70/input.dat @@ -0,0 +1,20 @@ +*** Optimization of min3 +memory,1000,m +gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 +geomtyp=xyz + + bohr + geometry = { + 6 + arbitrary comment + C -1.3750298208 -0.0232113605 0.0011395713 + O 1.3042807484 0.1253061587 0.0042947397 + H -2.0765174001 1.9092844565 -0.0021097773 + H -2.1087127360 -0.9795137037 1.6818079701 + H -2.1099101674 -0.9807917090 -1.6818279419 + H 1.9421652159 -1.5812059620 -0.0033129719 +} + +basis=cc-pvdz +{rhf;maxit,200} +{ccsd(t);maxit,200} diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/70/output.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/70/output.dat similarity index 100% rename from Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/70/output.dat rename to examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/70/output.dat diff --git a/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/71/input.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/71/input.dat new file mode 100644 index 00000000..cf108f7e --- /dev/null +++ b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/71/input.dat @@ -0,0 +1,20 @@ +*** Optimization of min3 +memory,1000,m +gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 +geomtyp=xyz + + bohr + geometry = { + 6 + arbitrary comment + C -1.3751160887 -0.0253441709 -0.0011323300 + O 1.3077444364 0.1160802249 -0.0042660777 + H -2.0792191123 1.9099381309 0.0019438846 + H -2.1092824568 -0.9790182475 1.6821442280 + H -2.1080344034 -0.9780285784 -1.6819684833 + H 1.9401834649 -1.5737594791 0.0032703684 +} + +basis=cc-pvdz +{rhf;maxit,200} +{ccsd(t);maxit,200} diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/71/output.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/71/output.dat similarity index 100% rename from Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/71/output.dat rename to examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/71/output.dat diff --git a/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/72/input.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/72/input.dat new file mode 100644 index 00000000..e87d25ca --- /dev/null +++ b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/72/input.dat @@ -0,0 +1,20 @@ +*** Optimization of min3 +memory,1000,m +gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 +geomtyp=xyz + + bohr + geometry = { + 6 + arbitrary comment + C -1.3756641065 -0.0241932757 0.0011357697 + O 1.3125713997 0.1228803594 0.0042906782 + H -2.0783563577 1.9088817323 -0.0021089977 + H -2.1101195040 -0.9793412801 1.6804301712 + H -2.1113340471 -0.9806116873 -1.6804542832 + H 1.9391784555 -1.5777479686 -0.0033017482 +} + +basis=cc-pvdz +{rhf;maxit,200} +{ccsd(t);maxit,200} diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/72/output.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/72/output.dat similarity index 100% rename from Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/72/output.dat rename to examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/72/output.dat diff --git a/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/73/input.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/73/input.dat new file mode 100644 index 00000000..a1984a07 --- /dev/null +++ b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/73/input.dat @@ -0,0 +1,20 @@ +*** Optimization of min3 +memory,1000,m +gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 +geomtyp=xyz + + bohr + geometry = { + 6 + arbitrary comment + C -1.3744803585 -0.0243711047 -0.0011361076 + O 1.2994592823 0.1184931788 -0.0042700895 + H -2.0773645326 1.9103374339 0.0019446832 + H -2.1078642337 -0.9791990793 1.6835186897 + H -2.1066331975 -0.9782021899 -1.6833470714 + H 1.9431588800 -1.5771903589 0.0032814857 +} + +basis=cc-pvdz +{rhf;maxit,200} +{ccsd(t);maxit,200} diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/73/output.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/73/output.dat similarity index 100% rename from Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/73/output.dat rename to examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/73/output.dat diff --git a/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/74/input.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/74/input.dat new file mode 100644 index 00000000..b607db78 --- /dev/null +++ b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/74/input.dat @@ -0,0 +1,20 @@ +*** Optimization of min3 +memory,1000,m +gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 +geomtyp=xyz + + bohr + geometry = { + 6 + arbitrary comment + C -1.3750747893 -0.0242764174 0.0026873634 + O 1.3060145932 0.1206929279 0.0044931123 + H -2.0778691713 1.9096159005 0.0023307876 + H -2.1080201325 -0.9743520192 1.6789217370 + H -2.1099463766 -0.9843296198 -1.6849492902 + H 1.9411717165 -1.5774828920 -0.0034921201 +} + +basis=cc-pvdz +{rhf;maxit,200} +{ccsd(t);maxit,200} diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/60/output.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/74/output.dat similarity index 57% rename from Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/60/output.dat rename to examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/74/output.dat index 89413511..99bc617a 100644 --- a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/60/output.dat +++ b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/74/output.dat @@ -1,8 +1,8 @@ - Primary working directories : /tmp/795519.60.gen4.q - Secondary working directories : /tmp/795519.60.gen4.q + Primary working directories : /tmp/601555.74.gen4.q + Secondary working directories : /tmp/601555.74.gen4.q Wavefunction directory : /home/vulcan/mel64643/wfu/ - Main file repository : /tmp/795519.60.gen4.q/ + Main file repository : /tmp/601555.74.gen4.q/ ARCHNAME : Linux/x86_64 FC : /opt/intel/compilers_and_libraries_2016.1.150/linux/bin/intel64/ifort @@ -27,12 +27,12 @@ geometry = { 6 arbitrary comment - C -1.3741725952 -0.0242329798 -0.0027261813 - O 1.3074527754 0.1211887787 0.0009051813 - H -2.0775890783 1.9144125701 0.0008518036 - H -2.1097228507 -0.9818266941 1.6874463380 - H -2.1099090791 -0.9826722590 -1.6862884167 - H 1.9402166679 -1.5770015359 -0.0001971349 + C -1.3750747893 -0.0242764174 0.0026873634 + O 1.3060145932 0.1206929279 0.0044931123 + H -2.0778691713 1.9096159005 0.0023307876 + H -2.1080201325 -0.9743520192 1.6789217370 + H -2.1099463766 -0.9843296198 -1.6849492902 + H 1.9411717165 -1.5774828920 -0.0034921201 } basis=cc-pvdz @@ -40,8 +40,8 @@ {ccsd(t);maxit,200} Variables initialized (661), CPU time= 0.00 sec - Commands initialized (458), CPU time= 0.00 sec, 486 directives. - Default parameters read. Elapsed time= 0.05 sec + Commands initialized (458), CPU time= 0.01 sec, 486 directives. + Default parameters read. Elapsed time= 0.07 sec Checking input... Passed @@ -56,7 +56,7 @@ ********************************************************************************************************************************** LABEL * Optimization of min3 - Linux-4.4.3/n022(x86_64) 64 bit mpp version DATE: 24-Oct-22 TIME: 15:41:51 + Linux-4.4.3/n022(x86_64) 64 bit mpp version DATE: 06-Nov-21 TIME: 15:39:31 ********************************************************************************************************************************** SHA1: 9e8077add272b0f3cad6f7df79ec5211205f459d @@ -111,23 +111,23 @@ NR ATOM CHARGE X Y Z - 1 C 6.00 -1.374172595 -0.024232980 -0.002726181 - 2 O 8.00 1.307452775 0.121188779 0.000905181 - 3 H 1.00 -2.077589078 1.914412570 0.000851804 - 4 H 1.00 -2.109722851 -0.981826694 1.687446338 - 5 H 1.00 -2.109909079 -0.982672259 -1.686288417 - 6 H 1.00 1.940216668 -1.577001536 -0.000197135 + 1 C 6.00 -1.375074789 -0.024276417 0.002687363 + 2 O 8.00 1.306014593 0.120692928 0.004493112 + 3 H 1.00 -2.077869171 1.909615900 0.002330788 + 4 H 1.00 -2.108020133 -0.974352019 1.678921737 + 5 H 1.00 -2.109946377 -0.984329620 -1.684949290 + 6 H 1.00 1.941171716 -1.577482892 -0.003492120 Bond lengths in Bohr (Angstrom) - 1-2 2.685567967 1-3 2.062317657 1-4 2.077186329 1-5 2.072268280 2-6 1.812247694 - ( 1.421141361) ( 1.091331502) ( 1.099199664) ( 1.096597145) ( 0.959000177) + 1-2 2.685006452 1-3 2.057634459 1-4 2.061459241 1-5 2.076019238 2-6 1.813088374 + ( 1.420844221) ( 1.088853260) ( 1.090877247) ( 1.098582066) ( 0.959445045) Bond angles - 1-2-6 107.33181300 2-1-3 106.83852062 2-1-4 112.17594117 2-1-5 112.37463235 + 1-2-6 107.41157623 2-1-3 106.87658660 2-1-4 112.29435244 2-1-5 112.27051839 - 3-1-4 108.12966345 3-1-5 108.36591134 4-1-5 108.79093704 + 3-1-4 108.17144326 3-1-5 108.27592981 4-1-5 108.78519495 NUCLEAR CHARGE: 18 NUMBER OF PRIMITIVE AOS: 82 @@ -137,12 +137,12 @@ NUMBER OF VALENCE ORBITALS: 12 ( 12A ) - NUCLEAR REPULSION ENERGY 40.27409972 + NUCLEAR REPULSION ENERGY 40.30782611 Eigenvalues of metric - 1 0.968E-02 0.177E-01 0.371E-01 0.378E-01 0.382E-01 0.477E-01 0.483E-01 0.519E-01 + 1 0.966E-02 0.176E-01 0.367E-01 0.375E-01 0.381E-01 0.472E-01 0.480E-01 0.517E-01 Contracted 2-electron integrals neglected if value below 1.0D-16 @@ -158,7 +158,7 @@ Memory used in sort: 1.25 MW - SORT1 READ 832256. AND WROTE 682150. INTEGRALS IN 2 RECORDS. CPU TIME: 0.00 SEC, REAL TIME: 0.02 SEC + SORT1 READ 832256. AND WROTE 682150. INTEGRALS IN 2 RECORDS. CPU TIME: 0.01 SEC, REAL TIME: 0.01 SEC SORT2 READ 682150. AND WROTE 692076. INTEGRALS IN 26 RECORDS. CPU TIME: 0.02 SEC, REAL TIME: 0.02 SEC FILE SIZES: FILE 1: 8.4 MBYTE, FILE 4: 8.4 MBYTE, TOTAL: 16.8 MBYTE @@ -168,15 +168,15 @@ ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES - 1 19 8.40 500 610 700 900 950 970 1000 129 960 1100 + 1 19 8.42 500 610 700 900 950 970 1000 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER PROGRAMS * TOTAL INT CPU TIMES * 0.34 0.28 - REAL TIME * 0.51 SEC - DISK USED * 24.23 MB + REAL TIME * 0.52 SEC + DISK USED * 24.25 MB GA USED * 0.00 MB (max) 0.00 MB (current) ********************************************************************************************************************************** @@ -197,49 +197,48 @@ Molecular orbital dump at record 2100.2 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS - 1 0.000D+00 0.000D+00 -115.01417218 164.318294 -0.49652 -0.90065 -0.00091 0 - 2 0.000D+00 0.110D-01 -115.04253799 162.106849 -0.31560 -0.53503 -0.00132 1 - 3 0.205D-01 0.531D-02 -115.04859940 163.129288 -0.39963 -0.61031 -0.00174 2 - 4 0.640D-02 0.112D-02 -115.04906264 162.973516 -0.38928 -0.59924 -0.00189 3 - 5 0.204D-02 0.202D-03 -115.04908362 162.980140 -0.39202 -0.59495 -0.00196 4 - 6 0.434D-03 0.353D-04 -115.04908442 162.980143 -0.39231 -0.59475 -0.00197 5 - 7 0.926D-04 0.721D-05 -115.04908445 162.979010 -0.39243 -0.59458 -0.00197 6 - 8 0.149D-04 0.231D-05 -115.04908445 162.979389 -0.39247 -0.59456 -0.00197 7 - 9 0.487D-05 0.486D-06 -115.04908445 162.979346 -0.39248 -0.59456 -0.00197 6 - 10 0.139D-05 0.849D-07 -115.04908445 162.979345 -0.39248 -0.59456 -0.00197 6 - 11 0.229D-06 0.318D-07 -115.04908445 162.979350 -0.39248 -0.59456 -0.00197 6 - 12 0.578D-07 0.130D-07 -115.04908445 162.979348 -0.39248 -0.59456 -0.00197 7 - 13 0.242D-07 0.294D-08 -115.04908445 162.979349 -0.39248 -0.59456 -0.00197 7 - 14 0.732D-08 0.642D-09 -115.04908445 162.979349 -0.39248 -0.59456 -0.00197 7 - 15 0.164D-08 0.148D-09 -115.04908445 162.979349 -0.39248 -0.59456 -0.00197 7 - 16 0.328D-09 0.440D-10 -115.04908445 162.979349 -0.39248 -0.59456 -0.00197 7 - 17 0.858D-10 0.159D-10 -115.04908445 162.979349 -0.39248 -0.59456 -0.00197 7 - 18 0.407D-10 0.302D-11 -115.04908445 162.979349 -0.39248 -0.59456 -0.00197 7 - 19 0.703D-11 0.735D-12 -115.04908445 162.979349 -0.39248 -0.59456 -0.00197 7 - 20 0.180D-11 0.296D-12 -115.04908445 162.979349 -0.39248 -0.59456 -0.00197 0 + 1 0.000D+00 0.000D+00 -115.01421682 164.388084 -0.49497 -0.90067 -0.00571 0 + 2 0.000D+00 0.110D-01 -115.04257504 162.169781 -0.31638 -0.53561 -0.00107 1 + 3 0.205D-01 0.530D-02 -115.04860622 163.194362 -0.40009 -0.61076 -0.00111 2 + 4 0.639D-02 0.112D-02 -115.04906980 163.038249 -0.38995 -0.59965 -0.00066 3 + 5 0.204D-02 0.202D-03 -115.04909081 163.044659 -0.39278 -0.59536 -0.00049 4 + 6 0.433D-03 0.354D-04 -115.04909160 163.044813 -0.39308 -0.59516 -0.00046 5 + 7 0.930D-04 0.736D-05 -115.04909163 163.043623 -0.39322 -0.59499 -0.00045 6 + 8 0.150D-04 0.237D-05 -115.04909163 163.044005 -0.39325 -0.59496 -0.00045 7 + 9 0.504D-05 0.490D-06 -115.04909163 163.043964 -0.39327 -0.59496 -0.00045 6 + 10 0.141D-05 0.872D-07 -115.04909163 163.043963 -0.39327 -0.59496 -0.00045 6 + 11 0.234D-06 0.326D-07 -115.04909163 163.043969 -0.39327 -0.59496 -0.00045 6 + 12 0.590D-07 0.136D-07 -115.04909163 163.043967 -0.39327 -0.59496 -0.00045 7 + 13 0.253D-07 0.305D-08 -115.04909163 163.043967 -0.39327 -0.59496 -0.00045 7 + 14 0.757D-08 0.658D-09 -115.04909163 163.043967 -0.39327 -0.59496 -0.00045 7 + 15 0.168D-08 0.155D-09 -115.04909163 163.043967 -0.39327 -0.59496 -0.00045 7 + 16 0.344D-09 0.472D-10 -115.04909163 163.043967 -0.39327 -0.59496 -0.00045 7 + 17 0.914D-10 0.175D-10 -115.04909163 163.043967 -0.39327 -0.59496 -0.00045 7 + 18 0.445D-10 0.355D-11 -115.04909163 163.043967 -0.39327 -0.59496 -0.00045 7 + 19 0.822D-11 0.909D-12 -115.04909163 163.043967 -0.39327 -0.59496 -0.00045 0 Final occupancy: 9 - !RHF STATE 1.1 Energy -115.049084449152 - Nuclear energy 40.27409972 - One-electron energy -236.81285852 - Two-electron energy 81.48967436 - Virial quotient -1.00103126 - !RHF STATE 1.1 Dipole moment -0.39248077 -0.59455952 -0.00197445 - Dipole moment /Debye -0.99752128 -1.51112058 -0.00501821 + !RHF STATE 1.1 Energy -115.049091634557 + Nuclear energy 40.30782611 + One-electron energy -236.87890124 + Two-electron energy 81.52198349 + Virial quotient -1.00092493 + !RHF STATE 1.1 Dipole moment -0.39327023 -0.59496308 -0.00045068 + Dipole moment /Debye -0.99952776 -1.51214627 -0.00114544 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 - -20.550150 -11.275769 -1.350099 -0.920386 -0.682694 -0.613114 -0.584605 -0.496954 -0.442984 0.184387 + -20.549944 -11.274705 -1.349890 -0.921312 -0.682808 -0.613705 -0.584896 -0.497095 -0.443111 0.184566 11.1 - 0.224288 + 0.224403 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES - 1 19 8.40 500 610 700 900 950 970 1000 129 960 1100 + 1 19 8.42 500 610 700 900 950 970 1000 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER @@ -249,8 +248,8 @@ PROGRAMS * TOTAL RHF INT CPU TIMES * 0.45 0.11 0.28 - REAL TIME * 0.66 SEC - DISK USED * 24.23 MB + REAL TIME * 0.67 SEC + DISK USED * 24.25 MB GA USED * 0.00 MB (max) 0.00 MB (current) ********************************************************************************************************************************** @@ -281,42 +280,42 @@ Memory could be reduced to 0.96 Mwords without degradation in triples - Integral transformation finished. Total CPU: 0.02 sec, npass= 1 Memory used: 0.66 MW + Integral transformation finished. Total CPU: 0.03 sec, npass= 1 Memory used: 0.66 MW - Reference energy: -115.04908445 + Reference energy: -115.04909163 - MP2 singlet pair energy: -0.21876904 - MP2 triplet pair energy: -0.11985476 - MP2 correlation energy: -0.33862381 - MP2 total energy: -115.38770826 + MP2 singlet pair energy: -0.21864869 + MP2 triplet pair energy: -0.11983696 + MP2 correlation energy: -0.33848566 + MP2 total energy: -115.38757729 - SCS-MP2 correlation energy: -0.33709915 (PS= 1.200000 PT= 0.333333) - SCS-MP2 total energy: -115.38618360 + SCS-MP2 correlation energy: -0.33694366 (PS= 1.200000 PT= 0.333333) + SCS-MP2 total energy: -115.38603529 ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME - 1 1.10751457 -0.36144131 -115.41052576 -0.02281750 -0.01411529 0.92D-03 0.17D-02 1 1 0.07 - 2 1.11607845 -0.36339348 -115.41247793 -0.00195218 -0.00927128 0.20D-04 0.16D-03 2 2 0.12 - 3 1.11797560 -0.36352219 -115.41260664 -0.00012871 -0.00121157 0.96D-05 0.87D-05 3 3 0.17 - 4 1.11849545 -0.36352087 -115.41260531 0.00000133 -0.00025684 0.34D-06 0.68D-06 4 4 0.22 - 5 1.11859464 -0.36352129 -115.41260574 -0.00000043 -0.00003637 0.10D-06 0.50D-07 5 5 0.27 - 6 1.11861393 -0.36351993 -115.41260438 0.00000136 -0.00000443 0.16D-07 0.42D-08 6 6 0.32 - 7 1.11861870 -0.36351951 -115.41260396 0.00000042 -0.00000035 0.20D-08 0.72D-09 6 1 0.37 - 8 1.11861997 -0.36351961 -115.41260406 -0.00000010 0.00000075 0.26D-09 0.72D-10 6 3 0.42 - 9 1.11862104 -0.36351949 -115.41260393 0.00000012 -0.00000038 0.13D-10 0.11D-10 6 2 0.47 - 10 1.11862097 -0.36351949 -115.41260394 -0.00000000 0.00000007 0.11D-11 0.89D-12 6 5 0.52 - 11 1.11862100 -0.36351948 -115.41260393 0.00000000 -0.00000000 0.19D-12 0.51D-13 6 4 0.57 - 12 1.11862098 -0.36351949 -115.41260394 -0.00000000 0.00000001 0.19D-13 0.10D-13 6 1 0.62 - 13 1.11862098 -0.36351949 -115.41260394 -0.00000000 -0.00000000 0.24D-14 0.94D-15 6 6 0.67 - 14 1.11862099 -0.36351949 -115.41260394 0.00000000 -0.00000000 0.23D-15 0.13D-15 6 3 0.72 - 15 1.11862099 -0.36351949 -115.41260394 -0.00000000 -0.00000000 0.25D-16 0.17D-16 6 2 0.77 - 16 1.11862099 -0.36351949 -115.41260394 -0.00000000 -0.00000000 0.57D-17 0.16D-17 6 5 0.82 - 17 1.11862099 -0.36351949 -115.41260394 -0.00000000 -0.00000000 0.55D-18 0.26D-18 6 4 0.87 - 18 1.11862099 -0.36351949 -115.41260394 0.00000000 -0.00000000 0.88D-19 0.44D-19 6 1 0.92 - 19 1.11862099 -0.36351949 -115.41260394 -0.00000000 -0.00000000 0.10D-19 0.45D-20 6 6 0.97 - 20 1.11862099 -0.36351949 -115.41260394 0.00000000 0.00000000 0.15D-20 0.60D-21 6 3 1.02 - - Norm of t1 vector: 0.04174343 S-energy: -0.00000000 T1 diagnostic: 0.00788877 - D1 diagnostic: 0.01750908 + 1 1.10733711 -0.36128507 -115.41037671 -0.02279941 -0.01411778 0.91D-03 0.17D-02 1 1 0.07 + 2 1.11586488 -0.36323052 -115.41232215 -0.00194545 -0.00925143 0.20D-04 0.16D-03 2 2 0.13 + 3 1.11774771 -0.36335795 -115.41244958 -0.00012743 -0.00120483 0.95D-05 0.86D-05 3 3 0.18 + 4 1.11826339 -0.36335660 -115.41244823 0.00000135 -0.00025512 0.34D-06 0.68D-06 4 4 0.23 + 5 1.11836171 -0.36335701 -115.41244864 -0.00000041 -0.00003610 0.10D-06 0.49D-07 5 5 0.28 + 6 1.11838082 -0.36335565 -115.41244728 0.00000136 -0.00000437 0.16D-07 0.41D-08 6 6 0.33 + 7 1.11838558 -0.36335523 -115.41244686 0.00000042 -0.00000035 0.20D-08 0.72D-09 6 1 0.38 + 8 1.11838686 -0.36335533 -115.41244696 -0.00000010 0.00000075 0.26D-09 0.72D-10 6 3 0.42 + 9 1.11838792 -0.36335521 -115.41244684 0.00000012 -0.00000038 0.13D-10 0.10D-10 6 2 0.47 + 10 1.11838785 -0.36335521 -115.41244684 -0.00000000 0.00000007 0.11D-11 0.88D-12 6 5 0.52 + 11 1.11838788 -0.36335521 -115.41244684 0.00000000 -0.00000000 0.19D-12 0.51D-13 6 4 0.57 + 12 1.11838787 -0.36335521 -115.41244684 -0.00000000 0.00000001 0.19D-13 0.10D-13 6 1 0.62 + 13 1.11838787 -0.36335521 -115.41244684 -0.00000000 -0.00000000 0.25D-14 0.96D-15 6 6 0.67 + 14 1.11838787 -0.36335521 -115.41244684 0.00000000 -0.00000000 0.26D-15 0.13D-15 6 3 0.72 + 15 1.11838787 -0.36335521 -115.41244684 -0.00000000 -0.00000000 0.37D-16 0.18D-16 6 2 0.77 + 16 1.11838787 -0.36335521 -115.41244684 -0.00000000 -0.00000000 0.86D-17 0.20D-17 6 5 0.82 + 17 1.11838787 -0.36335521 -115.41244684 -0.00000000 -0.00000000 0.12D-17 0.35D-18 6 4 0.87 + 18 1.11838787 -0.36335521 -115.41244684 0.00000000 -0.00000000 0.22D-18 0.74D-19 6 1 0.92 + 19 1.11838787 -0.36335521 -115.41244684 -0.00000000 -0.00000000 0.37D-19 0.83D-20 6 6 0.97 + 20 1.11838787 -0.36335521 -115.41244684 0.00000000 0.00000000 0.63D-20 0.17D-20 6 3 1.02 + + Norm of t1 vector: 0.04167248 S-energy: -0.00000000 T1 diagnostic: 0.00787536 + D1 diagnostic: 0.01751976 Total CPU time for triples: 0.25 sec @@ -325,25 +324,25 @@ RESULTS ======= - Reference energy -115.049084449152 - CCSD singlet pair energy -0.254779971212 - CCSD triplet pair energy -0.108739515904 - CCSD correlation energy -0.363519487116 + Reference energy -115.049091634557 + CCSD singlet pair energy -0.254604519982 + CCSD triplet pair energy -0.108750687956 + CCSD correlation energy -0.363355207940 - Triples (T) contribution -0.007756125573 - Total correlation energy -0.371275612689 + Triples (T) contribution -0.007738692479 + Total correlation energy -0.371093900418 - CCSD total energy -115.412603936268 - CCSD[T] energy -115.420651832442 - CCSD-T energy -115.420209160940 - !CCSD(T) total energy -115.420360061841 + CCSD total energy -115.412446842496 + CCSD[T] energy -115.420475626162 + CCSD-T energy -115.420035517782 + !CCSD(T) total energy -115.420185534975 Timing summary (sec): STEP CPU(USER) SYS CPU(TOT) WALL - Transformation 0.02 0.01 0.03 0.04 - CCSD iterations 1.00 0.05 1.05 1.07 - Triples 0.25 0.00 0.25 0.26 + Transformation 0.03 0.01 0.04 0.04 + CCSD iterations 0.99 0.05 1.04 1.07 + Triples 0.25 0.00 0.25 0.25 Program statistics: @@ -356,7 +355,7 @@ ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES - 1 20 10.93 500 610 700 900 950 970 1000 129 960 1100 + 1 20 10.95 500 610 700 900 950 970 1000 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 1380 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP @@ -366,12 +365,12 @@ PROGRAMS * TOTAL CCSD(T) RHF INT CPU TIMES * 1.73 1.28 0.11 0.28 - REAL TIME * 2.06 SEC - DISK USED * 25.66 MB + REAL TIME * 2.05 SEC + DISK USED * 25.68 MB GA USED * 0.00 MB (max) 0.00 MB (current) ********************************************************************************************************************************** CCSD(T) RHF-SCF - -115.42036006 -115.04908445 + -115.42018553 -115.04909163 ********************************************************************************************************************************** Variable memory released diff --git a/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/75/input.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/75/input.dat new file mode 100644 index 00000000..1d5a61fe --- /dev/null +++ b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/75/input.dat @@ -0,0 +1,20 @@ +*** Optimization of min3 +memory,1000,m +gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 +geomtyp=xyz + + bohr + geometry = { + 6 + arbitrary comment + C -1.3750747687 -0.0242764778 -0.0026866636 + O 1.3060145228 0.1206928831 -0.0044925120 + H -2.0778690694 1.9096154482 -0.0024906080 + H -2.1099534353 -0.9841981162 1.6850220020 + H -2.1080131323 -0.9744829952 -1.6788501286 + H 1.9411717230 -1.5774828621 0.0034895002 +} + +basis=cc-pvdz +{rhf;maxit,200} +{ccsd(t);maxit,200} diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/75/output.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/75/output.dat similarity index 100% rename from Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/75/output.dat rename to examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/75/output.dat diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/63/input.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/76/input.dat similarity index 100% rename from Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/63/input.dat rename to examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/76/input.dat diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/77/output.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/76/output.dat similarity index 100% rename from Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/77/output.dat rename to examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/76/output.dat diff --git a/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/77/input.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/77/input.dat new file mode 100644 index 00000000..062c0412 --- /dev/null +++ b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/77/input.dat @@ -0,0 +1,20 @@ +*** Optimization of min3 +memory,1000,m +gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 +geomtyp=xyz + + bohr + geometry = { + 6 + arbitrary comment + C -1.3752982724 -0.0227674876 -0.0011333016 + O 1.3070468446 0.1210648976 -0.0042792996 + H -2.0774163345 1.9035745372 0.0019432227 + H -2.1101785815 -0.9777763935 1.6859083438 + H -2.1089489736 -0.9767695846 -1.6857366876 + H 1.9410711574 -1.5774580891 0.0032893125 +} + +basis=cc-pvdz +{rhf;maxit,200} +{ccsd(t);maxit,200} diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/76/output.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/77/output.dat similarity index 100% rename from Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/76/output.dat rename to examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/77/output.dat diff --git a/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/78/input.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/78/input.dat new file mode 100644 index 00000000..816e70ee --- /dev/null +++ b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/78/input.dat @@ -0,0 +1,20 @@ +*** Optimization of min3 +memory,1000,m +gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 +geomtyp=xyz + + bohr + geometry = { + 6 + arbitrary comment + C -1.3759704161 -0.0243227496 0.0011345075 + O 1.3045716749 0.1202043286 0.0042786629 + H -2.0781481596 1.9048078462 -0.0021030612 + H -2.1075472824 -0.9757921519 1.6769963049 + H -2.1087632458 -0.9770596774 -1.6770240141 + H 1.9421332689 -1.5779697159 -0.0032908100 +} + +basis=cc-pvdz +{rhf;maxit,200} +{ccsd(t);maxit,200} diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/79/output.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/78/output.dat similarity index 100% rename from Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/79/output.dat rename to examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/78/output.dat diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/51/input.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/79/input.dat similarity index 100% rename from Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/51/input.dat rename to examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/79/input.dat diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/78/output.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/79/output.dat similarity index 100% rename from Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/78/output.dat rename to examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/79/output.dat diff --git a/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/8/input.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/8/input.dat new file mode 100644 index 00000000..74bc003c --- /dev/null +++ b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/8/input.dat @@ -0,0 +1,20 @@ +*** Optimization of min3 +memory,1000,m +gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 +geomtyp=xyz + + bohr + geometry = { + 6 + arbitrary comment + C -1.3742841518 -0.0267754813 0.0011386476 + O 1.3059535741 0.1214662031 0.0042839164 + H -2.0779655174 1.9098550292 -0.0021103143 + H -2.1086752246 -0.9779183082 1.6821340538 + H -2.1098871212 -0.9791823228 -1.6821570764 + H 1.9411342810 -1.5775772400 -0.0032976372 +} + +basis=cc-pvdz +{rhf;maxit,200} +{ccsd(t);maxit,200} diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/8/output.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/8/output.dat similarity index 100% rename from Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/8/output.dat rename to examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/8/output.dat diff --git a/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/80/input.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/80/input.dat new file mode 100644 index 00000000..7e3e79a0 --- /dev/null +++ b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/80/input.dat @@ -0,0 +1,20 @@ +*** Optimization of min3 +memory,1000,m +gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 +geomtyp=xyz + + bohr + geometry = { + 6 + arbitrary comment + C -1.3750723278 -0.0242804879 0.0019600671 + O 1.3060175279 0.1206888917 0.0027342198 + H -2.0778655574 1.9096094732 -0.0011810494 + H -2.1150399305 -0.9774022878 1.6840046029 + H -2.1029354387 -0.9812727522 -1.6798493109 + H 1.9411715665 -1.5774749569 -0.0076769395 +} + +basis=cc-pvdz +{rhf;maxit,200} +{ccsd(t);maxit,200} diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/80/output.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/80/output.dat similarity index 100% rename from Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/80/output.dat rename to examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/80/output.dat diff --git a/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/81/input.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/81/input.dat new file mode 100644 index 00000000..2c25c9dc --- /dev/null +++ b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/81/input.dat @@ -0,0 +1,20 @@ +*** Optimization of min3 +memory,1000,m +gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 +geomtyp=xyz + + bohr + geometry = { + 6 + arbitrary comment + C -1.3750723097 -0.0242805046 -0.0019593669 + O 1.3060174983 0.1206888786 -0.0027336196 + H -2.0778660273 1.9096096036 0.0010212301 + H -2.1029422178 -0.9811415941 1.6799216639 + H -2.1150326505 -0.9775336091 -1.6839326368 + H 1.9411715470 -1.5774748945 0.0076743193 +} + +basis=cc-pvdz +{rhf;maxit,200} +{ccsd(t);maxit,200} diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/81/output.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/81/output.dat similarity index 100% rename from Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/81/output.dat rename to examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/81/output.dat diff --git a/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/82/input.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/82/input.dat new file mode 100644 index 00000000..e6e7f452 --- /dev/null +++ b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/82/input.dat @@ -0,0 +1,20 @@ +*** Optimization of min3 +memory,1000,m +gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 +geomtyp=xyz + + bohr + geometry = { + 6 + arbitrary comment + C -1.3745154262 -0.0251329860 0.0011335070 + O 1.3039476016 0.1212403873 0.0042703109 + H -2.0696370924 1.9078255594 -0.0021003726 + H -2.1109724869 -0.9803467997 1.6809523701 + H -2.1121929955 -0.9816104106 -1.6809822845 + H 1.9396462395 -1.5721078704 -0.0032819409 +} + +basis=cc-pvdz +{rhf;maxit,200} +{ccsd(t);maxit,200} diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/83/output.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/82/output.dat similarity index 100% rename from Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/83/output.dat rename to examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/82/output.dat diff --git a/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/83/input.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/83/input.dat new file mode 100644 index 00000000..692637f6 --- /dev/null +++ b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/83/input.dat @@ -0,0 +1,20 @@ +*** Optimization of min3 +memory,1000,m +gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 +geomtyp=xyz + + bohr + geometry = { + 6 + arbitrary comment + C -1.3756258754 -0.0234192843 -0.0011384099 + O 1.3080863890 0.1201464484 -0.0042905366 + H -2.0861043027 1.9113724900 0.0019532557 + H -2.1070035752 -0.9781888070 1.6829857055 + H -2.1057778679 -0.9771848111 -1.6828199027 + H 1.9427010721 -1.5828581559 0.0033014781 +} + +basis=cc-pvdz +{rhf;maxit,200} +{ccsd(t);maxit,200} diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/82/output.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/83/output.dat similarity index 100% rename from Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/82/output.dat rename to examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/83/output.dat diff --git a/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/84/input.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/84/input.dat new file mode 100644 index 00000000..0b346255 --- /dev/null +++ b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/84/input.dat @@ -0,0 +1,20 @@ +*** Optimization of min3 +memory,1000,m +gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 +geomtyp=xyz + + bohr + geometry = { + 6 + arbitrary comment + C -1.3785485324 -0.0244582367 0.0011324592 + O 1.3078946091 0.1179027297 0.0042716549 + H -2.0777553127 1.9112689675 -0.0021040716 + H -2.1146380918 -0.9780905863 1.6819550608 + H -2.1158706907 -0.9793467763 -1.6819857698 + H 1.9551938584 -1.5774082179 -0.0032777436 +} + +basis=cc-pvdz +{rhf;maxit,200} +{ccsd(t);maxit,200} diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/85/output.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/84/output.dat similarity index 100% rename from Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/85/output.dat rename to examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/84/output.dat diff --git a/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/85/input.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/85/input.dat new file mode 100644 index 00000000..126d5383 --- /dev/null +++ b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/85/input.dat @@ -0,0 +1,20 @@ +*** Optimization of min3 +memory,1000,m +gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 +geomtyp=xyz + + bohr + geometry = { + 6 + arbitrary comment + C -1.3715959218 -0.0241069450 -0.0011394168 + O 1.3041352317 0.1234487471 -0.0042890366 + H -2.0779617837 1.9079425497 0.0019496067 + H -2.1033286631 -0.9804596176 1.6819873897 + H -2.1021152180 -0.9794482203 -1.6818223770 + H 1.9271421949 -1.5775086338 0.0033054240 +} + +basis=cc-pvdz +{rhf;maxit,200} +{ccsd(t);maxit,200} diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/84/output.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/85/output.dat similarity index 100% rename from Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/84/output.dat rename to examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/85/output.dat diff --git a/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/86/input.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/86/input.dat new file mode 100644 index 00000000..f8070a8e --- /dev/null +++ b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/86/input.dat @@ -0,0 +1,20 @@ +*** Optimization of min3 +memory,1000,m +gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 +geomtyp=xyz + + bohr + geometry = { + 6 + arbitrary comment + C -1.3750292098 -0.0232096195 0.0000003459 + O 1.3042828609 0.1253142038 0.0000002952 + H -2.0765235581 1.9092864009 -0.0000799290 + H -2.1093121336 -0.9800877229 1.6818536991 + H -2.1093051812 -0.9802189295 -1.6817815152 + H 1.9421630617 -1.5812164529 -0.0000013059 +} + +basis=cc-pvdz +{rhf;maxit,200} +{ccsd(t);maxit,200} diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/86/output.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/86/output.dat similarity index 100% rename from Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/86/output.dat rename to examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/86/output.dat diff --git a/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/87/input.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/87/input.dat new file mode 100644 index 00000000..e15cef48 --- /dev/null +++ b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/87/input.dat @@ -0,0 +1,20 @@ +*** Optimization of min3 +memory,1000,m +gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 +geomtyp=xyz + + bohr + geometry = { + 6 + arbitrary comment + C -1.3751154945 -0.0253424424 0.0000003540 + O 1.3077465371 0.1160882279 0.0000003047 + H -2.0792252512 1.9099399226 -0.0000798909 + H -2.1086591918 -0.9784583348 1.6820920573 + H -2.1086520841 -0.9785896083 -1.6820199212 + H 1.9401813246 -1.5737698850 -0.0000013140 +} + +basis=cc-pvdz +{rhf;maxit,200} +{ccsd(t);maxit,200} diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/87/output.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/87/output.dat similarity index 100% rename from Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/87/output.dat rename to examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/87/output.dat diff --git a/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/88/input.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/88/input.dat new file mode 100644 index 00000000..fb1ed860 --- /dev/null +++ b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/88/input.dat @@ -0,0 +1,20 @@ +*** Optimization of min3 +memory,1000,m +gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 +geomtyp=xyz + + bohr + geometry = { + 6 + arbitrary comment + C -1.3756126447 -0.0231262904 0.0000003391 + O 1.3108438489 0.1275136059 0.0000002938 + H -2.0770081783 1.9085541291 -0.0000799622 + H -2.1110427296 -0.9807304607 1.6803563296 + H -2.1110358422 -0.9808614783 -1.6802841113 + H 1.9401313859 -1.5814816256 -0.0000012990 +} + +basis=cc-pvdz +{rhf;maxit,200} +{ccsd(t);maxit,200} diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/88/output.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/88/output.dat similarity index 100% rename from Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/88/output.dat rename to examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/88/output.dat diff --git a/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/89/input.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/89/input.dat new file mode 100644 index 00000000..022dd976 --- /dev/null +++ b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/89/input.dat @@ -0,0 +1,20 @@ +*** Optimization of min3 +memory,1000,m +gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 +geomtyp=xyz + + bohr + geometry = { + 6 + arbitrary comment + C -1.3745152148 -0.0254369176 0.0000003608 + O 1.3011954083 0.1139004714 0.0000003061 + H -2.0787181493 1.9106632254 -0.0000798574 + H -2.1069117784 -0.9778249556 1.6835852870 + H -2.1069046056 -0.9779564181 -1.6835131855 + H 1.9421301798 -1.5734775254 -0.0000013210 +} + +basis=cc-pvdz +{rhf;maxit,200} +{ccsd(t);maxit,200} diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/89/output.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/89/output.dat similarity index 100% rename from Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/89/output.dat rename to examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/89/output.dat diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/35/input.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/9/input.dat similarity index 100% rename from Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/35/input.dat rename to examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/9/input.dat diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/9/output.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/9/output.dat similarity index 100% rename from Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/9/output.dat rename to examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/9/output.dat diff --git a/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/90/input.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/90/input.dat new file mode 100644 index 00000000..b5d22b12 --- /dev/null +++ b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/90/input.dat @@ -0,0 +1,20 @@ +*** Optimization of min3 +memory,1000,m +gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 +geomtyp=xyz + + bohr + geometry = { + 6 + arbitrary comment + C -1.3750309087 -0.0232071754 0.0015506738 + O 1.3042810097 0.1253140662 0.0002140559 + H -2.0765236891 1.9092875300 0.0043574090 + H -2.1089540091 -0.9757324127 1.6788517445 + H -2.1096559733 -0.9845769010 -1.6847801340 + H 1.9421594105 -1.5812172270 -0.0002021592 +} + +basis=cc-pvdz +{rhf;maxit,200} +{ccsd(t);maxit,200} diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/90/output.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/90/output.dat similarity index 100% rename from Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/90/output.dat rename to examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/90/output.dat diff --git a/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/91/input.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/91/input.dat new file mode 100644 index 00000000..42824d00 --- /dev/null +++ b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/91/input.dat @@ -0,0 +1,20 @@ +*** Optimization of min3 +memory,1000,m +gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 +geomtyp=xyz + + bohr + geometry = { + 6 + arbitrary comment + C -1.3751171825 -0.0253400466 -0.0015514387 + O 1.3077446113 0.1160880571 -0.0002106939 + H -2.0792253237 1.9099404823 -0.0045175898 + H -2.1090116425 -0.9828152054 1.6850924422 + H -2.1082923074 -0.9742347736 -1.6790172336 + H 1.9401776848 -1.5737706339 0.0001961038 +} + +basis=cc-pvdz +{rhf;maxit,200} +{ccsd(t);maxit,200} diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/91/output.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/91/output.dat similarity index 100% rename from Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/91/output.dat rename to examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/91/output.dat diff --git a/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/92/input.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/92/input.dat new file mode 100644 index 00000000..d245c418 --- /dev/null +++ b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/92/input.dat @@ -0,0 +1,20 @@ +*** Optimization of min3 +memory,1000,m +gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 +geomtyp=xyz + + bohr + geometry = { + 6 + arbitrary comment + C -1.3748099580 -0.0247251943 0.0000003747 + O 1.3032425608 0.1249418436 0.0000003017 + H -2.0769668736 1.9153206850 -0.0000802641 + H -2.1087338789 -0.9821507666 1.6779698570 + H -2.1087269282 -0.9822814891 -1.6778973783 + H 1.9422709179 -1.5812371987 -0.0000013011 +} + +basis=cc-pvdz +{rhf;maxit,200} +{ccsd(t);maxit,200} diff --git a/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/92/output.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/92/output.dat new file mode 100644 index 00000000..50fd7484 --- /dev/null +++ b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/92/output.dat @@ -0,0 +1,377 @@ + + Primary working directories : /tmp/601555.92.gen4.q + Secondary working directories : /tmp/601555.92.gen4.q + Wavefunction directory : /home/vulcan/mel64643/wfu/ + Main file repository : /tmp/601555.92.gen4.q/ + + ARCHNAME : Linux/x86_64 + FC : /opt/intel/compilers_and_libraries_2016.1.150/linux/bin/intel64/ifort + FCVERSION : 16.0.1 + BLASLIB : -mkl + id : ccgc + + Nodes nprocs + n065 1 + ga_uses_ma=false, calling ma_init with nominal heap. + GA-space will be limited to 8.0 MW (determined by -G option) + + Using customized tuning parameters: mindgm=10; mindgv=16; mindgc=4; mindgr=1; noblas=0; mincuda=1000; minvec=7 + default implementation of scratch files=df + + ***,Optimization of min3 + memory,1000,m + gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 + geomtyp=xyz + + bohr + geometry = { + 6 + arbitrary comment + C -1.3748099580 -0.0247251943 0.0000003747 + O 1.3032425608 0.1249418436 0.0000003017 + H -2.0769668736 1.9153206850 -0.0000802641 + H -2.1087338789 -0.9821507666 1.6779698570 + H -2.1087269282 -0.9822814891 -1.6778973783 + H 1.9422709179 -1.5812371987 -0.0000013011 + } + + basis=cc-pvdz + {rhf;maxit,200} + {ccsd(t);maxit,200} + + Variables initialized (661), CPU time= 0.00 sec + Commands initialized (458), CPU time= 0.01 sec, 486 directives. + Default parameters read. Elapsed time= 0.05 sec + + Checking input... + Passed +1 + + + *** PROGRAM SYSTEM MOLPRO *** + Copyright, University College Cardiff Consultants Limited, 2008 + + Version 2010.1 linked May 16 2016 07:17:05 + + + ********************************************************************************************************************************** + LABEL * Optimization of min3 + Linux-4.4.3/n065(x86_64) 64 bit mpp version DATE: 06-Nov-21 TIME: 15:39:46 + ********************************************************************************************************************************** + + SHA1: 9e8077add272b0f3cad6f7df79ec5211205f459d + ********************************************************************************************************************************** + + THRESHOLDS: + + ZERO = 1.00D-12 ONEINT = 1.00D-16 TWOINT = 1.00D-16 PREFAC = 1.00D-14 LOCALI = 1.00D-09 EORDER = 1.00D-04 + ENERGY = 1.00D-12 ETEST = 0.00D+00 EDENS = 0.00D+00 THRDEDEF= 1.00D-06 GRADIENT= 1.00D-02 STEP = 1.00D-03 + ORBITAL = 1.00D-10 CIVEC = 1.00D-05 COEFF = 1.00D-04 PRINTCI = 5.00D-02 PUNCHCI = 9.90D+01 OPTGRAD = 1.00D-06 + OPTENERG= 1.00D-06 OPTSTEP = 3.00D-04 THRGRAD = 1.00D-10 COMPRESS= 1.00D-13 VARMIN = 1.00D-07 VARMAX = 1.00D-03 + THRDOUB = 0.00D+00 THRDIV = 1.00D-05 THRRED = 1.00D-07 THRPSP = 1.00D+00 THRDC = 1.00D-10 THRCS = 1.00D-10 + THRNRM = 1.00D-08 THREQ = 0.00D+00 THRDE = 1.00D+00 THRREF = 1.00D-05 SPARFAC = 1.00D+00 THRDLP = 1.00D-07 + THRDIA = 1.00D-10 THRDLS = 1.00D-07 THRGPS = 0.00D+00 THRKEX = 0.00D+00 THRDIS = 2.00D-01 THRVAR = 1.00D-10 + THRLOC = 1.00D-06 THRGAP = 1.00D-06 THRLOCT = -1.00D+00 THRGAPT = -1.00D+00 THRORB = 1.00D-06 THRMLTP = 0.00D+00 + THRCPQCI= 1.00D-10 KEXTA = 0.00D+00 THRCOARS= 0.00D+00 SYMTOL = 1.00D-06 GRADTOL = 1.00D-06 THROVL = 1.00D-08 + THRORTH = 1.00D-08 GRID = 1.00D-06 GRIDMAX = 1.00D-03 DTMAX = 0.00D+00 + + SETTING GEOMTYP = XYZ + ZUNIT=BOHR + + + Variable memory set to 1000000000 words, buffer space 230000 words + + SETTING BASIS = CC-PVDZ + + + Recomputing integrals since basis changed + + + Using spherical harmonics + + Library entry C S cc-pVDZ selected for orbital group 1 + Library entry C P cc-pVDZ selected for orbital group 1 + Library entry C D cc-pVDZ selected for orbital group 1 + Library entry O S cc-pVDZ selected for orbital group 2 + Library entry O P cc-pVDZ selected for orbital group 2 + Library entry O D cc-pVDZ selected for orbital group 2 + Library entry H S cc-pVDZ selected for orbital group 3 + Library entry H P cc-pVDZ selected for orbital group 3 + +1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 + + Geometry written to block 1 of record 700 + + + Point group C1 + + + + ATOMIC COORDINATES + + NR ATOM CHARGE X Y Z + + 1 C 6.00 -1.374809958 -0.024725194 0.000000375 + 2 O 8.00 1.303242561 0.124941844 0.000000302 + 3 H 1.00 -2.076966874 1.915320685 -0.000080264 + 4 H 1.00 -2.108733879 -0.982150767 1.677969857 + 5 H 1.00 -2.108726928 -0.982281489 -1.677897378 + 6 H 1.00 1.942270918 -1.581237199 -0.000001301 + + Bond lengths in Bohr (Angstrom) + + 1-2 2.682231443 1-3 2.063201966 1-4 2.066613082 1-5 2.066612941 2-6 1.821923205 + ( 1.419375749) ( 1.091799458) ( 1.093604543) ( 1.093604468) ( 0.964120237) + + Bond angles + + 1-2-6 107.33408463 2-1-3 106.69787398 2-1-4 112.36040181 2-1-5 112.36041131 + + 3-1-4 108.34871495 3-1-5 108.34854459 4-1-5 108.56876626 + + NUCLEAR CHARGE: 18 + NUMBER OF PRIMITIVE AOS: 82 + NUMBER OF SYMMETRY AOS: 80 + NUMBER OF CONTRACTIONS: 48 ( 48A ) + NUMBER OF CORE ORBITALS: 2 ( 2A ) + NUMBER OF VALENCE ORBITALS: 12 ( 12A ) + + + NUCLEAR REPULSION ENERGY 40.30533665 + + + Eigenvalues of metric + + 1 0.966E-02 0.177E-01 0.370E-01 0.372E-01 0.385E-01 0.474E-01 0.477E-01 0.521E-01 + + + Contracted 2-electron integrals neglected if value below 1.0D-16 + AO integral compression algorithm 1 Integral accuracy 1.0D-16 + + 6.291 MB (compressed) written to integral file ( 98.4%) + + Node minimum: 6.291 MB, node maximum: 6.291 MB + + + NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 692076. BUFFER LENGTH: 32768 + NUMBER OF SEGMENTS: 1 SEGMENT LENGTH: 692076 RECORD LENGTH: 524288 + + Memory used in sort: 1.25 MW + + SORT1 READ 832256. AND WROTE 682148. INTEGRALS IN 2 RECORDS. CPU TIME: 0.01 SEC, REAL TIME: 0.01 SEC + SORT2 READ 682148. AND WROTE 692076. INTEGRALS IN 24 RECORDS. CPU TIME: 0.01 SEC, REAL TIME: 0.02 SEC + + FILE SIZES: FILE 1: 8.0 MBYTE, FILE 4: 8.4 MBYTE, TOTAL: 16.4 MBYTE + + OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 + + + ********************************************************************************************************************************** + DATASETS * FILE NREC LENGTH (MB) RECORD NAMES + 1 19 8.03 500 610 700 900 950 970 1000 129 960 1100 + VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S + 1400 1410 1200 1210 1080 1600 1650 1300 1700 + T V H0 H01 AOSYM SMH MOLCAS ERIS OPER + + PROGRAMS * TOTAL INT + CPU TIMES * 0.23 0.19 + REAL TIME * 0.41 SEC + DISK USED * 23.34 MB + GA USED * 0.00 MB (max) 0.00 MB (current) + ********************************************************************************************************************************** + +1PROGRAM * RHF-SCF (CLOSED SHELL) Authors: W. Meyer, H.-J. Werner + + + NUMBER OF ELECTRONS: 9+ 9- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet + CONVERGENCE THRESHOLDS: 1.00E-10 (Density) 1.00E-13 (Energy) + MAX. NUMBER OF ITERATIONS: 200 + INTERPOLATION TYPE: DIIS + INTERPOLATION STEPS: 2 (START) 1 (STEP) + LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) + + + + Orbital guess generated from atomic densities. Full valence occupancy: 14 + + Molecular orbital dump at record 2100.2 + + ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS + 1 0.000D+00 0.000D+00 -115.01402366 164.395933 -0.48770 -0.90718 -0.00000 0 + 2 0.000D+00 0.110D-01 -115.04243113 162.167400 -0.31210 -0.53854 -0.00000 1 + 3 0.205D-01 0.531D-02 -115.04848266 163.197047 -0.39581 -0.61490 -0.00000 2 + 4 0.640D-02 0.113D-02 -115.04894990 163.039783 -0.38612 -0.60356 -0.00000 3 + 5 0.204D-02 0.204D-03 -115.04897137 163.046309 -0.38913 -0.59925 -0.00000 4 + 6 0.436D-03 0.360D-04 -115.04897220 163.046467 -0.38950 -0.59904 -0.00000 5 + 7 0.942D-04 0.755D-05 -115.04897223 163.045266 -0.38965 -0.59887 -0.00000 6 + 8 0.155D-04 0.244D-05 -115.04897223 163.045659 -0.38970 -0.59884 -0.00000 7 + 9 0.520D-05 0.506D-06 -115.04897223 163.045617 -0.38971 -0.59884 -0.00000 6 + 10 0.146D-05 0.930D-07 -115.04897223 163.045616 -0.38971 -0.59884 -0.00000 6 + 11 0.246D-06 0.348D-07 -115.04897223 163.045622 -0.38971 -0.59884 -0.00000 6 + 12 0.632D-07 0.148D-07 -115.04897223 163.045620 -0.38971 -0.59884 -0.00000 7 + 13 0.278D-07 0.322D-08 -115.04897223 163.045620 -0.38971 -0.59884 -0.00000 7 + 14 0.805D-08 0.670D-09 -115.04897223 163.045620 -0.38971 -0.59884 -0.00000 7 + 15 0.169D-08 0.158D-09 -115.04897223 163.045620 -0.38971 -0.59884 -0.00000 7 + 16 0.352D-09 0.475D-10 -115.04897223 163.045620 -0.38971 -0.59884 -0.00000 7 + 17 0.912D-10 0.172D-10 -115.04897223 163.045620 -0.38971 -0.59884 -0.00000 7 + 18 0.441D-10 0.313D-11 -115.04897223 163.045620 -0.38971 -0.59884 -0.00000 7 + 19 0.731D-11 0.710D-12 -115.04897223 163.045620 -0.38971 -0.59884 -0.00000 7 + 20 0.180D-11 0.281D-12 -115.04897223 163.045620 -0.38971 -0.59884 -0.00000 0 + + Final occupancy: 9 + + !RHF STATE 1.1 Energy -115.048972231589 + Nuclear energy 40.30533665 + One-electron energy -236.87711903 + Two-electron energy 81.52281015 + Virial quotient -1.00097979 + !RHF STATE 1.1 Dipole moment -0.38971438 -0.59884195 -0.00000276 + Dipole moment /Debye -0.99049027 -1.52200471 -0.00000702 + + Orbital energies: + + 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 + -20.550447 -11.274578 -1.349465 -0.920639 -0.682579 -0.613852 -0.584424 -0.496854 -0.442911 0.184205 + + 11.1 + 0.224053 + + + ********************************************************************************************************************************** + DATASETS * FILE NREC LENGTH (MB) RECORD NAMES + 1 19 8.03 500 610 700 900 950 970 1000 129 960 1100 + VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S + 1400 1410 1200 1210 1080 1600 1650 1300 1700 + T V H0 H01 AOSYM SMH MOLCAS ERIS OPER + + 2 3 0.39 700 1000 2100 + GEOM BASIS RHF + + PROGRAMS * TOTAL RHF INT + CPU TIMES * 0.33 0.10 0.19 + REAL TIME * 0.54 SEC + DISK USED * 23.34 MB + GA USED * 0.00 MB (max) 0.00 MB (current) + ********************************************************************************************************************************** + + +1PROGRAM * CCSD (Closed-shell coupled cluster) Authors: C. Hampel, H.-J. Werner, 1991, M. Deegan, P.J. Knowles, 1992 + + + Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-12 + + CCSD(T) terms to be evaluated (factor= 1.000) + + + Number of core orbitals: 2 ( 2 ) + Number of closed-shell orbitals: 7 ( 7 ) + Number of external orbitals: 39 ( 39 ) + + Molecular orbitals read from record 2100.2 Type=RHF/CANONICAL (state 1.1) + + Number of N-1 electron functions: 7 + Number of N-2 electron functions: 28 + Number of singly external CSFs: 273 + Number of doubly external CSFs: 37401 + Total number of CSFs: 37675 + + Length of J-op integral file: 0.00 MB + Length of K-op integral file: 0.19 MB + Length of 3-ext integral record: 0.00 MB + + Memory could be reduced to 0.96 Mwords without degradation in triples + + Integral transformation finished. Total CPU: 0.02 sec, npass= 1 Memory used: 0.66 MW + + Reference energy: -115.04897223 + + MP2 singlet pair energy: -0.21876744 + MP2 triplet pair energy: -0.11989884 + MP2 correlation energy: -0.33866628 + MP2 total energy: -115.38763851 + + SCS-MP2 correlation energy: -0.33712465 (PS= 1.200000 PT= 0.333333) + SCS-MP2 total energy: -115.38609688 + + ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME + 1 1.10745326 -0.36145158 -115.41042382 -0.02278531 -0.01408777 0.92D-03 0.17D-02 1 1 0.06 + 2 1.11600214 -0.36340257 -115.41237480 -0.00195099 -0.00926632 0.20D-04 0.16D-03 2 2 0.10 + 3 1.11789559 -0.36353048 -115.41250271 -0.00012791 -0.00121076 0.95D-05 0.86D-05 3 3 0.13 + 4 1.11841422 -0.36352930 -115.41250153 0.00000118 -0.00025623 0.34D-06 0.68D-06 4 4 0.17 + 5 1.11851312 -0.36352973 -115.41250196 -0.00000044 -0.00003624 0.10D-06 0.49D-07 5 5 0.21 + 6 1.11853241 -0.36352836 -115.41250059 0.00000137 -0.00000440 0.16D-07 0.42D-08 6 6 0.25 + 7 1.11853726 -0.36352794 -115.41250017 0.00000042 -0.00000036 0.21D-08 0.73D-09 6 1 0.29 + 8 1.11853855 -0.36352804 -115.41250027 -0.00000010 0.00000076 0.26D-09 0.74D-10 6 3 0.33 + 9 1.11853963 -0.36352792 -115.41250015 0.00000012 -0.00000039 0.13D-10 0.11D-10 6 2 0.36 + 10 1.11853969 -0.36352792 -115.41250015 0.00000000 0.00000000 0.14D-11 0.12D-11 6 4 0.40 + 11 1.11853964 -0.36352791 -115.41250015 0.00000000 0.00000003 0.34D-12 0.86D-13 6 5 0.44 + 12 1.11853959 -0.36352792 -115.41250015 -0.00000000 0.00000003 0.33D-13 0.13D-13 6 6 0.48 + 13 1.11853957 -0.36352792 -115.41250015 -0.00000000 0.00000001 0.39D-14 0.16D-14 6 3 0.52 + 14 1.11853957 -0.36352792 -115.41250015 -0.00000000 0.00000000 0.29D-15 0.15D-15 6 1 0.56 + 15 1.11853957 -0.36352792 -115.41250015 0.00000000 -0.00000000 0.36D-16 0.32D-16 6 2 0.60 + 16 1.11853957 -0.36352792 -115.41250015 0.00000000 -0.00000000 0.32D-17 0.17D-17 6 5 0.63 + 17 1.11853957 -0.36352792 -115.41250015 -0.00000000 0.00000000 0.13D-18 0.13D-18 6 4 0.67 + 18 1.11853957 -0.36352792 -115.41250015 0.00000000 -0.00000000 0.27D-19 0.12D-19 6 3 0.71 + 19 1.11853957 -0.36352792 -115.41250015 0.00000000 -0.00000000 0.26D-20 0.10D-20 6 6 0.75 + 20 1.11853957 -0.36352792 -115.41250015 0.00000000 -0.00000000 0.42D-21 0.17D-21 6 1 0.79 + + Norm of t1 vector: 0.04175413 S-energy: -0.00000000 T1 diagnostic: 0.00789079 + D1 diagnostic: 0.01750568 + + + Total CPU time for triples: 0.20 sec + + + RESULTS + ======= + + Reference energy -115.048972231589 + CCSD singlet pair energy -0.254753677066 + CCSD triplet pair energy -0.108774242554 + CCSD correlation energy -0.363527919620 + + Triples (T) contribution -0.007750514022 + Total correlation energy -0.371278433642 + + CCSD total energy -115.412500151209 + CCSD[T] energy -115.420541311313 + CCSD-T energy -115.420100421018 + !CCSD(T) total energy -115.420250665231 + + Timing summary (sec): + + STEP CPU(USER) SYS CPU(TOT) WALL + Transformation 0.02 0.00 0.02 0.02 + CCSD iterations 0.77 0.05 0.82 0.85 + Triples 0.20 0.01 0.21 0.21 + + Program statistics: + + Available memory in ccsd: 999999704 + Min. memory needed in ccsd: 136801 + Max. memory used in ccsd: 163198 + Max. memory used in cckext: 182024 (20 integral passes) + + + + ********************************************************************************************************************************** + DATASETS * FILE NREC LENGTH (MB) RECORD NAMES + 1 20 10.56 500 610 700 900 950 970 1000 129 960 1100 + VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S + 1400 1410 1200 1210 1080 1600 1650 1300 1700 1380 + T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP + + 2 3 0.39 700 1000 2100 + GEOM BASIS RHF + + PROGRAMS * TOTAL CCSD(T) RHF INT + CPU TIMES * 1.33 1.00 0.10 0.19 + REAL TIME * 1.64 SEC + DISK USED * 24.77 MB + GA USED * 0.00 MB (max) 0.00 MB (current) + ********************************************************************************************************************************** + + CCSD(T) RHF-SCF + -115.42025067 -115.04897223 + ********************************************************************************************************************************** + Variable memory released diff --git a/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/93/input.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/93/input.dat new file mode 100644 index 00000000..8375e0c3 --- /dev/null +++ b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/93/input.dat @@ -0,0 +1,20 @@ +*** Optimization of min3 +memory,1000,m +gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 +geomtyp=xyz + + bohr + geometry = { + 6 + arbitrary comment + C -1.3753413452 -0.0238316060 0.0000003257 + O 1.3087762876 0.1164582117 0.0000002981 + H -2.0787731626 1.9039030056 -0.0000795559 + H -2.1092359756 -0.9763923757 1.6859751207 + H -2.1092288660 -0.9765241330 -1.6859032796 + H 1.9400789018 -1.5737452226 -0.0000013190 +} + +basis=cc-pvdz +{rhf;maxit,200} +{ccsd(t);maxit,200} diff --git a/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/93/output.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/93/output.dat new file mode 100644 index 00000000..3a0928e1 --- /dev/null +++ b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/93/output.dat @@ -0,0 +1,375 @@ + + Primary working directories : /tmp/601555.93.gen4.q + Secondary working directories : /tmp/601555.93.gen4.q + Wavefunction directory : /home/vulcan/mel64643/wfu/ + Main file repository : /tmp/601555.93.gen4.q/ + + ARCHNAME : Linux/x86_64 + FC : /opt/intel/compilers_and_libraries_2016.1.150/linux/bin/intel64/ifort + FCVERSION : 16.0.1 + BLASLIB : -mkl + id : ccgc + + Nodes nprocs + n031 1 + ga_uses_ma=false, calling ma_init with nominal heap. + GA-space will be limited to 8.0 MW (determined by -G option) + + Using customized tuning parameters: mindgm=10; mindgv=16; mindgc=4; mindgr=1; noblas=0; mincuda=1000; minvec=7 + default implementation of scratch files=df + + ***,Optimization of min3 + memory,1000,m + gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 + geomtyp=xyz + + bohr + geometry = { + 6 + arbitrary comment + C -1.3753413452 -0.0238316060 0.0000003257 + O 1.3087762876 0.1164582117 0.0000002981 + H -2.0787731626 1.9039030056 -0.0000795559 + H -2.1092359756 -0.9763923757 1.6859751207 + H -2.1092288660 -0.9765241330 -1.6859032796 + H 1.9400789018 -1.5737452226 -0.0000013190 + } + + basis=cc-pvdz + {rhf;maxit,200} + {ccsd(t);maxit,200} + + Variables initialized (661), CPU time= 0.00 sec + Commands initialized (458), CPU time= 0.01 sec, 486 directives. + Default parameters read. Elapsed time= 0.06 sec + + Checking input... + Passed +1 + + + *** PROGRAM SYSTEM MOLPRO *** + Copyright, University College Cardiff Consultants Limited, 2008 + + Version 2010.1 linked May 16 2016 07:17:05 + + + ********************************************************************************************************************************** + LABEL * Optimization of min3 + Linux-4.4.3/n031(x86_64) 64 bit mpp version DATE: 06-Nov-21 TIME: 15:39:46 + ********************************************************************************************************************************** + + SHA1: 9e8077add272b0f3cad6f7df79ec5211205f459d + ********************************************************************************************************************************** + + THRESHOLDS: + + ZERO = 1.00D-12 ONEINT = 1.00D-16 TWOINT = 1.00D-16 PREFAC = 1.00D-14 LOCALI = 1.00D-09 EORDER = 1.00D-04 + ENERGY = 1.00D-12 ETEST = 0.00D+00 EDENS = 0.00D+00 THRDEDEF= 1.00D-06 GRADIENT= 1.00D-02 STEP = 1.00D-03 + ORBITAL = 1.00D-10 CIVEC = 1.00D-05 COEFF = 1.00D-04 PRINTCI = 5.00D-02 PUNCHCI = 9.90D+01 OPTGRAD = 1.00D-06 + OPTENERG= 1.00D-06 OPTSTEP = 3.00D-04 THRGRAD = 1.00D-10 COMPRESS= 1.00D-13 VARMIN = 1.00D-07 VARMAX = 1.00D-03 + THRDOUB = 0.00D+00 THRDIV = 1.00D-05 THRRED = 1.00D-07 THRPSP = 1.00D+00 THRDC = 1.00D-10 THRCS = 1.00D-10 + THRNRM = 1.00D-08 THREQ = 0.00D+00 THRDE = 1.00D+00 THRREF = 1.00D-05 SPARFAC = 1.00D+00 THRDLP = 1.00D-07 + THRDIA = 1.00D-10 THRDLS = 1.00D-07 THRGPS = 0.00D+00 THRKEX = 0.00D+00 THRDIS = 2.00D-01 THRVAR = 1.00D-10 + THRLOC = 1.00D-06 THRGAP = 1.00D-06 THRLOCT = -1.00D+00 THRGAPT = -1.00D+00 THRORB = 1.00D-06 THRMLTP = 0.00D+00 + THRCPQCI= 1.00D-10 KEXTA = 0.00D+00 THRCOARS= 0.00D+00 SYMTOL = 1.00D-06 GRADTOL = 1.00D-06 THROVL = 1.00D-08 + THRORTH = 1.00D-08 GRID = 1.00D-06 GRIDMAX = 1.00D-03 DTMAX = 0.00D+00 + + SETTING GEOMTYP = XYZ + ZUNIT=BOHR + + + Variable memory set to 1000000000 words, buffer space 230000 words + + SETTING BASIS = CC-PVDZ + + + Recomputing integrals since basis changed + + + Using spherical harmonics + + Library entry C S cc-pVDZ selected for orbital group 1 + Library entry C P cc-pVDZ selected for orbital group 1 + Library entry C D cc-pVDZ selected for orbital group 1 + Library entry O S cc-pVDZ selected for orbital group 2 + Library entry O P cc-pVDZ selected for orbital group 2 + Library entry O D cc-pVDZ selected for orbital group 2 + Library entry H S cc-pVDZ selected for orbital group 3 + Library entry H P cc-pVDZ selected for orbital group 3 + +1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 + + Geometry written to block 1 of record 700 + + + Point group C1 + + + + ATOMIC COORDINATES + + NR ATOM CHARGE X Y Z + + 1 C 6.00 -1.375341345 -0.023831606 0.000000326 + 2 O 8.00 1.308776288 0.116458212 0.000000298 + 3 H 1.00 -2.078773163 1.903903006 -0.000079556 + 4 H 1.00 -2.109235976 -0.976392376 1.685975121 + 5 H 1.00 -2.109228866 -0.976524133 -1.685903280 + 6 H 1.00 1.940078902 -1.573745223 -0.000001319 + + Bond lengths in Bohr (Angstrom) + + 1-2 2.687781371 1-3 2.052066534 1-4 2.070865606 1-5 2.070865739 2-6 1.804253486 + ( 1.422312644) ( 1.085906841) ( 1.095854882) ( 1.095854952) ( 0.954769824) + + Bond angles + + 1-2-6 107.48907067 2-1-3 107.05512864 2-1-4 112.20466381 2-1-5 112.20465461 + + 3-1-4 108.09911975 3-1-5 108.09897164 4-1-5 109.00145994 + + NUCLEAR CHARGE: 18 + NUMBER OF PRIMITIVE AOS: 82 + NUMBER OF SYMMETRY AOS: 80 + NUMBER OF CONTRACTIONS: 48 ( 48A ) + NUMBER OF CORE ORBITALS: 2 ( 2A ) + NUMBER OF VALENCE ORBITALS: 12 ( 12A ) + + + NUCLEAR REPULSION ENERGY 40.31048104 + + + Eigenvalues of metric + + 1 0.966E-02 0.176E-01 0.367E-01 0.376E-01 0.378E-01 0.474E-01 0.479E-01 0.513E-01 + + + Contracted 2-electron integrals neglected if value below 1.0D-16 + AO integral compression algorithm 1 Integral accuracy 1.0D-16 + + 6.291 MB (compressed) written to integral file ( 98.1%) + + Node minimum: 6.291 MB, node maximum: 6.291 MB + + + NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 692076. BUFFER LENGTH: 32768 + NUMBER OF SEGMENTS: 1 SEGMENT LENGTH: 692076 RECORD LENGTH: 524288 + + Memory used in sort: 1.25 MW + + SORT1 READ 832256. AND WROTE 682148. INTEGRALS IN 2 RECORDS. CPU TIME: 0.01 SEC, REAL TIME: 0.02 SEC + SORT2 READ 682148. AND WROTE 692076. INTEGRALS IN 24 RECORDS. CPU TIME: 0.02 SEC, REAL TIME: 0.02 SEC + + FILE SIZES: FILE 1: 8.0 MBYTE, FILE 4: 8.4 MBYTE, TOTAL: 16.4 MBYTE + + OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 + + + ********************************************************************************************************************************** + DATASETS * FILE NREC LENGTH (MB) RECORD NAMES + 1 19 8.03 500 610 700 900 950 970 1000 129 960 1100 + VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S + 1400 1410 1200 1210 1080 1600 1650 1300 1700 + T V H0 H01 AOSYM SMH MOLCAS ERIS OPER + + PROGRAMS * TOTAL INT + CPU TIMES * 0.34 0.28 + REAL TIME * 0.52 SEC + DISK USED * 23.33 MB + GA USED * 0.00 MB (max) 0.00 MB (current) + ********************************************************************************************************************************** + +1PROGRAM * RHF-SCF (CLOSED SHELL) Authors: W. Meyer, H.-J. Werner + + + NUMBER OF ELECTRONS: 9+ 9- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet + CONVERGENCE THRESHOLDS: 1.00E-10 (Density) 1.00E-13 (Energy) + MAX. NUMBER OF ITERATIONS: 200 + INTERPOLATION TYPE: DIIS + INTERPOLATION STEPS: 2 (START) 1 (STEP) + LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) + + + + Orbital guess generated from atomic densities. Full valence occupancy: 14 + + Molecular orbital dump at record 2100.2 + + ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS + 1 0.000D+00 0.000D+00 -115.01437624 164.380633 -0.50226 -0.89419 -0.00000 0 + 2 0.000D+00 0.110D-01 -115.04268718 162.172266 -0.32067 -0.53267 -0.00000 1 + 3 0.205D-01 0.529D-02 -115.04869993 163.191878 -0.40438 -0.60663 -0.00000 2 + 4 0.638D-02 0.112D-02 -115.04915996 163.036924 -0.39381 -0.59575 -0.00000 3 + 5 0.204D-02 0.200D-03 -115.04918052 163.043218 -0.39646 -0.59149 -0.00000 4 + 6 0.430D-03 0.348D-04 -115.04918128 163.043365 -0.39670 -0.59129 -0.00000 5 + 7 0.918D-04 0.718D-05 -115.04918131 163.042189 -0.39682 -0.59112 -0.00000 6 + 8 0.146D-04 0.231D-05 -115.04918131 163.042559 -0.39685 -0.59110 -0.00000 7 + 9 0.489D-05 0.474D-06 -115.04918131 163.042519 -0.39686 -0.59110 -0.00000 6 + 10 0.136D-05 0.815D-07 -115.04918131 163.042518 -0.39686 -0.59110 -0.00000 6 + 11 0.222D-06 0.304D-07 -115.04918131 163.042523 -0.39686 -0.59110 -0.00000 6 + 12 0.548D-07 0.122D-07 -115.04918131 163.042521 -0.39686 -0.59110 -0.00000 7 + 13 0.225D-07 0.276D-08 -115.04918131 163.042522 -0.39686 -0.59110 -0.00000 7 + 14 0.684D-08 0.614D-09 -115.04918131 163.042522 -0.39686 -0.59110 -0.00000 7 + 15 0.159D-08 0.139D-09 -115.04918131 163.042522 -0.39686 -0.59110 -0.00000 7 + 16 0.307D-09 0.413D-10 -115.04918131 163.042522 -0.39686 -0.59110 -0.00000 7 + 17 0.803D-10 0.147D-10 -115.04918131 163.042522 -0.39686 -0.59110 -0.00000 7 + 18 0.376D-10 0.245D-11 -115.04918131 163.042522 -0.39686 -0.59110 -0.00000 0 + + Final occupancy: 9 + + !RHF STATE 1.1 Energy -115.049181313671 + Nuclear energy 40.31048104 + One-electron energy -236.88092320 + Two-electron energy 81.52126084 + Virial quotient -1.00086890 + !RHF STATE 1.1 Dipole moment -0.39685890 -0.59109839 -0.00000280 + Dipole moment /Debye -1.00864865 -1.50232386 -0.00000712 + + Orbital energies: + + 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 + -20.549438 -11.274835 -1.350336 -0.921980 -0.683035 -0.613560 -0.585381 -0.497322 -0.443313 0.184916 + + 11.1 + 0.224755 + + + ********************************************************************************************************************************** + DATASETS * FILE NREC LENGTH (MB) RECORD NAMES + 1 19 8.03 500 610 700 900 950 970 1000 129 960 1100 + VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S + 1400 1410 1200 1210 1080 1600 1650 1300 1700 + T V H0 H01 AOSYM SMH MOLCAS ERIS OPER + + 2 3 0.39 700 1000 2100 + GEOM BASIS RHF + + PROGRAMS * TOTAL RHF INT + CPU TIMES * 0.44 0.10 0.28 + REAL TIME * 0.66 SEC + DISK USED * 23.33 MB + GA USED * 0.00 MB (max) 0.00 MB (current) + ********************************************************************************************************************************** + + +1PROGRAM * CCSD (Closed-shell coupled cluster) Authors: C. Hampel, H.-J. Werner, 1991, M. Deegan, P.J. Knowles, 1992 + + + Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-12 + + CCSD(T) terms to be evaluated (factor= 1.000) + + + Number of core orbitals: 2 ( 2 ) + Number of closed-shell orbitals: 7 ( 7 ) + Number of external orbitals: 39 ( 39 ) + + Molecular orbitals read from record 2100.2 Type=RHF/CANONICAL (state 1.1) + + Number of N-1 electron functions: 7 + Number of N-2 electron functions: 28 + Number of singly external CSFs: 273 + Number of doubly external CSFs: 37401 + Total number of CSFs: 37675 + + Length of J-op integral file: 0.00 MB + Length of K-op integral file: 0.19 MB + Length of 3-ext integral record: 0.00 MB + + Memory could be reduced to 0.96 Mwords without degradation in triples + + Integral transformation finished. Total CPU: 0.02 sec, npass= 1 Memory used: 0.66 MW + + Reference energy: -115.04918131 + + MP2 singlet pair energy: -0.21853059 + MP2 triplet pair energy: -0.11977521 + MP2 correlation energy: -0.33830580 + MP2 total energy: -115.38748712 + + SCS-MP2 correlation energy: -0.33676351 (PS= 1.200000 PT= 0.333333) + SCS-MP2 total energy: -115.38594482 + + ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME + 1 1.10722184 -0.36111938 -115.41030069 -0.02281358 -0.01414769 0.91D-03 0.17D-02 1 1 0.07 + 2 1.11572875 -0.36305932 -115.41224064 -0.00193995 -0.00923665 0.20D-04 0.16D-03 2 2 0.12 + 3 1.11760114 -0.36318629 -115.41236761 -0.00012697 -0.00119898 0.95D-05 0.86D-05 3 3 0.17 + 4 1.11811393 -0.36318478 -115.41236609 0.00000152 -0.00025402 0.33D-06 0.67D-06 4 4 0.22 + 5 1.11821166 -0.36318515 -115.41236647 -0.00000038 -0.00003597 0.98D-07 0.49D-07 5 5 0.27 + 6 1.11823058 -0.36318381 -115.41236512 0.00000135 -0.00000435 0.16D-07 0.41D-08 6 6 0.32 + 7 1.11823527 -0.36318339 -115.41236470 0.00000042 -0.00000035 0.20D-08 0.71D-09 6 1 0.37 + 8 1.11823652 -0.36318349 -115.41236481 -0.00000010 0.00000074 0.25D-09 0.71D-10 6 3 0.42 + 9 1.11823758 -0.36318337 -115.41236468 0.00000012 -0.00000038 0.12D-10 0.10D-10 6 2 0.47 + 10 1.11823751 -0.36318337 -115.41236468 -0.00000000 0.00000007 0.11D-11 0.86D-12 6 5 0.52 + 11 1.11823754 -0.36318337 -115.41236468 0.00000000 -0.00000000 0.19D-12 0.49D-13 6 4 0.57 + 12 1.11823752 -0.36318337 -115.41236468 -0.00000000 0.00000001 0.18D-13 0.98D-14 6 1 0.62 + 13 1.11823753 -0.36318337 -115.41236468 -0.00000000 -0.00000000 0.23D-14 0.92D-15 6 6 0.67 + 14 1.11823753 -0.36318337 -115.41236468 0.00000000 -0.00000000 0.22D-15 0.12D-15 6 3 0.73 + 15 1.11823753 -0.36318337 -115.41236468 -0.00000000 -0.00000000 0.24D-16 0.16D-16 6 2 0.78 + 16 1.11823753 -0.36318337 -115.41236468 -0.00000000 -0.00000000 0.54D-17 0.16D-17 6 5 0.83 + 17 1.11823753 -0.36318337 -115.41236468 -0.00000000 -0.00000000 0.52D-18 0.25D-18 6 4 0.88 + 18 1.11823753 -0.36318337 -115.41236468 0.00000000 -0.00000000 0.81D-19 0.41D-19 6 1 0.93 + 19 1.11823753 -0.36318337 -115.41236468 -0.00000000 -0.00000000 0.90D-20 0.42D-20 6 6 0.98 + 20 1.11823753 -0.36318337 -115.41236468 0.00000000 0.00000000 0.13D-20 0.54D-21 6 3 1.02 + + Norm of t1 vector: 0.04159078 S-energy: -0.00000000 T1 diagnostic: 0.00785992 + D1 diagnostic: 0.01753535 + + + Total CPU time for triples: 0.25 sec + + + RESULTS + ======= + + Reference energy -115.049181313671 + CCSD singlet pair energy -0.254456303698 + CCSD triplet pair energy -0.108727066850 + CCSD correlation energy -0.363183370548 + + Triples (T) contribution -0.007726987233 + Total correlation energy -0.370910357781 + + CCSD total energy -115.412364684220 + CCSD[T] energy -115.420381214945 + CCSD-T energy -115.419941875225 + !CCSD(T) total energy -115.420091671453 + + Timing summary (sec): + + STEP CPU(USER) SYS CPU(TOT) WALL + Transformation 0.02 0.00 0.02 0.03 + CCSD iterations 1.00 0.05 1.05 1.08 + Triples 0.25 0.01 0.26 0.25 + + Program statistics: + + Available memory in ccsd: 999999704 + Min. memory needed in ccsd: 136801 + Max. memory used in ccsd: 163198 + Max. memory used in cckext: 182024 (20 integral passes) + + + + ********************************************************************************************************************************** + DATASETS * FILE NREC LENGTH (MB) RECORD NAMES + 1 20 10.56 500 610 700 900 950 970 1000 129 960 1100 + VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S + 1400 1410 1200 1210 1080 1600 1650 1300 1700 1380 + T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP + + 2 3 0.39 700 1000 2100 + GEOM BASIS RHF + + PROGRAMS * TOTAL CCSD(T) RHF INT + CPU TIMES * 1.73 1.28 0.10 0.28 + REAL TIME * 2.05 SEC + DISK USED * 24.76 MB + GA USED * 0.00 MB (max) 0.00 MB (current) + ********************************************************************************************************************************** + + CCSD(T) RHF-SCF + -115.42009167 -115.04918131 + ********************************************************************************************************************************** + Variable memory released diff --git a/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/94/input.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/94/input.dat new file mode 100644 index 00000000..980975f6 --- /dev/null +++ b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/94/input.dat @@ -0,0 +1,20 @@ +*** Optimization of min3 +memory,1000,m +gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 +geomtyp=xyz + + bohr + geometry = { + 6 + arbitrary comment + C -1.3759275847 -0.0232553736 0.0000003444 + O 1.3028392548 0.1248220948 0.0000002949 + H -2.0768055127 1.9044820854 -0.0000797263 + H -2.1084826285 -0.9771731169 1.6769281861 + H -2.1084756534 -0.9773039324 -1.6768562041 + H 1.9431279644 -1.5817038773 -0.0000013051 +} + +basis=cc-pvdz +{rhf;maxit,200} +{ccsd(t);maxit,200} diff --git a/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/94/output.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/94/output.dat new file mode 100644 index 00000000..238fa73e --- /dev/null +++ b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/94/output.dat @@ -0,0 +1,373 @@ + + Primary working directories : /tmp/601555.94.gen4.q + Secondary working directories : /tmp/601555.94.gen4.q + Wavefunction directory : /home/vulcan/mel64643/wfu/ + Main file repository : /tmp/601555.94.gen4.q/ + + ARCHNAME : Linux/x86_64 + FC : /opt/intel/compilers_and_libraries_2016.1.150/linux/bin/intel64/ifort + FCVERSION : 16.0.1 + BLASLIB : -mkl + id : ccgc + + Nodes nprocs + n035 1 + ga_uses_ma=false, calling ma_init with nominal heap. + GA-space will be limited to 8.0 MW (determined by -G option) + + Using customized tuning parameters: mindgm=10; mindgv=16; mindgc=4; mindgr=1; noblas=0; mincuda=1000; minvec=7 + default implementation of scratch files=df + + ***,Optimization of min3 + memory,1000,m + gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 + geomtyp=xyz + + bohr + geometry = { + 6 + arbitrary comment + C -1.3759275847 -0.0232553736 0.0000003444 + O 1.3028392548 0.1248220948 0.0000002949 + H -2.0768055127 1.9044820854 -0.0000797263 + H -2.1084826285 -0.9771731169 1.6769281861 + H -2.1084756534 -0.9773039324 -1.6768562041 + H 1.9431279644 -1.5817038773 -0.0000013051 + } + + basis=cc-pvdz + {rhf;maxit,200} + {ccsd(t);maxit,200} + + Variables initialized (661), CPU time= 0.00 sec + Commands initialized (458), CPU time= 0.00 sec, 486 directives. + Default parameters read. Elapsed time= 0.05 sec + + Checking input... + Passed +1 + + + *** PROGRAM SYSTEM MOLPRO *** + Copyright, University College Cardiff Consultants Limited, 2008 + + Version 2010.1 linked May 16 2016 07:17:05 + + + ********************************************************************************************************************************** + LABEL * Optimization of min3 + Linux-4.4.3/n035(x86_64) 64 bit mpp version DATE: 06-Nov-21 TIME: 15:39:46 + ********************************************************************************************************************************** + + SHA1: 9e8077add272b0f3cad6f7df79ec5211205f459d + ********************************************************************************************************************************** + + THRESHOLDS: + + ZERO = 1.00D-12 ONEINT = 1.00D-16 TWOINT = 1.00D-16 PREFAC = 1.00D-14 LOCALI = 1.00D-09 EORDER = 1.00D-04 + ENERGY = 1.00D-12 ETEST = 0.00D+00 EDENS = 0.00D+00 THRDEDEF= 1.00D-06 GRADIENT= 1.00D-02 STEP = 1.00D-03 + ORBITAL = 1.00D-10 CIVEC = 1.00D-05 COEFF = 1.00D-04 PRINTCI = 5.00D-02 PUNCHCI = 9.90D+01 OPTGRAD = 1.00D-06 + OPTENERG= 1.00D-06 OPTSTEP = 3.00D-04 THRGRAD = 1.00D-10 COMPRESS= 1.00D-13 VARMIN = 1.00D-07 VARMAX = 1.00D-03 + THRDOUB = 0.00D+00 THRDIV = 1.00D-05 THRRED = 1.00D-07 THRPSP = 1.00D+00 THRDC = 1.00D-10 THRCS = 1.00D-10 + THRNRM = 1.00D-08 THREQ = 0.00D+00 THRDE = 1.00D+00 THRREF = 1.00D-05 SPARFAC = 1.00D+00 THRDLP = 1.00D-07 + THRDIA = 1.00D-10 THRDLS = 1.00D-07 THRGPS = 0.00D+00 THRKEX = 0.00D+00 THRDIS = 2.00D-01 THRVAR = 1.00D-10 + THRLOC = 1.00D-06 THRGAP = 1.00D-06 THRLOCT = -1.00D+00 THRGAPT = -1.00D+00 THRORB = 1.00D-06 THRMLTP = 0.00D+00 + THRCPQCI= 1.00D-10 KEXTA = 0.00D+00 THRCOARS= 0.00D+00 SYMTOL = 1.00D-06 GRADTOL = 1.00D-06 THROVL = 1.00D-08 + THRORTH = 1.00D-08 GRID = 1.00D-06 GRIDMAX = 1.00D-03 DTMAX = 0.00D+00 + + SETTING GEOMTYP = XYZ + ZUNIT=BOHR + + + Variable memory set to 1000000000 words, buffer space 230000 words + + SETTING BASIS = CC-PVDZ + + + Recomputing integrals since basis changed + + + Using spherical harmonics + + Library entry C S cc-pVDZ selected for orbital group 1 + Library entry C P cc-pVDZ selected for orbital group 1 + Library entry C D cc-pVDZ selected for orbital group 1 + Library entry O S cc-pVDZ selected for orbital group 2 + Library entry O P cc-pVDZ selected for orbital group 2 + Library entry O D cc-pVDZ selected for orbital group 2 + Library entry H S cc-pVDZ selected for orbital group 3 + Library entry H P cc-pVDZ selected for orbital group 3 + +1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 + + Geometry written to block 1 of record 700 + + + Point group C1 + + + + ATOMIC COORDINATES + + NR ATOM CHARGE X Y Z + + 1 C 6.00 -1.375927585 -0.023255374 0.000000344 + 2 O 8.00 1.302839255 0.124822095 0.000000295 + 3 H 1.00 -2.076805513 1.904482085 -0.000079726 + 4 H 1.00 -2.108482629 -0.977173117 1.676928186 + 5 H 1.00 -2.108475653 -0.977303932 -1.676856204 + 6 H 1.00 1.943127964 -1.581703877 -0.000001305 + + Bond lengths in Bohr (Angstrom) + + 1-2 2.682856447 1-3 2.051195161 1-4 2.063657660 1-5 2.063657726 2-6 1.822690463 + ( 1.419706487) ( 1.085445730) ( 1.092040601) ( 1.092040636) ( 0.964526252) + + Bond angles + + 1-2-6 107.40210706 2-1-3 106.81603296 2-1-4 112.33065084 2-1-5 112.33065591 + + 3-1-4 108.24991832 3-1-5 108.24975420 4-1-5 108.69804964 + + NUCLEAR CHARGE: 18 + NUMBER OF PRIMITIVE AOS: 82 + NUMBER OF SYMMETRY AOS: 80 + NUMBER OF CONTRACTIONS: 48 ( 48A ) + NUMBER OF CORE ORBITALS: 2 ( 2A ) + NUMBER OF VALENCE ORBITALS: 12 ( 12A ) + + + NUCLEAR REPULSION ENERGY 40.33184294 + + + Eigenvalues of metric + + 1 0.964E-02 0.176E-01 0.365E-01 0.371E-01 0.383E-01 0.472E-01 0.472E-01 0.517E-01 + + + Contracted 2-electron integrals neglected if value below 1.0D-16 + AO integral compression algorithm 1 Integral accuracy 1.0D-16 + + 6.291 MB (compressed) written to integral file ( 98.3%) + + Node minimum: 6.291 MB, node maximum: 6.291 MB + + + NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 692076. BUFFER LENGTH: 32768 + NUMBER OF SEGMENTS: 1 SEGMENT LENGTH: 692076 RECORD LENGTH: 524288 + + Memory used in sort: 1.25 MW + + SORT1 READ 832256. AND WROTE 682148. INTEGRALS IN 2 RECORDS. CPU TIME: 0.01 SEC, REAL TIME: 0.01 SEC + SORT2 READ 682148. AND WROTE 692076. INTEGRALS IN 24 RECORDS. CPU TIME: 0.02 SEC, REAL TIME: 0.03 SEC + + FILE SIZES: FILE 1: 8.0 MBYTE, FILE 4: 8.4 MBYTE, TOTAL: 16.4 MBYTE + + OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 + + + ********************************************************************************************************************************** + DATASETS * FILE NREC LENGTH (MB) RECORD NAMES + 1 19 8.03 500 610 700 900 950 970 1000 129 960 1100 + VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S + 1400 1410 1200 1210 1080 1600 1650 1300 1700 + T V H0 H01 AOSYM SMH MOLCAS ERIS OPER + + PROGRAMS * TOTAL INT + CPU TIMES * 0.34 0.29 + REAL TIME * 0.52 SEC + DISK USED * 23.34 MB + GA USED * 0.00 MB (max) 0.00 MB (current) + ********************************************************************************************************************************** + +1PROGRAM * RHF-SCF (CLOSED SHELL) Authors: W. Meyer, H.-J. Werner + + + NUMBER OF ELECTRONS: 9+ 9- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet + CONVERGENCE THRESHOLDS: 1.00E-10 (Density) 1.00E-13 (Energy) + MAX. NUMBER OF ITERATIONS: 200 + INTERPOLATION TYPE: DIIS + INTERPOLATION STEPS: 2 (START) 1 (STEP) + LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) + + + + Orbital guess generated from atomic densities. Full valence occupancy: 14 + + Molecular orbital dump at record 2100.2 + + ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS + 1 0.000D+00 0.000D+00 -115.01402398 164.451680 -0.48797 -0.90763 -0.00000 0 + 2 0.000D+00 0.109D-01 -115.04243293 162.216283 -0.31416 -0.53786 -0.00000 1 + 3 0.204D-01 0.530D-02 -115.04845941 163.248262 -0.39768 -0.61371 -0.00000 2 + 4 0.639D-02 0.113D-02 -115.04892699 163.090698 -0.38814 -0.60208 -0.00000 3 + 5 0.204D-02 0.204D-03 -115.04894847 163.097007 -0.39123 -0.59766 -0.00000 4 + 6 0.436D-03 0.362D-04 -115.04894930 163.097326 -0.39161 -0.59743 -0.00000 5 + 7 0.946D-04 0.770D-05 -115.04894934 163.096067 -0.39177 -0.59725 -0.00000 6 + 8 0.156D-04 0.250D-05 -115.04894934 163.096462 -0.39182 -0.59722 -0.00000 7 + 9 0.535D-05 0.508D-06 -115.04894934 163.096422 -0.39184 -0.59722 -0.00000 6 + 10 0.147D-05 0.946D-07 -115.04894934 163.096421 -0.39184 -0.59722 -0.00000 6 + 11 0.250D-06 0.351D-07 -115.04894934 163.096427 -0.39184 -0.59722 -0.00000 6 + 12 0.637D-07 0.151D-07 -115.04894934 163.096425 -0.39184 -0.59722 -0.00000 7 + 13 0.284D-07 0.324D-08 -115.04894934 163.096425 -0.39184 -0.59722 -0.00000 7 + 14 0.810D-08 0.670D-09 -115.04894934 163.096425 -0.39184 -0.59722 -0.00000 7 + 15 0.170D-08 0.158D-09 -115.04894934 163.096425 -0.39184 -0.59722 -0.00000 7 + 16 0.353D-09 0.482D-10 -115.04894934 163.096425 -0.39184 -0.59722 -0.00000 7 + 17 0.917D-10 0.159D-10 -115.04894934 163.096425 -0.39184 -0.59722 -0.00000 0 + + Final occupancy: 9 + + !RHF STATE 1.1 Energy -115.048949339062 + Nuclear energy 40.33184294 + One-electron energy -236.92900477 + Two-electron energy 81.54821249 + Virial quotient -1.00087575 + !RHF STATE 1.1 Dipole moment -0.39183932 -0.59722395 -0.00000278 + Dipole moment /Debye -0.99589098 -1.51789244 -0.00000706 + + Orbital energies: + + 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 + -20.550240 -11.273511 -1.349039 -0.921725 -0.682311 -0.614147 -0.585183 -0.497145 -0.442989 0.184397 + + 11.1 + 0.224185 + + + ********************************************************************************************************************************** + DATASETS * FILE NREC LENGTH (MB) RECORD NAMES + 1 19 8.03 500 610 700 900 950 970 1000 129 960 1100 + VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S + 1400 1410 1200 1210 1080 1600 1650 1300 1700 + T V H0 H01 AOSYM SMH MOLCAS ERIS OPER + + 2 3 0.39 700 1000 2100 + GEOM BASIS RHF + + PROGRAMS * TOTAL RHF INT + CPU TIMES * 0.44 0.10 0.29 + REAL TIME * 0.65 SEC + DISK USED * 23.34 MB + GA USED * 0.00 MB (max) 0.00 MB (current) + ********************************************************************************************************************************** + + +1PROGRAM * CCSD (Closed-shell coupled cluster) Authors: C. Hampel, H.-J. Werner, 1991, M. Deegan, P.J. Knowles, 1992 + + + Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-12 + + CCSD(T) terms to be evaluated (factor= 1.000) + + + Number of core orbitals: 2 ( 2 ) + Number of closed-shell orbitals: 7 ( 7 ) + Number of external orbitals: 39 ( 39 ) + + Molecular orbitals read from record 2100.2 Type=RHF/CANONICAL (state 1.1) + + Number of N-1 electron functions: 7 + Number of N-2 electron functions: 28 + Number of singly external CSFs: 273 + Number of doubly external CSFs: 37401 + Total number of CSFs: 37675 + + Length of J-op integral file: 0.00 MB + Length of K-op integral file: 0.19 MB + Length of 3-ext integral record: 0.00 MB + + Memory could be reduced to 0.96 Mwords without degradation in triples + + Integral transformation finished. Total CPU: 0.03 sec, npass= 1 Memory used: 0.66 MW + + Reference energy: -115.04894934 + + MP2 singlet pair energy: -0.21865220 + MP2 triplet pair energy: -0.11988236 + MP2 correlation energy: -0.33853456 + MP2 total energy: -115.38748390 + + SCS-MP2 correlation energy: -0.33697611 (PS= 1.200000 PT= 0.333333) + SCS-MP2 total energy: -115.38592544 + + ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME + 1 1.10728123 -0.36129922 -115.41024856 -0.02276467 -0.01408579 0.91D-03 0.17D-02 1 1 0.08 + 2 1.11579513 -0.36324331 -115.41219265 -0.00194408 -0.00924734 0.20D-04 0.16D-03 2 2 0.13 + 3 1.11767533 -0.36336998 -115.41231932 -0.00012667 -0.00120456 0.95D-05 0.86D-05 3 3 0.17 + 4 1.11819030 -0.36336873 -115.41231807 0.00000125 -0.00025475 0.34D-06 0.67D-06 4 4 0.22 + 5 1.11828853 -0.36336914 -115.41231848 -0.00000041 -0.00003606 0.10D-06 0.49D-07 5 5 0.27 + 6 1.11830773 -0.36336776 -115.41231710 0.00000137 -0.00000436 0.16D-07 0.41D-08 6 6 0.32 + 7 1.11831260 -0.36336734 -115.41231668 0.00000042 -0.00000036 0.21D-08 0.73D-09 6 1 0.38 + 8 1.11831389 -0.36336745 -115.41231679 -0.00000010 0.00000076 0.26D-09 0.74D-10 6 3 0.43 + 9 1.11831497 -0.36336732 -115.41231666 0.00000012 -0.00000039 0.13D-10 0.10D-10 6 2 0.48 + 10 1.11831502 -0.36336732 -115.41231666 0.00000000 0.00000000 0.14D-11 0.12D-11 6 4 0.53 + 11 1.11831498 -0.36336732 -115.41231666 0.00000000 0.00000003 0.34D-12 0.85D-13 6 5 0.58 + 12 1.11831493 -0.36336732 -115.41231666 -0.00000000 0.00000003 0.34D-13 0.13D-13 6 6 0.63 + 13 1.11831491 -0.36336733 -115.41231667 -0.00000000 0.00000001 0.38D-14 0.16D-14 6 3 0.67 + 14 1.11831491 -0.36336733 -115.41231667 -0.00000000 0.00000000 0.28D-15 0.14D-15 6 1 0.72 + 15 1.11831491 -0.36336733 -115.41231667 0.00000000 -0.00000000 0.35D-16 0.31D-16 6 2 0.77 + 16 1.11831491 -0.36336733 -115.41231666 0.00000000 -0.00000000 0.31D-17 0.16D-17 6 5 0.82 + 17 1.11831491 -0.36336733 -115.41231666 -0.00000000 0.00000000 0.13D-18 0.12D-18 6 4 0.88 + 18 1.11831491 -0.36336733 -115.41231666 0.00000000 -0.00000000 0.27D-19 0.12D-19 6 3 0.93 + 19 1.11831491 -0.36336733 -115.41231666 0.00000000 -0.00000000 0.26D-20 0.10D-20 6 6 0.98 + + Norm of t1 vector: 0.04171143 S-energy: -0.00000000 T1 diagnostic: 0.00788272 + D1 diagnostic: 0.01753535 + + + Total CPU time for triples: 0.25 sec + + + RESULTS + ======= + + Reference energy -115.048949339062 + CCSD singlet pair energy -0.254583475290 + CCSD triplet pair energy -0.108783850645 + CCSD correlation energy -0.363367325935 + + Triples (T) contribution -0.007735118338 + Total correlation energy -0.371102444273 + + CCSD total energy -115.412316664997 + CCSD[T] energy -115.420341036002 + CCSD-T energy -115.419902278259 + !CCSD(T) total energy -115.420051783335 + + Timing summary (sec): + + STEP CPU(USER) SYS CPU(TOT) WALL + Transformation 0.03 0.00 0.03 0.03 + CCSD iterations 0.95 0.05 1.00 1.03 + Triples 0.25 0.01 0.26 0.25 + + Program statistics: + + Available memory in ccsd: 999999704 + Min. memory needed in ccsd: 136801 + Max. memory used in ccsd: 163198 + Max. memory used in cckext: 182024 (19 integral passes) + + + + ********************************************************************************************************************************** + DATASETS * FILE NREC LENGTH (MB) RECORD NAMES + 1 20 10.56 500 610 700 900 950 970 1000 129 960 1100 + VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S + 1400 1410 1200 1210 1080 1600 1650 1300 1700 1380 + T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP + + 2 3 0.39 700 1000 2100 + GEOM BASIS RHF + + PROGRAMS * TOTAL CCSD(T) RHF INT + CPU TIMES * 1.68 1.24 0.10 0.29 + REAL TIME * 1.98 SEC + DISK USED * 24.77 MB + GA USED * 0.00 MB (max) 0.00 MB (current) + ********************************************************************************************************************************** + + CCSD(T) RHF-SCF + -115.42005178 -115.04894934 + ********************************************************************************************************************************** + Variable memory released diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/145/input.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/95/input.dat similarity index 100% rename from Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/145/input.dat rename to examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/95/input.dat diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/100/output.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/95/output.dat similarity index 100% rename from Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/100/output.dat rename to examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/95/output.dat diff --git a/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/96/input.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/96/input.dat new file mode 100644 index 00000000..52a8dfab --- /dev/null +++ b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/96/input.dat @@ -0,0 +1,20 @@ +*** Optimization of min3 +memory,1000,m +gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 +geomtyp=xyz + + bohr + geometry = { + 6 + arbitrary comment + C -1.3750262472 -0.0232115153 0.0008257328 + O 1.3042847500 0.1253130861 -0.0015430262 + H -2.0765260440 1.9092824239 0.0008421701 + H -2.1159757031 -0.9787825256 1.6839352296 + H -2.1026440146 -0.9815176722 -1.6796783993 + H 1.9421630989 -1.5812159170 -0.0043901170 +} + +basis=cc-pvdz +{rhf;maxit,200} +{ccsd(t);maxit,200} diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/96/output.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/96/output.dat similarity index 100% rename from Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/96/output.dat rename to examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/96/output.dat diff --git a/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/97/input.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/97/input.dat new file mode 100644 index 00000000..39ad443f --- /dev/null +++ b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/97/input.dat @@ -0,0 +1,20 @@ +*** Optimization of min3 +memory,1000,m +gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 +geomtyp=xyz + + bohr + geometry = { + 6 + arbitrary comment + C -1.3751125235 -0.0253443551 -0.0008217787 + O 1.3077484009 0.1160871113 0.0015500218 + H -2.0792282545 1.9099359338 -0.0010091338 + H -2.1020023539 -0.9797584797 1.6799927443 + H -2.1153107841 -0.9772830375 -1.6840980134 + H 1.9401813552 -1.5737692927 0.0043777498 +} + +basis=cc-pvdz +{rhf;maxit,200} +{ccsd(t);maxit,200} diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/97/output.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/97/output.dat similarity index 100% rename from Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/97/output.dat rename to examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/97/output.dat diff --git a/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/98/input.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/98/input.dat new file mode 100644 index 00000000..1dc5f5eb --- /dev/null +++ b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/98/input.dat @@ -0,0 +1,20 @@ +*** Optimization of min3 +memory,1000,m +gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 +geomtyp=xyz + + bohr + geometry = { + 6 + arbitrary comment + C -1.3744702170 -0.0240613528 0.0000003481 + O 1.3022151633 0.1258575248 0.0000002856 + H -2.0682955507 1.9074997212 -0.0000799193 + H -2.1119106102 -0.9817271685 1.6808794218 + H -2.1119040882 -0.9818583088 -1.6808072167 + H 1.9406411429 -1.5758425359 -0.0000013295 +} + +basis=cc-pvdz +{rhf;maxit,200} +{ccsd(t);maxit,200} diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/109/output.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/98/output.dat similarity index 57% rename from Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/109/output.dat rename to examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/98/output.dat index 87b9951a..653f9988 100644 --- a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/109/output.dat +++ b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/98/output.dat @@ -1,8 +1,8 @@ - Primary working directories : /tmp/795519.109.gen4.q - Secondary working directories : /tmp/795519.109.gen4.q + Primary working directories : /tmp/601555.98.gen4.q + Secondary working directories : /tmp/601555.98.gen4.q Wavefunction directory : /home/vulcan/mel64643/wfu/ - Main file repository : /tmp/795519.109.gen4.q/ + Main file repository : /tmp/601555.98.gen4.q/ ARCHNAME : Linux/x86_64 FC : /opt/intel/compilers_and_libraries_2016.1.150/linux/bin/intel64/ifort @@ -11,7 +11,7 @@ id : ccgc Nodes nprocs - n059 1 + n049 1 ga_uses_ma=false, calling ma_init with nominal heap. GA-space will be limited to 8.0 MW (determined by -G option) @@ -27,19 +27,19 @@ geometry = { 6 arbitrary comment - C -1.3753747689 -0.0244138983 0.0000003865 - O 1.2980204057 0.1180086402 0.0000002810 - H -2.0776464821 1.9055368612 -0.0000797465 - H -2.1064214783 -0.9757259922 1.6785374938 - H -2.1064143758 -0.9758569035 -1.6784655265 - H 1.9441125394 -1.5776808274 -0.0000012983 + C -1.3744702170 -0.0240613528 0.0000003481 + O 1.3022151633 0.1258575248 0.0000002856 + H -2.0682955507 1.9074997212 -0.0000799193 + H -2.1119106102 -0.9817271685 1.6808794218 + H -2.1119040882 -0.9818583088 -1.6808072167 + H 1.9406411429 -1.5758425359 -0.0000013295 } basis=cc-pvdz {rhf;maxit,200} {ccsd(t);maxit,200} - Variables initialized (661), CPU time= 0.00 sec + Variables initialized (661), CPU time= 0.01 sec Commands initialized (458), CPU time= 0.00 sec, 486 directives. Default parameters read. Elapsed time= 0.05 sec @@ -56,7 +56,7 @@ ********************************************************************************************************************************** LABEL * Optimization of min3 - Linux-4.4.3/n059(x86_64) 64 bit mpp version DATE: 24-Oct-22 TIME: 15:43:06 + Linux-4.4.3/n049(x86_64) 64 bit mpp version DATE: 06-Nov-21 TIME: 15:39:46 ********************************************************************************************************************************** SHA1: 9e8077add272b0f3cad6f7df79ec5211205f459d @@ -111,23 +111,23 @@ NR ATOM CHARGE X Y Z - 1 C 6.00 -1.375374769 -0.024413898 0.000000387 - 2 O 8.00 1.298020406 0.118008640 0.000000281 - 3 H 1.00 -2.077646482 1.905536861 -0.000079746 - 4 H 1.00 -2.106421478 -0.975725992 1.678537494 - 5 H 1.00 -2.106414376 -0.975856903 -1.678465526 - 6 H 1.00 1.944112539 -1.577680827 -0.000001298 + 1 C 6.00 -1.374470217 -0.024061353 0.000000348 + 2 O 8.00 1.302215163 0.125857525 0.000000286 + 3 H 1.00 -2.068295551 1.907499721 -0.000079919 + 4 H 1.00 -2.111910610 -0.981727168 1.680879422 + 5 H 1.00 -2.111904088 -0.981858309 -1.680807217 + 6 H 1.00 1.940641143 -1.575842536 -0.000001329 Bond lengths in Bohr (Angstrom) - 1-2 2.677186198 1-3 2.053751567 1-4 2.063228250 1-5 2.063228179 2-6 1.814606794 - ( 1.416705920) ( 1.086798522) ( 1.091813367) ( 1.091813329) ( 0.960248559) + 1-2 2.680880507 1-3 2.052394159 1-4 2.070337318 1-5 2.070337604 2-6 1.817517766 + ( 1.418660865) ( 1.086080213) ( 1.095575323) ( 1.095575475) ( 0.961788978) Bond angles - 1-2-6 107.80836258 2-1-3 106.94597247 2-1-4 112.23144429 2-1-5 112.23143728 + 1-2-6 107.35882096 2-1-3 106.55277545 2-1-4 112.42683341 2-1-5 112.42685240 - 3-1-4 108.18934835 3-1-5 108.18918722 4-1-5 108.88487037 + 3-1-4 108.35780778 3-1-5 108.35763462 4-1-5 108.55793253 NUCLEAR CHARGE: 18 NUMBER OF PRIMITIVE AOS: 82 @@ -137,20 +137,20 @@ NUMBER OF VALENCE ORBITALS: 12 ( 12A ) - NUCLEAR REPULSION ENERGY 40.39502586 + NUCLEAR REPULSION ENERGY 40.33608640 Eigenvalues of metric - 1 0.963E-02 0.176E-01 0.365E-01 0.371E-01 0.380E-01 0.471E-01 0.473E-01 0.516E-01 + 1 0.964E-02 0.176E-01 0.367E-01 0.375E-01 0.382E-01 0.476E-01 0.477E-01 0.516E-01 Contracted 2-electron integrals neglected if value below 1.0D-16 AO integral compression algorithm 1 Integral accuracy 1.0D-16 - 6.554 MB (compressed) written to integral file ( 94.5%) + 6.291 MB (compressed) written to integral file ( 98.4%) - Node minimum: 6.554 MB, node maximum: 6.554 MB + Node minimum: 6.291 MB, node maximum: 6.291 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 692076. BUFFER LENGTH: 32768 @@ -158,8 +158,8 @@ Memory used in sort: 1.25 MW - SORT1 READ 832256. AND WROTE 682148. INTEGRALS IN 2 RECORDS. CPU TIME: 0.01 SEC, REAL TIME: 0.02 SEC - SORT2 READ 682148. AND WROTE 692076. INTEGRALS IN 25 RECORDS. CPU TIME: 0.02 SEC, REAL TIME: 0.02 SEC + SORT1 READ 832256. AND WROTE 682148. INTEGRALS IN 2 RECORDS. CPU TIME: 0.01 SEC, REAL TIME: 0.01 SEC + SORT2 READ 682148. AND WROTE 692076. INTEGRALS IN 24 RECORDS. CPU TIME: 0.02 SEC, REAL TIME: 0.02 SEC FILE SIZES: FILE 1: 8.0 MBYTE, FILE 4: 8.4 MBYTE, TOTAL: 16.4 MBYTE @@ -176,7 +176,7 @@ PROGRAMS * TOTAL INT CPU TIMES * 0.23 0.18 REAL TIME * 0.41 SEC - DISK USED * 23.60 MB + DISK USED * 23.34 MB GA USED * 0.00 MB (max) 0.00 MB (current) ********************************************************************************************************************************** @@ -197,42 +197,42 @@ Molecular orbital dump at record 2100.2 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS - 1 0.000D+00 0.000D+00 -115.01440656 164.567385 -0.48240 -0.89896 -0.00000 0 - 2 0.000D+00 0.109D-01 -115.04275762 162.333512 -0.30977 -0.53562 -0.00000 1 - 3 0.205D-01 0.527D-02 -115.04872682 163.362822 -0.39237 -0.61025 -0.00000 2 - 4 0.636D-02 0.112D-02 -115.04918999 163.205765 -0.38278 -0.59909 -0.00000 3 - 5 0.204D-02 0.202D-03 -115.04921088 163.212022 -0.38574 -0.59480 -0.00000 4 - 6 0.431D-03 0.355D-04 -115.04921168 163.212341 -0.38608 -0.59459 -0.00000 5 - 7 0.932D-04 0.751D-05 -115.04921171 163.211101 -0.38623 -0.59442 -0.00000 6 - 8 0.152D-04 0.244D-05 -115.04921171 163.211484 -0.38627 -0.59439 -0.00000 7 - 9 0.523D-05 0.496D-06 -115.04921171 163.211446 -0.38628 -0.59439 -0.00000 6 - 10 0.143D-05 0.913D-07 -115.04921171 163.211444 -0.38629 -0.59438 -0.00000 6 - 11 0.243D-06 0.340D-07 -115.04921171 163.211450 -0.38629 -0.59439 -0.00000 6 - 12 0.618D-07 0.144D-07 -115.04921171 163.211448 -0.38629 -0.59439 -0.00000 7 - 13 0.269D-07 0.315D-08 -115.04921171 163.211448 -0.38629 -0.59439 -0.00000 7 - 14 0.781D-08 0.649D-09 -115.04921171 163.211448 -0.38629 -0.59439 -0.00000 7 - 15 0.164D-08 0.152D-09 -115.04921171 163.211448 -0.38629 -0.59439 -0.00000 7 - 16 0.339D-09 0.460D-10 -115.04921171 163.211448 -0.38629 -0.59439 -0.00000 7 - 17 0.869D-10 0.166D-10 -115.04921171 163.211448 -0.38629 -0.59439 -0.00000 7 - 18 0.425D-10 0.275D-11 -115.04921171 163.211448 -0.38629 -0.59439 -0.00000 0 + 1 0.000D+00 0.000D+00 -115.01415389 164.447496 -0.48726 -0.90623 -0.00000 0 + 2 0.000D+00 0.110D-01 -115.04255083 162.221263 -0.31136 -0.53636 -0.00000 1 + 3 0.205D-01 0.530D-02 -115.04857886 163.249456 -0.39490 -0.61211 -0.00000 2 + 4 0.639D-02 0.112D-02 -115.04904433 163.092402 -0.38505 -0.60055 -0.00000 3 + 5 0.204D-02 0.203D-03 -115.04906558 163.098903 -0.38800 -0.59615 -0.00000 4 + 6 0.435D-03 0.358D-04 -115.04906639 163.099085 -0.38835 -0.59592 -0.00000 5 + 7 0.937D-04 0.747D-05 -115.04906642 163.097881 -0.38850 -0.59575 -0.00000 6 + 8 0.153D-04 0.241D-05 -115.04906643 163.098269 -0.38854 -0.59572 -0.00000 7 + 9 0.513D-05 0.498D-06 -115.04906643 163.098228 -0.38855 -0.59572 -0.00000 6 + 10 0.143D-05 0.901D-07 -115.04906643 163.098226 -0.38855 -0.59572 -0.00000 6 + 11 0.240D-06 0.336D-07 -115.04906643 163.098232 -0.38855 -0.59572 -0.00000 6 + 12 0.610D-07 0.142D-07 -115.04906643 163.098230 -0.38855 -0.59572 -0.00000 7 + 13 0.266D-07 0.312D-08 -115.04906643 163.098230 -0.38856 -0.59572 -0.00000 7 + 14 0.779D-08 0.657D-09 -115.04906643 163.098230 -0.38856 -0.59572 -0.00000 7 + 15 0.167D-08 0.153D-09 -115.04906643 163.098230 -0.38856 -0.59572 -0.00000 7 + 16 0.341D-09 0.461D-10 -115.04906643 163.098230 -0.38856 -0.59572 -0.00000 7 + 17 0.885D-10 0.166D-10 -115.04906643 163.098230 -0.38856 -0.59572 -0.00000 7 + 18 0.426D-10 0.276D-11 -115.04906643 163.098230 -0.38856 -0.59572 -0.00000 0 Final occupancy: 9 - !RHF STATE 1.1 Energy -115.049211713731 - Nuclear energy 40.39502586 - One-electron energy -237.04996163 - Two-electron energy 81.60572406 - Virial quotient -1.00077094 - !RHF STATE 1.1 Dipole moment -0.38628777 -0.59438511 -0.00000279 - Dipole moment /Debye -0.98178128 -1.51067730 -0.00000708 + !RHF STATE 1.1 Energy -115.049066425362 + Nuclear energy 40.33608640 + One-electron energy -236.93426802 + Two-electron energy 81.54911520 + Virial quotient -1.00090622 + !RHF STATE 1.1 Dipole moment -0.38855503 -0.59572148 -0.00000278 + Dipole moment /Debye -0.98754369 -1.51407381 -0.00000707 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 - -20.549510 -11.273386 -1.350719 -0.921980 -0.683495 -0.614896 -0.586158 -0.496342 -0.442771 0.184777 + -20.550268 -11.274332 -1.350253 -0.921111 -0.683182 -0.613472 -0.585256 -0.497413 -0.442731 0.184392 11.1 - 0.224498 + 0.224444 ********************************************************************************************************************************** @@ -247,8 +247,8 @@ PROGRAMS * TOTAL RHF INT CPU TIMES * 0.32 0.09 0.18 - REAL TIME * 0.52 SEC - DISK USED * 23.60 MB + REAL TIME * 0.53 SEC + DISK USED * 23.34 MB GA USED * 0.00 MB (max) 0.00 MB (current) ********************************************************************************************************************************** @@ -281,39 +281,40 @@ Integral transformation finished. Total CPU: 0.02 sec, npass= 1 Memory used: 0.66 MW - Reference energy: -115.04921171 + Reference energy: -115.04906643 - MP2 singlet pair energy: -0.21843525 - MP2 triplet pair energy: -0.11978949 - MP2 correlation energy: -0.33822475 - MP2 total energy: -115.38743646 + MP2 singlet pair energy: -0.21866765 + MP2 triplet pair energy: -0.11987454 + MP2 correlation energy: -0.33854219 + MP2 total energy: -115.38760861 - SCS-MP2 correlation energy: -0.33665799 (PS= 1.200000 PT= 0.333333) - SCS-MP2 total energy: -115.38586970 + SCS-MP2 correlation energy: -0.33698978 (PS= 1.200000 PT= 0.333333) + SCS-MP2 total energy: -115.38605621 ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME - 1 1.10705353 -0.36101605 -115.41022776 -0.02279130 -0.01414793 0.90D-03 0.17D-02 1 1 0.05 - 2 1.11552742 -0.36295291 -115.41216463 -0.00193687 -0.00921936 0.19D-04 0.16D-03 2 2 0.09 - 3 1.11738463 -0.36307831 -115.41229002 -0.00012539 -0.00119202 0.93D-05 0.85D-05 3 3 0.13 - 4 1.11789241 -0.36307704 -115.41228876 0.00000127 -0.00025189 0.33D-06 0.66D-06 4 4 0.17 - 5 1.11798889 -0.36307744 -115.41228915 -0.00000040 -0.00003552 0.98D-07 0.48D-07 5 5 0.20 - 6 1.11800763 -0.36307610 -115.41228782 0.00000134 -0.00000429 0.16D-07 0.40D-08 6 6 0.24 - 7 1.11801237 -0.36307569 -115.41228740 0.00000041 -0.00000036 0.20D-08 0.71D-09 6 1 0.28 - 8 1.11801363 -0.36307579 -115.41228751 -0.00000010 0.00000075 0.25D-09 0.72D-10 6 3 0.32 - 9 1.11801468 -0.36307567 -115.41228738 0.00000012 -0.00000038 0.13D-10 0.10D-10 6 2 0.36 - 10 1.11801473 -0.36307567 -115.41228738 0.00000000 0.00000000 0.13D-11 0.12D-11 6 4 0.40 - 11 1.11801469 -0.36307567 -115.41228738 0.00000000 0.00000003 0.33D-12 0.83D-13 6 5 0.44 - 12 1.11801464 -0.36307567 -115.41228739 -0.00000000 0.00000003 0.33D-13 0.13D-13 6 6 0.48 - 13 1.11801462 -0.36307567 -115.41228739 -0.00000000 0.00000001 0.37D-14 0.15D-14 6 3 0.52 - 14 1.11801462 -0.36307567 -115.41228739 -0.00000000 0.00000000 0.28D-15 0.14D-15 6 1 0.56 - 15 1.11801462 -0.36307567 -115.41228739 0.00000000 -0.00000000 0.34D-16 0.31D-16 6 2 0.60 - 16 1.11801462 -0.36307567 -115.41228739 0.00000000 -0.00000000 0.30D-17 0.16D-17 6 5 0.63 - 17 1.11801462 -0.36307567 -115.41228739 -0.00000000 0.00000000 0.13D-18 0.12D-18 6 4 0.67 - 18 1.11801462 -0.36307567 -115.41228739 0.00000000 -0.00000000 0.26D-19 0.12D-19 6 3 0.71 - 19 1.11801462 -0.36307567 -115.41228739 0.00000000 -0.00000000 0.25D-20 0.10D-20 6 6 0.75 - - Norm of t1 vector: 0.04145033 S-energy: 0.00000000 T1 diagnostic: 0.00783338 - D1 diagnostic: 0.01736967 + 1 1.10733627 -0.36132676 -115.41039319 -0.02278458 -0.01410171 0.91D-03 0.17D-02 1 1 0.05 + 2 1.11586278 -0.36327199 -115.41233842 -0.00194523 -0.00925168 0.20D-04 0.16D-03 2 2 0.09 + 3 1.11774624 -0.36339919 -115.41246561 -0.00012719 -0.00120521 0.95D-05 0.86D-05 3 3 0.13 + 4 1.11826218 -0.36339783 -115.41246426 0.00000136 -0.00025526 0.34D-06 0.68D-06 4 4 0.17 + 5 1.11836055 -0.36339823 -115.41246466 -0.00000040 -0.00003608 0.10D-06 0.49D-07 5 5 0.21 + 6 1.11837972 -0.36339687 -115.41246330 0.00000136 -0.00000438 0.16D-07 0.41D-08 6 6 0.24 + 7 1.11838452 -0.36339645 -115.41246287 0.00000042 -0.00000036 0.20D-08 0.72D-09 6 1 0.28 + 8 1.11838580 -0.36339655 -115.41246298 -0.00000010 0.00000075 0.26D-09 0.72D-10 6 3 0.32 + 9 1.11838687 -0.36339643 -115.41246285 0.00000012 -0.00000038 0.13D-10 0.10D-10 6 2 0.36 + 10 1.11838679 -0.36339643 -115.41246285 -0.00000000 0.00000007 0.11D-11 0.88D-12 6 5 0.40 + 11 1.11838682 -0.36339643 -115.41246285 0.00000000 -0.00000000 0.19D-12 0.51D-13 6 4 0.44 + 12 1.11838681 -0.36339643 -115.41246285 -0.00000000 0.00000001 0.19D-13 0.10D-13 6 1 0.47 + 13 1.11838681 -0.36339643 -115.41246285 -0.00000000 -0.00000000 0.24D-14 0.95D-15 6 6 0.51 + 14 1.11838681 -0.36339643 -115.41246285 0.00000000 -0.00000000 0.22D-15 0.12D-15 6 3 0.55 + 15 1.11838681 -0.36339643 -115.41246285 -0.00000000 -0.00000000 0.25D-16 0.17D-16 6 2 0.59 + 16 1.11838681 -0.36339643 -115.41246285 -0.00000000 -0.00000000 0.56D-17 0.16D-17 6 5 0.63 + 17 1.11838681 -0.36339643 -115.41246285 -0.00000000 -0.00000000 0.53D-18 0.25D-18 6 4 0.67 + 18 1.11838681 -0.36339643 -115.41246285 0.00000000 -0.00000000 0.82D-19 0.43D-19 6 1 0.71 + 19 1.11838681 -0.36339643 -115.41246285 -0.00000000 -0.00000000 0.94D-20 0.42D-20 6 6 0.74 + 20 1.11838681 -0.36339643 -115.41246285 0.00000000 0.00000000 0.13D-20 0.55D-21 6 3 0.78 + + Norm of t1 vector: 0.04170967 S-energy: -0.00000000 T1 diagnostic: 0.00788239 + D1 diagnostic: 0.01744700 Total CPU time for triples: 0.21 sec @@ -322,32 +323,32 @@ RESULTS ======= - Reference energy -115.049211713731 - CCSD singlet pair energy -0.254311604563 - CCSD triplet pair energy -0.108764068143 - CCSD correlation energy -0.363075672706 + Reference energy -115.049066425363 + CCSD singlet pair energy -0.254615778769 + CCSD triplet pair energy -0.108780649257 + CCSD correlation energy -0.363396428026 - Triples (T) contribution -0.007703242992 - Total correlation energy -0.370778915698 + Triples (T) contribution -0.007739595800 + Total correlation energy -0.371136023825 - CCSD total energy -115.412287386437 - CCSD[T] energy -115.420277174856 - CCSD-T energy -115.419842421024 - !CCSD(T) total energy -115.419990629430 + CCSD total energy -115.412462853388 + CCSD[T] energy -115.420492561525 + CCSD-T energy -115.420052563081 + !CCSD(T) total energy -115.420202449188 Timing summary (sec): STEP CPU(USER) SYS CPU(TOT) WALL - Transformation 0.02 0.01 0.03 0.03 - CCSD iterations 0.73 0.03 0.76 0.79 - Triples 0.21 0.01 0.22 0.21 + Transformation 0.02 0.01 0.03 0.02 + CCSD iterations 0.76 0.05 0.81 0.84 + Triples 0.21 0.00 0.21 0.22 Program statistics: Available memory in ccsd: 999999704 Min. memory needed in ccsd: 136801 Max. memory used in ccsd: 163198 - Max. memory used in cckext: 182024 (19 integral passes) + Max. memory used in cckext: 182024 (20 integral passes) @@ -362,13 +363,13 @@ GEOM BASIS RHF PROGRAMS * TOTAL CCSD(T) RHF INT - CPU TIMES * 1.29 0.97 0.09 0.18 - REAL TIME * 1.58 SEC - DISK USED * 25.03 MB + CPU TIMES * 1.32 1.00 0.09 0.18 + REAL TIME * 1.63 SEC + DISK USED * 24.77 MB GA USED * 0.00 MB (max) 0.00 MB (current) ********************************************************************************************************************************** CCSD(T) RHF-SCF - -115.41999063 -115.04921171 + -115.42020245 -115.04906643 ********************************************************************************************************************************** Variable memory released diff --git a/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/99/input.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/99/input.dat new file mode 100644 index 00000000..9e3dba25 --- /dev/null +++ b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/99/input.dat @@ -0,0 +1,20 @@ +*** Optimization of min3 +memory,1000,m +gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13 +geomtyp=xyz + + bohr + geometry = { + 6 + arbitrary comment + C -1.3756669564 -0.0244804610 0.0000003511 + O 1.3098176342 0.1155376784 0.0000003143 + H -2.0874645185 1.9116999994 -0.0000798994 + H -2.1060660336 -0.9768058433 1.6830532322 + H -2.1060584948 -0.9769371818 -1.6829811178 + H 1.9417142090 -1.5791463117 -0.0000012904 +} + +basis=cc-pvdz +{rhf;maxit,200} +{ccsd(t);maxit,200} diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/22/output.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/99/output.dat similarity index 57% rename from Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/22/output.dat rename to examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/99/output.dat index 379110f7..bee6e0f8 100644 --- a/Example/2_Methanol/molpro/CMA_0A/init_nosow/DispsInit/22/output.dat +++ b/examples/2_Methanol/molpro/CMA1/init_nosow/DispsInit/99/output.dat @@ -1,8 +1,8 @@ - Primary working directories : /tmp/795519.22.gen6.q - Secondary working directories : /tmp/795519.22.gen6.q + Primary working directories : /tmp/601555.99.gen6.q + Secondary working directories : /tmp/601555.99.gen6.q Wavefunction directory : /home/vulcan/mel64643/wfu/ - Main file repository : /tmp/795519.22.gen6.q/ + Main file repository : /tmp/601555.99.gen6.q/ ARCHNAME : Linux/x86_64 FC : /opt/intel/compilers_and_libraries_2016.1.150/linux/bin/intel64/ifort @@ -11,7 +11,7 @@ id : ccgc Nodes nprocs - n082 1 + n091 1 ga_uses_ma=false, calling ma_init with nominal heap. GA-space will be limited to 8.0 MW (determined by -G option) @@ -27,12 +27,12 @@ geometry = { 6 arbitrary comment - C -1.3748334449 -0.0259150068 0.0000004260 - O 1.3080319082 0.1209284348 0.0000003602 - H -2.0862089384 1.9116170765 -0.0000799362 - H -2.1066892091 -0.9768340125 1.6831446488 - H -2.1066819682 -0.9769653484 -1.6830726539 - H 1.9426574924 -1.5829632635 -0.0000012548 + C -1.3756669564 -0.0244804610 0.0000003511 + O 1.3098176342 0.1155376784 0.0000003143 + H -2.0874645185 1.9116999994 -0.0000798994 + H -2.1060660336 -0.9768058433 1.6830532322 + H -2.1060584948 -0.9769371818 -1.6829811178 + H 1.9417142090 -1.5791463117 -0.0000012904 } basis=cc-pvdz @@ -41,7 +41,7 @@ Variables initialized (661), CPU time= 0.00 sec Commands initialized (458), CPU time= 0.01 sec, 486 directives. - Default parameters read. Elapsed time= 0.05 sec + Default parameters read. Elapsed time= 0.04 sec Checking input... Passed @@ -56,7 +56,7 @@ ********************************************************************************************************************************** LABEL * Optimization of min3 - Linux-4.4.3/n082(x86_64) 64 bit mpp version DATE: 24-Oct-22 TIME: 15:41:06 + Linux-4.4.3/n091(x86_64) 64 bit mpp version DATE: 06-Nov-21 TIME: 15:39:45 ********************************************************************************************************************************** SHA1: 9e8077add272b0f3cad6f7df79ec5211205f459d @@ -111,23 +111,23 @@ NR ATOM CHARGE X Y Z - 1 C 6.00 -1.374833445 -0.025915007 0.000000426 - 2 O 8.00 1.308031908 0.120928435 0.000000360 - 3 H 1.00 -2.086208938 1.911617077 -0.000079936 - 4 H 1.00 -2.106689209 -0.976834013 1.683144649 - 5 H 1.00 -2.106681968 -0.976965348 -1.683072654 - 6 H 1.00 1.942657492 -1.582963263 -0.000001255 + 1 C 6.00 -1.375666956 -0.024480461 0.000000351 + 2 O 8.00 1.309817634 0.115537678 0.000000314 + 3 H 1.00 -2.087464519 1.911699999 -0.000079899 + 4 H 1.00 -2.106066034 -0.976805843 1.683053232 + 5 H 1.00 -2.106058495 -0.976937182 -1.682981118 + 6 H 1.00 1.941714209 -1.579146312 -0.000001290 Bond lengths in Bohr (Angstrom) - 1-2 2.686880998 1-3 2.063997498 1-4 2.067083523 1-5 2.067083454 2-6 1.818239960 - ( 1.421836188) ( 1.092220436) ( 1.093853489) ( 1.093853453) ( 0.962171147) + 1-2 2.689132307 1-3 2.062874342 1-4 2.067141371 1-5 2.067141076 2-6 1.808658925 + ( 1.423027529) ( 1.091626087) ( 1.093884101) ( 1.093883945) ( 0.957101082) Bond angles - 1-2-6 107.29528469 2-1-3 107.02809628 2-1-4 112.25099831 2-1-5 112.25099505 + 1-2-6 107.46433435 2-1-3 107.20029519 2-1-4 112.13845896 2-1-5 112.13844025 - 3-1-4 108.04999241 3-1-5 108.04983910 4-1-5 109.02519756 + 3-1-4 108.09024256 3-1-5 108.09009730 4-1-5 109.01197439 NUCLEAR CHARGE: 18 NUMBER OF PRIMITIVE AOS: 82 @@ -137,18 +137,18 @@ NUMBER OF VALENCE ORBITALS: 12 ( 12A ) - NUCLEAR REPULSION ENERGY 40.27138669 + NUCLEAR REPULSION ENERGY 40.27965304 Eigenvalues of metric - 1 0.968E-02 0.177E-01 0.370E-01 0.374E-01 0.385E-01 0.472E-01 0.479E-01 0.521E-01 + 1 0.968E-02 0.177E-01 0.369E-01 0.374E-01 0.381E-01 0.473E-01 0.478E-01 0.518E-01 Contracted 2-electron integrals neglected if value below 1.0D-16 AO integral compression algorithm 1 Integral accuracy 1.0D-16 - 6.291 MB (compressed) written to integral file ( 98.3%) + 6.291 MB (compressed) written to integral file ( 98.2%) Node minimum: 6.291 MB, node maximum: 6.291 MB @@ -158,7 +158,7 @@ Memory used in sort: 1.25 MW - SORT1 READ 832256. AND WROTE 682148. INTEGRALS IN 2 RECORDS. CPU TIME: 0.00 SEC, REAL TIME: 0.01 SEC + SORT1 READ 832256. AND WROTE 682148. INTEGRALS IN 2 RECORDS. CPU TIME: 0.01 SEC, REAL TIME: 0.02 SEC SORT2 READ 682148. AND WROTE 692076. INTEGRALS IN 24 RECORDS. CPU TIME: 0.02 SEC, REAL TIME: 0.02 SEC FILE SIZES: FILE 1: 8.0 MBYTE, FILE 4: 8.4 MBYTE, TOTAL: 16.4 MBYTE @@ -174,8 +174,8 @@ T V H0 H01 AOSYM SMH MOLCAS ERIS OPER PROGRAMS * TOTAL INT - CPU TIMES * 0.18 0.14 - REAL TIME * 0.37 SEC + CPU TIMES * 0.19 0.15 + REAL TIME * 0.36 SEC DISK USED * 23.34 MB GA USED * 0.00 MB (max) 0.00 MB (current) ********************************************************************************************************************************** @@ -197,44 +197,43 @@ Molecular orbital dump at record 2100.2 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS - 1 0.000D+00 0.000D+00 -115.01405588 164.324448 -0.49611 -0.90249 -0.00000 0 - 2 0.000D+00 0.110D-01 -115.04243001 162.104643 -0.31759 -0.53712 -0.00000 1 - 3 0.205D-01 0.531D-02 -115.04848870 163.130586 -0.40156 -0.61295 -0.00000 2 - 4 0.640D-02 0.112D-02 -115.04895445 162.974196 -0.39153 -0.60189 -0.00000 3 - 5 0.204D-02 0.203D-03 -115.04897573 162.980653 -0.39442 -0.59764 -0.00000 4 - 6 0.435D-03 0.357D-04 -115.04897655 162.980777 -0.39475 -0.59745 -0.00000 5 - 7 0.936D-04 0.744D-05 -115.04897658 162.979592 -0.39489 -0.59728 -0.00000 6 - 8 0.153D-04 0.240D-05 -115.04897658 162.979980 -0.39493 -0.59726 -0.00000 7 - 9 0.510D-05 0.498D-06 -115.04897658 162.979938 -0.39494 -0.59726 -0.00000 6 - 10 0.143D-05 0.898D-07 -115.04897658 162.979937 -0.39495 -0.59725 -0.00000 6 - 11 0.240D-06 0.336D-07 -115.04897658 162.979943 -0.39495 -0.59726 -0.00000 6 - 12 0.609D-07 0.141D-07 -115.04897658 162.979941 -0.39495 -0.59726 -0.00000 7 - 13 0.264D-07 0.312D-08 -115.04897658 162.979941 -0.39495 -0.59726 -0.00000 7 - 14 0.779D-08 0.661D-09 -115.04897658 162.979941 -0.39495 -0.59726 -0.00000 7 - 15 0.169D-08 0.154D-09 -115.04897658 162.979941 -0.39495 -0.59726 -0.00000 7 - 16 0.343D-09 0.462D-10 -115.04897658 162.979941 -0.39495 -0.59726 -0.00000 7 - 17 0.894D-10 0.167D-10 -115.04897658 162.979941 -0.39495 -0.59726 -0.00000 7 - 18 0.427D-10 0.302D-11 -115.04897658 162.979941 -0.39495 -0.59726 -0.00000 7 - 19 0.708D-11 0.676D-12 -115.04897658 162.979941 -0.39495 -0.59726 -0.00000 7 - 20 0.171D-11 0.269D-12 -115.04897658 162.979941 -0.39495 -0.59726 -0.00000 0 + 1 0.000D+00 0.000D+00 -115.01427369 164.328873 -0.50270 -0.89511 -0.00000 0 + 2 0.000D+00 0.110D-01 -115.04259388 162.118410 -0.32140 -0.53485 -0.00000 1 + 3 0.205D-01 0.530D-02 -115.04862925 163.139431 -0.40529 -0.60942 -0.00000 2 + 4 0.639D-02 0.112D-02 -115.04909096 162.984262 -0.39486 -0.59876 -0.00000 3 + 5 0.204D-02 0.201D-03 -115.04911172 162.990583 -0.39757 -0.59459 -0.00000 4 + 6 0.431D-03 0.351D-04 -115.04911250 162.990708 -0.39783 -0.59441 -0.00000 5 + 7 0.923D-04 0.725D-05 -115.04911253 162.989534 -0.39796 -0.59425 -0.00000 6 + 8 0.148D-04 0.233D-05 -115.04911253 162.989910 -0.39799 -0.59422 -0.00000 7 + 9 0.495D-05 0.482D-06 -115.04911253 162.989869 -0.39800 -0.59422 -0.00000 6 + 10 0.138D-05 0.841D-07 -115.04911253 162.989868 -0.39800 -0.59422 -0.00000 6 + 11 0.228D-06 0.315D-07 -115.04911253 162.989873 -0.39800 -0.59422 -0.00000 6 + 12 0.568D-07 0.129D-07 -115.04911253 162.989871 -0.39800 -0.59422 -0.00000 7 + 13 0.237D-07 0.290D-08 -115.04911253 162.989872 -0.39800 -0.59422 -0.00000 7 + 14 0.719D-08 0.632D-09 -115.04911253 162.989872 -0.39800 -0.59422 -0.00000 7 + 15 0.162D-08 0.144D-09 -115.04911253 162.989872 -0.39800 -0.59422 -0.00000 7 + 16 0.321D-09 0.430D-10 -115.04911253 162.989872 -0.39800 -0.59422 -0.00000 7 + 17 0.835D-10 0.154D-10 -115.04911253 162.989872 -0.39800 -0.59422 -0.00000 7 + 18 0.395D-10 0.280D-11 -115.04911253 162.989872 -0.39800 -0.59422 -0.00000 7 + 19 0.654D-11 0.564D-12 -115.04911253 162.989872 -0.39800 -0.59422 -0.00000 0 Final occupancy: 9 - !RHF STATE 1.1 Energy -115.048976580334 - Nuclear energy 40.27138669 - One-electron energy -236.81033367 - Two-electron energy 81.48997040 - Virial quotient -1.00100808 - !RHF STATE 1.1 Dipole moment -0.39494640 -0.59725548 -0.00000275 - Dipole moment /Debye -1.00378788 -1.51797258 -0.00000699 + !RHF STATE 1.1 Energy -115.049112531703 + Nuclear energy 40.27965304 + One-electron energy -236.82370135 + Two-electron energy 81.49493578 + Virial quotient -1.00094351 + !RHF STATE 1.1 Dipole moment -0.39800378 -0.59422402 -0.00000278 + Dipole moment /Debye -1.01155845 -1.51026790 -0.00000707 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 - -20.550286 -11.274940 -1.349011 -0.920870 -0.681844 -0.614089 -0.584255 -0.496483 -0.443419 0.184397 + -20.549620 -11.275080 -1.349540 -0.921500 -0.682437 -0.613946 -0.584533 -0.496773 -0.443487 0.184739 11.1 - 0.223962 + 0.224359 ********************************************************************************************************************************** @@ -248,8 +247,8 @@ GEOM BASIS RHF PROGRAMS * TOTAL RHF INT - CPU TIMES * 0.26 0.08 0.14 - REAL TIME * 0.49 SEC + CPU TIMES * 0.27 0.08 0.15 + REAL TIME * 0.47 SEC DISK USED * 23.34 MB GA USED * 0.00 MB (max) 0.00 MB (current) ********************************************************************************************************************************** @@ -281,69 +280,69 @@ Memory could be reduced to 0.96 Mwords without degradation in triples - Integral transformation finished. Total CPU: 0.01 sec, npass= 1 Memory used: 0.66 MW + Integral transformation finished. Total CPU: 0.02 sec, npass= 1 Memory used: 0.66 MW - Reference energy: -115.04897658 + Reference energy: -115.04911253 - MP2 singlet pair energy: -0.21877514 - MP2 triplet pair energy: -0.11988001 - MP2 correlation energy: -0.33865515 - MP2 total energy: -115.38763173 + MP2 singlet pair energy: -0.21863053 + MP2 triplet pair energy: -0.11980014 + MP2 correlation energy: -0.33843068 + MP2 total energy: -115.38754321 - SCS-MP2 correlation energy: -0.33712218 (PS= 1.200000 PT= 0.333333) - SCS-MP2 total energy: -115.38609876 + SCS-MP2 correlation energy: -0.33689895 (PS= 1.200000 PT= 0.333333) + SCS-MP2 total energy: -115.38601148 ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME - 1 1.10748148 -0.36144958 -115.41042616 -0.02279443 -0.01409390 0.92D-03 0.17D-02 1 1 0.04 - 2 1.11603551 -0.36340103 -115.41237761 -0.00195145 -0.00926880 0.20D-04 0.16D-03 2 2 0.08 - 3 1.11793087 -0.36352928 -115.41250586 -0.00012825 -0.00121175 0.95D-05 0.87D-05 3 3 0.11 - 4 1.11845000 -0.36352807 -115.41250465 0.00000121 -0.00025645 0.34D-06 0.68D-06 4 4 0.14 - 5 1.11854904 -0.36352851 -115.41250509 -0.00000043 -0.00003634 0.10D-06 0.50D-07 5 5 0.17 - 6 1.11856832 -0.36352714 -115.41250372 0.00000137 -0.00000440 0.16D-07 0.42D-08 6 6 0.21 - 7 1.11857314 -0.36352672 -115.41250330 0.00000042 -0.00000036 0.21D-08 0.73D-09 6 1 0.24 - 8 1.11857443 -0.36352682 -115.41250340 -0.00000010 0.00000076 0.26D-09 0.74D-10 6 3 0.27 - 9 1.11857550 -0.36352670 -115.41250328 0.00000013 -0.00000039 0.13D-10 0.11D-10 6 2 0.30 - 10 1.11857543 -0.36352670 -115.41250328 -0.00000000 0.00000007 0.11D-11 0.90D-12 6 5 0.34 - 11 1.11857546 -0.36352670 -115.41250328 0.00000000 -0.00000000 0.20D-12 0.52D-13 6 4 0.37 - 12 1.11857545 -0.36352670 -115.41250328 -0.00000000 0.00000001 0.19D-13 0.10D-13 6 1 0.40 - 13 1.11857545 -0.36352670 -115.41250328 -0.00000000 -0.00000000 0.24D-14 0.96D-15 6 6 0.43 - 14 1.11857545 -0.36352670 -115.41250328 0.00000000 -0.00000000 0.22D-15 0.13D-15 6 3 0.47 - 15 1.11857545 -0.36352670 -115.41250328 -0.00000000 -0.00000000 0.25D-16 0.17D-16 6 2 0.50 - 16 1.11857545 -0.36352670 -115.41250328 -0.00000000 -0.00000000 0.57D-17 0.17D-17 6 5 0.53 - 17 1.11857545 -0.36352670 -115.41250328 -0.00000000 -0.00000000 0.55D-18 0.26D-18 6 4 0.56 - 18 1.11857545 -0.36352670 -115.41250328 0.00000000 -0.00000000 0.85D-19 0.44D-19 6 1 0.59 - 19 1.11857545 -0.36352670 -115.41250328 -0.00000000 -0.00000000 0.97D-20 0.44D-20 6 6 0.63 - 20 1.11857545 -0.36352670 -115.41250328 0.00000000 0.00000000 0.14D-20 0.57D-21 6 3 0.66 - - Norm of t1 vector: 0.04175239 S-energy: -0.00000000 T1 diagnostic: 0.00789046 - D1 diagnostic: 0.01758292 - - - Total CPU time for triples: 0.17 sec + 1 1.10733848 -0.36124472 -115.41035726 -0.02281405 -0.01413357 0.91D-03 0.17D-02 1 1 0.05 + 2 1.11586751 -0.36319035 -115.41230288 -0.00194562 -0.00925120 0.20D-04 0.16D-03 2 2 0.08 + 3 1.11774974 -0.36331802 -115.41243055 -0.00012767 -0.00120446 0.95D-05 0.86D-05 3 3 0.11 + 4 1.11826515 -0.36331668 -115.41242921 0.00000134 -0.00025498 0.33D-06 0.68D-06 4 4 0.14 + 5 1.11836341 -0.36331709 -115.41242962 -0.00000041 -0.00003613 0.99D-07 0.49D-07 5 5 0.17 + 6 1.11838246 -0.36331573 -115.41242827 0.00000135 -0.00000436 0.16D-07 0.41D-08 6 6 0.21 + 7 1.11838719 -0.36331532 -115.41242785 0.00000042 -0.00000035 0.20D-08 0.72D-09 6 1 0.24 + 8 1.11838845 -0.36331542 -115.41242795 -0.00000010 0.00000075 0.26D-09 0.72D-10 6 3 0.27 + 9 1.11838952 -0.36331529 -115.41242783 0.00000012 -0.00000038 0.13D-10 0.10D-10 6 2 0.30 + 10 1.11838944 -0.36331530 -115.41242783 -0.00000000 0.00000007 0.11D-11 0.88D-12 6 5 0.34 + 11 1.11838947 -0.36331529 -115.41242783 0.00000000 -0.00000000 0.19D-12 0.51D-13 6 4 0.37 + 12 1.11838946 -0.36331530 -115.41242783 -0.00000000 0.00000001 0.19D-13 0.10D-13 6 1 0.40 + 13 1.11838946 -0.36331530 -115.41242783 -0.00000000 -0.00000000 0.24D-14 0.94D-15 6 6 0.44 + 14 1.11838946 -0.36331530 -115.41242783 0.00000000 -0.00000000 0.22D-15 0.12D-15 6 3 0.47 + 15 1.11838946 -0.36331530 -115.41242783 -0.00000000 -0.00000000 0.25D-16 0.16D-16 6 2 0.50 + 16 1.11838946 -0.36331530 -115.41242783 -0.00000000 -0.00000000 0.56D-17 0.16D-17 6 5 0.54 + 17 1.11838946 -0.36331530 -115.41242783 -0.00000000 -0.00000000 0.53D-18 0.25D-18 6 4 0.57 + 18 1.11838946 -0.36331530 -115.41242783 0.00000000 -0.00000000 0.83D-19 0.42D-19 6 1 0.60 + 19 1.11838946 -0.36331530 -115.41242783 -0.00000000 -0.00000000 0.93D-20 0.43D-20 6 6 0.63 + 20 1.11838946 -0.36331530 -115.41242783 0.00000000 0.00000000 0.13D-20 0.55D-21 6 3 0.67 + + Norm of t1 vector: 0.04163542 S-energy: -0.00000000 T1 diagnostic: 0.00786835 + D1 diagnostic: 0.01759368 + + + Total CPU time for triples: 0.16 sec RESULTS ======= - Reference energy -115.048976580334 - CCSD singlet pair energy -0.254772731248 - CCSD triplet pair energy -0.108753969740 - CCSD correlation energy -0.363526700988 + Reference energy -115.049112531703 + CCSD singlet pair energy -0.254594075280 + CCSD triplet pair energy -0.108721221672 + CCSD correlation energy -0.363315296952 - Triples (T) contribution -0.007754450912 - Total correlation energy -0.371281151900 + Triples (T) contribution -0.007737923826 + Total correlation energy -0.371053220779 - CCSD total energy -115.412503281323 - CCSD[T] energy -115.420548787869 - CCSD-T energy -115.420107162816 - !CCSD(T) total energy -115.420257732235 + CCSD total energy -115.412427828656 + CCSD[T] energy -115.420455833521 + CCSD-T energy -115.420015600294 + !CCSD(T) total energy -115.420165752482 Timing summary (sec): STEP CPU(USER) SYS CPU(TOT) WALL - Transformation 0.01 0.00 0.01 0.02 - CCSD iterations 0.65 0.04 0.69 0.72 - Triples 0.17 0.00 0.17 0.17 + Transformation 0.02 0.00 0.02 0.02 + CCSD iterations 0.65 0.05 0.70 0.72 + Triples 0.16 0.00 0.16 0.17 Program statistics: @@ -365,13 +364,13 @@ GEOM BASIS RHF PROGRAMS * TOTAL CCSD(T) RHF INT - CPU TIMES * 1.11 0.84 0.08 0.14 - REAL TIME * 1.42 SEC - DISK USED * 24.77 MB + CPU TIMES * 1.11 0.84 0.08 0.15 + REAL TIME * 1.40 SEC + DISK USED * 24.76 MB GA USED * 0.00 MB (max) 0.00 MB (current) ********************************************************************************************************************************** CCSD(T) RHF-SCF - -115.42025773 -115.04897658 + -115.42016575 -115.04911253 ********************************************************************************************************************************** Variable memory released diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/main.py b/examples/2_Methanol/molpro/CMA1/init_nosow/main.py similarity index 100% rename from Example/2_Methanol/molpro/CMA_0A/init_nosow/main.py rename to examples/2_Methanol/molpro/CMA1/init_nosow/main.py diff --git a/Example/2_Methanol/molpro/CMA_0A/standard/template.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/template.dat similarity index 100% rename from Example/2_Methanol/molpro/CMA_0A/standard/template.dat rename to examples/2_Methanol/molpro/CMA1/init_nosow/template.dat diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/templateInit.dat b/examples/2_Methanol/molpro/CMA1/init_nosow/templateInit.dat similarity index 100% rename from Example/2_Methanol/molpro/CMA_0A/init_nosow/templateInit.dat rename to examples/2_Methanol/molpro/CMA1/init_nosow/templateInit.dat diff --git a/Example/2_Methanol/molpro/CMA_0A/init_nosow/zmat b/examples/2_Methanol/molpro/CMA1/init_nosow/zmat similarity index 100% rename from Example/2_Methanol/molpro/CMA_0A/init_nosow/zmat rename to examples/2_Methanol/molpro/CMA1/init_nosow/zmat diff --git a/Example/2_Methanol/molpro/CMA_0A/standard/main.py b/examples/2_Methanol/molpro/CMA1/standard/main.py similarity index 100% rename from Example/2_Methanol/molpro/CMA_0A/standard/main.py rename to examples/2_Methanol/molpro/CMA1/standard/main.py diff --git a/Example/2_Methanol/molpro/CMA_0B/template.dat b/examples/2_Methanol/molpro/CMA1/standard/template.dat similarity index 100% rename from Example/2_Methanol/molpro/CMA_0B/template.dat rename to examples/2_Methanol/molpro/CMA1/standard/template.dat diff --git a/Example/2_Methanol/molpro/CMA_0A/standard/templateInit.dat b/examples/2_Methanol/molpro/CMA1/standard/templateInit.dat similarity index 100% rename from Example/2_Methanol/molpro/CMA_0A/standard/templateInit.dat rename to examples/2_Methanol/molpro/CMA1/standard/templateInit.dat diff --git a/Example/2_Methanol/molpro/CMA_0A/standard/zmat b/examples/2_Methanol/molpro/CMA1/standard/zmat similarity index 100% rename from Example/2_Methanol/molpro/CMA_0A/standard/zmat rename to examples/2_Methanol/molpro/CMA1/standard/zmat diff --git a/tests/ref_data/f_read_test/fc.dat b/examples/2_Methanol/psi4/CMA0/fc.dat similarity index 100% rename from tests/ref_data/f_read_test/fc.dat rename to examples/2_Methanol/psi4/CMA0/fc.dat diff --git a/Example/2_Methanol/psi4/CMA_0B/main.py b/examples/2_Methanol/psi4/CMA0/main.py similarity index 100% rename from Example/2_Methanol/psi4/CMA_0B/main.py rename to examples/2_Methanol/psi4/CMA0/main.py diff --git a/Example/1_H2O/psi4/CMA_0A/template.dat b/examples/2_Methanol/psi4/CMA0/template.dat similarity index 100% rename from Example/1_H2O/psi4/CMA_0A/template.dat rename to examples/2_Methanol/psi4/CMA0/template.dat diff --git a/tests/ref_data/f_read_test/zmat b/examples/2_Methanol/psi4/CMA0/zmat similarity index 100% rename from tests/ref_data/f_read_test/zmat rename to examples/2_Methanol/psi4/CMA0/zmat diff --git a/Example/2_Methanol/psi4/CMA_0A/energies/main.py b/examples/2_Methanol/psi4/CMA1/energies/main.py similarity index 100% rename from Example/2_Methanol/psi4/CMA_0A/energies/main.py rename to examples/2_Methanol/psi4/CMA1/energies/main.py diff --git a/Example/1_H2O/psi4/CMA_0B/No_Spec_red/template.dat b/examples/2_Methanol/psi4/CMA1/energies/template.dat similarity index 100% rename from Example/1_H2O/psi4/CMA_0B/No_Spec_red/template.dat rename to examples/2_Methanol/psi4/CMA1/energies/template.dat diff --git a/Example/1_H2O/psi4/CMA_0A/manual_submission/Step2/templateInit.dat b/examples/2_Methanol/psi4/CMA1/energies/templateInit.dat similarity index 100% rename from Example/1_H2O/psi4/CMA_0A/manual_submission/Step2/templateInit.dat rename to examples/2_Methanol/psi4/CMA1/energies/templateInit.dat diff --git a/Example/2_Methanol/psi4/CMA_0A/energies/zmat b/examples/2_Methanol/psi4/CMA1/energies/zmat similarity index 100% rename from Example/2_Methanol/psi4/CMA_0A/energies/zmat rename to examples/2_Methanol/psi4/CMA1/energies/zmat diff --git a/Example/2_Methanol/psi4/CMA_0A/gradients/main.py b/examples/2_Methanol/psi4/CMA1/gradients/main.py similarity index 100% rename from Example/2_Methanol/psi4/CMA_0A/gradients/main.py rename to examples/2_Methanol/psi4/CMA1/gradients/main.py diff --git a/Example/1_H2O/psi4/CMA_0B/Redundants/manual_submission/Step1/template.dat b/examples/2_Methanol/psi4/CMA1/gradients/template.dat similarity index 100% rename from Example/1_H2O/psi4/CMA_0B/Redundants/manual_submission/Step1/template.dat rename to examples/2_Methanol/psi4/CMA1/gradients/template.dat diff --git a/Example/2_Methanol/psi4/CMA_0A/gradients/templateInit.dat b/examples/2_Methanol/psi4/CMA1/gradients/templateInit.dat similarity index 100% rename from Example/2_Methanol/psi4/CMA_0A/gradients/templateInit.dat rename to examples/2_Methanol/psi4/CMA1/gradients/templateInit.dat diff --git a/Example/2_Methanol/psi4/CMA_0A/gradients/zmat b/examples/2_Methanol/psi4/CMA1/gradients/zmat similarity index 100% rename from Example/2_Methanol/psi4/CMA_0A/gradients/zmat rename to examples/2_Methanol/psi4/CMA1/gradients/zmat diff --git a/rmsd.py b/rmsd.py deleted file mode 100644 index eda42a4a..00000000 --- a/rmsd.py +++ /dev/null @@ -1,308 +0,0 @@ -import numpy as np -from copy import copy -import scipy.linalg as la -import time - -class RMSD(object): - - def __init__(self): - print('Nothing to init') - - #computes the moment of inertia given a molecule and the axis - - def compute_IAB(self,mol1,mol2,n): - iab = np.zeros((3,3)) - for a in range(0,3): - for b in range(0,3): - if a == b: - kron = 1 - else: - kron = 0 - for k in range(0,n): - iab[a,b] += (mol1[k,0]*mol2[k,0] + mol1[k,1]*mol2[k,1] + mol1[k,2]*mol2[k,2])*kron - mol1[k,a]*mol2[k,b] - return iab - - #locate centroid of molecule - - def centroid(self, mol, n): - cent = 0 - for i, x in enumerate(mol): - cent += x - cent = cent/n - return cent - - #translate centroid of molecule to origin - - def translate(self,mol,n): - molt = np.zeros((n,3)) - mol_cent = self.centroid(mol,n) - for i, x in enumerate(mol): - molt[i] = x - mol_cent - return molt - - #compute mixed inertia tensor - - def compute_QAB(self,iab): - qab = np.array([ - [ iab[0,0], iab[0,1], iab[0,2],iab[1,2]], - [ iab[1,0], iab[1,1], iab[1,2],iab[2,0]], - [ iab[2,0], iab[2,1], iab[2,2],iab[0,1]], - [-iab[2,1],-iab[0,2],-iab[1,0], 0]]) - return qab - - #the whole point of this code, minimize this - - def compute_SminX(self, mol1, mol2, qab, n): - SminX = 0 - for k in range(0,n): - SminX += (np.linalg.norm(mol1[k] - mol2[k]))**2 - w, v = np.linalg.eig(qab + qab.T) - ind = np.argmin(w) - SminX += 2*w[ind] - return SminX - - #compute moments of inertia - - def compute_moi(self, mol, n): - mxx, myy, mzz = 0., 0., 0. - for k in range(0,n): - mxx += mol[k,0]**2 - myy += mol[k,1]**2 - mzz += mol[k,2]**2 - return mxx, myy, mzz - - #compute products of intertia - - def compute_poi(self, mol, n): - mxy, mxz, myz = 0., 0., 0. - for k in range(0,n): - mxy += mol[k,0]*mol[k,1] - mxz += mol[k,0]*mol[k,2] - myz += mol[k,1]*mol[k,2] - return mxy, mxz, myz - - #check signs of x, y, and z coordinates - - def sign_check(self, mol1_rot, mol2_rot): - s12 = [0., 0., 0.] - s1 = (np.sign(mol1_rot)).T - s2 = (np.sign(mol2_rot)).T - for k in range(0,3): - s12[k] = np.sign(np.sum(s1[k]*s2[k])) - return s12 - - #change signs of x, y, and z coordinates using s12 vector values - - def sign_change(self, mol1_rot, mol2_rot, s12, n): - for j in range(0,3): - if s12[j] != 0: - for k in range(0,n): - mol2_rot[k,j] = s12[j]*mol2_rot[k,j] - return mol2_rot - - #compute resultant vector between two sets of cartesians - - def compute_res0(self, mol1_rot, mol2_rot, n): - res0 = [] - for k in range(0,n): - result = mol1_rot[k] - mol2_rot[k] - result.flatten() - res0.append(result) - res0 = np.array(res0) - res0 = res0.flatten() - return res0 - - #compute rmsd using resultant vector - - def compute_rmsd(self, res,n): - rmsd = np.sqrt(np.dot(res,res)/n) - return rmsd - - def mol_test(self, mol, n): - check = 0 - for k in range(0,n): - check += mol[k] - return check - - #First and Second derivatives of the Euler-Rodrigues rotation matrix derived and "simplified" in mathematica. - - - def norm(self, grud): - return np.sqrt(abs(grud[0])**2 + abs(grud[1])**2 + abs(grud[2])**2) - - def handwritten_hess(self, mol1, mol2, n): - A = 0 - B = 0 - G = 0 - for z in range(0,5): - grad0, grad1, grad2, hess00, hess01, hess02, hess11, hess12, hess22 = 0., 0., 0., 0., 0., 0., 0., 0., 0. - for k in range(0, n): - c1 = mol2[k,0] - c2 = mol2[k,1] - c3 = mol2[k,2] - K1 = mol1[k,0] - K2 = mol1[k,1] - K3 = mol1[k,2] - grad0 += ((4 * (-c1 * (-K3 * A * B + K2 * A * G + K2 * B * np.sqrt(1 - A**2 - B**2 - G**2) + K3 * G * np.sqrt(1 - A**2 - B**2 - G**2)) + c2 * (K1 * A * G + 2 * K2 * A * np.sqrt(1 - A**2 - B**2 - G**2) - K1 * B * np.sqrt(1 - A**2 - B**2 - G**2) - K3 * (-1 + 2 * A**2 + B**2 + G**2)) + c3 * (2 * K3 * A * np.sqrt(1 - A**2 - B**2 - G**2) + K2 * (-1 + 2 * A**2 + B**2 + G**2) - K1 * (A * B + G * np.sqrt(1 - A**2 - B**2 - G**2)))))/np.sqrt(1 - A**2 - B**2 - G**2)) - - grad1 += (-(4 * (c2 *(K3 * A * B - K1 * B * G + K1 * A * np.sqrt(1 - A**2 - B**2 - G**2) + K3 * G * np.sqrt(1 - A**2 - B**2 - G**2)) + c3 * (-K2 * A * B - 2 * K3 * B * np.sqrt(1 - A**2 - B**2 - G**2) + K2 * G * np.sqrt(1 - A**2 - B**2 - G**2) + K1 * (-1 + 2 * A**2 + B**2 + G**2)) + c1 * (K2 * B * G + K2 * A * np.sqrt(1 - A**2 - B**2 - G**2) - 2 * K1 * B * np.sqrt(1 - A**2 - B**2 - G**2) - K3 * (-1 + A**2 - 2 * B**2 + G**2))))/np.sqrt(1 - A**2 - B**2 - G**2)) - - grad2 += (-(4 *(c3 *(-K2 * A * G + K1 * B * G + K1 * A * np.sqrt(1 - A**2 - B**2 - G**2) + K2 *B * np.sqrt(1 - A**2 - B**2 - G**2)) + c2 * (K3 *A * G + K3 * B * np.sqrt(1 - A**2 - B**2 - G**2) - 2 * K2 *G * np.sqrt(1 - A**2 - B**2 - G**2) - K1 * (-1 + A**2 + B**2 + 2 * G**2)) + c1 * (-K3 * B * G + K3 * A * np.sqrt(1 - A**2 - B**2 - G**2) - 2 * K1 * G * np.sqrt(1 - A**2 - B**2 - G**2) + K2 * (-1 + A**2 + B**2 + 2 * G**2))))/np.sqrt(1 - A**2 - B**2 - G**2)) - - hess00 += (-((4 * (c1 * (K3 * B - K2 * G) * (-1 + B**2 + G**2) + c3 * (2 * K2 * A**3 - 2* K3 * (1 - A**2 - B**2 - G**2)**(3/2) + 3 * K2 * A * (-1 + B**2 + G**2) - K1 * B * (-1 + B**2 + G**2)) + c2* (-2* K3 *A**3 - 2*K2* (1 - A**2 - B**2 - G**2)**(3/2) - 3 * K3 * A * (-1 + B**2 + G**2) + K1 * G * (-1 + B**2 + G**2))))/(1 - A**2 - B**2 - G**2)**(3/2))) - - hess01 += ((4* (-c1 * K3 * A * (-1 + A**2 + G**2) + c2 * K3 * B * (-1 + B**2 + G**2) + c3 * (K1 * A * (-1 + A**2 + G**2) - K2 * B * (-1 + B**2 + G**2)) + c1 * K2 * (-A * B * G + (A**2) * np.sqrt(1 - A**2 - B**2 - G**2) + np.sqrt(1 - A**2 - B**2 - G**2) * (-1 + B**2 + G**2)) + c2 * K1 * (A * B * G + (A**2) * np.sqrt(1 - A**2 - B**2 - G**2) + np.sqrt(1 - A**2 - B**2 - G**2) * (-1 + B**2 + G**2))))/(1 - A**2 - B**2 - G**2)**(3/2)) - - - hess02 += ((4* (c1 * K2 * A * (-1 + A**2 + B**2) - c3 * K2* G * (-1 + B**2 + G**2) + c2 * (-K1 * A * (-1 + A**2 + B**2) - K3 * G * (-1 + B**2 + G**2)) + c3 * K1 * (-A * B * G + (A**2) * np.sqrt(1 - A**2 - B**2 - G**2) + np.sqrt(1 - A**2 - B**2 - G**2) * (-1 + B**2 + G**2)) + c1 * K3 * (A * B * G + (A**2) * np.sqrt(1 - A**2 - B**2 - G**2) + np.sqrt(1 - A**2 - B**2 - G**2) * (-1 + B**2 + G**2))))/(1 - A**2 - B**2 - G**2)**(3/2)) - - hess11 += (-((4 *(-c2* (K3 *A - K1 * G) * (-1 + A**2 + G**2) + c3* (-2 * K3 * (1 - A**2 - B**2 - G**2)**(3/2) + K2 *A * (-1 + A**2 + G**2) - K1 *B * (-3 + 3 * A**2 + 2 *B**2 + 3 *G**2)) + c1* (-2 * K1 * (1 - A**2 - B**2 - G**2)**(3/2) - K2 *G * (-1 + A**2 + G**2) + K3 *B * (-3 + 3 *A**2 + 2 *B**2 + 3 *G**2))))/(1 - A**2 - B**2 - G**2)**(3/2))) - - hess12 += ((4 * (c1 * K2 * B * (-1 + A**2 + B**2) + c3 * K1 * G * (-1 + A**2 + G**2) - c1 * K3 * G * (-1 + A**2 + G**2) + c3 * K2 * (A * B * G + (A**2) * np.sqrt(1 - A**2 - B**2 - G**2) + np.sqrt(1 - A**2 - B**2 - G**2) * (-1 + B**2 + G**2)) + c2 * (-K1 * B * (-1 + A**2 + B**2) + K3 * (-A * B * G + (A**2) * np.sqrt(1 - A**2 - B**2 - G**2) + np.sqrt(1 - A**2 - B**2 - G**2) * (-1 + B**2 + G**2)))))/(1 - A**2 - B**2 - G**2)**(3/2)) - - hess22 += (-((4 * (c3 * (K2 *A - K1 *B) * (-1 + A**2 + B**2) + c1 * (K3 * B * (-1 + A**2 + B**2) - 3 * K2 *(-1 + A**2 + B**2) * G - 2 * K2 * G**3 - 2 * K1 * (1 - A**2 - B**2 - G**2)**(3/2)) + c2 * (-K3 *A* (-1 + A**2 + B**2) + 3 * K1 * (-1 + A**2 + B**2) * G + 2 * K1 * G**3 - 2 * K2 * (1 - A**2 - B**2 - G**2)**(3/2))))/(1 - A**2 - B**2 - G**2)**(3/2))) - grud = np.array([grad0, grad1, grad2]) - huss = np.array([ - [hess00, hess01, hess02], - [hess01, hess11, hess12], - [hess02, hess12, hess22]]) - bars = np.dot(grud, np.linalg.inv(huss)) - if self.norm(grud) < 1e-12: - - print('Optimization of Euler-angles optimization has converged') - print(f'Norm of gradient is {self.norm(grud)}') - break - A = A - bars[0] - B = B - bars[1] - G = G - bars[2] - - return A, B, G - - def derive_opt_rotate(self, mol1_rot, mol2_rot, n):#, oilrod): - a, b, c =self.handwritten_hess(mol1_rot, mol2_rot, n) - print(a, b, c) - - rot_matrix = np.array([[1 - 2*b**2 - 2*c**2, 2*(a*b+c*np.sqrt(1-a**2 - b**2 -c**2)), 2*(a*c-b*np.sqrt(1-a**2 - b**2 -c**2))], - [2*(a*b-c*np.sqrt(1-a**2 - b**2 -c**2)), 1 - 2*a**2 - 2*c**2, 2*(b*c+a*np.sqrt(1-a**2 - b**2 -c**2))], - [2*(a*c+b*np.sqrt(1-a**2 - b**2 -c**2)), 2*(b*c-a*np.sqrt(1-a**2 - b**2 -c**2)), 1 - 2*a**2 - 2*b**2] - - ]) - - - mol2Final = (np.dot(rot_matrix, mol2_rot.T)).T - return mol2Final - - def eigen_convention(self, v1, v2): - for i in range(0, v2.shape[0]): - rowmax = np.argmax(abs(v2[i])) - if v2[i,rowmax] < 0: - v2[i] = v2[i] * -1 - v1[i] = v1[i] * -1 - return v1, v2 - - def run(self, mol1, mol2): - start = time.time() - n = mol2.shape[0] - - mol1 = self.translate(mol1,n) - mol2 = self.translate(mol2,n) - - iab = self.compute_IAB(mol1,mol2,n) - qab = self.compute_QAB(iab) - - SminX = self.compute_SminX(mol1,mol2,qab,n) - mxx1, myy1, mzz1 = self.compute_moi(mol1, n) - mxx2, myy2, mzz2 = self.compute_moi(mol2, n) - mxy1, mxz1, myz1 = self.compute_poi(mol1, n) - mxy2, mxz2, myz2 = self.compute_poi(mol2, n) - - M1_I = np.array([ - [myy1 + mzz1, -mxy1, -mxz1], - [-mxy1, mxx1 + mzz1, -myz1], - [-mxz1, -myz1, mxx1 + myy1]]) - - M2_I = np.array([ - [myy2 + mzz2, -mxy2, -mxz2], - [-mxy2, mxx2 + mzz2, -myz2], - [-mxz2, -myz2, mxx2 + myy2]]) - - - W1, V1 = np.linalg.eig(M1_I) - W2, V2 = np.linalg.eig(M2_I) - #sort eigensolutions, not sorted because np only autosorts eigenvalues of self-adjoint systems using np.eigh - idx1 = W1.argsort()[::-1] - W1 = W1[idx1] - V1 = V1[:,idx1] - - idx2 = W2.argsort()[::-1] - W2 = W2[idx2] - V2 = V2[:,idx2] - - - V1 = V1.T - V2 = V2.T - #for troubleshooting purposes, this function changed the eigenvector sign convention to match mathematica's - #it will not affect the final rmsd value, just the sign convention on the molecule - #V1, V2 = self.eigen_convention(V1, V2) - - mol1_rot = (np.dot(V1, mol1.T)).T - mol2_rot = (np.dot(V2, mol2.T)).T - - s12 = self.sign_check(mol1_rot, mol2_rot) - - mol2_rot = self.sign_change(mol1_rot, mol2_rot, s12, n) - - - iab_rot = self.compute_IAB(mol1_rot, mol2_rot, n) - qab_rot = self.compute_QAB(iab_rot) - SminX_rot = self.compute_SminX(mol1_rot,mol2_rot,qab_rot,n) - - res0 = self.compute_res0(mol1_rot, mol2_rot, n) - rmsd0 = self.compute_rmsd(res0, n) - - - print(f'RMSD prior to optimization of the rotatation parameters {rmsd0}') - mxx1, myy1, mzz1 = self.compute_moi(mol1_rot, n) - mxx2, myy2, mzz2 = self.compute_moi(mol2_rot, n) - mxy1, mxz1, myz1 = self.compute_poi(mol1_rot, n) - mxy2, mxz2, myz2 = self.compute_poi(mol2_rot, n) - - M1_I = np.array([ - [myy1 + mzz1, -mxy1, -mxz1], - [-mxy1, mxx1 + mzz1, -myz1], - [-mxz1, -myz1, mxx1 + myy1]]) - - M2_I = np.array([ - [myy2 + mzz2, -mxy2, -mxz2], - [-mxy2, mxx2 + mzz2, -myz2], - [-mxz2, -myz2, mxx2 + myy2]]) - - print('CHECK: Is molecule at origin? These should be zero vectors') - print(self.mol_test(mol1_rot, n)) - print(""" - - """) - print(self.mol_test(mol2_rot, n)) - print(""" - - """) - print('CHECK: Are the products of inertia zero?') - print(M1_I) - print(""" - - """) - print(M2_I) - print(""" - - """) - print('Beginning optimization of Euler-angle parameters') - mol2_rot = self.derive_opt_rotate(mol1_rot, mol2_rot, n) - - resfinal = self.compute_res0(mol1_rot, mol2_rot, n) - rmsdfinal = self.compute_rmsd(resfinal, n) - print('rmsdfinal') - print(rmsdfinal) - end = time.time() - print(f'It took {end - start} seconds to compute the rmsd of {rmsdfinal}') - self.rmsd = rmsdfinal - diff --git a/setup.cfg b/setup.cfg new file mode 100644 index 00000000..a64262be --- /dev/null +++ b/setup.cfg @@ -0,0 +1,7 @@ +[versioneer] +VCS=git +style=pep440 +versionfile_source = concordantmodes/_version.py +versionfile_build = concordantmodes/_version.py +tag_prefix = '' + diff --git a/setup.py b/setup.py new file mode 100644 index 00000000..a25bf534 --- /dev/null +++ b/setup.py @@ -0,0 +1,41 @@ +import setuptools +import versioneer + +short_description = "The Concordant Mode Approach utilizes lower level of theory normal modes to compute higher level force constants at a fraction of the cost!" + +try: + with open("README.md", "r") as handle: + long_description = handle.read() +except: + long_description = short_description + +if __name__ == "__main__": + setuptools.setup( + name="Concordant Modes", + description="Uses normal modes at a lower level of theory to compute higher level force constants", + authors="Dr. Mitchell Lahm, Nate Kitzmiller, Prof Wesley D. Allen", + url="https://github.com/CCQC/ConcordantModes", + license="BSD-3C", + version=versioneer.get_version(), + cmdclass=versioneer.get_cmdclass(), + packages=setuptools.find_packages(), + include_package_data=True, + install_requires=[ + "numpy>=1.13.3", + "qcelemental>=0.24.0", + "sympy", + "scipy >= 1.4" + ], + extras_require={ + "tests": ["pytest", "pytest-cov", "pytest-pep8",], + }, + tests_require=["pytest", "pytest-cov", "pytest-pep8",], + classifiers=[ + "Development Status :: 4 - Beta", + "Intended Audience :: Science/Research", + "Programming Language :: Python :: 3", + ], + zip_safe=False, + long_description=long_description, + long_description_content_type="text/markdown", + ) diff --git a/tests/ref_data/reap_test/Disps/1/ijk.dat b/tests/ref_data/reap_test/Disps/1/ijk.dat deleted file mode 100644 index 502f5c85..00000000 --- a/tests/ref_data/reap_test/Disps/1/ijk.dat +++ /dev/null @@ -1,85 +0,0 @@ -Total number of IJK combinations =: 20 -Num. of IJK with (Gi,Gj,Gk)=(0,0,0) =: 4 - thread 0: first_ijk=0, last_ijk=0 - thread 1: first_ijk=1, last_ijk=1 - thread 2: first_ijk=2, last_ijk=2 - thread 3: first_ijk=3, last_ijk=3 -Num. of IJK with (Gi,Gj,Gk)=(0,0,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,0,2) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,0,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,1,0) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,1,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,1,2) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,1,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,2,0) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,2,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,2,2) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,2,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,3,0) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,3,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,3,2) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,3,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,0,0) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,0,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,0,2) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,0,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,1,0) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,1,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,1,2) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,1,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,2,0) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,2,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,2,2) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,2,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,3,0) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,3,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,3,2) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,3,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(2,0,0) =: 3 - thread 0: first_ijk=0, last_ijk=0 - thread 1: first_ijk=1, last_ijk=1 - thread 2: first_ijk=2, last_ijk=2 -Num. of IJK with (Gi,Gj,Gk)=(2,0,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(2,0,2) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(2,0,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(2,1,0) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(2,1,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(2,1,2) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(2,1,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(2,2,0) =: 2 - thread 0: first_ijk=0, last_ijk=0 - thread 1: first_ijk=1, last_ijk=1 -Num. of IJK with (Gi,Gj,Gk)=(2,2,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(2,2,2) =: 1 - thread 0: first_ijk=0, last_ijk=0 -Num. of IJK with (Gi,Gj,Gk)=(2,2,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(2,3,0) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(2,3,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(2,3,2) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(2,3,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(3,0,0) =: 3 - thread 0: first_ijk=0, last_ijk=0 - thread 1: first_ijk=1, last_ijk=1 - thread 2: first_ijk=2, last_ijk=2 -Num. of IJK with (Gi,Gj,Gk)=(3,0,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(3,0,2) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(3,0,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(3,1,0) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(3,1,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(3,1,2) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(3,1,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(3,2,0) =: 2 - thread 0: first_ijk=0, last_ijk=0 - thread 1: first_ijk=1, last_ijk=1 -Num. of IJK with (Gi,Gj,Gk)=(3,2,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(3,2,2) =: 1 - thread 0: first_ijk=0, last_ijk=0 -Num. of IJK with (Gi,Gj,Gk)=(3,2,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(3,3,0) =: 2 - thread 0: first_ijk=0, last_ijk=0 - thread 1: first_ijk=1, last_ijk=1 -Num. of IJK with (Gi,Gj,Gk)=(3,3,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(3,3,2) =: 1 - thread 0: first_ijk=0, last_ijk=0 -Num. of IJK with (Gi,Gj,Gk)=(3,3,3) =: 1 - thread 0: first_ijk=0, last_ijk=0 diff --git a/tests/ref_data/reap_test/Disps/1/input.dat b/tests/ref_data/reap_test/Disps/1/input.dat deleted file mode 100644 index 6efb90f8..00000000 --- a/tests/ref_data/reap_test/Disps/1/input.dat +++ /dev/null @@ -1,24 +0,0 @@ -# o-Benzyne preliminary computations - -memory 14 gb - -molecule { - 0 1 - units bohr - H -0.0000000000 -1.4246254000 0.9959240800 - O 0.0000000000 0.0000000000 -0.1255045400 - H -0.0000000000 1.4246254000 0.9959240800 -} - -set { - basis cc-pvtz - reference rhf - e_convergence 10 - d_convergence 10 - r_convergence 8 - maxiter 300 - freeze_core True -} - -e, wfn = energy('ccsd(t)', return_wfn = True) -psi4.print_out('Giraffe The Energy is %.12f \n'%(e)) diff --git a/tests/ref_data/reap_test/Disps/1/output.dat b/tests/ref_data/reap_test/Disps/1/output.dat deleted file mode 100644 index ff1a421f..00000000 --- a/tests/ref_data/reap_test/Disps/1/output.dat +++ /dev/null @@ -1,533 +0,0 @@ - - ----------------------------------------------------------------------- - Psi4: An Open-Source Ab Initio Electronic Structure Package - Psi4 1.4a2.dev629 - - Git: Rev {master} 2938fc2 dirty - - - D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, - M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, - A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, - R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, - J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, - B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, - K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, - F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, - J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 - - Additional Code Authors - E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, - J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, - P. Verma, and M. H. Lechner - - Previous Authors, Complete List of Code Contributors, - and Citations for Specific Modules - https://github.com/psi4/psi4/blob/master/codemeta.json - https://github.com/psi4/psi4/graphs/contributors - http://psicode.org/psi4manual/master/introduction.html#citing-psifour - - ----------------------------------------------------------------------- - - - Psi4 started on: Monday, 24 October 2022 02:59PM - - Process ID: 161523 - Host: n070 - PSIDATADIR: /opt/psi/4/master/share/psi4 - Memory: 500.0 MiB - Threads: 4 - - ==> Input File <== - --------------------------------------------------------------------------- -# o-Benzyne preliminary computations - -memory 14 gb - -molecule { - 0 1 - units bohr - H -0.0000000000 -1.4246254000 0.9959240800 - O 0.0000000000 0.0000000000 -0.1255045400 - H -0.0000000000 1.4246254000 0.9959240800 -} - -set { - basis cc-pvtz - reference rhf - e_convergence 10 - d_convergence 10 - r_convergence 8 - maxiter 300 - freeze_core True -} - -e, wfn = energy('ccsd(t)', return_wfn = True) -psi4.print_out('Giraffe The Energy is %.12f \n'%(e)) --------------------------------------------------------------------------- - - Memory set to 13.039 GiB by Python driver. - -Scratch directory: /tmp/795504.1.gen5.q/ - -*** tstart() called on n070 -*** at Mon Oct 24 14:59:12 2022 - - => Loading Basis Set <= - - Name: CC-PVTZ - Role: ORBITAL - Keyword: BASIS - atoms 1, 3 entry H line 23 file /opt/psi/4/master/share/psi4/basis/cc-pvtz.gbs - atoms 2 entry O line 262 file /opt/psi/4/master/share/psi4/basis/cc-pvtz.gbs - - - --------------------------------------------------------- - SCF - by Justin Turney, Rob Parrish, Andy Simmonett - and Daniel G. A. Smith - RHF Reference - 4 Threads, 13351 MiB Core - --------------------------------------------------------- - - ==> Geometry <== - - Molecular point group: c2v - Full point group: C2v - - Geometry (in Bohr), charge = 0, multiplicity = 1: - - Center X Y Z Mass - ------------ ----------------- ----------------- ----------------- ----------------- - H 0.000000000000 -1.424625400000 0.995924078091 1.007825032230 - O 0.000000000000 0.000000000000 -0.125504541909 15.994914619570 - H -0.000000000000 1.424625400000 0.995924078091 1.007825032230 - - Running in c2v symmetry. - - Rotational constants: A = 26.74122 B = 14.71559 C = 9.49212 [cm^-1] - Rotational constants: A = 801681.62459 B = 441162.33894 C = 284566.48700 [MHz] - Nuclear repulsion = 9.175865170715298 - - Charge = 0 - Multiplicity = 1 - Electrons = 10 - Nalpha = 5 - Nbeta = 5 - - ==> Algorithm <== - - SCF Algorithm Type is PK. - DIIS enabled. - MOM disabled. - Fractional occupation disabled. - Guess Type is SAD. - Energy threshold = 1.00e-10 - Density threshold = 1.00e-10 - Integral threshold = 0.00e+00 - - ==> Primary Basis <== - - Basis Set: CC-PVTZ - Blend: CC-PVTZ - Number of shells: 22 - Number of basis function: 58 - Number of Cartesian functions: 65 - Spherical Harmonics?: true - Max angular momentum: 3 - - ==> Integral Setup <== - - Using in-core PK algorithm. - Calculation information: - Number of atoms: 3 - Number of AO shells: 22 - Number of primitives: 42 - Number of atomic orbitals: 65 - Number of basis functions: 58 - - Integral cutoff 1.00e-12 - Number of threads: 4 - - Performing in-core PK - Using 2929232 doubles for integral storage. - We computed 43467 shell quartets total. - Whereas there are 32131 unique shell quartets. - 35.28 percent of shell quartets recomputed by reordering. - - ==> DiskJK: Disk-Based J/K Matrices <== - - J tasked: Yes - K tasked: Yes - wK tasked: No - Memory [MiB]: 10013 - Schwarz Cutoff: 1E-12 - - OpenMP threads: 4 - - Minimum eigenvalue in the overlap matrix is 2.2512814586E-03. - Reciprocal condition number of the overlap matrix is 5.1641568133E-04. - Using symmetric orthogonalization. - - ==> Pre-Iterations <== - - SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). - - ------------------------- - Irrep Nso Nmo - ------------------------- - A1 23 23 - A2 7 7 - B1 11 11 - B2 17 17 - ------------------------- - Total 58 58 - ------------------------- - - ==> Iterations <== - - Total Energy Delta E RMS |[F,P]| - - @RHF iter SAD: -75.49984560216008 -7.54998e+01 0.00000e+00 - @RHF iter 1: -75.97838441582422 -4.78539e-01 1.43650e-02 DIIS - @RHF iter 2: -76.03096649682797 -5.25821e-02 9.29043e-03 DIIS - @RHF iter 3: -76.05653006434191 -2.55636e-02 6.93793e-04 DIIS - @RHF iter 4: -76.05691983418866 -3.89770e-04 1.69847e-04 DIIS - @RHF iter 5: -76.05694457289381 -2.47387e-05 3.51917e-05 DIIS - @RHF iter 6: -76.05694613288351 -1.55999e-06 6.79625e-06 DIIS - @RHF iter 7: -76.05694619215595 -5.92724e-08 1.07780e-06 DIIS - @RHF iter 8: -76.05694619337250 -1.21655e-09 1.64313e-07 DIIS - @RHF iter 9: -76.05694619340150 -2.90044e-11 4.59078e-08 DIIS - @RHF iter 10: -76.05694619340386 -2.35900e-12 6.00155e-09 DIIS - @RHF iter 11: -76.05694619340397 -1.13687e-13 8.43089e-10 DIIS - @RHF iter 12: -76.05694619340396 1.42109e-14 1.36270e-10 DIIS - @RHF iter 13: -76.05694619340400 -4.26326e-14 1.63432e-11 DIIS - Energy and wave function converged. - - - ==> Post-Iterations <== - - Orbital Energies [Eh] - --------------------- - - Doubly Occupied: - - 1A1 -20.555585 2A1 -1.345240 1B2 -0.706805 - 3A1 -0.579155 1B1 -0.504608 - - Virtual: - - 4A1 0.141864 2B2 0.204046 3B2 0.541748 - 5A1 0.604355 6A1 0.667973 2B1 0.787211 - 7A1 0.795792 4B2 0.805753 1A2 0.862648 - 3B1 0.951096 8A1 1.134430 5B2 1.198540 - 6B2 1.522759 9A1 1.564981 4B1 2.040301 - 7B2 2.054866 2A2 2.063150 10A1 2.172450 - 11A1 2.233608 12A1 2.584358 8B2 2.964767 - 5B1 3.346986 13A1 3.485413 3A2 3.588113 - 9B2 3.659077 6B1 3.797563 10B2 3.876436 - 14A1 3.886771 4A2 3.963406 7B1 4.016813 - 11B2 4.072642 15A1 4.191150 5A2 4.305823 - 16A1 4.374839 12B2 4.594262 8B1 4.682100 - 13B2 4.861668 17A1 5.157033 18A1 5.250132 - 14B2 5.523814 9B1 6.051625 19A1 6.574639 - 10B1 6.913903 6A2 6.937808 11B1 7.004305 - 20A1 7.017380 15B2 7.036960 21A1 7.176102 - 7A2 7.235069 22A1 7.449053 16B2 7.793111 - 17B2 8.286764 23A1 12.836801 - - Final Occupation by Irrep: - A1 A2 B1 B2 - DOCC [ 3, 0, 1, 1 ] - - @RHF Final Energy: -76.05694619340400 - - => Energetics <= - - Nuclear Repulsion Energy = 9.1758651707152978 - One-Electron Energy = -123.0828375213169750 - Two-Electron Energy = 37.8500261571976750 - Total Energy = -76.0569461934040021 - -Computation Completed - - -Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] - -Properties computed using the SCF density matrix - - Nuclear Dipole Moment: [e a0] - X: 0.0000 Y: 0.0000 Z: 0.9878 - - Electronic Dipole Moment: [e a0] - X: 0.0000 Y: 0.0000 Z: -0.1846 - - Dipole Moment: [e a0] - X: 0.0000 Y: 0.0000 Z: 0.8032 Total: 0.8032 - - Dipole Moment: [D] - X: 0.0000 Y: 0.0000 Z: 2.0416 Total: 2.0416 - - -*** tstop() called on n070 at Mon Oct 24 14:59:13 2022 -Module time: - user time = 3.55 seconds = 0.06 minutes - system time = 0.05 seconds = 0.00 minutes - total time = 1 seconds = 0.02 minutes -Total time: - user time = 3.55 seconds = 0.06 minutes - system time = 0.05 seconds = 0.00 minutes - total time = 1 seconds = 0.02 minutes - MINTS: Wrapper to libmints. - by Justin Turney - - Calculation information: - Number of threads: 4 - Number of atoms: 3 - Number of AO shells: 22 - Number of SO shells: 16 - Number of primitives: 42 - Number of atomic orbitals: 65 - Number of basis functions: 58 - - Number of irreps: 4 - Integral cutoff 0.00e+00 - Number of functions per irrep: [ 23 7 11 17 ] - - OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals - stored in file 35. - - Computing two-electron integrals...done - Computed 360572 non-zero two-electron integrals. - Stored in file 33. - - -*** tstart() called on n070 -*** at Mon Oct 24 14:59:13 2022 - - - Wfn Parameters: - -------------------- - Wavefunction = CCSD_T - Number of irreps = 4 - Number of MOs = 58 - Number of active MOs = 57 - AO-Basis = NONE - Semicanonical = false - Reference = RHF - Print Level = 1 - - IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR - ----- ----- ------ ------ ------ ------ ------ - A1 23 1 2 0 20 0 - A2 7 0 0 0 7 0 - B1 11 0 1 0 10 0 - B2 17 0 1 0 16 0 - Transforming integrals... - IWL integrals will be deleted. - (OO|OO)... - Presorting SO-basis two-electron integrals. - Sorting File: SO Ints (nn|nn) nbuckets = 1 - Transforming the one-electron integrals and constructing Fock matrices - Starting first half-transformation. - Sorting half-transformed integrals. - First half integral transformation complete. - Starting second half-transformation. - Two-electron integral transformation complete. - (OO|OV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (OO|VV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (OV|OO)... - Starting first half-transformation. - Sorting half-transformed integrals. - First half integral transformation complete. - Starting second half-transformation. - Two-electron integral transformation complete. - (OV|OV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (OV|VV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (VV|OO)... - Starting first half-transformation. - Sorting half-transformed integrals. - First half integral transformation complete. - Starting second half-transformation. - Two-electron integral transformation complete. - (VV|OV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (VV|VV)... - Starting second half-transformation. - Two-electron integral transformation complete. - Frozen core energy = -61.31166475271053 - - Size of irrep 0 of integrals: 0.648 (MW) / 5.184 (MB) - Size of irrep 1 of integrals: 0.360 (MW) / 2.880 (MB) - Size of irrep 2 of integrals: 0.389 (MW) / 3.115 (MB) - Size of irrep 3 of integrals: 0.608 (MW) / 4.867 (MB) - Total: 2.006 (MW) / 16.046 (MB) - - Size of irrep 0 of integrals: 0.053 (MW) / 0.425 (MB) - Size of irrep 1 of integrals: 0.024 (MW) / 0.192 (MB) - Size of irrep 2 of integrals: 0.029 (MW) / 0.235 (MB) - Size of irrep 3 of integrals: 0.046 (MW) / 0.368 (MB) - Total: 0.152 (MW) / 1.220 (MB) - - Size of irrep 0 of tijab amplitudes: 0.005 (MW) / 0.039 (MB) - Size of irrep 1 of tijab amplitudes: 0.001 (MW) / 0.010 (MB) - Size of irrep 2 of tijab amplitudes: 0.002 (MW) / 0.020 (MB) - Size of irrep 3 of tijab amplitudes: 0.003 (MW) / 0.025 (MB) - Total: 0.012 (MW) / 0.093 (MB) - - Nuclear Rep. energy = 9.17586517071530 - SCF energy = -76.05694619340400 - One-electron energy = -41.57067770841164 - Two-electron energy = 17.64953109700307 - Reference energy = -76.05694619340380 - -*** tstop() called on n070 at Mon Oct 24 14:59:14 2022 -Module time: - user time = 0.42 seconds = 0.01 minutes - system time = 0.10 seconds = 0.00 minutes - total time = 1 seconds = 0.02 minutes -Total time: - user time = 4.36 seconds = 0.07 minutes - system time = 0.16 seconds = 0.00 minutes - total time = 2 seconds = 0.03 minutes - ************************** - * * - * CCENERGY * - * * - ************************** - - Nuclear Rep. energy (wfn) = 9.175865170715298 - SCF energy (wfn) = -76.056946193404002 - Reference energy (file100) = -76.056946193403803 - - Input parameters: - ----------------- - Wave function = CCSD_T - Reference wfn = RHF - Brueckner = No - Memory (Mbytes) = 14000.0 - Maxiter = 300 - R_Convergence = 1.0e-08 - E_Convergence = 1.0e-10 - Restart = Yes - DIIS = Yes - AO Basis = NONE - ABCD = NEW - Cache Level = 2 - Cache Type = LOW - Print Level = 1 - Num. of threads = 4 - # Amps to Print = 10 - Print MP2 Amps? = No - Analyze T2 Amps = No - Print Pair Ener = No - Local CC = No - SCS-MP2 = False - SCSN-MP2 = False - SCS-CCSD = False - -MP2 correlation energy -0.2617111539921139 - Solving CC Amplitude Equations - ------------------------------ - Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag - ---- --------------------- --------- ---------- ---------- ---------- -------- - 0 -0.261711153992114 0.000e+00 0.000000 0.000000 0.000000 0.116210 - 1 -0.262027959170023 2.912e-02 0.005707 0.009297 0.009297 0.119871 - 2 -0.266874495062261 1.004e-02 0.005905 0.009456 0.009456 0.124553 - 3 -0.267584649606283 3.225e-03 0.006493 0.010594 0.010594 0.126205 - 4 -0.267576929915734 6.557e-04 0.006531 0.010686 0.010686 0.126413 - 5 -0.267598849025209 2.070e-04 0.006551 0.010776 0.010776 0.126461 - 6 -0.267599392081675 6.175e-05 0.006557 0.010812 0.010812 0.126457 - 7 -0.267599477275411 1.982e-05 0.006560 0.010828 0.010828 0.126456 - 8 -0.267599166329532 5.098e-06 0.006561 0.010833 0.010833 0.126455 - 9 -0.267599077305756 1.048e-06 0.006561 0.010833 0.010833 0.126455 - 10 -0.267599090227977 2.347e-07 0.006561 0.010833 0.010833 0.126455 - 11 -0.267599088923969 4.559e-08 0.006561 0.010834 0.010834 0.126455 - 12 -0.267599090549703 1.010e-08 0.006561 0.010834 0.010834 0.126455 - 13 -0.267599090587878 2.426e-09 0.006561 0.010834 0.010834 0.126455 - 14 -0.267599090597044 6.036e-10 0.006561 0.010834 0.010834 0.126455 - - Iterations converged. - - - Largest TIA Amplitudes: - 2 27 -0.0075232754 - 1 0 0.0058497681 - 3 41 -0.0058208327 - 2 28 -0.0049346779 - 1 3 -0.0045601107 - 1 5 -0.0041865631 - 0 2 -0.0040247505 - 1 2 0.0038579510 - 3 46 -0.0038475697 - 1 11 -0.0037850582 - - Largest TIjAb Amplitudes: - 2 2 27 27 -0.0476609522 - 1 1 2 2 -0.0295849536 - 3 3 38 38 -0.0270795588 - 1 2 2 27 0.0259253229 - 2 1 27 2 0.0259253229 - 3 3 1 1 -0.0253314480 - 3 3 39 39 -0.0226715320 - 2 3 27 39 0.0222651857 - 3 2 39 27 0.0222651857 - 1 1 38 38 -0.0221567795 - - SCF energy (wfn) = -76.056946193404002 - Reference energy (file100) = -76.056946193403803 - - Opposite-spin MP2 correlation energy = -0.198148415814943 - Same-spin MP2 correlation energy = -0.063562738177171 - Singles MP2 correlation energy = -0.000000000000000 - MP2 correlation energy = -0.261711153992114 - * MP2 total energy = -76.318657347395913 - - Opposite-spin CCSD correlation energy = -0.210925239256676 - Same-spin CCSD correlation energy = -0.056673851340368 - Singles CCSD correlation energy = 0.000000000000000 - CCSD correlation energy = -0.267599090597044 - * CCSD total energy = -76.324545284000848 - - ************************** - * * - * CCTRIPLES * - * * - ************************** - - - Wave function = CCSD_T - Reference wfn = RHF - - Nuclear Rep. energy (wfn) = 9.175865170715298 - SCF energy (wfn) = -76.056946193404002 - Reference energy (file100) = -76.056946193403803 - CCSD energy (file100) = -0.267599090597044 - Total CCSD energy (file100) = -76.324545284000848 - - Number of ijk index combinations: 20 - Memory available in words : 1750000000 - ~Words needed per explicit thread: 32000 - Number of threads for explicit ijk threading: 4 - - MKL num_threads set to 1 for explicit threading. - - (T) energy = -0.007671234894980 - * CCSD(T) total energy = -76.332216518895819 - -Giraffe The Energy is -76.332216518896 - - Psi4 stopped on: Monday, 24 October 2022 02:59PM - Psi4 wall time for execution: 0:00:06.11 - -*** Psi4 exiting successfully. Buy a developer a beer! diff --git a/tests/ref_data/reap_test/Disps/1/timer.dat b/tests/ref_data/reap_test/Disps/1/timer.dat deleted file mode 100644 index 23fdab1c..00000000 --- a/tests/ref_data/reap_test/Disps/1/timer.dat +++ /dev/null @@ -1,92 +0,0 @@ - -Host: n070 - -Timers On : Mon Oct 24 14:59:09 2022 -Timers Off: Mon Oct 24 14:59:18 2022 - -Wall Time: 8.15 seconds - - Time (seconds) -Module User System Wall Calls -Total PK formation time : 1.350u 0.000s 0.382w 1 calls -HF: Form core H : 0.083u 0.017s 0.013w 1 calls -HF: Form S/X : 0.000u 0.000s 0.001w 1 calls -HF: Guess : 2.583u 0.050s 0.413w 1 calls -SAD Guess : 2.433u 0.050s 0.392w 1 calls -HF: Form G : 0.367u 0.000s 0.058w 14 calls -JK: D : 0.000u 0.000s 0.000w 14 calls -JK: USO2AO : 0.017u 0.000s 0.001w 14 calls -JK: JK : 0.333u 0.000s 0.055w 14 calls -PK computes JK : 0.333u 0.000s 0.055w 14 calls -JK: AO2USO : 0.017u 0.000s 0.001w 14 calls -HF: Form F : 0.000u 0.000s 0.000w 14 calls -HF: Form D : 0.000u 0.000s 0.000w 14 calls -HF: DIIS : 0.017u 0.000s 0.010w 13 calls -DIISManager::add_entry : 0.000u 0.000s 0.002w 13 calls -DIISManager::extrapolate : 0.000u 0.000s 0.002w 13 calls -bMatrix setup : 0.000u 0.000s 0.001w 13 calls -bMatrix pseudoinverse : 0.000u 0.000s 0.001w 13 calls -New vector : 0.000u 0.000s 0.000w 13 calls -HF: Form C : 0.000u 0.000s 0.002w 13 calls -ccenergy : 12.117u 1.117s 3.349w 1 calls -F build : 0.100u 0.033s 0.036w 14 calls -Wmbej build : 0.267u 0.033s 0.065w 14 calls -C->Wmbej : 0.000u 0.000s 0.003w 14 calls -F->Wmbej : 0.117u 0.033s 0.038w 14 calls -E->Wmbej : 0.083u 0.000s 0.009w 14 calls -X->Wmbej : 0.050u 0.000s 0.012w 14 calls -Z : 0.000u 0.017s 0.008w 14 calls -T2 Build : 1.500u 0.300s 0.260w 14 calls -BT2 : 0.950u 0.183s 0.173w 14 calls -ABCD:new : 0.950u 0.183s 0.173w 14 calls -ABCD:S : 0.133u 0.017s 0.029w 14 calls -ABCD:A : 0.133u 0.033s 0.028w 14 calls -ABCD:axpy : 0.617u 0.133s 0.109w 14 calls -FT2 : 0.083u 0.017s 0.010w 14 calls -WmbejT2 : 0.150u 0.050s 0.020w 14 calls -CT2 : 0.167u 0.017s 0.031w 14 calls -cctriples : 1.150u 0.067s 0.543w 1 calls -ET_RHF : 0.350u 0.017s 0.058w 1 calls - --------------------------------------------------------------------------------------- -Total PK formation time : 1.350u 0.000s 0.382w 1 calls -HF: Form core H : 0.083u 0.017s 0.013w 1 calls -HF: Form S/X : 0.000u 0.000s 0.001w 1 calls -HF: Guess : 2.583u 0.050s 0.413w 1 calls -| SAD Guess : 2.433u 0.050s 0.392w 1 calls -HF: Form G : 0.367u 0.000s 0.058w 14 calls -| JK: D : 0.000u 0.000s 0.000w 14 calls -| JK: USO2AO : 0.017u 0.000s 0.001w 14 calls -| JK: JK : 0.333u 0.000s 0.055w 14 calls -| | PK computes JK : 0.333u 0.000s 0.055w 14 calls -| JK: AO2USO : 0.017u 0.000s 0.001w 14 calls -HF: Form F : 0.000u 0.000s 0.000w 14 calls -HF: Form D : 0.000u 0.000s 0.000w 14 calls -HF: DIIS : 0.017u 0.000s 0.010w 13 calls -| DIISManager::add_entry : 0.000u 0.000s 0.002w 13 calls -| DIISManager::extrapolate : 0.000u 0.000s 0.002w 13 calls -| | bMatrix setup : 0.000u 0.000s 0.001w 13 calls -| | bMatrix pseudoinverse : 0.000u 0.000s 0.001w 13 calls -| | New vector : 0.000u 0.000s 0.000w 13 calls -HF: Form C : 0.000u 0.000s 0.002w 13 calls -ccenergy : 12.117u 1.117s 3.349w 1 calls -| F build : 0.100u 0.033s 0.036w 14 calls -| Wmbej build : 0.267u 0.033s 0.065w 14 calls -| | C->Wmbej : 0.000u 0.000s 0.003w 14 calls -| | F->Wmbej : 0.117u 0.033s 0.038w 14 calls -| | E->Wmbej : 0.083u 0.000s 0.009w 14 calls -| | X->Wmbej : 0.050u 0.000s 0.012w 14 calls -| Z : 0.000u 0.017s 0.008w 14 calls -| T2 Build : 1.500u 0.300s 0.260w 14 calls -| | BT2 : 0.950u 0.183s 0.173w 14 calls -| | | ABCD:new : 0.950u 0.183s 0.173w 14 calls -| | | | ABCD:S : 0.133u 0.017s 0.029w 14 calls -| | | | ABCD:A : 0.133u 0.033s 0.028w 14 calls -| | | | ABCD:axpy : 0.617u 0.133s 0.109w 14 calls -| | FT2 : 0.083u 0.017s 0.010w 14 calls -| | WmbejT2 : 0.150u 0.050s 0.020w 14 calls -| | CT2 : 0.167u 0.017s 0.031w 14 calls -cctriples : 1.150u 0.067s 0.543w 1 calls -| ET_RHF : 0.350u 0.017s 0.058w 1 calls - -************************************************************************************** diff --git a/tests/ref_data/reap_test/Disps/2/ijk.dat b/tests/ref_data/reap_test/Disps/2/ijk.dat deleted file mode 100644 index 502f5c85..00000000 --- a/tests/ref_data/reap_test/Disps/2/ijk.dat +++ /dev/null @@ -1,85 +0,0 @@ -Total number of IJK combinations =: 20 -Num. of IJK with (Gi,Gj,Gk)=(0,0,0) =: 4 - thread 0: first_ijk=0, last_ijk=0 - thread 1: first_ijk=1, last_ijk=1 - thread 2: first_ijk=2, last_ijk=2 - thread 3: first_ijk=3, last_ijk=3 -Num. of IJK with (Gi,Gj,Gk)=(0,0,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,0,2) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,0,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,1,0) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,1,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,1,2) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,1,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,2,0) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,2,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,2,2) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,2,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,3,0) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,3,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,3,2) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,3,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,0,0) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,0,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,0,2) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,0,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,1,0) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,1,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,1,2) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,1,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,2,0) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,2,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,2,2) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,2,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,3,0) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,3,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,3,2) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,3,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(2,0,0) =: 3 - thread 0: first_ijk=0, last_ijk=0 - thread 1: first_ijk=1, last_ijk=1 - thread 2: first_ijk=2, last_ijk=2 -Num. of IJK with (Gi,Gj,Gk)=(2,0,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(2,0,2) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(2,0,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(2,1,0) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(2,1,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(2,1,2) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(2,1,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(2,2,0) =: 2 - thread 0: first_ijk=0, last_ijk=0 - thread 1: first_ijk=1, last_ijk=1 -Num. of IJK with (Gi,Gj,Gk)=(2,2,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(2,2,2) =: 1 - thread 0: first_ijk=0, last_ijk=0 -Num. of IJK with (Gi,Gj,Gk)=(2,2,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(2,3,0) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(2,3,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(2,3,2) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(2,3,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(3,0,0) =: 3 - thread 0: first_ijk=0, last_ijk=0 - thread 1: first_ijk=1, last_ijk=1 - thread 2: first_ijk=2, last_ijk=2 -Num. of IJK with (Gi,Gj,Gk)=(3,0,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(3,0,2) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(3,0,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(3,1,0) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(3,1,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(3,1,2) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(3,1,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(3,2,0) =: 2 - thread 0: first_ijk=0, last_ijk=0 - thread 1: first_ijk=1, last_ijk=1 -Num. of IJK with (Gi,Gj,Gk)=(3,2,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(3,2,2) =: 1 - thread 0: first_ijk=0, last_ijk=0 -Num. of IJK with (Gi,Gj,Gk)=(3,2,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(3,3,0) =: 2 - thread 0: first_ijk=0, last_ijk=0 - thread 1: first_ijk=1, last_ijk=1 -Num. of IJK with (Gi,Gj,Gk)=(3,3,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(3,3,2) =: 1 - thread 0: first_ijk=0, last_ijk=0 -Num. of IJK with (Gi,Gj,Gk)=(3,3,3) =: 1 - thread 0: first_ijk=0, last_ijk=0 diff --git a/tests/ref_data/reap_test/Disps/2/input.dat b/tests/ref_data/reap_test/Disps/2/input.dat deleted file mode 100644 index 0f7254a8..00000000 --- a/tests/ref_data/reap_test/Disps/2/input.dat +++ /dev/null @@ -1,24 +0,0 @@ -# o-Benzyne preliminary computations - -memory 14 gb - -molecule { - 0 1 - units bohr - H 0.0000000000 -1.4297526393 0.9934268630 - O 0.0000000000 -0.0000000000 -0.1205101060 - H 0.0000000000 1.4297526393 0.9934268630 -} - -set { - basis cc-pvtz - reference rhf - e_convergence 10 - d_convergence 10 - r_convergence 8 - maxiter 300 - freeze_core True -} - -e, wfn = energy('ccsd(t)', return_wfn = True) -psi4.print_out('Giraffe The Energy is %.12f \n'%(e)) diff --git a/tests/ref_data/reap_test/Disps/2/output.dat b/tests/ref_data/reap_test/Disps/2/output.dat deleted file mode 100644 index aac51665..00000000 --- a/tests/ref_data/reap_test/Disps/2/output.dat +++ /dev/null @@ -1,533 +0,0 @@ - - ----------------------------------------------------------------------- - Psi4: An Open-Source Ab Initio Electronic Structure Package - Psi4 1.4a2.dev629 - - Git: Rev {master} 2938fc2 dirty - - - D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, - M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, - A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, - R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, - J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, - B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, - K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, - F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, - J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 - - Additional Code Authors - E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, - J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, - P. Verma, and M. H. Lechner - - Previous Authors, Complete List of Code Contributors, - and Citations for Specific Modules - https://github.com/psi4/psi4/blob/master/codemeta.json - https://github.com/psi4/psi4/graphs/contributors - http://psicode.org/psi4manual/master/introduction.html#citing-psifour - - ----------------------------------------------------------------------- - - - Psi4 started on: Monday, 24 October 2022 02:59PM - - Process ID: 7803 - Host: n077 - PSIDATADIR: /opt/psi/4/master/share/psi4 - Memory: 500.0 MiB - Threads: 4 - - ==> Input File <== - --------------------------------------------------------------------------- -# o-Benzyne preliminary computations - -memory 14 gb - -molecule { - 0 1 - units bohr - H 0.0000000000 -1.4297526393 0.9934268630 - O 0.0000000000 -0.0000000000 -0.1205101060 - H 0.0000000000 1.4297526393 0.9934268630 -} - -set { - basis cc-pvtz - reference rhf - e_convergence 10 - d_convergence 10 - r_convergence 8 - maxiter 300 - freeze_core True -} - -e, wfn = energy('ccsd(t)', return_wfn = True) -psi4.print_out('Giraffe The Energy is %.12f \n'%(e)) --------------------------------------------------------------------------- - - Memory set to 13.039 GiB by Python driver. - -Scratch directory: /tmp/795504.2.gen6.q/ - -*** tstart() called on n077 -*** at Mon Oct 24 14:59:07 2022 - - => Loading Basis Set <= - - Name: CC-PVTZ - Role: ORBITAL - Keyword: BASIS - atoms 1, 3 entry H line 23 file /opt/psi/4/master/share/psi4/basis/cc-pvtz.gbs - atoms 2 entry O line 262 file /opt/psi/4/master/share/psi4/basis/cc-pvtz.gbs - - - --------------------------------------------------------- - SCF - by Justin Turney, Rob Parrish, Andy Simmonett - and Daniel G. A. Smith - RHF Reference - 4 Threads, 13351 MiB Core - --------------------------------------------------------- - - ==> Geometry <== - - Molecular point group: c2v - Full point group: C2v - - Geometry (in Bohr), charge = 0, multiplicity = 1: - - Center X Y Z Mass - ------------ ----------------- ----------------- ----------------- ----------------- - H 0.000000000000 -1.429752639300 0.989270854263 1.007825032230 - O 0.000000000000 0.000000000000 -0.124666114737 15.994914619570 - H -0.000000000000 1.429752639300 0.989270854263 1.007825032230 - - Running in c2v symmetry. - - Rotational constants: A = 27.10212 B = 14.61024 C = 9.49283 [cm^-1] - Rotational constants: A = 812501.11467 B = 438003.90574 C = 284587.95114 [MHz] - Nuclear repulsion = 9.177442250434311 - - Charge = 0 - Multiplicity = 1 - Electrons = 10 - Nalpha = 5 - Nbeta = 5 - - ==> Algorithm <== - - SCF Algorithm Type is PK. - DIIS enabled. - MOM disabled. - Fractional occupation disabled. - Guess Type is SAD. - Energy threshold = 1.00e-10 - Density threshold = 1.00e-10 - Integral threshold = 0.00e+00 - - ==> Primary Basis <== - - Basis Set: CC-PVTZ - Blend: CC-PVTZ - Number of shells: 22 - Number of basis function: 58 - Number of Cartesian functions: 65 - Spherical Harmonics?: true - Max angular momentum: 3 - - ==> Integral Setup <== - - Using in-core PK algorithm. - Calculation information: - Number of atoms: 3 - Number of AO shells: 22 - Number of primitives: 42 - Number of atomic orbitals: 65 - Number of basis functions: 58 - - Integral cutoff 1.00e-12 - Number of threads: 4 - - Performing in-core PK - Using 2929232 doubles for integral storage. - We computed 43467 shell quartets total. - Whereas there are 32131 unique shell quartets. - 35.28 percent of shell quartets recomputed by reordering. - - ==> DiskJK: Disk-Based J/K Matrices <== - - J tasked: Yes - K tasked: Yes - wK tasked: No - Memory [MiB]: 10013 - Schwarz Cutoff: 1E-12 - - OpenMP threads: 4 - - Minimum eigenvalue in the overlap matrix is 2.2456298047E-03. - Reciprocal condition number of the overlap matrix is 5.1529959503E-04. - Using symmetric orthogonalization. - - ==> Pre-Iterations <== - - SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). - - ------------------------- - Irrep Nso Nmo - ------------------------- - A1 23 23 - A2 7 7 - B1 11 11 - B2 17 17 - ------------------------- - Total 58 58 - ------------------------- - - ==> Iterations <== - - Total Energy Delta E RMS |[F,P]| - - @RHF iter SAD: -75.49958246547348 -7.54996e+01 0.00000e+00 - @RHF iter 1: -75.97854473848278 -4.78962e-01 1.43642e-02 DIIS - @RHF iter 2: -76.03109899172595 -5.25543e-02 9.28030e-03 DIIS - @RHF iter 3: -76.05659738098460 -2.54984e-02 6.93094e-04 DIIS - @RHF iter 4: -76.05698718430075 -3.89803e-04 1.69551e-04 DIIS - @RHF iter 5: -76.05701186000508 -2.46757e-05 3.51183e-05 DIIS - @RHF iter 6: -76.05701341920536 -1.55920e-06 6.81100e-06 DIIS - @RHF iter 7: -76.05701347917001 -5.99646e-08 1.09264e-06 DIIS - @RHF iter 8: -76.05701348044036 -1.27035e-09 1.68835e-07 DIIS - @RHF iter 9: -76.05701348047137 -3.10081e-11 4.71630e-08 DIIS - @RHF iter 10: -76.05701348047405 -2.68585e-12 6.02384e-09 DIIS - @RHF iter 11: -76.05701348047407 -1.42109e-14 8.45213e-10 DIIS - @RHF iter 12: -76.05701348047408 -1.42109e-14 1.36131e-10 DIIS - @RHF iter 13: -76.05701348047404 4.26326e-14 1.65177e-11 DIIS - Energy and wave function converged. - - - ==> Post-Iterations <== - - Orbital Energies [Eh] - --------------------- - - Doubly Occupied: - - 1A1 -20.555247 2A1 -1.344962 1B2 -0.708072 - 3A1 -0.578073 1B1 -0.504441 - - Virtual: - - 4A1 0.142005 2B2 0.203955 3B2 0.542836 - 5A1 0.602471 6A1 0.668309 2B1 0.787320 - 7A1 0.798649 4B2 0.805413 1A2 0.861487 - 3B1 0.953532 8A1 1.133527 5B2 1.197057 - 6B2 1.524424 9A1 1.564200 4B1 2.037805 - 7B2 2.054834 2A2 2.064523 10A1 2.171528 - 11A1 2.234284 12A1 2.587261 8B2 2.963349 - 5B1 3.352471 13A1 3.488444 3A2 3.583588 - 9B2 3.655966 6B1 3.798682 10B2 3.876794 - 14A1 3.885327 4A2 3.961742 7B1 4.018160 - 11B2 4.074463 15A1 4.190874 5A2 4.309027 - 16A1 4.381633 12B2 4.585827 8B1 4.683149 - 13B2 4.861688 17A1 5.154393 18A1 5.250844 - 14B2 5.525901 9B1 6.049872 19A1 6.568411 - 10B1 6.917197 6A2 6.939537 11B1 7.002952 - 20A1 7.017225 15B2 7.050458 21A1 7.170208 - 7A2 7.234183 22A1 7.452624 16B2 7.791420 - 17B2 8.284053 23A1 12.844900 - - Final Occupation by Irrep: - A1 A2 B1 B2 - DOCC [ 3, 0, 1, 1 ] - - @RHF Final Energy: -76.05701348047404 - - => Energetics <= - - Nuclear Repulsion Energy = 9.1774422504343107 - One-Electron Energy = -123.0873212408864390 - Two-Electron Energy = 37.8528655099780877 - Total Energy = -76.0570134804740405 - -Computation Completed - - -Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] - -Properties computed using the SCF density matrix - - Nuclear Dipole Moment: [e a0] - X: 0.0000 Y: 0.0000 Z: 0.9812 - - Electronic Dipole Moment: [e a0] - X: 0.0000 Y: 0.0000 Z: -0.1817 - - Dipole Moment: [e a0] - X: 0.0000 Y: 0.0000 Z: 0.7995 Total: 0.7995 - - Dipole Moment: [D] - X: 0.0000 Y: 0.0000 Z: 2.0322 Total: 2.0322 - - -*** tstop() called on n077 at Mon Oct 24 14:59:08 2022 -Module time: - user time = 1.68 seconds = 0.03 minutes - system time = 0.02 seconds = 0.00 minutes - total time = 1 seconds = 0.02 minutes -Total time: - user time = 1.68 seconds = 0.03 minutes - system time = 0.02 seconds = 0.00 minutes - total time = 1 seconds = 0.02 minutes - MINTS: Wrapper to libmints. - by Justin Turney - - Calculation information: - Number of threads: 4 - Number of atoms: 3 - Number of AO shells: 22 - Number of SO shells: 16 - Number of primitives: 42 - Number of atomic orbitals: 65 - Number of basis functions: 58 - - Number of irreps: 4 - Integral cutoff 0.00e+00 - Number of functions per irrep: [ 23 7 11 17 ] - - OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals - stored in file 35. - - Computing two-electron integrals...done - Computed 359314 non-zero two-electron integrals. - Stored in file 33. - - -*** tstart() called on n077 -*** at Mon Oct 24 14:59:08 2022 - - - Wfn Parameters: - -------------------- - Wavefunction = CCSD_T - Number of irreps = 4 - Number of MOs = 58 - Number of active MOs = 57 - AO-Basis = NONE - Semicanonical = false - Reference = RHF - Print Level = 1 - - IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR - ----- ----- ------ ------ ------ ------ ------ - A1 23 1 2 0 20 0 - A2 7 0 0 0 7 0 - B1 11 0 1 0 10 0 - B2 17 0 1 0 16 0 - Transforming integrals... - IWL integrals will be deleted. - (OO|OO)... - Presorting SO-basis two-electron integrals. - Sorting File: SO Ints (nn|nn) nbuckets = 1 - Transforming the one-electron integrals and constructing Fock matrices - Starting first half-transformation. - Sorting half-transformed integrals. - First half integral transformation complete. - Starting second half-transformation. - Two-electron integral transformation complete. - (OO|OV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (OO|VV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (OV|OO)... - Starting first half-transformation. - Sorting half-transformed integrals. - First half integral transformation complete. - Starting second half-transformation. - Two-electron integral transformation complete. - (OV|OV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (OV|VV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (VV|OO)... - Starting first half-transformation. - Sorting half-transformed integrals. - First half integral transformation complete. - Starting second half-transformation. - Two-electron integral transformation complete. - (VV|OV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (VV|VV)... - Starting second half-transformation. - Two-electron integral transformation complete. - Frozen core energy = -61.31236959208407 - - Size of irrep 0 of integrals: 0.648 (MW) / 5.184 (MB) - Size of irrep 1 of integrals: 0.360 (MW) / 2.880 (MB) - Size of irrep 2 of integrals: 0.389 (MW) / 3.115 (MB) - Size of irrep 3 of integrals: 0.608 (MW) / 4.867 (MB) - Total: 2.006 (MW) / 16.046 (MB) - - Size of irrep 0 of integrals: 0.053 (MW) / 0.425 (MB) - Size of irrep 1 of integrals: 0.024 (MW) / 0.192 (MB) - Size of irrep 2 of integrals: 0.029 (MW) / 0.235 (MB) - Size of irrep 3 of integrals: 0.046 (MW) / 0.368 (MB) - Total: 0.152 (MW) / 1.220 (MB) - - Size of irrep 0 of tijab amplitudes: 0.005 (MW) / 0.039 (MB) - Size of irrep 1 of tijab amplitudes: 0.001 (MW) / 0.010 (MB) - Size of irrep 2 of tijab amplitudes: 0.002 (MW) / 0.020 (MB) - Size of irrep 3 of tijab amplitudes: 0.003 (MW) / 0.025 (MB) - Total: 0.012 (MW) / 0.093 (MB) - - Nuclear Rep. energy = 9.17744225043431 - SCF energy = -76.05701348047404 - One-electron energy = -41.57307648171895 - Two-electron energy = 17.65099034289468 - Reference energy = -76.05701348047404 - -*** tstop() called on n077 at Mon Oct 24 14:59:08 2022 -Module time: - user time = 0.43 seconds = 0.01 minutes - system time = 0.06 seconds = 0.00 minutes - total time = 0 seconds = 0.00 minutes -Total time: - user time = 2.55 seconds = 0.04 minutes - system time = 0.09 seconds = 0.00 minutes - total time = 1 seconds = 0.02 minutes - ************************** - * * - * CCENERGY * - * * - ************************** - - Nuclear Rep. energy (wfn) = 9.177442250434311 - SCF energy (wfn) = -76.057013480474041 - Reference energy (file100) = -76.057013480474041 - - Input parameters: - ----------------- - Wave function = CCSD_T - Reference wfn = RHF - Brueckner = No - Memory (Mbytes) = 14000.0 - Maxiter = 300 - R_Convergence = 1.0e-08 - E_Convergence = 1.0e-10 - Restart = Yes - DIIS = Yes - AO Basis = NONE - ABCD = NEW - Cache Level = 2 - Cache Type = LOW - Print Level = 1 - Num. of threads = 4 - # Amps to Print = 10 - Print MP2 Amps? = No - Analyze T2 Amps = No - Print Pair Ener = No - Local CC = No - SCS-MP2 = False - SCSN-MP2 = False - SCS-CCSD = False - -MP2 correlation energy -0.2616341709629163 - Solving CC Amplitude Equations - ------------------------------ - Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag - ---- --------------------- --------- ---------- ---------- ---------- -------- - 0 -0.261634170962916 0.000e+00 0.000000 0.000000 0.000000 0.116111 - 1 -0.261971111169574 2.908e-02 0.005693 0.009278 0.009278 0.119779 - 2 -0.266811235343318 1.003e-02 0.005891 0.009440 0.009440 0.124449 - 3 -0.267517774288192 3.216e-03 0.006476 0.010574 0.010574 0.126092 - 4 -0.267510376581931 6.543e-04 0.006514 0.010667 0.010667 0.126299 - 5 -0.267532196098243 2.068e-04 0.006534 0.010757 0.010757 0.126346 - 6 -0.267532731363032 6.197e-05 0.006540 0.010794 0.010794 0.126342 - 7 -0.267532810533913 1.988e-05 0.006543 0.010810 0.010810 0.126341 - 8 -0.267532497643624 5.091e-06 0.006544 0.010814 0.010814 0.126341 - 9 -0.267532408841902 1.049e-06 0.006544 0.010815 0.010815 0.126341 - 10 -0.267532421951108 2.349e-07 0.006544 0.010815 0.010815 0.126341 - 11 -0.267532420649508 4.576e-08 0.006544 0.010815 0.010815 0.126341 - 12 -0.267532422282873 1.014e-08 0.006544 0.010815 0.010815 0.126341 - 13 -0.267532422318532 2.446e-09 0.006544 0.010815 0.010815 0.126341 - 14 -0.267532422327343 6.070e-10 0.006544 0.010815 0.010815 0.126341 - - Iterations converged. - - - Largest TIA Amplitudes: - 2 27 -0.0074939527 - 1 0 0.0058307640 - 3 41 -0.0058117908 - 2 28 -0.0049045295 - 1 3 -0.0045333265 - 1 5 -0.0041772053 - 0 2 -0.0040085295 - 1 2 0.0038787238 - 3 46 -0.0038363948 - 1 11 -0.0037721840 - - Largest TIjAb Amplitudes: - 2 2 27 27 -0.0476606219 - 1 1 2 2 -0.0296666658 - 3 3 38 38 -0.0269543012 - 1 2 2 27 0.0259614272 - 2 1 27 2 0.0259614272 - 3 3 1 1 -0.0254755470 - 3 3 39 39 -0.0226737954 - 2 3 27 39 0.0222566823 - 3 2 39 27 0.0222566823 - 1 1 38 38 -0.0221022958 - - SCF energy (wfn) = -76.057013480474041 - Reference energy (file100) = -76.057013480474041 - - Opposite-spin MP2 correlation energy = -0.198091853930755 - Same-spin MP2 correlation energy = -0.063542317032161 - Singles MP2 correlation energy = -0.000000000000000 - MP2 correlation energy = -0.261634170962916 - * MP2 total energy = -76.318647651436962 - - Opposite-spin CCSD correlation energy = -0.210869123863273 - Same-spin CCSD correlation energy = -0.056663298464070 - Singles CCSD correlation energy = 0.000000000000000 - CCSD correlation energy = -0.267532422327343 - * CCSD total energy = -76.324545902801390 - - ************************** - * * - * CCTRIPLES * - * * - ************************** - - - Wave function = CCSD_T - Reference wfn = RHF - - Nuclear Rep. energy (wfn) = 9.177442250434311 - SCF energy (wfn) = -76.057013480474041 - Reference energy (file100) = -76.057013480474041 - CCSD energy (file100) = -0.267532422327343 - Total CCSD energy (file100) = -76.324545902801390 - - Number of ijk index combinations: 20 - Memory available in words : 1750000000 - ~Words needed per explicit thread: 32000 - Number of threads for explicit ijk threading: 4 - - MKL num_threads set to 1 for explicit threading. - - (T) energy = -0.007662546790363 - * CCSD(T) total energy = -76.332208449591747 - -Giraffe The Energy is -76.332208449592 - - Psi4 stopped on: Monday, 24 October 2022 02:59PM - Psi4 wall time for execution: 0:00:03.09 - -*** Psi4 exiting successfully. Buy a developer a beer! diff --git a/tests/ref_data/reap_test/Disps/2/timer.dat b/tests/ref_data/reap_test/Disps/2/timer.dat deleted file mode 100644 index b7af79ae..00000000 --- a/tests/ref_data/reap_test/Disps/2/timer.dat +++ /dev/null @@ -1,92 +0,0 @@ - -Host: n077 - -Timers On : Mon Oct 24 14:59:06 2022 -Timers Off: Mon Oct 24 14:59:10 2022 - -Wall Time: 4.21 seconds - - Time (seconds) -Module User System Wall Calls -Total PK formation time : 0.400u 0.017s 0.113w 1 calls -HF: Form core H : 0.050u 0.000s 0.006w 1 calls -HF: Form S/X : 0.000u 0.000s 0.000w 1 calls -HF: Guess : 1.233u 0.017s 0.191w 1 calls -SAD Guess : 1.183u 0.017s 0.181w 1 calls -HF: Form G : 0.300u 0.000s 0.048w 14 calls -JK: D : 0.000u 0.000s 0.000w 14 calls -JK: USO2AO : 0.000u 0.000s 0.001w 14 calls -JK: JK : 0.283u 0.000s 0.046w 14 calls -PK computes JK : 0.283u 0.000s 0.046w 14 calls -JK: AO2USO : 0.017u 0.000s 0.001w 14 calls -HF: Form F : 0.000u 0.000s 0.000w 14 calls -HF: Form D : 0.000u 0.000s 0.000w 14 calls -HF: DIIS : 0.183u 0.000s 0.031w 13 calls -DIISManager::add_entry : 0.117u 0.000s 0.025w 13 calls -DIISManager::extrapolate : 0.000u 0.000s 0.001w 13 calls -bMatrix setup : 0.000u 0.000s 0.000w 13 calls -bMatrix pseudoinverse : 0.000u 0.000s 0.000w 13 calls -New vector : 0.000u 0.000s 0.000w 13 calls -HF: Form C : 0.000u 0.000s 0.002w 13 calls -ccenergy : 9.650u 0.233s 1.899w 1 calls -F build : 0.033u 0.000s 0.012w 14 calls -Wmbej build : 0.150u 0.000s 0.021w 14 calls -C->Wmbej : 0.000u 0.000s 0.001w 14 calls -F->Wmbej : 0.033u 0.000s 0.012w 14 calls -E->Wmbej : 0.050u 0.000s 0.003w 14 calls -X->Wmbej : 0.050u 0.000s 0.004w 14 calls -Z : 0.017u 0.000s 0.002w 14 calls -T2 Build : 0.483u 0.083s 0.088w 14 calls -BT2 : 0.300u 0.067s 0.060w 14 calls -ABCD:new : 0.300u 0.067s 0.060w 14 calls -ABCD:S : 0.033u 0.000s 0.010w 14 calls -ABCD:A : 0.017u 0.017s 0.009w 14 calls -ABCD:axpy : 0.233u 0.050s 0.038w 14 calls -FT2 : 0.033u 0.017s 0.004w 14 calls -WmbejT2 : 0.033u 0.000s 0.007w 14 calls -CT2 : 0.067u 0.000s 0.010w 14 calls -cctriples : 0.700u 0.017s 0.132w 1 calls -ET_RHF : 0.117u 0.000s 0.018w 1 calls - --------------------------------------------------------------------------------------- -Total PK formation time : 0.400u 0.017s 0.113w 1 calls -HF: Form core H : 0.050u 0.000s 0.006w 1 calls -HF: Form S/X : 0.000u 0.000s 0.000w 1 calls -HF: Guess : 1.233u 0.017s 0.191w 1 calls -| SAD Guess : 1.183u 0.017s 0.181w 1 calls -HF: Form G : 0.300u 0.000s 0.048w 14 calls -| JK: D : 0.000u 0.000s 0.000w 14 calls -| JK: USO2AO : 0.000u 0.000s 0.001w 14 calls -| JK: JK : 0.283u 0.000s 0.046w 14 calls -| | PK computes JK : 0.283u 0.000s 0.046w 14 calls -| JK: AO2USO : 0.017u 0.000s 0.001w 14 calls -HF: Form F : 0.000u 0.000s 0.000w 14 calls -HF: Form D : 0.000u 0.000s 0.000w 14 calls -HF: DIIS : 0.183u 0.000s 0.031w 13 calls -| DIISManager::add_entry : 0.117u 0.000s 0.025w 13 calls -| DIISManager::extrapolate : 0.000u 0.000s 0.001w 13 calls -| | bMatrix setup : 0.000u 0.000s 0.000w 13 calls -| | bMatrix pseudoinverse : 0.000u 0.000s 0.000w 13 calls -| | New vector : 0.000u 0.000s 0.000w 13 calls -HF: Form C : 0.000u 0.000s 0.002w 13 calls -ccenergy : 9.650u 0.233s 1.899w 1 calls -| F build : 0.033u 0.000s 0.012w 14 calls -| Wmbej build : 0.150u 0.000s 0.021w 14 calls -| | C->Wmbej : 0.000u 0.000s 0.001w 14 calls -| | F->Wmbej : 0.033u 0.000s 0.012w 14 calls -| | E->Wmbej : 0.050u 0.000s 0.003w 14 calls -| | X->Wmbej : 0.050u 0.000s 0.004w 14 calls -| Z : 0.017u 0.000s 0.002w 14 calls -| T2 Build : 0.483u 0.083s 0.088w 14 calls -| | BT2 : 0.300u 0.067s 0.060w 14 calls -| | | ABCD:new : 0.300u 0.067s 0.060w 14 calls -| | | | ABCD:S : 0.033u 0.000s 0.010w 14 calls -| | | | ABCD:A : 0.017u 0.017s 0.009w 14 calls -| | | | ABCD:axpy : 0.233u 0.050s 0.038w 14 calls -| | FT2 : 0.033u 0.017s 0.004w 14 calls -| | WmbejT2 : 0.033u 0.000s 0.007w 14 calls -| | CT2 : 0.067u 0.000s 0.010w 14 calls -cctriples : 0.700u 0.017s 0.132w 1 calls -| ET_RHF : 0.117u 0.000s 0.018w 1 calls - -************************************************************************************** diff --git a/tests/ref_data/reap_test/Disps/3/ijk.dat b/tests/ref_data/reap_test/Disps/3/ijk.dat deleted file mode 100644 index 502f5c85..00000000 --- a/tests/ref_data/reap_test/Disps/3/ijk.dat +++ /dev/null @@ -1,85 +0,0 @@ -Total number of IJK combinations =: 20 -Num. of IJK with (Gi,Gj,Gk)=(0,0,0) =: 4 - thread 0: first_ijk=0, last_ijk=0 - thread 1: first_ijk=1, last_ijk=1 - thread 2: first_ijk=2, last_ijk=2 - thread 3: first_ijk=3, last_ijk=3 -Num. of IJK with (Gi,Gj,Gk)=(0,0,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,0,2) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,0,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,1,0) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,1,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,1,2) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,1,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,2,0) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,2,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,2,2) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,2,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,3,0) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,3,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,3,2) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,3,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,0,0) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,0,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,0,2) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,0,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,1,0) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,1,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,1,2) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,1,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,2,0) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,2,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,2,2) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,2,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,3,0) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,3,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,3,2) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,3,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(2,0,0) =: 3 - thread 0: first_ijk=0, last_ijk=0 - thread 1: first_ijk=1, last_ijk=1 - thread 2: first_ijk=2, last_ijk=2 -Num. of IJK with (Gi,Gj,Gk)=(2,0,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(2,0,2) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(2,0,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(2,1,0) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(2,1,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(2,1,2) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(2,1,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(2,2,0) =: 2 - thread 0: first_ijk=0, last_ijk=0 - thread 1: first_ijk=1, last_ijk=1 -Num. of IJK with (Gi,Gj,Gk)=(2,2,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(2,2,2) =: 1 - thread 0: first_ijk=0, last_ijk=0 -Num. of IJK with (Gi,Gj,Gk)=(2,2,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(2,3,0) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(2,3,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(2,3,2) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(2,3,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(3,0,0) =: 3 - thread 0: first_ijk=0, last_ijk=0 - thread 1: first_ijk=1, last_ijk=1 - thread 2: first_ijk=2, last_ijk=2 -Num. of IJK with (Gi,Gj,Gk)=(3,0,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(3,0,2) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(3,0,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(3,1,0) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(3,1,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(3,1,2) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(3,1,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(3,2,0) =: 2 - thread 0: first_ijk=0, last_ijk=0 - thread 1: first_ijk=1, last_ijk=1 -Num. of IJK with (Gi,Gj,Gk)=(3,2,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(3,2,2) =: 1 - thread 0: first_ijk=0, last_ijk=0 -Num. of IJK with (Gi,Gj,Gk)=(3,2,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(3,3,0) =: 2 - thread 0: first_ijk=0, last_ijk=0 - thread 1: first_ijk=1, last_ijk=1 -Num. of IJK with (Gi,Gj,Gk)=(3,3,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(3,3,2) =: 1 - thread 0: first_ijk=0, last_ijk=0 -Num. of IJK with (Gi,Gj,Gk)=(3,3,3) =: 1 - thread 0: first_ijk=0, last_ijk=0 diff --git a/tests/ref_data/reap_test/Disps/3/input.dat b/tests/ref_data/reap_test/Disps/3/input.dat deleted file mode 100644 index 176181a1..00000000 --- a/tests/ref_data/reap_test/Disps/3/input.dat +++ /dev/null @@ -1,24 +0,0 @@ -# o-Benzyne preliminary computations - -memory 14 gb - -molecule { - 0 1 - units bohr - H -0.0000000000 -1.4194589775 0.9984134852 - O 0.0000000000 0.0000000000 -0.1304833504 - H 0.0000000000 1.4194589775 0.9984134852 -} - -set { - basis cc-pvtz - reference rhf - e_convergence 10 - d_convergence 10 - r_convergence 8 - maxiter 300 - freeze_core True -} - -e, wfn = energy('ccsd(t)', return_wfn = True) -psi4.print_out('Giraffe The Energy is %.12f \n'%(e)) diff --git a/tests/ref_data/reap_test/Disps/3/output.dat b/tests/ref_data/reap_test/Disps/3/output.dat deleted file mode 100644 index 30a33f7a..00000000 --- a/tests/ref_data/reap_test/Disps/3/output.dat +++ /dev/null @@ -1,533 +0,0 @@ - - ----------------------------------------------------------------------- - Psi4: An Open-Source Ab Initio Electronic Structure Package - Psi4 1.4a2.dev629 - - Git: Rev {master} 2938fc2 dirty - - - D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, - M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, - A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, - R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, - J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, - B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, - K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, - F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, - J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 - - Additional Code Authors - E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, - J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, - P. Verma, and M. H. Lechner - - Previous Authors, Complete List of Code Contributors, - and Citations for Specific Modules - https://github.com/psi4/psi4/blob/master/codemeta.json - https://github.com/psi4/psi4/graphs/contributors - http://psicode.org/psi4manual/master/introduction.html#citing-psifour - - ----------------------------------------------------------------------- - - - Psi4 started on: Monday, 24 October 2022 02:59PM - - Process ID: 7165 - Host: n079 - PSIDATADIR: /opt/psi/4/master/share/psi4 - Memory: 500.0 MiB - Threads: 4 - - ==> Input File <== - --------------------------------------------------------------------------- -# o-Benzyne preliminary computations - -memory 14 gb - -molecule { - 0 1 - units bohr - H -0.0000000000 -1.4194589775 0.9984134852 - O 0.0000000000 0.0000000000 -0.1304833504 - H 0.0000000000 1.4194589775 0.9984134852 -} - -set { - basis cc-pvtz - reference rhf - e_convergence 10 - d_convergence 10 - r_convergence 8 - maxiter 300 - freeze_core True -} - -e, wfn = energy('ccsd(t)', return_wfn = True) -psi4.print_out('Giraffe The Energy is %.12f \n'%(e)) --------------------------------------------------------------------------- - - Memory set to 13.039 GiB by Python driver. - -Scratch directory: /tmp/795504.3.gen6.q/ - -*** tstart() called on n079 -*** at Mon Oct 24 14:59:09 2022 - - => Loading Basis Set <= - - Name: CC-PVTZ - Role: ORBITAL - Keyword: BASIS - atoms 1, 3 entry H line 23 file /opt/psi/4/master/share/psi4/basis/cc-pvtz.gbs - atoms 2 entry O line 262 file /opt/psi/4/master/share/psi4/basis/cc-pvtz.gbs - - - --------------------------------------------------------- - SCF - by Justin Turney, Rob Parrish, Andy Simmonett - and Daniel G. A. Smith - RHF Reference - 4 Threads, 13351 MiB Core - --------------------------------------------------------- - - ==> Geometry <== - - Molecular point group: c2v - Full point group: C2v - - Geometry (in Bohr), charge = 0, multiplicity = 1: - - Center X Y Z Mass - ------------ ----------------- ----------------- ----------------- ----------------- - H 0.000000000000 -1.419458977500 1.002556489289 1.007825032230 - O 0.000000000000 0.000000000000 -0.126340346311 15.994914619570 - H -0.000000000000 1.419458977500 1.002556489289 1.007825032230 - - Running in c2v symmetry. - - Rotational constants: A = 26.38858 B = 14.82291 C = 9.49142 [cm^-1] - Rotational constants: A = 791109.66248 B = 444379.59135 C = 284545.56560 [MHz] - Nuclear repulsion = 9.174308732822899 - - Charge = 0 - Multiplicity = 1 - Electrons = 10 - Nalpha = 5 - Nbeta = 5 - - ==> Algorithm <== - - SCF Algorithm Type is PK. - DIIS enabled. - MOM disabled. - Fractional occupation disabled. - Guess Type is SAD. - Energy threshold = 1.00e-10 - Density threshold = 1.00e-10 - Integral threshold = 0.00e+00 - - ==> Primary Basis <== - - Basis Set: CC-PVTZ - Blend: CC-PVTZ - Number of shells: 22 - Number of basis function: 58 - Number of Cartesian functions: 65 - Spherical Harmonics?: true - Max angular momentum: 3 - - ==> Integral Setup <== - - Using in-core PK algorithm. - Calculation information: - Number of atoms: 3 - Number of AO shells: 22 - Number of primitives: 42 - Number of atomic orbitals: 65 - Number of basis functions: 58 - - Integral cutoff 1.00e-12 - Number of threads: 4 - - Performing in-core PK - Using 2929232 doubles for integral storage. - We computed 43467 shell quartets total. - Whereas there are 32131 unique shell quartets. - 35.28 percent of shell quartets recomputed by reordering. - - ==> DiskJK: Disk-Based J/K Matrices <== - - J tasked: Yes - K tasked: Yes - wK tasked: No - Memory [MiB]: 10013 - Schwarz Cutoff: 1E-12 - - OpenMP threads: 4 - - Minimum eigenvalue in the overlap matrix is 2.2568111004E-03. - Reciprocal condition number of the overlap matrix is 5.1750156802E-04. - Using symmetric orthogonalization. - - ==> Pre-Iterations <== - - SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). - - ------------------------- - Irrep Nso Nmo - ------------------------- - A1 23 23 - A2 7 7 - B1 11 11 - B2 17 17 - ------------------------- - Total 58 58 - ------------------------- - - ==> Iterations <== - - Total Energy Delta E RMS |[F,P]| - - @RHF iter SAD: -75.50011668392499 -7.55001e+01 0.00000e+00 - @RHF iter 1: -75.97820559780934 -4.78089e-01 1.43659e-02 DIIS - @RHF iter 2: -76.03081511829627 -5.26095e-02 9.30077e-03 DIIS - @RHF iter 3: -76.05644523539502 -2.56301e-02 6.94470e-04 DIIS - @RHF iter 4: -76.05683495967287 -3.89724e-04 1.70153e-04 DIIS - @RHF iter 5: -76.05685976803707 -2.48084e-05 3.52749e-05 DIIS - @RHF iter 6: -76.05686132999074 -1.56195e-06 6.78476e-06 DIIS - @RHF iter 7: -76.05686138864505 -5.86543e-08 1.06349e-06 DIIS - @RHF iter 8: -76.05686138981065 -1.16560e-09 1.59682e-07 DIIS - @RHF iter 9: -76.05686138983751 -2.68585e-11 4.45202e-08 DIIS - @RHF iter 10: -76.05686138983981 -2.30216e-12 5.97423e-09 DIIS - @RHF iter 11: -76.05686138983971 9.94760e-14 8.40616e-10 DIIS - @RHF iter 12: -76.05686138983990 -1.84741e-13 1.36410e-10 DIIS - @RHF iter 13: -76.05686138983985 4.26326e-14 1.61793e-11 DIIS - Energy and wave function converged. - - - ==> Post-Iterations <== - - Orbital Energies [Eh] - --------------------- - - Doubly Occupied: - - 1A1 -20.555920 2A1 -1.345521 1B2 -0.705530 - 3A1 -0.580239 1B1 -0.504773 - - Virtual: - - 4A1 0.141718 2B2 0.204137 3B2 0.540676 - 5A1 0.606214 6A1 0.667657 2B1 0.787102 - 7A1 0.793007 4B2 0.806092 1A2 0.863818 - 3B1 0.948668 8A1 1.135334 5B2 1.200023 - 6B2 1.521123 9A1 1.565768 4B1 2.042759 - 7B2 2.054932 2A2 2.061781 10A1 2.173117 - 11A1 2.232887 12A1 2.581890 8B2 2.966130 - 5B1 3.341457 13A1 3.482311 3A2 3.592684 - 9B2 3.662088 6B1 3.796417 10B2 3.876292 - 14A1 3.888364 4A2 3.965039 7B1 4.015510 - 11B2 4.070848 15A1 4.191400 5A2 4.302812 - 16A1 4.368038 12B2 4.602412 8B1 4.681015 - 13B2 4.862136 17A1 5.159516 18A1 5.249579 - 14B2 5.521799 9B1 6.053147 19A1 6.580467 - 10B1 6.910621 6A2 6.936078 11B1 7.005840 - 20A1 7.017408 15B2 7.023448 21A1 7.182202 - 7A2 7.235788 22A1 7.445764 16B2 7.794705 - 17B2 8.289369 23A1 12.828751 - - Final Occupation by Irrep: - A1 A2 B1 B2 - DOCC [ 3, 0, 1, 1 ] - - @RHF Final Energy: -76.05686138983985 - - => Energetics <= - - Nuclear Repulsion Energy = 9.1743087328228992 - One-Electron Energy = -123.0783737853796538 - Two-Electron Energy = 37.8472036627169004 - Total Energy = -76.0568613898398667 - -Computation Completed - - -Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] - -Properties computed using the SCF density matrix - - Nuclear Dipole Moment: [e a0] - X: 0.0000 Y: 0.0000 Z: 0.9944 - - Electronic Dipole Moment: [e a0] - X: 0.0000 Y: 0.0000 Z: -0.1875 - - Dipole Moment: [e a0] - X: 0.0000 Y: 0.0000 Z: 0.8069 Total: 0.8069 - - Dipole Moment: [D] - X: 0.0000 Y: 0.0000 Z: 2.0508 Total: 2.0508 - - -*** tstop() called on n079 at Mon Oct 24 14:59:10 2022 -Module time: - user time = 1.68 seconds = 0.03 minutes - system time = 0.02 seconds = 0.00 minutes - total time = 1 seconds = 0.02 minutes -Total time: - user time = 1.68 seconds = 0.03 minutes - system time = 0.02 seconds = 0.00 minutes - total time = 1 seconds = 0.02 minutes - MINTS: Wrapper to libmints. - by Justin Turney - - Calculation information: - Number of threads: 4 - Number of atoms: 3 - Number of AO shells: 22 - Number of SO shells: 16 - Number of primitives: 42 - Number of atomic orbitals: 65 - Number of basis functions: 58 - - Number of irreps: 4 - Integral cutoff 0.00e+00 - Number of functions per irrep: [ 23 7 11 17 ] - - OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals - stored in file 35. - - Computing two-electron integrals...done - Computed 356228 non-zero two-electron integrals. - Stored in file 33. - - -*** tstart() called on n079 -*** at Mon Oct 24 14:59:10 2022 - - - Wfn Parameters: - -------------------- - Wavefunction = CCSD_T - Number of irreps = 4 - Number of MOs = 58 - Number of active MOs = 57 - AO-Basis = NONE - Semicanonical = false - Reference = RHF - Print Level = 1 - - IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR - ----- ----- ------ ------ ------ ------ ------ - A1 23 1 2 0 20 0 - A2 7 0 0 0 7 0 - B1 11 0 1 0 10 0 - B2 17 0 1 0 16 0 - Transforming integrals... - IWL integrals will be deleted. - (OO|OO)... - Presorting SO-basis two-electron integrals. - Sorting File: SO Ints (nn|nn) nbuckets = 1 - Transforming the one-electron integrals and constructing Fock matrices - Starting first half-transformation. - Sorting half-transformed integrals. - First half integral transformation complete. - Starting second half-transformation. - Two-electron integral transformation complete. - (OO|OV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (OO|VV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (OV|OO)... - Starting first half-transformation. - Sorting half-transformed integrals. - First half integral transformation complete. - Starting second half-transformation. - Two-electron integral transformation complete. - (OV|OV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (OV|VV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (VV|OO)... - Starting first half-transformation. - Sorting half-transformed integrals. - First half integral transformation complete. - Starting second half-transformation. - Two-electron integral transformation complete. - (VV|OV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (VV|VV)... - Starting second half-transformation. - Two-electron integral transformation complete. - Frozen core energy = -61.31096034826962 - - Size of irrep 0 of integrals: 0.648 (MW) / 5.184 (MB) - Size of irrep 1 of integrals: 0.360 (MW) / 2.880 (MB) - Size of irrep 2 of integrals: 0.389 (MW) / 3.115 (MB) - Size of irrep 3 of integrals: 0.608 (MW) / 4.867 (MB) - Total: 2.006 (MW) / 16.046 (MB) - - Size of irrep 0 of integrals: 0.053 (MW) / 0.425 (MB) - Size of irrep 1 of integrals: 0.024 (MW) / 0.192 (MB) - Size of irrep 2 of integrals: 0.029 (MW) / 0.235 (MB) - Size of irrep 3 of integrals: 0.046 (MW) / 0.368 (MB) - Total: 0.152 (MW) / 1.220 (MB) - - Size of irrep 0 of tijab amplitudes: 0.005 (MW) / 0.039 (MB) - Size of irrep 1 of tijab amplitudes: 0.001 (MW) / 0.010 (MB) - Size of irrep 2 of tijab amplitudes: 0.002 (MW) / 0.020 (MB) - Size of irrep 3 of tijab amplitudes: 0.003 (MW) / 0.025 (MB) - Total: 0.012 (MW) / 0.093 (MB) - - Nuclear Rep. energy = 9.17430873282290 - SCF energy = -76.05686138983985 - One-electron energy = -41.56829393554835 - Two-electron energy = 17.64808416115516 - Reference energy = -76.05686138983991 - -*** tstop() called on n079 at Mon Oct 24 14:59:11 2022 -Module time: - user time = 0.43 seconds = 0.01 minutes - system time = 0.06 seconds = 0.00 minutes - total time = 1 seconds = 0.02 minutes -Total time: - user time = 2.55 seconds = 0.04 minutes - system time = 0.08 seconds = 0.00 minutes - total time = 2 seconds = 0.03 minutes - ************************** - * * - * CCENERGY * - * * - ************************** - - Nuclear Rep. energy (wfn) = 9.174308732822899 - SCF energy (wfn) = -76.056861389839852 - Reference energy (file100) = -76.056861389839909 - - Input parameters: - ----------------- - Wave function = CCSD_T - Reference wfn = RHF - Brueckner = No - Memory (Mbytes) = 14000.0 - Maxiter = 300 - R_Convergence = 1.0e-08 - E_Convergence = 1.0e-10 - Restart = Yes - DIIS = Yes - AO Basis = NONE - ABCD = NEW - Cache Level = 2 - Cache Type = LOW - Print Level = 1 - Num. of threads = 4 - # Amps to Print = 10 - Print MP2 Amps? = No - Analyze T2 Amps = No - Print Pair Ener = No - Local CC = No - SCS-MP2 = False - SCSN-MP2 = False - SCS-CCSD = False - -MP2 correlation energy -0.2617898223280312 - Solving CC Amplitude Equations - ------------------------------ - Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag - ---- --------------------- --------- ---------- ---------- ---------- -------- - 0 -0.261789822328031 0.000e+00 0.000000 0.000000 0.000000 0.116310 - 1 -0.262085910808258 2.916e-02 0.005722 0.009316 0.009316 0.119963 - 2 -0.266938885776382 1.006e-02 0.005919 0.009471 0.009471 0.124657 - 3 -0.267652709224971 3.235e-03 0.006510 0.010613 0.010613 0.126317 - 4 -0.267644661177525 6.571e-04 0.006548 0.010704 0.010704 0.126527 - 5 -0.267666680933383 2.072e-04 0.006569 0.010795 0.010795 0.126576 - 6 -0.267667232116781 6.152e-05 0.006574 0.010831 0.010831 0.126572 - 7 -0.267667323420821 1.976e-05 0.006577 0.010847 0.010847 0.126571 - 8 -0.267667014525038 5.105e-06 0.006578 0.010851 0.010851 0.126570 - 9 -0.267666925280958 1.047e-06 0.006578 0.010852 0.010852 0.126570 - 10 -0.267666938019782 2.345e-07 0.006578 0.010852 0.010852 0.126570 - 11 -0.267666936713322 4.542e-08 0.006578 0.010852 0.010852 0.126570 - 12 -0.267666938331621 1.005e-08 0.006578 0.010852 0.010852 0.126570 - 13 -0.267666938372274 2.406e-09 0.006578 0.010852 0.010852 0.126570 - 14 -0.267666938381818 6.001e-10 0.006578 0.010852 0.010852 0.126570 - - Iterations converged. - - - Largest TIA Amplitudes: - 2 27 -0.0075527658 - 1 0 0.0058682435 - 3 41 -0.0058290820 - 2 28 -0.0049646817 - 1 3 -0.0045854879 - 1 5 -0.0041957341 - 0 2 -0.0040409964 - 3 46 -0.0038587635 - 1 2 0.0038369286 - 1 11 -0.0038000184 - - Largest TIjAb Amplitudes: - 2 2 27 27 -0.0476615027 - 1 1 2 2 -0.0295026586 - 3 3 38 38 -0.0272037547 - 1 2 2 27 0.0258888794 - 2 1 27 2 0.0258888794 - 3 3 1 1 -0.0251814910 - 3 3 39 39 -0.0226699038 - 2 3 27 39 0.0222739674 - 3 2 39 27 0.0222739674 - 1 1 38 38 -0.0222101031 - - SCF energy (wfn) = -76.056861389839852 - Reference energy (file100) = -76.056861389839909 - - Opposite-spin MP2 correlation energy = -0.198205892255597 - Same-spin MP2 correlation energy = -0.063583930072434 - Singles MP2 correlation energy = -0.000000000000000 - MP2 correlation energy = -0.261789822328031 - * MP2 total energy = -76.318651212167936 - - Opposite-spin CCSD correlation energy = -0.210981992025619 - Same-spin CCSD correlation energy = -0.056684946356199 - Singles CCSD correlation energy = 0.000000000000000 - CCSD correlation energy = -0.267666938381818 - * CCSD total energy = -76.324528328221731 - - ************************** - * * - * CCTRIPLES * - * * - ************************** - - - Wave function = CCSD_T - Reference wfn = RHF - - Nuclear Rep. energy (wfn) = 9.174308732822899 - SCF energy (wfn) = -76.056861389839852 - Reference energy (file100) = -76.056861389839909 - CCSD energy (file100) = -0.267666938381818 - Total CCSD energy (file100) = -76.324528328221731 - - Number of ijk index combinations: 20 - Memory available in words : 1750000000 - ~Words needed per explicit thread: 32000 - Number of threads for explicit ijk threading: 4 - - MKL num_threads set to 1 for explicit threading. - - (T) energy = -0.007680073229709 - * CCSD(T) total energy = -76.332208401451439 - -Giraffe The Energy is -76.332208401451 - - Psi4 stopped on: Monday, 24 October 2022 02:59PM - Psi4 wall time for execution: 0:00:03.57 - -*** Psi4 exiting successfully. Buy a developer a beer! diff --git a/tests/ref_data/reap_test/Disps/3/timer.dat b/tests/ref_data/reap_test/Disps/3/timer.dat deleted file mode 100644 index 1c17e155..00000000 --- a/tests/ref_data/reap_test/Disps/3/timer.dat +++ /dev/null @@ -1,92 +0,0 @@ - -Host: n079 - -Timers On : Mon Oct 24 14:59:07 2022 -Timers Off: Mon Oct 24 14:59:13 2022 - -Wall Time: 5.26 seconds - - Time (seconds) -Module User System Wall Calls -Total PK formation time : 0.400u 0.017s 0.351w 1 calls -HF: Form core H : 0.033u 0.000s 0.007w 1 calls -HF: Form S/X : 0.000u 0.000s 0.000w 1 calls -HF: Guess : 1.233u 0.017s 0.191w 1 calls -SAD Guess : 1.167u 0.017s 0.181w 1 calls -HF: Form G : 0.367u 0.000s 0.048w 14 calls -JK: D : 0.000u 0.000s 0.000w 14 calls -JK: USO2AO : 0.017u 0.000s 0.001w 14 calls -JK: JK : 0.333u 0.000s 0.046w 14 calls -PK computes JK : 0.333u 0.000s 0.046w 14 calls -JK: AO2USO : 0.017u 0.000s 0.001w 14 calls -HF: Form F : 0.000u 0.000s 0.000w 14 calls -HF: Form D : 0.000u 0.000s 0.000w 14 calls -HF: DIIS : 0.150u 0.000s 0.030w 13 calls -DIISManager::add_entry : 0.117u 0.000s 0.024w 13 calls -DIISManager::extrapolate : 0.000u 0.000s 0.001w 13 calls -bMatrix setup : 0.000u 0.000s 0.000w 13 calls -bMatrix pseudoinverse : 0.000u 0.000s 0.000w 13 calls -New vector : 0.000u 0.000s 0.000w 13 calls -HF: Form C : 0.000u 0.000s 0.002w 13 calls -ccenergy : 9.583u 0.317s 1.899w 1 calls -F build : 0.050u 0.017s 0.012w 14 calls -Wmbej build : 0.133u 0.017s 0.021w 14 calls -C->Wmbej : 0.000u 0.000s 0.001w 14 calls -F->Wmbej : 0.083u 0.017s 0.012w 14 calls -E->Wmbej : 0.017u 0.000s 0.003w 14 calls -X->Wmbej : 0.033u 0.000s 0.004w 14 calls -Z : 0.000u 0.000s 0.002w 14 calls -T2 Build : 0.500u 0.117s 0.087w 14 calls -BT2 : 0.300u 0.067s 0.058w 14 calls -ABCD:new : 0.283u 0.067s 0.058w 14 calls -ABCD:S : 0.000u 0.017s 0.010w 14 calls -ABCD:A : 0.100u 0.017s 0.009w 14 calls -ABCD:axpy : 0.167u 0.033s 0.037w 14 calls -FT2 : 0.000u 0.000s 0.004w 14 calls -WmbejT2 : 0.017u 0.000s 0.007w 14 calls -CT2 : 0.083u 0.050s 0.010w 14 calls -cctriples : 0.767u 0.017s 0.152w 1 calls -ET_RHF : 0.117u 0.017s 0.020w 1 calls - --------------------------------------------------------------------------------------- -Total PK formation time : 0.400u 0.017s 0.351w 1 calls -HF: Form core H : 0.033u 0.000s 0.007w 1 calls -HF: Form S/X : 0.000u 0.000s 0.000w 1 calls -HF: Guess : 1.233u 0.017s 0.191w 1 calls -| SAD Guess : 1.167u 0.017s 0.181w 1 calls -HF: Form G : 0.367u 0.000s 0.048w 14 calls -| JK: D : 0.000u 0.000s 0.000w 14 calls -| JK: USO2AO : 0.017u 0.000s 0.001w 14 calls -| JK: JK : 0.333u 0.000s 0.046w 14 calls -| | PK computes JK : 0.333u 0.000s 0.046w 14 calls -| JK: AO2USO : 0.017u 0.000s 0.001w 14 calls -HF: Form F : 0.000u 0.000s 0.000w 14 calls -HF: Form D : 0.000u 0.000s 0.000w 14 calls -HF: DIIS : 0.150u 0.000s 0.030w 13 calls -| DIISManager::add_entry : 0.117u 0.000s 0.024w 13 calls -| DIISManager::extrapolate : 0.000u 0.000s 0.001w 13 calls -| | bMatrix setup : 0.000u 0.000s 0.000w 13 calls -| | bMatrix pseudoinverse : 0.000u 0.000s 0.000w 13 calls -| | New vector : 0.000u 0.000s 0.000w 13 calls -HF: Form C : 0.000u 0.000s 0.002w 13 calls -ccenergy : 9.583u 0.317s 1.899w 1 calls -| F build : 0.050u 0.017s 0.012w 14 calls -| Wmbej build : 0.133u 0.017s 0.021w 14 calls -| | C->Wmbej : 0.000u 0.000s 0.001w 14 calls -| | F->Wmbej : 0.083u 0.017s 0.012w 14 calls -| | E->Wmbej : 0.017u 0.000s 0.003w 14 calls -| | X->Wmbej : 0.033u 0.000s 0.004w 14 calls -| Z : 0.000u 0.000s 0.002w 14 calls -| T2 Build : 0.500u 0.117s 0.087w 14 calls -| | BT2 : 0.300u 0.067s 0.058w 14 calls -| | | ABCD:new : 0.283u 0.067s 0.058w 14 calls -| | | | ABCD:S : 0.000u 0.017s 0.010w 14 calls -| | | | ABCD:A : 0.100u 0.017s 0.009w 14 calls -| | | | ABCD:axpy : 0.167u 0.033s 0.037w 14 calls -| | FT2 : 0.000u 0.000s 0.004w 14 calls -| | WmbejT2 : 0.017u 0.000s 0.007w 14 calls -| | CT2 : 0.083u 0.050s 0.010w 14 calls -cctriples : 0.767u 0.017s 0.152w 1 calls -| ET_RHF : 0.117u 0.017s 0.020w 1 calls - -************************************************************************************** diff --git a/tests/ref_data/reap_test/Disps/4/ijk.dat b/tests/ref_data/reap_test/Disps/4/ijk.dat deleted file mode 100644 index 502f5c85..00000000 --- a/tests/ref_data/reap_test/Disps/4/ijk.dat +++ /dev/null @@ -1,85 +0,0 @@ -Total number of IJK combinations =: 20 -Num. of IJK with (Gi,Gj,Gk)=(0,0,0) =: 4 - thread 0: first_ijk=0, last_ijk=0 - thread 1: first_ijk=1, last_ijk=1 - thread 2: first_ijk=2, last_ijk=2 - thread 3: first_ijk=3, last_ijk=3 -Num. of IJK with (Gi,Gj,Gk)=(0,0,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,0,2) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,0,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,1,0) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,1,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,1,2) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,1,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,2,0) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,2,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,2,2) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,2,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,3,0) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,3,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,3,2) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,3,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,0,0) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,0,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,0,2) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,0,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,1,0) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,1,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,1,2) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,1,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,2,0) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,2,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,2,2) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,2,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,3,0) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,3,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,3,2) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,3,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(2,0,0) =: 3 - thread 0: first_ijk=0, last_ijk=0 - thread 1: first_ijk=1, last_ijk=1 - thread 2: first_ijk=2, last_ijk=2 -Num. of IJK with (Gi,Gj,Gk)=(2,0,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(2,0,2) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(2,0,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(2,1,0) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(2,1,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(2,1,2) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(2,1,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(2,2,0) =: 2 - thread 0: first_ijk=0, last_ijk=0 - thread 1: first_ijk=1, last_ijk=1 -Num. of IJK with (Gi,Gj,Gk)=(2,2,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(2,2,2) =: 1 - thread 0: first_ijk=0, last_ijk=0 -Num. of IJK with (Gi,Gj,Gk)=(2,2,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(2,3,0) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(2,3,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(2,3,2) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(2,3,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(3,0,0) =: 3 - thread 0: first_ijk=0, last_ijk=0 - thread 1: first_ijk=1, last_ijk=1 - thread 2: first_ijk=2, last_ijk=2 -Num. of IJK with (Gi,Gj,Gk)=(3,0,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(3,0,2) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(3,0,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(3,1,0) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(3,1,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(3,1,2) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(3,1,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(3,2,0) =: 2 - thread 0: first_ijk=0, last_ijk=0 - thread 1: first_ijk=1, last_ijk=1 -Num. of IJK with (Gi,Gj,Gk)=(3,2,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(3,2,2) =: 1 - thread 0: first_ijk=0, last_ijk=0 -Num. of IJK with (Gi,Gj,Gk)=(3,2,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(3,3,0) =: 2 - thread 0: first_ijk=0, last_ijk=0 - thread 1: first_ijk=1, last_ijk=1 -Num. of IJK with (Gi,Gj,Gk)=(3,3,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(3,3,2) =: 1 - thread 0: first_ijk=0, last_ijk=0 -Num. of IJK with (Gi,Gj,Gk)=(3,3,3) =: 1 - thread 0: first_ijk=0, last_ijk=0 diff --git a/tests/ref_data/reap_test/Disps/4/input.dat b/tests/ref_data/reap_test/Disps/4/input.dat deleted file mode 100644 index 41dc8e60..00000000 --- a/tests/ref_data/reap_test/Disps/4/input.dat +++ /dev/null @@ -1,24 +0,0 @@ -# o-Benzyne preliminary computations - -memory 14 gb - -molecule { - 0 1 - units bohr - H -0.0000000000 -1.4190195595 0.9944761964 - O 0.0000000000 -0.0000000000 -0.1226087728 - H 0.0000000000 1.4190195595 0.9944761964 -} - -set { - basis cc-pvtz - reference rhf - e_convergence 10 - d_convergence 10 - r_convergence 8 - maxiter 300 - freeze_core True -} - -e, wfn = energy('ccsd(t)', return_wfn = True) -psi4.print_out('Giraffe The Energy is %.12f \n'%(e)) diff --git a/tests/ref_data/reap_test/Disps/4/output.dat b/tests/ref_data/reap_test/Disps/4/output.dat deleted file mode 100644 index 9fb82c4d..00000000 --- a/tests/ref_data/reap_test/Disps/4/output.dat +++ /dev/null @@ -1,533 +0,0 @@ - - ----------------------------------------------------------------------- - Psi4: An Open-Source Ab Initio Electronic Structure Package - Psi4 1.4a2.dev629 - - Git: Rev {master} 2938fc2 dirty - - - D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, - M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, - A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, - R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, - J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, - B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, - K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, - F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, - J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 - - Additional Code Authors - E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, - J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, - P. Verma, and M. H. Lechner - - Previous Authors, Complete List of Code Contributors, - and Citations for Specific Modules - https://github.com/psi4/psi4/blob/master/codemeta.json - https://github.com/psi4/psi4/graphs/contributors - http://psicode.org/psi4manual/master/introduction.html#citing-psifour - - ----------------------------------------------------------------------- - - - Psi4 started on: Monday, 24 October 2022 02:59PM - - Process ID: 18753 - Host: n090 - PSIDATADIR: /opt/psi/4/master/share/psi4 - Memory: 500.0 MiB - Threads: 4 - - ==> Input File <== - --------------------------------------------------------------------------- -# o-Benzyne preliminary computations - -memory 14 gb - -molecule { - 0 1 - units bohr - H -0.0000000000 -1.4190195595 0.9944761964 - O 0.0000000000 -0.0000000000 -0.1226087728 - H 0.0000000000 1.4190195595 0.9944761964 -} - -set { - basis cc-pvtz - reference rhf - e_convergence 10 - d_convergence 10 - r_convergence 8 - maxiter 300 - freeze_core True -} - -e, wfn = energy('ccsd(t)', return_wfn = True) -psi4.print_out('Giraffe The Energy is %.12f \n'%(e)) --------------------------------------------------------------------------- - - Memory set to 13.039 GiB by Python driver. - -Scratch directory: /tmp/795504.4.gen6.q/ - -*** tstart() called on n090 -*** at Mon Oct 24 14:59:10 2022 - - => Loading Basis Set <= - - Name: CC-PVTZ - Role: ORBITAL - Keyword: BASIS - atoms 1, 3 entry H line 23 file /opt/psi/4/master/share/psi4/basis/cc-pvtz.gbs - atoms 2 entry O line 262 file /opt/psi/4/master/share/psi4/basis/cc-pvtz.gbs - - - --------------------------------------------------------- - SCF - by Justin Turney, Rob Parrish, Andy Simmonett - and Daniel G. A. Smith - RHF Reference - 4 Threads, 13351 MiB Core - --------------------------------------------------------- - - ==> Geometry <== - - Molecular point group: c2v - Full point group: C2v - - Geometry (in Bohr), charge = 0, multiplicity = 1: - - Center X Y Z Mass - ------------ ----------------- ----------------- ----------------- ----------------- - H 0.000000000000 -1.419019559500 0.992066546420 1.007825032230 - O 0.000000000000 0.000000000000 -0.125018422780 15.994914619570 - H -0.000000000000 1.419019559500 0.992066546420 1.007825032230 - - Running in c2v symmetry. - - Rotational constants: A = 26.94958 B = 14.83209 C = 9.56684 [cm^-1] - Rotational constants: A = 807928.23113 B = 444654.84989 C = 286806.68913 [MHz] - Nuclear repulsion = 9.211904697718058 - - Charge = 0 - Multiplicity = 1 - Electrons = 10 - Nalpha = 5 - Nbeta = 5 - - ==> Algorithm <== - - SCF Algorithm Type is PK. - DIIS enabled. - MOM disabled. - Fractional occupation disabled. - Guess Type is SAD. - Energy threshold = 1.00e-10 - Density threshold = 1.00e-10 - Integral threshold = 0.00e+00 - - ==> Primary Basis <== - - Basis Set: CC-PVTZ - Blend: CC-PVTZ - Number of shells: 22 - Number of basis function: 58 - Number of Cartesian functions: 65 - Spherical Harmonics?: true - Max angular momentum: 3 - - ==> Integral Setup <== - - Using in-core PK algorithm. - Calculation information: - Number of atoms: 3 - Number of AO shells: 22 - Number of primitives: 42 - Number of atomic orbitals: 65 - Number of basis functions: 58 - - Integral cutoff 1.00e-12 - Number of threads: 4 - - Performing in-core PK - Using 2929232 doubles for integral storage. - We computed 43467 shell quartets total. - Whereas there are 32131 unique shell quartets. - 35.28 percent of shell quartets recomputed by reordering. - - ==> DiskJK: Disk-Based J/K Matrices <== - - J tasked: Yes - K tasked: Yes - wK tasked: No - Memory [MiB]: 10013 - Schwarz Cutoff: 1E-12 - - OpenMP threads: 4 - - Minimum eigenvalue in the overlap matrix is 2.2204366584E-03. - Reciprocal condition number of the overlap matrix is 5.0856287355E-04. - Using symmetric orthogonalization. - - ==> Pre-Iterations <== - - SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). - - ------------------------- - Irrep Nso Nmo - ------------------------- - A1 23 23 - A2 7 7 - B1 11 11 - B2 17 17 - ------------------------- - Total 58 58 - ------------------------- - - ==> Iterations <== - - Total Energy Delta E RMS |[F,P]| - - @RHF iter SAD: -75.50442055234336 -7.55044e+01 0.00000e+00 - @RHF iter 1: -75.97880236247386 -4.74382e-01 1.43753e-02 DIIS - @RHF iter 2: -76.03144011087635 -5.26377e-02 9.25870e-03 DIIS - @RHF iter 3: -76.05678562799910 -2.53455e-02 6.90476e-04 DIIS - @RHF iter 4: -76.05716999083054 -3.84363e-04 1.67690e-04 DIIS - @RHF iter 5: -76.05719395424150 -2.39634e-05 3.47163e-05 DIIS - @RHF iter 6: -76.05719546536210 -1.51112e-06 6.70819e-06 DIIS - @RHF iter 7: -76.05719552304488 -5.76828e-08 1.06615e-06 DIIS - @RHF iter 8: -76.05719552423257 -1.18769e-09 1.60601e-07 DIIS - @RHF iter 9: -76.05719552425998 -2.74127e-11 4.46572e-08 DIIS - @RHF iter 10: -76.05719552426217 -2.18847e-12 5.89148e-09 DIIS - @RHF iter 11: -76.05719552426220 -2.84217e-14 8.25254e-10 DIIS - @RHF iter 12: -76.05719552426221 -1.42109e-14 1.33389e-10 DIIS - @RHF iter 13: -76.05719552426220 1.42109e-14 1.62043e-11 DIIS - Energy and wave function converged. - - - ==> Post-Iterations <== - - Orbital Energies [Eh] - --------------------- - - Doubly Occupied: - - 1A1 -20.554916 2A1 -1.347192 1B2 -0.708841 - 3A1 -0.579878 1B1 -0.504912 - - Virtual: - - 4A1 0.142249 2B2 0.204390 3B2 0.543295 - 5A1 0.606601 6A1 0.667299 2B1 0.787220 - 7A1 0.796468 4B2 0.805832 1A2 0.863446 - 3B1 0.951517 8A1 1.131714 5B2 1.200756 - 6B2 1.526133 9A1 1.570847 4B1 2.041892 - 7B2 2.049488 2A2 2.064601 10A1 2.173517 - 11A1 2.232421 12A1 2.586468 8B2 2.968045 - 5B1 3.346816 13A1 3.487320 3A2 3.590850 - 9B2 3.664449 6B1 3.800635 10B2 3.880591 - 14A1 3.887986 4A2 3.966108 7B1 4.017439 - 11B2 4.074268 15A1 4.195849 5A2 4.311767 - 16A1 4.380293 12B2 4.604237 8B1 4.685346 - 13B2 4.869761 17A1 5.171136 18A1 5.252500 - 14B2 5.526288 9B1 6.059089 19A1 6.589026 - 10B1 6.926918 6A2 6.943815 11B1 7.005165 - 20A1 7.027565 15B2 7.049460 21A1 7.178580 - 7A2 7.243588 22A1 7.452145 16B2 7.802987 - 17B2 8.303478 23A1 12.898977 - - Final Occupation by Irrep: - A1 A2 B1 B2 - DOCC [ 3, 0, 1, 1 ] - - @RHF Final Energy: -76.05719552426220 - - => Energetics <= - - Nuclear Repulsion Energy = 9.2119046977180581 - One-Electron Energy = -123.1467221258976537 - Two-Electron Energy = 37.8776219039174009 - Total Energy = -76.0571955242621982 - -Computation Completed - - -Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] - -Properties computed using the SCF density matrix - - Nuclear Dipole Moment: [e a0] - X: 0.0000 Y: 0.0000 Z: 0.9840 - - Electronic Dipole Moment: [e a0] - X: 0.0000 Y: 0.0000 Z: -0.1819 - - Dipole Moment: [e a0] - X: 0.0000 Y: 0.0000 Z: 0.8020 Total: 0.8020 - - Dipole Moment: [D] - X: 0.0000 Y: 0.0000 Z: 2.0386 Total: 2.0386 - - -*** tstop() called on n090 at Mon Oct 24 14:59:11 2022 -Module time: - user time = 1.73 seconds = 0.03 minutes - system time = 0.02 seconds = 0.00 minutes - total time = 1 seconds = 0.02 minutes -Total time: - user time = 1.73 seconds = 0.03 minutes - system time = 0.02 seconds = 0.00 minutes - total time = 1 seconds = 0.02 minutes - MINTS: Wrapper to libmints. - by Justin Turney - - Calculation information: - Number of threads: 4 - Number of atoms: 3 - Number of AO shells: 22 - Number of SO shells: 16 - Number of primitives: 42 - Number of atomic orbitals: 65 - Number of basis functions: 58 - - Number of irreps: 4 - Integral cutoff 0.00e+00 - Number of functions per irrep: [ 23 7 11 17 ] - - OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals - stored in file 35. - - Computing two-electron integrals...done - Computed 360660 non-zero two-electron integrals. - Stored in file 33. - - -*** tstart() called on n090 -*** at Mon Oct 24 14:59:11 2022 - - - Wfn Parameters: - -------------------- - Wavefunction = CCSD_T - Number of irreps = 4 - Number of MOs = 58 - Number of active MOs = 57 - AO-Basis = NONE - Semicanonical = false - Reference = RHF - Print Level = 1 - - IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR - ----- ----- ------ ------ ------ ------ ------ - A1 23 1 2 0 20 0 - A2 7 0 0 0 7 0 - B1 11 0 1 0 10 0 - B2 17 0 1 0 16 0 - Transforming integrals... - IWL integrals will be deleted. - (OO|OO)... - Presorting SO-basis two-electron integrals. - Sorting File: SO Ints (nn|nn) nbuckets = 1 - Transforming the one-electron integrals and constructing Fock matrices - Starting first half-transformation. - Sorting half-transformed integrals. - First half integral transformation complete. - Starting second half-transformation. - Two-electron integral transformation complete. - (OO|OV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (OO|VV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (OV|OO)... - Starting first half-transformation. - Sorting half-transformed integrals. - First half integral transformation complete. - Starting second half-transformation. - Two-electron integral transformation complete. - (OV|OV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (OV|VV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (VV|OO)... - Starting first half-transformation. - Sorting half-transformed integrals. - First half integral transformation complete. - Starting second half-transformation. - Two-electron integral transformation complete. - (VV|OV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (VV|VV)... - Starting second half-transformation. - Two-electron integral transformation complete. - Frozen core energy = -61.32032010488116 - - Size of irrep 0 of integrals: 0.648 (MW) / 5.184 (MB) - Size of irrep 1 of integrals: 0.360 (MW) / 2.880 (MB) - Size of irrep 2 of integrals: 0.389 (MW) / 3.115 (MB) - Size of irrep 3 of integrals: 0.608 (MW) / 4.867 (MB) - Total: 2.006 (MW) / 16.046 (MB) - - Size of irrep 0 of integrals: 0.053 (MW) / 0.425 (MB) - Size of irrep 1 of integrals: 0.024 (MW) / 0.192 (MB) - Size of irrep 2 of integrals: 0.029 (MW) / 0.235 (MB) - Size of irrep 3 of integrals: 0.046 (MW) / 0.368 (MB) - Total: 0.152 (MW) / 1.220 (MB) - - Size of irrep 0 of tijab amplitudes: 0.005 (MW) / 0.039 (MB) - Size of irrep 1 of tijab amplitudes: 0.001 (MW) / 0.010 (MB) - Size of irrep 2 of tijab amplitudes: 0.002 (MW) / 0.020 (MB) - Size of irrep 3 of tijab amplitudes: 0.003 (MW) / 0.025 (MB) - Total: 0.012 (MW) / 0.093 (MB) - - Nuclear Rep. energy = 9.21190469771806 - SCF energy = -76.05719552426220 - One-electron energy = -41.61591439646610 - Two-electron energy = 17.66713427936697 - Reference energy = -76.05719552426223 - -*** tstop() called on n090 at Mon Oct 24 14:59:11 2022 -Module time: - user time = 0.42 seconds = 0.01 minutes - system time = 0.06 seconds = 0.00 minutes - total time = 0 seconds = 0.00 minutes -Total time: - user time = 2.60 seconds = 0.04 minutes - system time = 0.09 seconds = 0.00 minutes - total time = 1 seconds = 0.02 minutes - ************************** - * * - * CCENERGY * - * * - ************************** - - Nuclear Rep. energy (wfn) = 9.211904697718058 - SCF energy (wfn) = -76.057195524262198 - Reference energy (file100) = -76.057195524262227 - - Input parameters: - ----------------- - Wave function = CCSD_T - Reference wfn = RHF - Brueckner = No - Memory (Mbytes) = 14000.0 - Maxiter = 300 - R_Convergence = 1.0e-08 - E_Convergence = 1.0e-10 - Restart = Yes - DIIS = Yes - AO Basis = NONE - ABCD = NEW - Cache Level = 2 - Cache Type = LOW - Print Level = 1 - Num. of threads = 4 - # Amps to Print = 10 - Print MP2 Amps? = No - Analyze T2 Amps = No - Print Pair Ener = No - Local CC = No - SCS-MP2 = False - SCSN-MP2 = False - SCS-CCSD = False - -MP2 correlation energy -0.2614399975020811 - Solving CC Amplitude Equations - ------------------------------ - Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag - ---- --------------------- --------- ---------- ---------- ---------- -------- - 0 -0.261439997502081 0.000e+00 0.000000 0.000000 0.000000 0.115845 - 1 -0.261830140400047 2.895e-02 0.005670 0.009239 0.009239 0.119494 - 2 -0.266640455008172 9.950e-03 0.005867 0.009396 0.009396 0.124123 - 3 -0.267339420596539 3.183e-03 0.006446 0.010514 0.010514 0.125743 - 4 -0.267331647775493 6.457e-04 0.006483 0.010601 0.010601 0.125947 - 5 -0.267353165009497 2.025e-04 0.006503 0.010688 0.010688 0.125994 - 6 -0.267353728928736 6.005e-05 0.006508 0.010723 0.010723 0.125990 - 7 -0.267353820284085 1.932e-05 0.006511 0.010739 0.010739 0.125989 - 8 -0.267353520251449 4.975e-06 0.006512 0.010743 0.010743 0.125989 - 9 -0.267353433455381 1.020e-06 0.006512 0.010744 0.010744 0.125988 - 10 -0.267353446140572 2.273e-07 0.006512 0.010744 0.010744 0.125988 - 11 -0.267353444872453 4.411e-08 0.006512 0.010744 0.010744 0.125988 - 12 -0.267353446442119 9.734e-09 0.006512 0.010744 0.010744 0.125988 - 13 -0.267353446472728 2.347e-09 0.006512 0.010744 0.010744 0.125988 - 14 -0.267353446480468 5.809e-10 0.006512 0.010744 0.010744 0.125988 - - Iterations converged. - - - Largest TIA Amplitudes: - 2 27 -0.0074205654 - 3 41 -0.0057691778 - 1 0 0.0057456637 - 2 28 -0.0049517146 - 1 3 -0.0045666734 - 1 5 -0.0041276097 - 0 2 -0.0039651867 - 1 2 0.0038830471 - 3 46 -0.0038218078 - 1 11 -0.0037719377 - - Largest TIjAb Amplitudes: - 2 2 27 27 -0.0476024195 - 1 1 2 2 -0.0295948726 - 3 3 38 38 -0.0268066419 - 1 2 2 27 0.0258999743 - 2 1 27 2 0.0258999743 - 3 3 1 1 -0.0251287982 - 3 3 39 39 -0.0227242800 - 2 3 27 39 0.0222606390 - 3 2 39 27 0.0222606390 - 1 1 38 38 -0.0220399339 - - SCF energy (wfn) = -76.057195524262198 - Reference energy (file100) = -76.057195524262227 - - Opposite-spin MP2 correlation energy = -0.197934590356951 - Same-spin MP2 correlation energy = -0.063505407145130 - Singles MP2 correlation energy = -0.000000000000000 - MP2 correlation energy = -0.261439997502081 - * MP2 total energy = -76.318635521764307 - - Opposite-spin CCSD correlation energy = -0.210688679519075 - Same-spin CCSD correlation energy = -0.056664766961393 - Singles CCSD correlation energy = 0.000000000000000 - CCSD correlation energy = -0.267353446480468 - * CCSD total energy = -76.324548970742697 - - ************************** - * * - * CCTRIPLES * - * * - ************************** - - - Wave function = CCSD_T - Reference wfn = RHF - - Nuclear Rep. energy (wfn) = 9.211904697718058 - SCF energy (wfn) = -76.057195524262198 - Reference energy (file100) = -76.057195524262227 - CCSD energy (file100) = -0.267353446480468 - Total CCSD energy (file100) = -76.324548970742697 - - Number of ijk index combinations: 20 - Memory available in words : 1750000000 - ~Words needed per explicit thread: 32000 - Number of threads for explicit ijk threading: 4 - - MKL num_threads set to 1 for explicit threading. - - (T) energy = -0.007640199610620 - * CCSD(T) total energy = -76.332189170353317 - -Giraffe The Energy is -76.332189170353 - - Psi4 stopped on: Monday, 24 October 2022 02:59PM - Psi4 wall time for execution: 0:00:03.58 - -*** Psi4 exiting successfully. Buy a developer a beer! diff --git a/tests/ref_data/reap_test/Disps/4/timer.dat b/tests/ref_data/reap_test/Disps/4/timer.dat deleted file mode 100644 index 49684139..00000000 --- a/tests/ref_data/reap_test/Disps/4/timer.dat +++ /dev/null @@ -1,92 +0,0 @@ - -Host: n090 - -Timers On : Mon Oct 24 14:59:08 2022 -Timers Off: Mon Oct 24 14:59:13 2022 - -Wall Time: 5.47 seconds - - Time (seconds) -Module User System Wall Calls -Total PK formation time : 0.467u 0.017s 0.373w 1 calls -HF: Form core H : 0.050u 0.000s 0.007w 1 calls -HF: Form S/X : 0.000u 0.000s 0.000w 1 calls -HF: Guess : 1.267u 0.017s 0.200w 1 calls -SAD Guess : 1.200u 0.017s 0.190w 1 calls -HF: Form G : 0.333u 0.000s 0.048w 14 calls -JK: D : 0.000u 0.000s 0.000w 14 calls -JK: USO2AO : 0.017u 0.000s 0.001w 14 calls -JK: JK : 0.317u 0.000s 0.046w 14 calls -PK computes JK : 0.317u 0.000s 0.046w 14 calls -JK: AO2USO : 0.000u 0.000s 0.001w 14 calls -HF: Form F : 0.000u 0.000s 0.000w 14 calls -HF: Form D : 0.000u 0.000s 0.000w 14 calls -HF: DIIS : 0.117u 0.000s 0.026w 13 calls -DIISManager::add_entry : 0.100u 0.000s 0.020w 13 calls -DIISManager::extrapolate : 0.000u 0.000s 0.001w 13 calls -bMatrix setup : 0.000u 0.000s 0.000w 13 calls -bMatrix pseudoinverse : 0.000u 0.000s 0.000w 13 calls -New vector : 0.000u 0.000s 0.000w 13 calls -HF: Form C : 0.000u 0.000s 0.002w 13 calls -ccenergy : 9.533u 0.333s 1.892w 1 calls -F build : 0.033u 0.000s 0.012w 14 calls -Wmbej build : 0.217u 0.017s 0.021w 14 calls -C->Wmbej : 0.017u 0.000s 0.001w 14 calls -F->Wmbej : 0.117u 0.017s 0.012w 14 calls -E->Wmbej : 0.000u 0.000s 0.003w 14 calls -X->Wmbej : 0.067u 0.000s 0.004w 14 calls -Z : 0.000u 0.000s 0.002w 14 calls -T2 Build : 0.483u 0.150s 0.089w 14 calls -BT2 : 0.267u 0.133s 0.060w 14 calls -ABCD:new : 0.267u 0.133s 0.060w 14 calls -ABCD:S : 0.017u 0.050s 0.010w 14 calls -ABCD:A : 0.050u 0.050s 0.009w 14 calls -ABCD:axpy : 0.200u 0.033s 0.038w 14 calls -FT2 : 0.067u 0.017s 0.004w 14 calls -WmbejT2 : 0.067u 0.000s 0.007w 14 calls -CT2 : 0.033u 0.000s 0.010w 14 calls -cctriples : 0.750u 0.017s 0.145w 1 calls -ET_RHF : 0.150u 0.000s 0.024w 1 calls - --------------------------------------------------------------------------------------- -Total PK formation time : 0.467u 0.017s 0.373w 1 calls -HF: Form core H : 0.050u 0.000s 0.007w 1 calls -HF: Form S/X : 0.000u 0.000s 0.000w 1 calls -HF: Guess : 1.267u 0.017s 0.200w 1 calls -| SAD Guess : 1.200u 0.017s 0.190w 1 calls -HF: Form G : 0.333u 0.000s 0.048w 14 calls -| JK: D : 0.000u 0.000s 0.000w 14 calls -| JK: USO2AO : 0.017u 0.000s 0.001w 14 calls -| JK: JK : 0.317u 0.000s 0.046w 14 calls -| | PK computes JK : 0.317u 0.000s 0.046w 14 calls -| JK: AO2USO : 0.000u 0.000s 0.001w 14 calls -HF: Form F : 0.000u 0.000s 0.000w 14 calls -HF: Form D : 0.000u 0.000s 0.000w 14 calls -HF: DIIS : 0.117u 0.000s 0.026w 13 calls -| DIISManager::add_entry : 0.100u 0.000s 0.020w 13 calls -| DIISManager::extrapolate : 0.000u 0.000s 0.001w 13 calls -| | bMatrix setup : 0.000u 0.000s 0.000w 13 calls -| | bMatrix pseudoinverse : 0.000u 0.000s 0.000w 13 calls -| | New vector : 0.000u 0.000s 0.000w 13 calls -HF: Form C : 0.000u 0.000s 0.002w 13 calls -ccenergy : 9.533u 0.333s 1.892w 1 calls -| F build : 0.033u 0.000s 0.012w 14 calls -| Wmbej build : 0.217u 0.017s 0.021w 14 calls -| | C->Wmbej : 0.017u 0.000s 0.001w 14 calls -| | F->Wmbej : 0.117u 0.017s 0.012w 14 calls -| | E->Wmbej : 0.000u 0.000s 0.003w 14 calls -| | X->Wmbej : 0.067u 0.000s 0.004w 14 calls -| Z : 0.000u 0.000s 0.002w 14 calls -| T2 Build : 0.483u 0.150s 0.089w 14 calls -| | BT2 : 0.267u 0.133s 0.060w 14 calls -| | | ABCD:new : 0.267u 0.133s 0.060w 14 calls -| | | | ABCD:S : 0.017u 0.050s 0.010w 14 calls -| | | | ABCD:A : 0.050u 0.050s 0.009w 14 calls -| | | | ABCD:axpy : 0.200u 0.033s 0.038w 14 calls -| | FT2 : 0.067u 0.017s 0.004w 14 calls -| | WmbejT2 : 0.067u 0.000s 0.007w 14 calls -| | CT2 : 0.033u 0.000s 0.010w 14 calls -cctriples : 0.750u 0.017s 0.145w 1 calls -| ET_RHF : 0.150u 0.000s 0.024w 1 calls - -************************************************************************************** diff --git a/tests/ref_data/reap_test/Disps/5/ijk.dat b/tests/ref_data/reap_test/Disps/5/ijk.dat deleted file mode 100644 index 502f5c85..00000000 --- a/tests/ref_data/reap_test/Disps/5/ijk.dat +++ /dev/null @@ -1,85 +0,0 @@ -Total number of IJK combinations =: 20 -Num. of IJK with (Gi,Gj,Gk)=(0,0,0) =: 4 - thread 0: first_ijk=0, last_ijk=0 - thread 1: first_ijk=1, last_ijk=1 - thread 2: first_ijk=2, last_ijk=2 - thread 3: first_ijk=3, last_ijk=3 -Num. of IJK with (Gi,Gj,Gk)=(0,0,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,0,2) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,0,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,1,0) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,1,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,1,2) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,1,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,2,0) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,2,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,2,2) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,2,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,3,0) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,3,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,3,2) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,3,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,0,0) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,0,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,0,2) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,0,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,1,0) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,1,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,1,2) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,1,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,2,0) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,2,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,2,2) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,2,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,3,0) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,3,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,3,2) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,3,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(2,0,0) =: 3 - thread 0: first_ijk=0, last_ijk=0 - thread 1: first_ijk=1, last_ijk=1 - thread 2: first_ijk=2, last_ijk=2 -Num. of IJK with (Gi,Gj,Gk)=(2,0,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(2,0,2) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(2,0,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(2,1,0) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(2,1,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(2,1,2) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(2,1,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(2,2,0) =: 2 - thread 0: first_ijk=0, last_ijk=0 - thread 1: first_ijk=1, last_ijk=1 -Num. of IJK with (Gi,Gj,Gk)=(2,2,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(2,2,2) =: 1 - thread 0: first_ijk=0, last_ijk=0 -Num. of IJK with (Gi,Gj,Gk)=(2,2,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(2,3,0) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(2,3,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(2,3,2) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(2,3,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(3,0,0) =: 3 - thread 0: first_ijk=0, last_ijk=0 - thread 1: first_ijk=1, last_ijk=1 - thread 2: first_ijk=2, last_ijk=2 -Num. of IJK with (Gi,Gj,Gk)=(3,0,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(3,0,2) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(3,0,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(3,1,0) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(3,1,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(3,1,2) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(3,1,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(3,2,0) =: 2 - thread 0: first_ijk=0, last_ijk=0 - thread 1: first_ijk=1, last_ijk=1 -Num. of IJK with (Gi,Gj,Gk)=(3,2,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(3,2,2) =: 1 - thread 0: first_ijk=0, last_ijk=0 -Num. of IJK with (Gi,Gj,Gk)=(3,2,3) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(3,3,0) =: 2 - thread 0: first_ijk=0, last_ijk=0 - thread 1: first_ijk=1, last_ijk=1 -Num. of IJK with (Gi,Gj,Gk)=(3,3,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(3,3,2) =: 1 - thread 0: first_ijk=0, last_ijk=0 -Num. of IJK with (Gi,Gj,Gk)=(3,3,3) =: 1 - thread 0: first_ijk=0, last_ijk=0 diff --git a/tests/ref_data/reap_test/Disps/5/input.dat b/tests/ref_data/reap_test/Disps/5/input.dat deleted file mode 100644 index 005fe2c2..00000000 --- a/tests/ref_data/reap_test/Disps/5/input.dat +++ /dev/null @@ -1,24 +0,0 @@ -# o-Benzyne preliminary computations - -memory 14 gb - -molecule { - 0 1 - units bohr - H 0.0000000000 -1.4302315031 0.9973718515 - O 0.0000000000 0.0000000000 -0.1284000831 - H 0.0000000000 1.4302315031 0.9973718515 -} - -set { - basis cc-pvtz - reference rhf - e_convergence 10 - d_convergence 10 - r_convergence 8 - maxiter 300 - freeze_core True -} - -e, wfn = energy('ccsd(t)', return_wfn = True) -psi4.print_out('Giraffe The Energy is %.12f \n'%(e)) diff --git a/tests/ref_data/reap_test/Disps/5/output.dat b/tests/ref_data/reap_test/Disps/5/output.dat deleted file mode 100644 index b54b9d4c..00000000 --- a/tests/ref_data/reap_test/Disps/5/output.dat +++ /dev/null @@ -1,533 +0,0 @@ - - ----------------------------------------------------------------------- - Psi4: An Open-Source Ab Initio Electronic Structure Package - Psi4 1.4a2.dev629 - - Git: Rev {master} 2938fc2 dirty - - - D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, - M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, - A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, - R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, - J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, - B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, - K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, - F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, - J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 - - Additional Code Authors - E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, - J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, - P. Verma, and M. H. Lechner - - Previous Authors, Complete List of Code Contributors, - and Citations for Specific Modules - https://github.com/psi4/psi4/blob/master/codemeta.json - https://github.com/psi4/psi4/graphs/contributors - http://psicode.org/psi4manual/master/introduction.html#citing-psifour - - ----------------------------------------------------------------------- - - - Psi4 started on: Monday, 24 October 2022 02:59PM - - Process ID: 161616 - Host: n070 - PSIDATADIR: /opt/psi/4/master/share/psi4 - Memory: 500.0 MiB - Threads: 4 - - ==> Input File <== - --------------------------------------------------------------------------- -# o-Benzyne preliminary computations - -memory 14 gb - -molecule { - 0 1 - units bohr - H 0.0000000000 -1.4302315031 0.9973718515 - O 0.0000000000 0.0000000000 -0.1284000831 - H 0.0000000000 1.4302315031 0.9973718515 -} - -set { - basis cc-pvtz - reference rhf - e_convergence 10 - d_convergence 10 - r_convergence 8 - maxiter 300 - freeze_core True -} - -e, wfn = energy('ccsd(t)', return_wfn = True) -psi4.print_out('Giraffe The Energy is %.12f \n'%(e)) --------------------------------------------------------------------------- - - Memory set to 13.039 GiB by Python driver. - -Scratch directory: /tmp/795504.5.gen5.q/ - -*** tstart() called on n070 -*** at Mon Oct 24 14:59:41 2022 - - => Loading Basis Set <= - - Name: CC-PVTZ - Role: ORBITAL - Keyword: BASIS - atoms 1, 3 entry H line 23 file /opt/psi/4/master/share/psi4/basis/cc-pvtz.gbs - atoms 2 entry O line 262 file /opt/psi/4/master/share/psi4/basis/cc-pvtz.gbs - - - --------------------------------------------------------- - SCF - by Justin Turney, Rob Parrish, Andy Simmonett - and Daniel G. A. Smith - RHF Reference - 4 Threads, 13351 MiB Core - --------------------------------------------------------- - - ==> Geometry <== - - Molecular point group: c2v - Full point group: C2v - - Geometry (in Bohr), charge = 0, multiplicity = 1: - - Center X Y Z Mass - ------------ ----------------- ----------------- ----------------- ----------------- - H 0.000000000000 -1.430231503100 0.999781311188 1.007825032230 - O 0.000000000000 0.000000000000 -0.125990623412 15.994914619570 - H -0.000000000000 1.430231503100 0.999781311188 1.007825032230 - - Running in c2v symmetry. - - Rotational constants: A = 26.53528 B = 14.60046 C = 9.41826 [cm^-1] - Rotational constants: A = 795507.65884 B = 437710.65378 C = 282352.42201 [MHz] - Nuclear repulsion = 9.140106474070180 - - Charge = 0 - Multiplicity = 1 - Electrons = 10 - Nalpha = 5 - Nbeta = 5 - - ==> Algorithm <== - - SCF Algorithm Type is PK. - DIIS enabled. - MOM disabled. - Fractional occupation disabled. - Guess Type is SAD. - Energy threshold = 1.00e-10 - Density threshold = 1.00e-10 - Integral threshold = 0.00e+00 - - ==> Primary Basis <== - - Basis Set: CC-PVTZ - Blend: CC-PVTZ - Number of shells: 22 - Number of basis function: 58 - Number of Cartesian functions: 65 - Spherical Harmonics?: true - Max angular momentum: 3 - - ==> Integral Setup <== - - Using in-core PK algorithm. - Calculation information: - Number of atoms: 3 - Number of AO shells: 22 - Number of primitives: 42 - Number of atomic orbitals: 65 - Number of basis functions: 58 - - Integral cutoff 1.00e-12 - Number of threads: 4 - - Performing in-core PK - Using 2929232 doubles for integral storage. - We computed 43467 shell quartets total. - Whereas there are 32131 unique shell quartets. - 35.28 percent of shell quartets recomputed by reordering. - - ==> DiskJK: Disk-Based J/K Matrices <== - - J tasked: Yes - K tasked: Yes - wK tasked: No - Memory [MiB]: 10013 - Schwarz Cutoff: 1E-12 - - OpenMP threads: 4 - - Minimum eigenvalue in the overlap matrix is 2.2827252347E-03. - Reciprocal condition number of the overlap matrix is 5.2443056371E-04. - Using symmetric orthogonalization. - - ==> Pre-Iterations <== - - SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). - - ------------------------- - Irrep Nso Nmo - ------------------------- - A1 23 23 - A2 7 7 - B1 11 11 - B2 17 17 - ------------------------- - Total 58 58 - ------------------------- - - ==> Iterations <== - - Total Energy Delta E RMS |[F,P]| - - @RHF iter SAD: -75.49524492538055 -7.54952e+01 0.00000e+00 - @RHF iter 1: -75.97790354157809 -4.82659e-01 1.43554e-02 DIIS - @RHF iter 2: -76.03043268093974 -5.25291e-02 9.32282e-03 DIIS - @RHF iter 3: -76.05621905768797 -2.57864e-02 6.97168e-04 DIIS - @RHF iter 4: -76.05661434139506 -3.95284e-04 1.72021e-04 DIIS - @RHF iter 5: -76.05663987454979 -2.55332e-05 3.56664e-05 DIIS - @RHF iter 6: -76.05664148419066 -1.60964e-06 6.88359e-06 DIIS - @RHF iter 7: -76.05664154505882 -6.08682e-08 1.08955e-06 DIIS - @RHF iter 8: -76.05664154630519 -1.24636e-09 1.68130e-07 DIIS - @RHF iter 9: -76.05664154633595 -3.07665e-11 4.71897e-08 DIIS - @RHF iter 10: -76.05664154633840 -2.44427e-12 6.11242e-09 DIIS - @RHF iter 11: -76.05664154633847 -7.10543e-14 8.60996e-10 DIIS - @RHF iter 12: -76.05664154633845 1.42109e-14 1.39171e-10 DIIS - @RHF iter 13: -76.05664154633843 2.84217e-14 1.64822e-11 DIIS - Energy and wave function converged. - - - ==> Post-Iterations <== - - Orbital Energies [Eh] - --------------------- - - Doubly Occupied: - - 1A1 -20.556250 2A1 -1.343308 1B2 -0.704779 - 3A1 -0.578432 1B1 -0.504307 - - Virtual: - - 4A1 0.141473 2B2 0.203697 3B2 0.540199 - 5A1 0.602097 6A1 0.668677 2B1 0.787179 - 7A1 0.795124 4B2 0.805696 1A2 0.861851 - 3B1 0.950700 8A1 1.137194 5B2 1.196326 - 6B2 1.519400 9A1 1.559134 4B1 2.038703 - 7B2 2.060285 2A2 2.061684 10A1 2.171348 - 11A1 2.234874 12A1 2.582300 8B2 2.961464 - 5B1 3.347153 13A1 3.483536 3A2 3.585365 - 9B2 3.653742 6B1 3.794482 10B2 3.872211 - 14A1 3.885594 4A2 3.960755 7B1 4.016238 - 11B2 4.070978 15A1 4.186393 5A2 4.299889 - 16A1 4.369343 12B2 4.584280 8B1 4.678808 - 13B2 4.853727 17A1 5.143099 18A1 5.247835 - 14B2 5.521554 9B1 6.044229 19A1 6.560274 - 10B1 6.900299 6A2 6.931252 11B1 7.004089 - 20A1 7.006866 15B2 7.024612 21A1 7.174196 - 7A2 7.227154 22A1 7.446082 16B2 7.783389 - 17B2 8.270074 23A1 12.775016 - - Final Occupation by Irrep: - A1 A2 B1 B2 - DOCC [ 3, 0, 1, 1 ] - - @RHF Final Energy: -76.05664154633843 - - => Energetics <= - - Nuclear Repulsion Energy = 9.1401064740701798 - One-Electron Energy = -123.0193422533992589 - Two-Electron Energy = 37.8225942329906601 - Total Energy = -76.0566415463384260 - -Computation Completed - - -Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] - -Properties computed using the SCF density matrix - - Nuclear Dipole Moment: [e a0] - X: 0.0000 Y: 0.0000 Z: 0.9916 - - Electronic Dipole Moment: [e a0] - X: 0.0000 Y: 0.0000 Z: -0.1872 - - Dipole Moment: [e a0] - X: 0.0000 Y: 0.0000 Z: 0.8044 Total: 0.8044 - - Dipole Moment: [D] - X: 0.0000 Y: 0.0000 Z: 2.0446 Total: 2.0446 - - -*** tstop() called on n070 at Mon Oct 24 14:59:42 2022 -Module time: - user time = 2.75 seconds = 0.05 minutes - system time = 0.05 seconds = 0.00 minutes - total time = 1 seconds = 0.02 minutes -Total time: - user time = 2.75 seconds = 0.05 minutes - system time = 0.05 seconds = 0.00 minutes - total time = 1 seconds = 0.02 minutes - MINTS: Wrapper to libmints. - by Justin Turney - - Calculation information: - Number of threads: 4 - Number of atoms: 3 - Number of AO shells: 22 - Number of SO shells: 16 - Number of primitives: 42 - Number of atomic orbitals: 65 - Number of basis functions: 58 - - Number of irreps: 4 - Integral cutoff 0.00e+00 - Number of functions per irrep: [ 23 7 11 17 ] - - OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals - stored in file 35. - - Computing two-electron integrals...done - Computed 359446 non-zero two-electron integrals. - Stored in file 33. - - -*** tstart() called on n070 -*** at Mon Oct 24 14:59:42 2022 - - - Wfn Parameters: - -------------------- - Wavefunction = CCSD_T - Number of irreps = 4 - Number of MOs = 58 - Number of active MOs = 57 - AO-Basis = NONE - Semicanonical = false - Reference = RHF - Print Level = 1 - - IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR - ----- ----- ------ ------ ------ ------ ------ - A1 23 1 2 0 20 0 - A2 7 0 0 0 7 0 - B1 11 0 1 0 10 0 - B2 17 0 1 0 16 0 - Transforming integrals... - IWL integrals will be deleted. - (OO|OO)... - Presorting SO-basis two-electron integrals. - Sorting File: SO Ints (nn|nn) nbuckets = 1 - Transforming the one-electron integrals and constructing Fock matrices - Starting first half-transformation. - Sorting half-transformed integrals. - First half integral transformation complete. - Starting second half-transformation. - Two-electron integral transformation complete. - (OO|OV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (OO|VV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (OV|OO)... - Starting first half-transformation. - Sorting half-transformed integrals. - First half integral transformation complete. - Starting second half-transformation. - Two-electron integral transformation complete. - (OV|OV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (OV|VV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (VV|OO)... - Starting first half-transformation. - Sorting half-transformed integrals. - First half integral transformation complete. - Starting second half-transformation. - Two-electron integral transformation complete. - (VV|OV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (VV|VV)... - Starting second half-transformation. - Two-electron integral transformation complete. - Frozen core energy = -61.30307681306065 - - Size of irrep 0 of integrals: 0.648 (MW) / 5.184 (MB) - Size of irrep 1 of integrals: 0.360 (MW) / 2.880 (MB) - Size of irrep 2 of integrals: 0.389 (MW) / 3.115 (MB) - Size of irrep 3 of integrals: 0.608 (MW) / 4.867 (MB) - Total: 2.006 (MW) / 16.046 (MB) - - Size of irrep 0 of integrals: 0.053 (MW) / 0.425 (MB) - Size of irrep 1 of integrals: 0.024 (MW) / 0.192 (MB) - Size of irrep 2 of integrals: 0.029 (MW) / 0.235 (MB) - Size of irrep 3 of integrals: 0.046 (MW) / 0.368 (MB) - Total: 0.152 (MW) / 1.220 (MB) - - Size of irrep 0 of tijab amplitudes: 0.005 (MW) / 0.039 (MB) - Size of irrep 1 of tijab amplitudes: 0.001 (MW) / 0.010 (MB) - Size of irrep 2 of tijab amplitudes: 0.002 (MW) / 0.020 (MB) - Size of irrep 3 of tijab amplitudes: 0.003 (MW) / 0.025 (MB) - Total: 0.012 (MW) / 0.093 (MB) - - Nuclear Rep. energy = 9.14010647407018 - SCF energy = -76.05664154633843 - One-electron energy = -41.52568886768393 - Two-electron energy = 17.63201766033597 - Reference energy = -76.05664154633843 - -*** tstop() called on n070 at Mon Oct 24 14:59:42 2022 -Module time: - user time = 0.41 seconds = 0.01 minutes - system time = 0.09 seconds = 0.00 minutes - total time = 0 seconds = 0.00 minutes -Total time: - user time = 3.77 seconds = 0.06 minutes - system time = 0.16 seconds = 0.00 minutes - total time = 1 seconds = 0.02 minutes - ************************** - * * - * CCENERGY * - * * - ************************** - - Nuclear Rep. energy (wfn) = 9.140106474070180 - SCF energy (wfn) = -76.056641546338426 - Reference energy (file100) = -76.056641546338426 - - Input parameters: - ----------------- - Wave function = CCSD_T - Reference wfn = RHF - Brueckner = No - Memory (Mbytes) = 14000.0 - Maxiter = 300 - R_Convergence = 1.0e-08 - E_Convergence = 1.0e-10 - Restart = Yes - DIIS = Yes - AO Basis = NONE - ABCD = NEW - Cache Level = 2 - Cache Type = LOW - Print Level = 1 - Num. of threads = 4 - # Amps to Print = 10 - Print MP2 Amps? = No - Analyze T2 Amps = No - Print Pair Ener = No - Local CC = No - SCS-MP2 = False - SCSN-MP2 = False - SCS-CCSD = False - -MP2 correlation energy -0.2619831384762842 - Solving CC Amplitude Equations - ------------------------------ - Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag - ---- --------------------- --------- ---------- ---------- ---------- -------- - 0 -0.261983138476284 0.000e+00 0.000000 0.000000 0.000000 0.116576 - 1 -0.262226178760577 2.929e-02 0.005744 0.009356 0.009356 0.120249 - 2 -0.267109282014324 1.014e-02 0.005943 0.009516 0.009516 0.124985 - 3 -0.267830815683136 3.269e-03 0.006540 0.010675 0.010675 0.126669 - 4 -0.267823151569473 6.659e-04 0.006579 0.010771 0.010771 0.126882 - 5 -0.267845480654242 2.117e-04 0.006601 0.010865 0.010865 0.126931 - 6 -0.267846001544122 6.348e-05 0.006607 0.010903 0.010903 0.126927 - 7 -0.267846080446138 2.032e-05 0.006610 0.010920 0.010920 0.126925 - 8 -0.267845758448233 5.224e-06 0.006610 0.010924 0.010924 0.126925 - 9 -0.267845667118351 1.077e-06 0.006611 0.010925 0.010925 0.126925 - 10 -0.267845680279797 2.424e-07 0.006611 0.010925 0.010925 0.126925 - 11 -0.267845678938305 4.712e-08 0.006611 0.010925 0.010925 0.126925 - 12 -0.267845680622278 1.048e-08 0.006611 0.010925 0.010925 0.126925 - 13 -0.267845680668519 2.508e-09 0.006611 0.010925 0.010925 0.126925 - 14 -0.267845680679237 6.275e-10 0.006611 0.010925 0.010925 0.126925 - - Iterations converged. - - - Largest TIA Amplitudes: - 2 27 -0.0076263703 - 1 0 0.0059549046 - 3 41 -0.0058727684 - 2 28 -0.0049162962 - 1 3 -0.0045528077 - 1 5 -0.0042461409 - 0 2 -0.0040828469 - 3 46 -0.0038740312 - 1 2 0.0038312570 - 1 11 -0.0037987674 - - Largest TIjAb Amplitudes: - 2 2 27 27 -0.0477127378 - 1 1 2 2 -0.0295829370 - 3 3 38 38 -0.0273494794 - 1 2 2 27 0.0259501502 - 2 1 27 2 0.0259501502 - 3 3 1 1 -0.0255194503 - 3 3 39 39 -0.0226194348 - 1 1 38 38 -0.0222719756 - 2 3 27 39 0.0222668043 - 3 2 39 27 0.0222668043 - - SCF energy (wfn) = -76.056641546338426 - Reference energy (file100) = -76.056641546338426 - - Opposite-spin MP2 correlation energy = -0.198363050790996 - Same-spin MP2 correlation energy = -0.063620087685288 - Singles MP2 correlation energy = -0.000000000000000 - MP2 correlation energy = -0.261983138476284 - * MP2 total energy = -76.318624684814708 - - Opposite-spin CCSD correlation energy = -0.211163008591429 - Same-spin CCSD correlation energy = -0.056682672087808 - Singles CCSD correlation energy = 0.000000000000000 - CCSD correlation energy = -0.267845680679237 - * CCSD total energy = -76.324487227017670 - - ************************** - * * - * CCTRIPLES * - * * - ************************** - - - Wave function = CCSD_T - Reference wfn = RHF - - Nuclear Rep. energy (wfn) = 9.140106474070180 - SCF energy (wfn) = -76.056641546338426 - Reference energy (file100) = -76.056641546338426 - CCSD energy (file100) = -0.267845680679237 - Total CCSD energy (file100) = -76.324487227017670 - - Number of ijk index combinations: 20 - Memory available in words : 1750000000 - ~Words needed per explicit thread: 32000 - Number of threads for explicit ijk threading: 4 - - MKL num_threads set to 1 for explicit threading. - - (T) energy = -0.007702419716674 - * CCSD(T) total energy = -76.332189646734335 - -Giraffe The Energy is -76.332189646734 - - Psi4 stopped on: Monday, 24 October 2022 02:59PM - Psi4 wall time for execution: 0:00:05.04 - -*** Psi4 exiting successfully. Buy a developer a beer! diff --git a/tests/ref_data/reap_test/Disps/5/timer.dat b/tests/ref_data/reap_test/Disps/5/timer.dat deleted file mode 100644 index 50418df0..00000000 --- a/tests/ref_data/reap_test/Disps/5/timer.dat +++ /dev/null @@ -1,92 +0,0 @@ - -Host: n070 - -Timers On : Mon Oct 24 14:59:39 2022 -Timers Off: Mon Oct 24 14:59:46 2022 - -Wall Time: 6.56 seconds - - Time (seconds) -Module User System Wall Calls -Total PK formation time : 1.183u 0.017s 0.293w 1 calls -HF: Form core H : 0.050u 0.000s 0.010w 1 calls -HF: Form S/X : 0.017u 0.000s 0.000w 1 calls -HF: Guess : 2.100u 0.050s 0.323w 1 calls -SAD Guess : 2.017u 0.050s 0.309w 1 calls -HF: Form G : 0.300u 0.000s 0.043w 14 calls -JK: D : 0.000u 0.000s 0.000w 14 calls -JK: USO2AO : 0.000u 0.000s 0.001w 14 calls -JK: JK : 0.283u 0.000s 0.040w 14 calls -PK computes JK : 0.283u 0.000s 0.040w 14 calls -JK: AO2USO : 0.017u 0.000s 0.001w 14 calls -HF: Form F : 0.000u 0.000s 0.000w 14 calls -HF: Form D : 0.000u 0.000s 0.000w 14 calls -HF: DIIS : 0.050u 0.000s 0.009w 13 calls -DIISManager::add_entry : 0.017u 0.000s 0.002w 13 calls -DIISManager::extrapolate : 0.000u 0.000s 0.002w 13 calls -bMatrix setup : 0.000u 0.000s 0.001w 13 calls -bMatrix pseudoinverse : 0.000u 0.000s 0.001w 13 calls -New vector : 0.000u 0.000s 0.000w 13 calls -HF: Form C : 0.000u 0.000s 0.002w 13 calls -ccenergy : 15.850u 1.233s 3.129w 1 calls -F build : 0.217u 0.017s 0.034w 14 calls -Wmbej build : 0.383u 0.050s 0.061w 14 calls -C->Wmbej : 0.017u 0.000s 0.002w 14 calls -F->Wmbej : 0.200u 0.033s 0.036w 14 calls -E->Wmbej : 0.067u 0.017s 0.009w 14 calls -X->Wmbej : 0.050u 0.000s 0.011w 14 calls -Z : 0.050u 0.000s 0.007w 14 calls -T2 Build : 1.417u 0.233s 0.247w 14 calls -BT2 : 0.917u 0.167s 0.165w 14 calls -ABCD:new : 0.917u 0.167s 0.165w 14 calls -ABCD:S : 0.133u 0.000s 0.027w 14 calls -ABCD:A : 0.150u 0.033s 0.026w 14 calls -ABCD:axpy : 0.583u 0.117s 0.106w 14 calls -FT2 : 0.050u 0.017s 0.010w 14 calls -WmbejT2 : 0.150u 0.033s 0.019w 14 calls -CT2 : 0.150u 0.017s 0.029w 14 calls -cctriples : 1.283u 0.083s 0.242w 1 calls -ET_RHF : 0.350u 0.017s 0.055w 1 calls - --------------------------------------------------------------------------------------- -Total PK formation time : 1.183u 0.017s 0.293w 1 calls -HF: Form core H : 0.050u 0.000s 0.010w 1 calls -HF: Form S/X : 0.017u 0.000s 0.000w 1 calls -HF: Guess : 2.100u 0.050s 0.323w 1 calls -| SAD Guess : 2.017u 0.050s 0.309w 1 calls -HF: Form G : 0.300u 0.000s 0.043w 14 calls -| JK: D : 0.000u 0.000s 0.000w 14 calls -| JK: USO2AO : 0.000u 0.000s 0.001w 14 calls -| JK: JK : 0.283u 0.000s 0.040w 14 calls -| | PK computes JK : 0.283u 0.000s 0.040w 14 calls -| JK: AO2USO : 0.017u 0.000s 0.001w 14 calls -HF: Form F : 0.000u 0.000s 0.000w 14 calls -HF: Form D : 0.000u 0.000s 0.000w 14 calls -HF: DIIS : 0.050u 0.000s 0.009w 13 calls -| DIISManager::add_entry : 0.017u 0.000s 0.002w 13 calls -| DIISManager::extrapolate : 0.000u 0.000s 0.002w 13 calls -| | bMatrix setup : 0.000u 0.000s 0.001w 13 calls -| | bMatrix pseudoinverse : 0.000u 0.000s 0.001w 13 calls -| | New vector : 0.000u 0.000s 0.000w 13 calls -HF: Form C : 0.000u 0.000s 0.002w 13 calls -ccenergy : 15.850u 1.233s 3.129w 1 calls -| F build : 0.217u 0.017s 0.034w 14 calls -| Wmbej build : 0.383u 0.050s 0.061w 14 calls -| | C->Wmbej : 0.017u 0.000s 0.002w 14 calls -| | F->Wmbej : 0.200u 0.033s 0.036w 14 calls -| | E->Wmbej : 0.067u 0.017s 0.009w 14 calls -| | X->Wmbej : 0.050u 0.000s 0.011w 14 calls -| Z : 0.050u 0.000s 0.007w 14 calls -| T2 Build : 1.417u 0.233s 0.247w 14 calls -| | BT2 : 0.917u 0.167s 0.165w 14 calls -| | | ABCD:new : 0.917u 0.167s 0.165w 14 calls -| | | | ABCD:S : 0.133u 0.000s 0.027w 14 calls -| | | | ABCD:A : 0.150u 0.033s 0.026w 14 calls -| | | | ABCD:axpy : 0.583u 0.117s 0.106w 14 calls -| | FT2 : 0.050u 0.017s 0.010w 14 calls -| | WmbejT2 : 0.150u 0.033s 0.019w 14 calls -| | CT2 : 0.150u 0.017s 0.029w 14 calls -cctriples : 1.283u 0.083s 0.242w 1 calls -| ET_RHF : 0.350u 0.017s 0.055w 1 calls - -************************************************************************************** diff --git a/tests/ref_data/reap_test/Disps/6/ijk.dat b/tests/ref_data/reap_test/Disps/6/ijk.dat deleted file mode 100644 index c7020b85..00000000 --- a/tests/ref_data/reap_test/Disps/6/ijk.dat +++ /dev/null @@ -1,21 +0,0 @@ -Total number of IJK combinations =: 20 -Num. of IJK with (Gi,Gj,Gk)=(0,0,0) =: 10 - thread 0: first_ijk=0, last_ijk=2 - thread 1: first_ijk=3, last_ijk=5 - thread 2: first_ijk=6, last_ijk=7 - thread 3: first_ijk=8, last_ijk=9 -Num. of IJK with (Gi,Gj,Gk)=(0,0,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,1,0) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,1,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,0,0) =: 6 - thread 0: first_ijk=0, last_ijk=1 - thread 1: first_ijk=2, last_ijk=3 - thread 2: first_ijk=4, last_ijk=4 - thread 3: first_ijk=5, last_ijk=5 -Num. of IJK with (Gi,Gj,Gk)=(1,0,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,1,0) =: 3 - thread 0: first_ijk=0, last_ijk=0 - thread 1: first_ijk=1, last_ijk=1 - thread 2: first_ijk=2, last_ijk=2 -Num. of IJK with (Gi,Gj,Gk)=(1,1,1) =: 1 - thread 0: first_ijk=0, last_ijk=0 diff --git a/tests/ref_data/reap_test/Disps/6/input.dat b/tests/ref_data/reap_test/Disps/6/input.dat deleted file mode 100644 index a05aa3b3..00000000 --- a/tests/ref_data/reap_test/Disps/6/input.dat +++ /dev/null @@ -1,24 +0,0 @@ -# o-Benzyne preliminary computations - -memory 14 gb - -molecule { - 0 1 - units bohr - H 0.0000000000 -1.4221446069 0.9939633569 - O 0.0000000000 -0.0049723254 -0.1254971809 - H 0.0000000000 1.4271169322 0.9978774440 -} - -set { - basis cc-pvtz - reference rhf - e_convergence 10 - d_convergence 10 - r_convergence 8 - maxiter 300 - freeze_core True -} - -e, wfn = energy('ccsd(t)', return_wfn = True) -psi4.print_out('Giraffe The Energy is %.12f \n'%(e)) diff --git a/tests/ref_data/reap_test/Disps/6/output.dat b/tests/ref_data/reap_test/Disps/6/output.dat deleted file mode 100644 index d5655f4d..00000000 --- a/tests/ref_data/reap_test/Disps/6/output.dat +++ /dev/null @@ -1,523 +0,0 @@ - - ----------------------------------------------------------------------- - Psi4: An Open-Source Ab Initio Electronic Structure Package - Psi4 1.4a2.dev629 - - Git: Rev {master} 2938fc2 dirty - - - D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, - M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, - A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, - R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, - J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, - B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, - K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, - F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, - J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 - - Additional Code Authors - E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, - J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, - P. Verma, and M. H. Lechner - - Previous Authors, Complete List of Code Contributors, - and Citations for Specific Modules - https://github.com/psi4/psi4/blob/master/codemeta.json - https://github.com/psi4/psi4/graphs/contributors - http://psicode.org/psi4manual/master/introduction.html#citing-psifour - - ----------------------------------------------------------------------- - - - Psi4 started on: Monday, 24 October 2022 02:59PM - - Process ID: 24758 - Host: n089 - PSIDATADIR: /opt/psi/4/master/share/psi4 - Memory: 500.0 MiB - Threads: 4 - - ==> Input File <== - --------------------------------------------------------------------------- -# o-Benzyne preliminary computations - -memory 14 gb - -molecule { - 0 1 - units bohr - H 0.0000000000 -1.4221446069 0.9939633569 - O 0.0000000000 -0.0049723254 -0.1254971809 - H 0.0000000000 1.4271169322 0.9978774440 -} - -set { - basis cc-pvtz - reference rhf - e_convergence 10 - d_convergence 10 - r_convergence 8 - maxiter 300 - freeze_core True -} - -e, wfn = energy('ccsd(t)', return_wfn = True) -psi4.print_out('Giraffe The Energy is %.12f \n'%(e)) --------------------------------------------------------------------------- - - Memory set to 13.039 GiB by Python driver. - -Scratch directory: /tmp/795504.6.gen6.q/ - -*** tstart() called on n089 -*** at Mon Oct 24 14:59:37 2022 - - => Loading Basis Set <= - - Name: CC-PVTZ - Role: ORBITAL - Keyword: BASIS - atoms 1, 3 entry H line 23 file /opt/psi/4/master/share/psi4/basis/cc-pvtz.gbs - atoms 2 entry O line 262 file /opt/psi/4/master/share/psi4/basis/cc-pvtz.gbs - - - --------------------------------------------------------- - SCF - by Justin Turney, Rob Parrish, Andy Simmonett - and Daniel G. A. Smith - RHF Reference - 4 Threads, 13351 MiB Core - --------------------------------------------------------- - - ==> Geometry <== - - Molecular point group: cs - Full point group: Cs - - Geometry (in Bohr), charge = 0, multiplicity = 1: - - Center X Y Z Mass - ------------ ----------------- ----------------- ----------------- ----------------- - H 1.418006997245 -0.993957231280 0.000000000000 1.007825032230 - O 0.000834715745 0.125503306520 0.000000000000 15.994914619570 - H -1.431254541855 -0.997871318380 0.000000000000 1.007825032230 - - Running in cs symmetry. - - Rotational constants: A = 26.74439 B = 14.71429 C = 9.49198 [cm^-1] - Rotational constants: A = 801776.73276 B = 441123.42706 C = 284562.27743 [MHz] - Nuclear repulsion = 9.175997752373910 - - Charge = 0 - Multiplicity = 1 - Electrons = 10 - Nalpha = 5 - Nbeta = 5 - - ==> Algorithm <== - - SCF Algorithm Type is PK. - DIIS enabled. - MOM disabled. - Fractional occupation disabled. - Guess Type is SAD. - Energy threshold = 1.00e-10 - Density threshold = 1.00e-10 - Integral threshold = 0.00e+00 - - ==> Primary Basis <== - - Basis Set: CC-PVTZ - Blend: CC-PVTZ - Number of shells: 22 - Number of basis function: 58 - Number of Cartesian functions: 65 - Spherical Harmonics?: true - Max angular momentum: 3 - - ==> Integral Setup <== - - Using in-core PK algorithm. - Calculation information: - Number of atoms: 3 - Number of AO shells: 22 - Number of primitives: 42 - Number of atomic orbitals: 65 - Number of basis functions: 58 - - Integral cutoff 1.00e-12 - Number of threads: 4 - - Performing in-core PK - Using 2929232 doubles for integral storage. - We computed 43467 shell quartets total. - Whereas there are 32131 unique shell quartets. - 35.28 percent of shell quartets recomputed by reordering. - - ==> DiskJK: Disk-Based J/K Matrices <== - - J tasked: Yes - K tasked: Yes - wK tasked: No - Memory [MiB]: 10013 - Schwarz Cutoff: 1E-12 - - OpenMP threads: 4 - - Minimum eigenvalue in the overlap matrix is 2.5222793325E-03. - Reciprocal condition number of the overlap matrix is 4.9300249924E-04. - Using symmetric orthogonalization. - - ==> Pre-Iterations <== - - SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). - - ------------------------- - Irrep Nso Nmo - ------------------------- - A' 40 40 - A" 18 18 - ------------------------- - Total 58 58 - ------------------------- - - ==> Iterations <== - - Total Energy Delta E RMS |[F,P]| - - @RHF iter SAD: -75.49982990580993 -7.54998e+01 0.00000e+00 - @RHF iter 1: -75.97834956930032 -4.78520e-01 1.02943e-02 DIIS - @RHF iter 2: -76.03093590716050 -5.25863e-02 6.65787e-03 DIIS - @RHF iter 3: -76.05650222756586 -2.55663e-02 4.97220e-04 DIIS - @RHF iter 4: -76.05689212343788 -3.89896e-04 1.21735e-04 DIIS - @RHF iter 5: -76.05691687700292 -2.47536e-05 2.52303e-05 DIIS - @RHF iter 6: -76.05691843886930 -1.56187e-06 4.87434e-06 DIIS - @RHF iter 7: -76.05691849826209 -5.93928e-08 7.73255e-07 DIIS - @RHF iter 8: -76.05691849948249 -1.22040e-09 1.18036e-07 DIIS - @RHF iter 9: -76.05691849951157 -2.90754e-11 3.30063e-08 DIIS - @RHF iter 10: -76.05691849951410 -2.52953e-12 4.32460e-09 DIIS - @RHF iter 11: -76.05691849951408 1.42109e-14 6.29488e-10 DIIS - @RHF iter 12: -76.05691849951413 -4.26326e-14 1.24971e-10 DIIS - @RHF iter 13: -76.05691849951414 -1.42109e-14 2.20297e-11 DIIS - Energy and wave function converged. - - - ==> Post-Iterations <== - - Orbital Energies [Eh] - --------------------- - - Doubly Occupied: - - 1Ap -20.555582 2Ap -1.345254 3Ap -0.706810 - 4Ap -0.579150 1App -0.504609 - - Virtual: - - 5Ap 0.141858 6Ap 0.204047 7Ap 0.541684 - 8Ap 0.604408 9Ap 0.667983 2App 0.787191 - 10Ap 0.795795 11Ap 0.805775 3App 0.862663 - 4App 0.951103 12Ap 1.134401 13Ap 1.198550 - 14Ap 1.522148 15Ap 1.565635 5App 2.040152 - 16Ap 2.054906 6App 2.063289 17Ap 2.172471 - 18Ap 2.233642 19Ap 2.584353 20Ap 2.964785 - 7App 3.346991 21Ap 3.485406 8App 3.588102 - 22Ap 3.659063 9App 3.797567 23Ap 3.876020 - 24Ap 3.887132 10App 3.963392 11App 4.016808 - 25Ap 4.072523 26Ap 4.191261 12App 4.305846 - 27Ap 4.374883 28Ap 4.594173 13App 4.682107 - 29Ap 4.861363 30Ap 5.157623 31Ap 5.250128 - 32Ap 5.523857 14App 6.051665 33Ap 6.574661 - 15App 6.910012 16App 6.940886 17App 7.004761 - 34Ap 7.012527 35Ap 7.042028 36Ap 7.176123 - 18App 7.235497 37Ap 7.448982 38Ap 7.793290 - 39Ap 8.286717 40Ap 12.837042 - - Final Occupation by Irrep: - Ap App - DOCC [ 4, 1 ] - - @RHF Final Energy: -76.05691849951414 - - => Energetics <= - - Nuclear Repulsion Energy = 9.1759977523739096 - One-Electron Energy = -123.0830212545642581 - Two-Electron Energy = 37.8501050026762158 - Total Energy = -76.0569184995141399 - -Computation Completed - - -Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] - -Properties computed using the SCF density matrix - - Nuclear Dipole Moment: [e a0] - X: -0.0066 Y: -0.9878 Z: 0.0000 - - Electronic Dipole Moment: [e a0] - X: 0.0029 Y: 0.1846 Z: 0.0000 - - Dipole Moment: [e a0] - X: -0.0036 Y: -0.8032 Z: 0.0000 Total: 0.8032 - - Dipole Moment: [D] - X: -0.0092 Y: -2.0416 Z: 0.0000 Total: 2.0416 - - -*** tstop() called on n089 at Mon Oct 24 14:59:38 2022 -Module time: - user time = 1.69 seconds = 0.03 minutes - system time = 0.02 seconds = 0.00 minutes - total time = 1 seconds = 0.02 minutes -Total time: - user time = 1.69 seconds = 0.03 minutes - system time = 0.02 seconds = 0.00 minutes - total time = 1 seconds = 0.02 minutes - MINTS: Wrapper to libmints. - by Justin Turney - - Calculation information: - Number of threads: 4 - Number of atoms: 3 - Number of AO shells: 22 - Number of SO shells: 22 - Number of primitives: 42 - Number of atomic orbitals: 65 - Number of basis functions: 58 - - Number of irreps: 2 - Integral cutoff 0.00e+00 - Number of functions per irrep: [ 40 18 ] - - OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals - stored in file 35. - - Computing two-electron integrals...done - Computed 711555 non-zero two-electron integrals. - Stored in file 33. - - -*** tstart() called on n089 -*** at Mon Oct 24 14:59:38 2022 - - - Wfn Parameters: - -------------------- - Wavefunction = CCSD_T - Number of irreps = 2 - Number of MOs = 58 - Number of active MOs = 57 - AO-Basis = NONE - Semicanonical = false - Reference = RHF - Print Level = 1 - - IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR - ----- ----- ------ ------ ------ ------ ------ - Ap 40 1 3 0 36 0 - App 18 0 1 0 17 0 - Transforming integrals... - IWL integrals will be deleted. - (OO|OO)... - Presorting SO-basis two-electron integrals. - Sorting File: SO Ints (nn|nn) nbuckets = 1 - Transforming the one-electron integrals and constructing Fock matrices - Starting first half-transformation. - Sorting half-transformed integrals. - First half integral transformation complete. - Starting second half-transformation. - Two-electron integral transformation complete. - (OO|OV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (OO|VV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (OV|OO)... - Starting first half-transformation. - Sorting half-transformed integrals. - First half integral transformation complete. - Starting second half-transformation. - Two-electron integral transformation complete. - (OV|OV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (OV|VV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (VV|OO)... - Starting first half-transformation. - Sorting half-transformed integrals. - First half integral transformation complete. - Starting second half-transformation. - Two-electron integral transformation complete. - (VV|OV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (VV|VV)... - Starting second half-transformation. - Two-electron integral transformation complete. - Frozen core energy = -61.31169827071542 - - Size of irrep 0 of integrals: 2.512 (MW) / 20.098 (MB) - Size of irrep 1 of integrals: 1.498 (MW) / 11.985 (MB) - Total: 4.010 (MW) / 32.083 (MB) - - Size of irrep 0 of integrals: 0.198 (MW) / 1.585 (MB) - Size of irrep 1 of integrals: 0.106 (MW) / 0.852 (MB) - Total: 0.305 (MW) / 2.437 (MB) - - Size of irrep 0 of tijab amplitudes: 0.016 (MW) / 0.127 (MB) - Size of irrep 1 of tijab amplitudes: 0.007 (MW) / 0.059 (MB) - Total: 0.023 (MW) / 0.186 (MB) - - Nuclear Rep. energy = 9.17599775237391 - SCF energy = -76.05691849951414 - One-electron energy = -41.57078924405797 - Two-electron energy = 17.64957126288536 - Reference energy = -76.05691849951413 - -*** tstop() called on n089 at Mon Oct 24 14:59:38 2022 -Module time: - user time = 1.34 seconds = 0.02 minutes - system time = 0.10 seconds = 0.00 minutes - total time = 0 seconds = 0.00 minutes -Total time: - user time = 3.58 seconds = 0.06 minutes - system time = 0.13 seconds = 0.00 minutes - total time = 1 seconds = 0.02 minutes - ************************** - * * - * CCENERGY * - * * - ************************** - - Nuclear Rep. energy (wfn) = 9.175997752373910 - SCF energy (wfn) = -76.056918499514140 - Reference energy (file100) = -76.056918499514126 - - Input parameters: - ----------------- - Wave function = CCSD_T - Reference wfn = RHF - Brueckner = No - Memory (Mbytes) = 14000.0 - Maxiter = 300 - R_Convergence = 1.0e-08 - E_Convergence = 1.0e-10 - Restart = Yes - DIIS = Yes - AO Basis = NONE - ABCD = NEW - Cache Level = 2 - Cache Type = LOW - Print Level = 1 - Num. of threads = 4 - # Amps to Print = 10 - Print MP2 Amps? = No - Analyze T2 Amps = No - Print Pair Ener = No - Local CC = No - SCS-MP2 = False - SCSN-MP2 = False - SCS-CCSD = False - -MP2 correlation energy -0.2617109429690342 - Solving CC Amplitude Equations - ------------------------------ - Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag - ---- --------------------- --------- ---------- ---------- ---------- -------- - 0 -0.261710942969034 0.000e+00 0.000000 0.000000 0.000000 0.116250 - 1 -0.262027923796444 2.912e-02 0.005707 0.009298 0.009298 0.119915 - 2 -0.266874600547018 1.004e-02 0.005905 0.009457 0.009457 0.124607 - 3 -0.267584789294051 3.226e-03 0.006493 0.010595 0.010595 0.126264 - 4 -0.267577063851203 6.558e-04 0.006531 0.010687 0.010687 0.126474 - 5 -0.267598982077506 2.070e-04 0.006552 0.010777 0.010777 0.126523 - 6 -0.267599525071695 6.176e-05 0.006557 0.010814 0.010814 0.126520 - 7 -0.267599610136129 1.982e-05 0.006560 0.010829 0.010829 0.126518 - 8 -0.267599299281224 5.099e-06 0.006561 0.010834 0.010834 0.126518 - 9 -0.267599210241628 1.048e-06 0.006561 0.010835 0.010835 0.126518 - 10 -0.267599223172958 2.348e-07 0.006561 0.010835 0.010835 0.126518 - 11 -0.267599221868339 4.564e-08 0.006561 0.010835 0.010835 0.126518 - 12 -0.267599223494903 1.012e-08 0.006561 0.010835 0.010835 0.126518 - 13 -0.267599223533926 2.445e-09 0.006561 0.010835 0.010835 0.126518 - 14 -0.267599223542734 6.143e-10 0.006561 0.010835 0.010835 0.126518 - - Iterations converged. - - - Largest TIA Amplitudes: - 3 36 -0.0075234373 - 2 0 0.0058490537 - 1 9 -0.0057827998 - 3 38 -0.0049345890 - 2 5 -0.0045597284 - 2 10 -0.0041449782 - 0 4 -0.0040238015 - 2 4 0.0038567697 - 1 20 -0.0038464915 - 2 21 -0.0037828832 - - Largest TIjAb Amplitudes: - 3 3 36 36 -0.0476501616 - 2 2 4 4 -0.0295838136 - 1 1 2 2 -0.0270765483 - 2 3 4 36 0.0259190149 - 3 2 36 4 0.0259190149 - 1 1 3 3 -0.0253231278 - 1 1 6 6 -0.0226684505 - 1 3 6 36 0.0222583093 - 3 1 36 6 0.0222583093 - 2 2 2 2 -0.0221710989 - - SCF energy (wfn) = -76.056918499514140 - Reference energy (file100) = -76.056918499514126 - - Opposite-spin MP2 correlation energy = -0.198148425145034 - Same-spin MP2 correlation energy = -0.063562517824000 - Singles MP2 correlation energy = -0.000000000000000 - MP2 correlation energy = -0.261710942969034 - * MP2 total energy = -76.318629442483157 - - Opposite-spin CCSD correlation energy = -0.210925571703044 - Same-spin CCSD correlation energy = -0.056673651839690 - Singles CCSD correlation energy = 0.000000000000000 - CCSD correlation energy = -0.267599223542734 - * CCSD total energy = -76.324517723056857 - - ************************** - * * - * CCTRIPLES * - * * - ************************** - - - Wave function = CCSD_T - Reference wfn = RHF - - Nuclear Rep. energy (wfn) = 9.175997752373910 - SCF energy (wfn) = -76.056918499514140 - Reference energy (file100) = -76.056918499514126 - CCSD energy (file100) = -0.267599223542734 - Total CCSD energy (file100) = -76.324517723056857 - - Number of ijk index combinations: 20 - Memory available in words : 1750000000 - ~Words needed per explicit thread: 186624 - Number of threads for explicit ijk threading: 4 - - MKL num_threads set to 1 for explicit threading. - - (T) energy = -0.007671250899706 - * CCSD(T) total energy = -76.332188973956562 - -Giraffe The Energy is -76.332188973957 - - Psi4 stopped on: Monday, 24 October 2022 02:59PM - Psi4 wall time for execution: 0:00:03.45 - -*** Psi4 exiting successfully. Buy a developer a beer! diff --git a/tests/ref_data/reap_test/Disps/6/timer.dat b/tests/ref_data/reap_test/Disps/6/timer.dat deleted file mode 100644 index c5a8cd3f..00000000 --- a/tests/ref_data/reap_test/Disps/6/timer.dat +++ /dev/null @@ -1,92 +0,0 @@ - -Host: n089 - -Timers On : Mon Oct 24 14:59:36 2022 -Timers Off: Mon Oct 24 14:59:41 2022 - -Wall Time: 4.57 seconds - - Time (seconds) -Module User System Wall Calls -Total PK formation time : 0.517u 0.000s 0.131w 1 calls -HF: Form core H : 0.050u 0.000s 0.006w 1 calls -HF: Form S/X : 0.000u 0.017s 0.006w 1 calls -HF: Guess : 1.267u 0.000s 0.192w 1 calls -SAD Guess : 1.217u 0.000s 0.183w 1 calls -HF: Form G : 0.250u 0.000s 0.048w 14 calls -JK: D : 0.000u 0.000s 0.000w 14 calls -JK: USO2AO : 0.000u 0.000s 0.000w 14 calls -JK: JK : 0.233u 0.000s 0.046w 14 calls -PK computes JK : 0.233u 0.000s 0.046w 14 calls -JK: AO2USO : 0.000u 0.000s 0.001w 14 calls -HF: Form F : 0.000u 0.000s 0.000w 14 calls -HF: Form D : 0.000u 0.000s 0.000w 14 calls -HF: DIIS : 0.083u 0.017s 0.008w 13 calls -DIISManager::add_entry : 0.017u 0.000s 0.002w 13 calls -DIISManager::extrapolate : 0.000u 0.017s 0.001w 13 calls -bMatrix setup : 0.000u 0.017s 0.000w 13 calls -bMatrix pseudoinverse : 0.000u 0.000s 0.000w 13 calls -New vector : 0.000u 0.000s 0.000w 13 calls -HF: Form C : 0.000u 0.000s 0.003w 13 calls -ccenergy : 10.633u 0.367s 2.068w 1 calls -F build : 0.133u 0.017s 0.027w 14 calls -Wmbej build : 0.233u 0.033s 0.041w 14 calls -C->Wmbej : 0.000u 0.000s 0.002w 14 calls -F->Wmbej : 0.117u 0.017s 0.024w 14 calls -E->Wmbej : 0.083u 0.000s 0.006w 14 calls -X->Wmbej : 0.017u 0.017s 0.008w 14 calls -Z : 0.017u 0.000s 0.006w 14 calls -T2 Build : 0.933u 0.117s 0.156w 14 calls -BT2 : 0.617u 0.083s 0.097w 14 calls -ABCD:new : 0.617u 0.083s 0.097w 14 calls -ABCD:S : 0.133u 0.000s 0.023w 14 calls -ABCD:A : 0.150u 0.017s 0.022w 14 calls -ABCD:axpy : 0.300u 0.067s 0.047w 14 calls -FT2 : 0.050u 0.017s 0.007w 14 calls -WmbejT2 : 0.033u 0.000s 0.013w 14 calls -CT2 : 0.150u 0.017s 0.018w 14 calls -cctriples : 0.933u 0.033s 0.172w 1 calls -ET_RHF : 0.333u 0.017s 0.053w 1 calls - --------------------------------------------------------------------------------------- -Total PK formation time : 0.517u 0.000s 0.131w 1 calls -HF: Form core H : 0.050u 0.000s 0.006w 1 calls -HF: Form S/X : 0.000u 0.017s 0.006w 1 calls -HF: Guess : 1.267u 0.000s 0.192w 1 calls -| SAD Guess : 1.217u 0.000s 0.183w 1 calls -HF: Form G : 0.250u 0.000s 0.048w 14 calls -| JK: D : 0.000u 0.000s 0.000w 14 calls -| JK: USO2AO : 0.000u 0.000s 0.000w 14 calls -| JK: JK : 0.233u 0.000s 0.046w 14 calls -| | PK computes JK : 0.233u 0.000s 0.046w 14 calls -| JK: AO2USO : 0.000u 0.000s 0.001w 14 calls -HF: Form F : 0.000u 0.000s 0.000w 14 calls -HF: Form D : 0.000u 0.000s 0.000w 14 calls -HF: DIIS : 0.083u 0.017s 0.008w 13 calls -| DIISManager::add_entry : 0.017u 0.000s 0.002w 13 calls -| DIISManager::extrapolate : 0.000u 0.017s 0.001w 13 calls -| | bMatrix setup : 0.000u 0.017s 0.000w 13 calls -| | bMatrix pseudoinverse : 0.000u 0.000s 0.000w 13 calls -| | New vector : 0.000u 0.000s 0.000w 13 calls -HF: Form C : 0.000u 0.000s 0.003w 13 calls -ccenergy : 10.633u 0.367s 2.068w 1 calls -| F build : 0.133u 0.017s 0.027w 14 calls -| Wmbej build : 0.233u 0.033s 0.041w 14 calls -| | C->Wmbej : 0.000u 0.000s 0.002w 14 calls -| | F->Wmbej : 0.117u 0.017s 0.024w 14 calls -| | E->Wmbej : 0.083u 0.000s 0.006w 14 calls -| | X->Wmbej : 0.017u 0.017s 0.008w 14 calls -| Z : 0.017u 0.000s 0.006w 14 calls -| T2 Build : 0.933u 0.117s 0.156w 14 calls -| | BT2 : 0.617u 0.083s 0.097w 14 calls -| | | ABCD:new : 0.617u 0.083s 0.097w 14 calls -| | | | ABCD:S : 0.133u 0.000s 0.023w 14 calls -| | | | ABCD:A : 0.150u 0.017s 0.022w 14 calls -| | | | ABCD:axpy : 0.300u 0.067s 0.047w 14 calls -| | FT2 : 0.050u 0.017s 0.007w 14 calls -| | WmbejT2 : 0.033u 0.000s 0.013w 14 calls -| | CT2 : 0.150u 0.017s 0.018w 14 calls -cctriples : 0.933u 0.033s 0.172w 1 calls -| ET_RHF : 0.333u 0.017s 0.053w 1 calls - -************************************************************************************** diff --git a/tests/ref_data/reap_test/Disps/7/ijk.dat b/tests/ref_data/reap_test/Disps/7/ijk.dat deleted file mode 100644 index c7020b85..00000000 --- a/tests/ref_data/reap_test/Disps/7/ijk.dat +++ /dev/null @@ -1,21 +0,0 @@ -Total number of IJK combinations =: 20 -Num. of IJK with (Gi,Gj,Gk)=(0,0,0) =: 10 - thread 0: first_ijk=0, last_ijk=2 - thread 1: first_ijk=3, last_ijk=5 - thread 2: first_ijk=6, last_ijk=7 - thread 3: first_ijk=8, last_ijk=9 -Num. of IJK with (Gi,Gj,Gk)=(0,0,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,1,0) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(0,1,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,0,0) =: 6 - thread 0: first_ijk=0, last_ijk=1 - thread 1: first_ijk=2, last_ijk=3 - thread 2: first_ijk=4, last_ijk=4 - thread 3: first_ijk=5, last_ijk=5 -Num. of IJK with (Gi,Gj,Gk)=(1,0,1) =: 0 -Num. of IJK with (Gi,Gj,Gk)=(1,1,0) =: 3 - thread 0: first_ijk=0, last_ijk=0 - thread 1: first_ijk=1, last_ijk=1 - thread 2: first_ijk=2, last_ijk=2 -Num. of IJK with (Gi,Gj,Gk)=(1,1,1) =: 1 - thread 0: first_ijk=0, last_ijk=0 diff --git a/tests/ref_data/reap_test/Disps/7/input.dat b/tests/ref_data/reap_test/Disps/7/input.dat deleted file mode 100644 index 1500114d..00000000 --- a/tests/ref_data/reap_test/Disps/7/input.dat +++ /dev/null @@ -1,24 +0,0 @@ -# o-Benzyne preliminary computations - -memory 14 gb - -molecule { - 0 1 - units bohr - H -0.0000000000 -1.4271169322 0.9978774440 - O 0.0000000000 0.0049723254 -0.1254971809 - H 0.0000000000 1.4221446069 0.9939633569 -} - -set { - basis cc-pvtz - reference rhf - e_convergence 10 - d_convergence 10 - r_convergence 8 - maxiter 300 - freeze_core True -} - -e, wfn = energy('ccsd(t)', return_wfn = True) -psi4.print_out('Giraffe The Energy is %.12f \n'%(e)) diff --git a/tests/ref_data/reap_test/Disps/7/output.dat b/tests/ref_data/reap_test/Disps/7/output.dat deleted file mode 100644 index 8bc470c3..00000000 --- a/tests/ref_data/reap_test/Disps/7/output.dat +++ /dev/null @@ -1,523 +0,0 @@ - - ----------------------------------------------------------------------- - Psi4: An Open-Source Ab Initio Electronic Structure Package - Psi4 1.4a2.dev629 - - Git: Rev {master} 2938fc2 dirty - - - D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, - M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, - A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, - R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, - J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, - B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, - K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, - F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, - J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 - - Additional Code Authors - E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, - J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, - P. Verma, and M. H. Lechner - - Previous Authors, Complete List of Code Contributors, - and Citations for Specific Modules - https://github.com/psi4/psi4/blob/master/codemeta.json - https://github.com/psi4/psi4/graphs/contributors - http://psicode.org/psi4manual/master/introduction.html#citing-psifour - - ----------------------------------------------------------------------- - - - Psi4 started on: Monday, 24 October 2022 02:59PM - - Process ID: 358 - Host: n083 - PSIDATADIR: /opt/psi/4/master/share/psi4 - Memory: 500.0 MiB - Threads: 4 - - ==> Input File <== - --------------------------------------------------------------------------- -# o-Benzyne preliminary computations - -memory 14 gb - -molecule { - 0 1 - units bohr - H -0.0000000000 -1.4271169322 0.9978774440 - O 0.0000000000 0.0049723254 -0.1254971809 - H 0.0000000000 1.4221446069 0.9939633569 -} - -set { - basis cc-pvtz - reference rhf - e_convergence 10 - d_convergence 10 - r_convergence 8 - maxiter 300 - freeze_core True -} - -e, wfn = energy('ccsd(t)', return_wfn = True) -psi4.print_out('Giraffe The Energy is %.12f \n'%(e)) --------------------------------------------------------------------------- - - Memory set to 13.039 GiB by Python driver. - -Scratch directory: /tmp/795504.7.gen6.q/ - -*** tstart() called on n083 -*** at Mon Oct 24 14:59:37 2022 - - => Loading Basis Set <= - - Name: CC-PVTZ - Role: ORBITAL - Keyword: BASIS - atoms 1, 3 entry H line 23 file /opt/psi/4/master/share/psi4/basis/cc-pvtz.gbs - atoms 2 entry O line 262 file /opt/psi/4/master/share/psi4/basis/cc-pvtz.gbs - - - --------------------------------------------------------- - SCF - by Justin Turney, Rob Parrish, Andy Simmonett - and Daniel G. A. Smith - RHF Reference - 4 Threads, 13351 MiB Core - --------------------------------------------------------- - - ==> Geometry <== - - Molecular point group: cs - Full point group: Cs - - Geometry (in Bohr), charge = 0, multiplicity = 1: - - Center X Y Z Mass - ------------ ----------------- ----------------- ----------------- ----------------- - H 1.431254541855 -0.997871318380 0.000000000000 1.007825032230 - O -0.000834715745 0.125503306520 0.000000000000 15.994914619570 - H -1.418006997245 -0.993957231280 0.000000000000 1.007825032230 - - Running in cs symmetry. - - Rotational constants: A = 26.74439 B = 14.71429 C = 9.49198 [cm^-1] - Rotational constants: A = 801776.73276 B = 441123.42706 C = 284562.27743 [MHz] - Nuclear repulsion = 9.175997752373910 - - Charge = 0 - Multiplicity = 1 - Electrons = 10 - Nalpha = 5 - Nbeta = 5 - - ==> Algorithm <== - - SCF Algorithm Type is PK. - DIIS enabled. - MOM disabled. - Fractional occupation disabled. - Guess Type is SAD. - Energy threshold = 1.00e-10 - Density threshold = 1.00e-10 - Integral threshold = 0.00e+00 - - ==> Primary Basis <== - - Basis Set: CC-PVTZ - Blend: CC-PVTZ - Number of shells: 22 - Number of basis function: 58 - Number of Cartesian functions: 65 - Spherical Harmonics?: true - Max angular momentum: 3 - - ==> Integral Setup <== - - Using in-core PK algorithm. - Calculation information: - Number of atoms: 3 - Number of AO shells: 22 - Number of primitives: 42 - Number of atomic orbitals: 65 - Number of basis functions: 58 - - Integral cutoff 1.00e-12 - Number of threads: 4 - - Performing in-core PK - Using 2929232 doubles for integral storage. - We computed 43467 shell quartets total. - Whereas there are 32131 unique shell quartets. - 35.28 percent of shell quartets recomputed by reordering. - - ==> DiskJK: Disk-Based J/K Matrices <== - - J tasked: Yes - K tasked: Yes - wK tasked: No - Memory [MiB]: 10013 - Schwarz Cutoff: 1E-12 - - OpenMP threads: 4 - - Minimum eigenvalue in the overlap matrix is 2.5222793325E-03. - Reciprocal condition number of the overlap matrix is 4.9300249924E-04. - Using symmetric orthogonalization. - - ==> Pre-Iterations <== - - SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). - - ------------------------- - Irrep Nso Nmo - ------------------------- - A' 40 40 - A" 18 18 - ------------------------- - Total 58 58 - ------------------------- - - ==> Iterations <== - - Total Energy Delta E RMS |[F,P]| - - @RHF iter SAD: -75.49982990581007 -7.54998e+01 0.00000e+00 - @RHF iter 1: -75.97834956930036 -4.78520e-01 1.02943e-02 DIIS - @RHF iter 2: -76.03093590716055 -5.25863e-02 6.65787e-03 DIIS - @RHF iter 3: -76.05650222756584 -2.55663e-02 4.97220e-04 DIIS - @RHF iter 4: -76.05689212343799 -3.89896e-04 1.21735e-04 DIIS - @RHF iter 5: -76.05691687700308 -2.47536e-05 2.52303e-05 DIIS - @RHF iter 6: -76.05691843886933 -1.56187e-06 4.87434e-06 DIIS - @RHF iter 7: -76.05691849826204 -5.93927e-08 7.73255e-07 DIIS - @RHF iter 8: -76.05691849948242 -1.22039e-09 1.18036e-07 DIIS - @RHF iter 9: -76.05691849951162 -2.92033e-11 3.30063e-08 DIIS - @RHF iter 10: -76.05691849951407 -2.44427e-12 4.32460e-09 DIIS - @RHF iter 11: -76.05691849951418 -1.13687e-13 6.29488e-10 DIIS - @RHF iter 12: -76.05691849951405 1.27898e-13 1.24971e-10 DIIS - @RHF iter 13: -76.05691849951405 0.00000e+00 2.20297e-11 DIIS - Energy and wave function converged. - - - ==> Post-Iterations <== - - Orbital Energies [Eh] - --------------------- - - Doubly Occupied: - - 1Ap -20.555582 2Ap -1.345254 3Ap -0.706810 - 4Ap -0.579150 1App -0.504609 - - Virtual: - - 5Ap 0.141858 6Ap 0.204047 7Ap 0.541684 - 8Ap 0.604408 9Ap 0.667983 2App 0.787191 - 10Ap 0.795795 11Ap 0.805775 3App 0.862663 - 4App 0.951103 12Ap 1.134401 13Ap 1.198550 - 14Ap 1.522148 15Ap 1.565635 5App 2.040152 - 16Ap 2.054906 6App 2.063289 17Ap 2.172471 - 18Ap 2.233642 19Ap 2.584353 20Ap 2.964785 - 7App 3.346991 21Ap 3.485406 8App 3.588102 - 22Ap 3.659063 9App 3.797567 23Ap 3.876020 - 24Ap 3.887132 10App 3.963392 11App 4.016808 - 25Ap 4.072523 26Ap 4.191261 12App 4.305846 - 27Ap 4.374883 28Ap 4.594173 13App 4.682107 - 29Ap 4.861363 30Ap 5.157623 31Ap 5.250128 - 32Ap 5.523857 14App 6.051665 33Ap 6.574661 - 15App 6.910012 16App 6.940886 17App 7.004761 - 34Ap 7.012527 35Ap 7.042028 36Ap 7.176123 - 18App 7.235497 37Ap 7.448982 38Ap 7.793290 - 39Ap 8.286717 40Ap 12.837042 - - Final Occupation by Irrep: - Ap App - DOCC [ 4, 1 ] - - @RHF Final Energy: -76.05691849951405 - - => Energetics <= - - Nuclear Repulsion Energy = 9.1759977523739096 - One-Electron Energy = -123.0830212545642723 - Two-Electron Energy = 37.8501050026763082 - Total Energy = -76.0569184995140404 - -Computation Completed - - -Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] - -Properties computed using the SCF density matrix - - Nuclear Dipole Moment: [e a0] - X: 0.0066 Y: -0.9878 Z: 0.0000 - - Electronic Dipole Moment: [e a0] - X: -0.0029 Y: 0.1846 Z: 0.0000 - - Dipole Moment: [e a0] - X: 0.0036 Y: -0.8032 Z: 0.0000 Total: 0.8032 - - Dipole Moment: [D] - X: 0.0092 Y: -2.0416 Z: 0.0000 Total: 2.0416 - - -*** tstop() called on n083 at Mon Oct 24 14:59:38 2022 -Module time: - user time = 1.62 seconds = 0.03 minutes - system time = 0.01 seconds = 0.00 minutes - total time = 1 seconds = 0.02 minutes -Total time: - user time = 1.62 seconds = 0.03 minutes - system time = 0.01 seconds = 0.00 minutes - total time = 1 seconds = 0.02 minutes - MINTS: Wrapper to libmints. - by Justin Turney - - Calculation information: - Number of threads: 4 - Number of atoms: 3 - Number of AO shells: 22 - Number of SO shells: 22 - Number of primitives: 42 - Number of atomic orbitals: 65 - Number of basis functions: 58 - - Number of irreps: 2 - Integral cutoff 0.00e+00 - Number of functions per irrep: [ 40 18 ] - - OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals - stored in file 35. - - Computing two-electron integrals...done - Computed 711555 non-zero two-electron integrals. - Stored in file 33. - - -*** tstart() called on n083 -*** at Mon Oct 24 14:59:38 2022 - - - Wfn Parameters: - -------------------- - Wavefunction = CCSD_T - Number of irreps = 2 - Number of MOs = 58 - Number of active MOs = 57 - AO-Basis = NONE - Semicanonical = false - Reference = RHF - Print Level = 1 - - IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR - ----- ----- ------ ------ ------ ------ ------ - Ap 40 1 3 0 36 0 - App 18 0 1 0 17 0 - Transforming integrals... - IWL integrals will be deleted. - (OO|OO)... - Presorting SO-basis two-electron integrals. - Sorting File: SO Ints (nn|nn) nbuckets = 1 - Transforming the one-electron integrals and constructing Fock matrices - Starting first half-transformation. - Sorting half-transformed integrals. - First half integral transformation complete. - Starting second half-transformation. - Two-electron integral transformation complete. - (OO|OV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (OO|VV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (OV|OO)... - Starting first half-transformation. - Sorting half-transformed integrals. - First half integral transformation complete. - Starting second half-transformation. - Two-electron integral transformation complete. - (OV|OV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (OV|VV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (VV|OO)... - Starting first half-transformation. - Sorting half-transformed integrals. - First half integral transformation complete. - Starting second half-transformation. - Two-electron integral transformation complete. - (VV|OV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (VV|VV)... - Starting second half-transformation. - Two-electron integral transformation complete. - Frozen core energy = -61.31169827071533 - - Size of irrep 0 of integrals: 2.512 (MW) / 20.098 (MB) - Size of irrep 1 of integrals: 1.498 (MW) / 11.985 (MB) - Total: 4.010 (MW) / 32.083 (MB) - - Size of irrep 0 of integrals: 0.198 (MW) / 1.585 (MB) - Size of irrep 1 of integrals: 0.106 (MW) / 0.852 (MB) - Total: 0.305 (MW) / 2.437 (MB) - - Size of irrep 0 of tijab amplitudes: 0.016 (MW) / 0.127 (MB) - Size of irrep 1 of tijab amplitudes: 0.007 (MW) / 0.059 (MB) - Total: 0.023 (MW) / 0.186 (MB) - - Nuclear Rep. energy = 9.17599775237391 - SCF energy = -76.05691849951405 - One-electron energy = -41.57078924405792 - Two-electron energy = 17.64957126288529 - Reference energy = -76.05691849951405 - -*** tstop() called on n083 at Mon Oct 24 14:59:38 2022 -Module time: - user time = 1.27 seconds = 0.02 minutes - system time = 0.10 seconds = 0.00 minutes - total time = 0 seconds = 0.00 minutes -Total time: - user time = 3.44 seconds = 0.06 minutes - system time = 0.12 seconds = 0.00 minutes - total time = 1 seconds = 0.02 minutes - ************************** - * * - * CCENERGY * - * * - ************************** - - Nuclear Rep. energy (wfn) = 9.175997752373910 - SCF energy (wfn) = -76.056918499514055 - Reference energy (file100) = -76.056918499514055 - - Input parameters: - ----------------- - Wave function = CCSD_T - Reference wfn = RHF - Brueckner = No - Memory (Mbytes) = 14000.0 - Maxiter = 300 - R_Convergence = 1.0e-08 - E_Convergence = 1.0e-10 - Restart = Yes - DIIS = Yes - AO Basis = NONE - ABCD = NEW - Cache Level = 2 - Cache Type = LOW - Print Level = 1 - Num. of threads = 4 - # Amps to Print = 10 - Print MP2 Amps? = No - Analyze T2 Amps = No - Print Pair Ener = No - Local CC = No - SCS-MP2 = False - SCSN-MP2 = False - SCS-CCSD = False - -MP2 correlation energy -0.2617109429690334 - Solving CC Amplitude Equations - ------------------------------ - Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag - ---- --------------------- --------- ---------- ---------- ---------- -------- - 0 -0.261710942969033 0.000e+00 0.000000 0.000000 0.000000 0.116250 - 1 -0.262027923796443 2.912e-02 0.005707 0.009298 0.009298 0.119915 - 2 -0.266874600547017 1.004e-02 0.005905 0.009457 0.009457 0.124607 - 3 -0.267584789294050 3.226e-03 0.006493 0.010595 0.010595 0.126264 - 4 -0.267577063851202 6.558e-04 0.006531 0.010687 0.010687 0.126474 - 5 -0.267598982077505 2.070e-04 0.006552 0.010777 0.010777 0.126523 - 6 -0.267599525071694 6.176e-05 0.006557 0.010814 0.010814 0.126520 - 7 -0.267599610136129 1.982e-05 0.006560 0.010829 0.010829 0.126518 - 8 -0.267599299281224 5.099e-06 0.006561 0.010834 0.010834 0.126518 - 9 -0.267599210241626 1.048e-06 0.006561 0.010835 0.010835 0.126518 - 10 -0.267599223172957 2.348e-07 0.006561 0.010835 0.010835 0.126518 - 11 -0.267599221868338 4.564e-08 0.006561 0.010835 0.010835 0.126518 - 12 -0.267599223494902 1.012e-08 0.006561 0.010835 0.010835 0.126518 - 13 -0.267599223533925 2.445e-09 0.006561 0.010835 0.010835 0.126518 - 14 -0.267599223542733 6.143e-10 0.006561 0.010835 0.010835 0.126518 - - Iterations converged. - - - Largest TIA Amplitudes: - 3 36 -0.0075234373 - 2 0 0.0058490537 - 1 9 -0.0057827998 - 3 38 -0.0049345890 - 2 5 -0.0045597284 - 2 10 -0.0041449782 - 0 4 -0.0040238015 - 2 4 0.0038567697 - 1 20 -0.0038464915 - 2 21 -0.0037828832 - - Largest TIjAb Amplitudes: - 3 3 36 36 -0.0476501616 - 2 2 4 4 -0.0295838136 - 1 1 2 2 -0.0270765483 - 2 3 4 36 0.0259190149 - 3 2 36 4 0.0259190149 - 1 1 3 3 -0.0253231278 - 1 1 6 6 -0.0226684505 - 1 3 6 36 0.0222583093 - 3 1 36 6 0.0222583093 - 2 2 2 2 -0.0221710989 - - SCF energy (wfn) = -76.056918499514055 - Reference energy (file100) = -76.056918499514055 - - Opposite-spin MP2 correlation energy = -0.198148425145033 - Same-spin MP2 correlation energy = -0.063562517824000 - Singles MP2 correlation energy = -0.000000000000000 - MP2 correlation energy = -0.261710942969033 - * MP2 total energy = -76.318629442483086 - - Opposite-spin CCSD correlation energy = -0.210925571703043 - Same-spin CCSD correlation energy = -0.056673651839690 - Singles CCSD correlation energy = 0.000000000000000 - CCSD correlation energy = -0.267599223542733 - * CCSD total energy = -76.324517723056786 - - ************************** - * * - * CCTRIPLES * - * * - ************************** - - - Wave function = CCSD_T - Reference wfn = RHF - - Nuclear Rep. energy (wfn) = 9.175997752373910 - SCF energy (wfn) = -76.056918499514055 - Reference energy (file100) = -76.056918499514055 - CCSD energy (file100) = -0.267599223542733 - Total CCSD energy (file100) = -76.324517723056786 - - Number of ijk index combinations: 20 - Memory available in words : 1750000000 - ~Words needed per explicit thread: 186624 - Number of threads for explicit ijk threading: 4 - - MKL num_threads set to 1 for explicit threading. - - (T) energy = -0.007671250899706 - * CCSD(T) total energy = -76.332188973956491 - -Giraffe The Energy is -76.332188973956 - - Psi4 stopped on: Monday, 24 October 2022 02:59PM - Psi4 wall time for execution: 0:00:03.37 - -*** Psi4 exiting successfully. Buy a developer a beer! diff --git a/tests/ref_data/reap_test/Disps/7/timer.dat b/tests/ref_data/reap_test/Disps/7/timer.dat deleted file mode 100644 index 30ddb225..00000000 --- a/tests/ref_data/reap_test/Disps/7/timer.dat +++ /dev/null @@ -1,92 +0,0 @@ - -Host: n083 - -Timers On : Mon Oct 24 14:59:36 2022 -Timers Off: Mon Oct 24 14:59:40 2022 - -Wall Time: 4.47 seconds - - Time (seconds) -Module User System Wall Calls -Total PK formation time : 0.400u 0.000s 0.188w 1 calls -HF: Form core H : 0.050u 0.000s 0.007w 1 calls -HF: Form S/X : 0.000u 0.000s 0.007w 1 calls -HF: Guess : 1.250u 0.017s 0.187w 1 calls -SAD Guess : 1.183u 0.017s 0.178w 1 calls -HF: Form G : 0.450u 0.000s 0.048w 14 calls -JK: D : 0.000u 0.000s 0.000w 14 calls -JK: USO2AO : 0.000u 0.000s 0.000w 14 calls -JK: JK : 0.450u 0.000s 0.046w 14 calls -PK computes JK : 0.450u 0.000s 0.046w 14 calls -JK: AO2USO : 0.000u 0.000s 0.001w 14 calls -HF: Form F : 0.000u 0.000s 0.000w 14 calls -HF: Form D : 0.000u 0.000s 0.000w 14 calls -HF: DIIS : 0.000u 0.000s 0.007w 13 calls -DIISManager::add_entry : 0.000u 0.000s 0.001w 13 calls -DIISManager::extrapolate : 0.000u 0.000s 0.001w 13 calls -bMatrix setup : 0.000u 0.000s 0.001w 13 calls -bMatrix pseudoinverse : 0.000u 0.000s 0.000w 13 calls -New vector : 0.000u 0.000s 0.000w 13 calls -HF: Form C : 0.000u 0.000s 0.003w 13 calls -ccenergy : 10.100u 0.367s 1.978w 1 calls -F build : 0.133u 0.000s 0.021w 14 calls -Wmbej build : 0.200u 0.000s 0.034w 14 calls -C->Wmbej : 0.000u 0.000s 0.002w 14 calls -F->Wmbej : 0.100u 0.000s 0.020w 14 calls -E->Wmbej : 0.067u 0.000s 0.005w 14 calls -X->Wmbej : 0.033u 0.000s 0.006w 14 calls -Z : 0.033u 0.000s 0.005w 14 calls -T2 Build : 0.750u 0.117s 0.133w 14 calls -BT2 : 0.467u 0.100s 0.083w 14 calls -ABCD:new : 0.467u 0.100s 0.083w 14 calls -ABCD:S : 0.117u 0.000s 0.020w 14 calls -ABCD:A : 0.117u 0.033s 0.019w 14 calls -ABCD:axpy : 0.233u 0.067s 0.040w 14 calls -FT2 : 0.033u 0.000s 0.007w 14 calls -WmbejT2 : 0.083u 0.000s 0.011w 14 calls -CT2 : 0.083u 0.017s 0.016w 14 calls -cctriples : 0.800u 0.017s 0.151w 1 calls -ET_RHF : 0.233u 0.017s 0.037w 1 calls - --------------------------------------------------------------------------------------- -Total PK formation time : 0.400u 0.000s 0.188w 1 calls -HF: Form core H : 0.050u 0.000s 0.007w 1 calls -HF: Form S/X : 0.000u 0.000s 0.007w 1 calls -HF: Guess : 1.250u 0.017s 0.187w 1 calls -| SAD Guess : 1.183u 0.017s 0.178w 1 calls -HF: Form G : 0.450u 0.000s 0.048w 14 calls -| JK: D : 0.000u 0.000s 0.000w 14 calls -| JK: USO2AO : 0.000u 0.000s 0.000w 14 calls -| JK: JK : 0.450u 0.000s 0.046w 14 calls -| | PK computes JK : 0.450u 0.000s 0.046w 14 calls -| JK: AO2USO : 0.000u 0.000s 0.001w 14 calls -HF: Form F : 0.000u 0.000s 0.000w 14 calls -HF: Form D : 0.000u 0.000s 0.000w 14 calls -HF: DIIS : 0.000u 0.000s 0.007w 13 calls -| DIISManager::add_entry : 0.000u 0.000s 0.001w 13 calls -| DIISManager::extrapolate : 0.000u 0.000s 0.001w 13 calls -| | bMatrix setup : 0.000u 0.000s 0.001w 13 calls -| | bMatrix pseudoinverse : 0.000u 0.000s 0.000w 13 calls -| | New vector : 0.000u 0.000s 0.000w 13 calls -HF: Form C : 0.000u 0.000s 0.003w 13 calls -ccenergy : 10.100u 0.367s 1.978w 1 calls -| F build : 0.133u 0.000s 0.021w 14 calls -| Wmbej build : 0.200u 0.000s 0.034w 14 calls -| | C->Wmbej : 0.000u 0.000s 0.002w 14 calls -| | F->Wmbej : 0.100u 0.000s 0.020w 14 calls -| | E->Wmbej : 0.067u 0.000s 0.005w 14 calls -| | X->Wmbej : 0.033u 0.000s 0.006w 14 calls -| Z : 0.033u 0.000s 0.005w 14 calls -| T2 Build : 0.750u 0.117s 0.133w 14 calls -| | BT2 : 0.467u 0.100s 0.083w 14 calls -| | | ABCD:new : 0.467u 0.100s 0.083w 14 calls -| | | | ABCD:S : 0.117u 0.000s 0.020w 14 calls -| | | | ABCD:A : 0.117u 0.033s 0.019w 14 calls -| | | | ABCD:axpy : 0.233u 0.067s 0.040w 14 calls -| | FT2 : 0.033u 0.000s 0.007w 14 calls -| | WmbejT2 : 0.083u 0.000s 0.011w 14 calls -| | CT2 : 0.083u 0.017s 0.016w 14 calls -cctriples : 0.800u 0.017s 0.151w 1 calls -| ET_RHF : 0.233u 0.017s 0.037w 1 calls - -************************************************************************************** diff --git a/tests/ref_data/reap_test/fc.dat b/tests/ref_data/reap_test/fc.dat deleted file mode 100644 index 83f4e8e2..00000000 --- a/tests/ref_data/reap_test/fc.dat +++ /dev/null @@ -1,28 +0,0 @@ - 3 9 - -0.0036590558 0.0000000000 0.0000000000 - 0.0049497814 0.0000000000 0.0000000000 - -0.0012907256 0.0000000000 0.0000000000 - 0.0000000000 0.3840603007 -0.2475778580 - 0.0000000000 -0.3518414663 0.2142987497 - 0.0000000000 -0.0322188344 0.0332791084 - 0.0000000000 -0.2475778580 0.2296372515 - 0.0000000000 0.2808569579 -0.2405594198 - 0.0000000000 -0.0332791084 0.0109221683 - 0.0049497814 0.0000000000 0.0000000000 - -0.0098995628 0.0000000000 0.0000000000 - 0.0049497814 0.0000000000 0.0000000000 - 0.0000000000 -0.3518414663 0.2808569579 - 0.0000000000 0.7036829326 0.0000000000 - 0.0000000000 -0.3518414663 -0.2808569579 - 0.0000000000 0.2142987497 -0.2405594198 - 0.0000000000 0.0000000000 0.4811188396 - 0.0000000000 -0.2142987497 -0.2405594198 - -0.0012907256 0.0000000000 0.0000000000 - 0.0049497814 0.0000000000 0.0000000000 - -0.0036590558 0.0000000000 0.0000000000 - 0.0000000000 -0.0322188344 -0.0332791084 - 0.0000000000 -0.3518414663 -0.2142987497 - 0.0000000000 0.3840603007 0.2475778580 - 0.0000000000 0.0332791084 0.0109221683 - 0.0000000000 -0.2808569579 -0.2405594198 - 0.0000000000 0.2475778580 0.2296372515 diff --git a/tests/ref_data/reap_test/main.py b/tests/ref_data/reap_test/main.py deleted file mode 100644 index 7711a049..00000000 --- a/tests/ref_data/reap_test/main.py +++ /dev/null @@ -1,24 +0,0 @@ -from concordantmodes.options import Options - -options_kwargs = { - "queue": "gen3.q,gen4.q,gen6.q,debug.q", - "program": "psi4@master", - "energy_regex": r"Giraffe The Energy is\s+(\-\d+\.\d+)", - "cart_insert": 7, - "coords": "Redundant", - "success_regex": r"beer", - "calc" : False, - "gen_disps" : False, - "off_diag": False, - "off_diag_bands": 3, - "off_diag_limit": False, - "printout_rel_e": False, - "mode_coupling_check": False, -} -options_obj = Options(**options_kwargs) - -# 3. call Concordant Modes Program -from concordantmodes.cma import ConcordantModes - -CMA_obj = ConcordantModes(options_obj) -CMA_obj.run() diff --git a/tests/ref_data/reap_test/template.dat b/tests/ref_data/reap_test/template.dat deleted file mode 100644 index 61774f2e..00000000 --- a/tests/ref_data/reap_test/template.dat +++ /dev/null @@ -1,21 +0,0 @@ -# o-Benzyne preliminary computations - -memory 14 gb - -molecule { - 0 1 - units bohr -} - -set { - basis cc-pvtz - reference rhf - e_convergence 10 - d_convergence 10 - r_convergence 8 - maxiter 300 - freeze_core True -} - -e, wfn = energy('ccsd(t)', return_wfn = True) -psi4.print_out('Giraffe The Energy is %.12f \n'%(e)) diff --git a/tests/ref_data/reap_test/zmat b/tests/ref_data/reap_test/zmat deleted file mode 100644 index b3d3a44a..00000000 --- a/tests/ref_data/reap_test/zmat +++ /dev/null @@ -1,11 +0,0 @@ -ZMAT begin -1 2 -2 3 -ZMAT end - -cart begin - H -0.00000000 -1.42462540 0.99592408 - O 0.00000000 0.00000000 -0.12550454 - H -0.00000000 1.42462540 0.99592408 -cart end - diff --git a/tests/test_f_convert.py b/tests/test_f_convert.py deleted file mode 100644 index ff8fb59a..00000000 --- a/tests/test_f_convert.py +++ /dev/null @@ -1,58 +0,0 @@ -import numpy as np -import os -import re -from numpy.linalg import inv -from numpy import linalg as LA - -from suite_execute import execute_suite - -from concordantmodes.f_convert import FcConv -from concordantmodes.f_read import FcRead -from concordantmodes.options import Options -from concordantmodes.s_vectors import SVectors -from concordantmodes.ted import TED -from concordantmodes.zmat import Zmat - -np.set_printoptions(precision=9) - -suite = execute_suite("./ref_data/f_conv_test/","Redundant") -suite.run() - -def test_f_convert2int(): - errors = [] - - FCint = FcConv(suite.FC.fc_mat, suite.s_vec, suite.ZMAT, "internal", False, suite.TED_obj, suite.options.units) - FCint.run() - - FCintR = FcRead(suite.path + "/fc_int.dat") - FCintR.run() - - if np.setdiff1d(FCint.F.round(decimals=10), FCintR.fc_mat).size: - errors.append( - "Transformed internal force constants do not match the reference." - ) - - assert not errors, "errors occured:\n{}".format("\n".join(errors)) - - -def test_f_convert2cart(): - errors = [] - - FCint = FcConv(suite.FC.fc_mat, suite.s_vec, suite.ZMAT, "internal", False, suite.TED_obj, suite.options.units) - FCint.run() - FCcart = FcConv(FCint.F, suite.s_vec, suite.ZMAT, "cartesian", False, suite.TED_obj, suite.options.units) - FCcart.run() - - FCintC = FcRead(suite.path + "/fc_cart.dat") - FCintC.run() - - if np.setdiff1d(FCcart.F.round(decimals=10), FCintC.fc_mat).size: - errors.append( - "Transformed internal force constants do not match the reference." - ) - - assert not errors, "errors occured:\n{}".format("\n".join(errors)) - - -# test_f_convert2int() -# test_f_convert2cart() diff --git a/tests/test_g_matrix.py b/tests/test_g_matrix.py deleted file mode 100644 index 8bc264d4..00000000 --- a/tests/test_g_matrix.py +++ /dev/null @@ -1,43 +0,0 @@ -import os -import shutil -import numpy as np -from concordantmodes.ted import TED -from numpy.linalg import inv -from numpy import linalg as LA - -from suite_execute import execute_suite - -from concordantmodes.g_matrix import GMatrix -from concordantmodes.options import Options -from concordantmodes.s_vectors import SVectors -from concordantmodes.zmat import Zmat - -suite = execute_suite("./ref_data/s_vec_test/","Custom",s_vec_bool=True) -suite.run() - -def test_compute_G(): - errors = [] - suite.s_vec.run(suite.ZMAT.cartesians_init, True) - - g_mat = GMatrix(suite.ZMAT, suite.s_vec, suite.options) - g_mat.run() - - - G_ref = [[ 8.00121376e-05, -1.32715756e-05, -1.73338728e-05, -1.73338729e-05, -1.02628585e-05, -1.80496698e-05, -2.12604120e-05, -2.04478488e-05, -2.04478488e-05, 0.00000000e+00, 0.00000000e+00, 5.00626441e-05], - [-1.32715756e-05, 5.90035575e-04, -1.42964000e-05, -1.42962793e-05, 0.00000000e+00, -1.62927551e-05, -1.62927552e-05, 1.75444777e-05, 1.75444053e-05, 2.59451267e-05, -2.59456007e-05, -3.20145289e-05], - [-1.73338728e-05, -1.42964000e-05, 5.90035575e-04, -1.47211823e-05, 0.00000000e+00, 7.52213196e-06, 1.84338806e-05, -1.57546251e-05, 2.05416834e-05, 4.34117245e-06, 2.83001423e-05, -1.09112087e-05], - [-1.73338729e-05, -1.42962793e-05, -1.47211823e-05, 5.90035575e-04, 0.00000000e+00, 7.52323926e-06, 1.84338159e-05, 2.05416834e-05, -1.57546251e-05, -2.82999534e-05, -4.34098373e-06, -1.09111166e-05], - [-1.02628585e-05, 0.00000000e+00, 0.00000000e+00, 0.00000000e+00, 5.78617728e-04, -1.21882934e-05, -1.21882934e-05, 5.81936740e-06, 5.82022404e-06, 4.38837729e-06, -4.38818656e-06, 0.00000000e+00], - [-1.80496698e-05, -1.62927551e-05, 7.52213196e-06, 7.52323926e-06, -1.21882934e-05, 1.91331520e-04, 1.56088852e-05, -7.79557410e-06, -7.79672166e-06, -1.25700962e-05, 1.25695499e-05, 6.80353003e-06], - [-2.12604120e-05, -1.62927552e-05, 1.84338806e-05, 1.84338159e-05, -1.21882934e-05, 1.56088852e-05, 1.55264109e-04, 1.00850854e-06, 1.00856159e-06, -1.56356767e-05, 1.56366743e-05, -1.42465168e-04], - [-2.04478488e-05, 1.75444777e-05, -1.57546251e-05, 2.05416834e-05, 5.81936740e-06, -7.79557410e-06, 1.00850854e-06, 1.55208823e-04, -1.12229743e-06, -1.04056524e-05, -2.64304905e-05, -1.16816043e-04], - [-2.04478488e-05, 1.75444053e-05, 2.05416834e-05, -1.57546251e-05, 5.82022404e-06, -7.79672166e-06, 1.00856159e-06, -1.12229743e-06, 1.55208824e-04, 2.64300382e-05, 1.04052001e-05, -1.16815711e-04], - [ 0.00000000e+00, 2.59451267e-05, 4.34117245e-06, -2.82999534e-05, 4.38837729e-06, -1.25700962e-05, -1.56356767e-05, -1.04056524e-05, 2.64300382e-05, 3.76136297e-04, 1.94198975e-04, -7.83770679e-05], - [ 0.00000000e+00, -2.59456007e-05, 2.83001423e-05, -4.34098373e-06, -4.38818656e-06, 1.25695499e-05, 1.56366743e-05, -2.64304905e-05, 1.04052001e-05, 1.94198975e-04, 3.76137316e-04, 7.83768965e-05], - [ 5.00626441e-05, -3.20145289e-05, -1.09112087e-05, -1.09111166e-05, 0.00000000e+00, 6.80353003e-06, -1.42465168e-04, -1.16816043e-04, -1.16815711e-04, -7.83770679e-05, 7.83768965e-05, 3.78284543e-04]] - G_ref = np.array(G_ref) - - assert np.sum(abs(G_ref - g_mat.G)) < 1.0e-8 - - -test_compute_G() diff --git a/tests/test_s_vectors.py b/tests/test_s_vectors.py deleted file mode 100644 index 37cdca1b..00000000 --- a/tests/test_s_vectors.py +++ /dev/null @@ -1,251 +0,0 @@ -import os -import shutil -import numpy as np -from concordantmodes.ted import TED -from numpy.linalg import inv -from numpy import linalg as LA - -from suite_execute import execute_suite - -from concordantmodes.options import Options -from concordantmodes.s_vectors import SVectors -from concordantmodes.zmat import Zmat - -suite = execute_suite("./ref_data/s_vec_test/","Custom",s_vec_bool=True) -suite.run() - -# B-tensor ran on INTDER -B_ref_INTDER = [ - -0.9985411814, - -0.0539954540, - 0.0000000186, - 0.9985411814, - 0.0539954540, - -0.0000000186, - 0.0000000000, - 0.0000000000, - 0.0000000000, - 0.0000000000, - 0.0000000000, - 0.0000000000, - 0.0000000000, - 0.0000000000, - 0.0000000000, - 0.0000000000, - 0.0000000000, - 0.0000000000, - 0.3415577087, - -0.9398608036, - 0.0000390060, - 0.0000000000, - 0.0000000000, - 0.0000000000, - -0.3415577087, - 0.9398608036, - -0.0000390060, - 0.0000000000, - 0.0000000000, - 0.0000000000, - 0.0000000000, - 0.0000000000, - 0.0000000000, - 0.0000000000, - 0.0000000000, - 0.0000000000, - 0.3547641089, - 0.4616317820, - -0.8130427571, - 0.0000000000, - 0.0000000000, - 0.0000000000, - 0.0000000000, - 0.0000000000, - 0.0000000000, - -0.3547641089, - -0.4616317820, - 0.8130427571, - 0.0000000000, - 0.0000000000, - 0.0000000000, - 0.0000000000, - 0.0000000000, - 0.0000000000, - 0.3547607114, - 0.4616952226, - 0.8130082159, - 0.0000000000, - 0.0000000000, - 0.0000000000, - 0.0000000000, - 0.0000000000, - 0.0000000000, - 0.0000000000, - 0.0000000000, - 0.0000000000, - -0.3547607114, - -0.4616952226, - -0.8130082159, - 0.0000000000, - 0.0000000000, - 0.0000000000, - 0.0000000000, - 0.0000000000, - 0.0000000000, - -0.3503184562, - 0.9366306525, - 0.0000008880, - 0.0000000000, - 0.0000000000, - 0.0000000000, - 0.0000000000, - 0.0000000000, - 0.0000000000, - 0.0000000000, - 0.0000000000, - 0.0000000000, - 0.3503184562, - -0.9366306525, - -0.0000008880, - -0.0380023722, - 0.7027801558, - 0.0000006509, - -0.9382188310, - -1.0679062637, - -0.0000009208, - 0.0000000000, - 0.0000000000, - 0.0000000000, - 0.0000000000, - 0.0000000000, - 0.0000000000, - 0.0000000000, - 0.0000000000, - 0.0000000000, - 0.9762212031, - 0.3651261079, - 0.0000002699, - 0.8251633666, - 1.0164658738, - -0.0000395779, - 0.0380023721, - -0.7027801552, - 0.0000286922, - -0.8631657387, - -0.3136857186, - 0.0000108857, - 0.0000000000, - 0.0000000000, - 0.0000000000, - 0.0000000000, - 0.0000000000, - 0.0000000000, - 0.0000000000, - 0.0000000000, - 0.0000000000, - 0.8710959025, - -0.4550382470, - 0.9227364964, - -0.0181444829, - 0.3355468016, - -0.6184037915, - 0.0000000000, - 0.0000000000, - 0.0000000000, - -0.8529514196, - 0.1194914454, - -0.3043327049, - 0.0000000000, - 0.0000000000, - 0.0000000000, - 0.0000000000, - 0.0000000000, - 0.0000000000, - 0.8710997622, - -0.4551102486, - -0.9226973463, - -0.0181470691, - 0.3355950550, - 0.6183775308, - 0.0000000000, - 0.0000000000, - 0.0000000000, - 0.0000000000, - 0.0000000000, - 0.0000000000, - -0.8529526931, - 0.1195151936, - 0.3043198155, - 0.0000000000, - 0.0000000000, - 0.0000000000, - 0.0605180559, - -1.1191643373, - -0.8297518682, - -0.0136825993, - 0.2530336329, - 1.4507337555, - 0.0000000000, - 0.0000000000, - 0.0000000000, - -0.0468353818, - 0.8661296968, - 0.4713374292, - 0.0000000000, - 0.0000000000, - 0.0000000000, - -0.0000000749, - 0.0000010076, - -1.0923193164, - -0.0605155392, - 1.1191172225, - -0.8298394512, - 0.0136822035, - -0.2530253119, - 1.4507535579, - 0.0000000000, - 0.0000000000, - 0.0000000000, - 0.0000000000, - 0.0000000000, - 0.0000000000, - 0.0468334106, - -0.8660929182, - 0.4714052098, - -0.0000000749, - 0.0000010076, - -1.0923193164, - -2.1071998375, - 0.6422844466, - -0.0000271200, - 0.0000000000, - 0.0000000000, - 0.0000000000, - 0.8631657387, - 0.3136857185, - -0.0000127766, - 0.6220183952, - -0.4779861168, - 0.0000199483, - 0.6220157036, - -0.4779840484, - 0.0000199482, - 0.0000000000, - 0.0000000000, - 0.0000000000 -] -B_ref_INTDER = np.array(B_ref_INTDER) -B_ref_INTDER = B_ref_INTDER.reshape((12,18)) -B_ref_INTDER[5:] *= 0.529177210903 - - -def test_compute_B(): - errors = [] - s_vec = SVectors(suite.ZMAT, suite.options, suite.ZMAT.variable_dictionary_init) - s_vec.run(suite.ZMAT.cartesians_init, True) - - - B_diff = s_vec.B - B_ref_INTDER - - assert abs(np.sum(B_diff)) < 1.0e-8 - -test_compute_B() diff --git a/tests/test_zmat.py b/tests/test_zmat.py deleted file mode 100644 index 22b34437..00000000 --- a/tests/test_zmat.py +++ /dev/null @@ -1,313 +0,0 @@ -import pytest -import numpy as np -import os -import shutil -import re - -from concordantmodes.int2cart import Int2Cart -from concordantmodes.transf_disp import TransfDisp -from concordantmodes.options import Options -from concordantmodes.zmat import Zmat - -coord1 = "Redundant" -coord2 = "ZMAT" -coord3 = "Custom" -file1 = "zmat_red" -file2 = "zmat_zmat" -file3 = "zmat_custom" -# ZMAT read data -ref_Red = ["1 2\n", "1 3\n", "1 4\n", "1 5\n", "2 6\n"] -ref_ZMAT = ["C\n", "O 1\n", "H 1 2\n", "H 1 2 3\n", "H 1 2 4\n", "H 2 1 3\n"] -ref_Custom = [ - "1 2\n", - "1 3\n", - "1 4\n", - "1 5\n", - "2 6\n", - "2 1 3\n", - "2 1 4\n", - "2 1 5\n", - "3 1 4\n", - "4 1 5\n", - "5 1 3\n", - "6 2 1\n", - "6 2 1 4 T\n", - "4 1 3 5 O\n", - "3 1 2 6 Lx\n", - "3 1 2 6 Ly\n", - "5 1 2 4 L\n", - ] -zmat_read = [(coord1,ref_Red,file1),(coord2,ref_ZMAT,file2),(coord2,ref_Custom,file3)] - -@pytest.mark.parametrize( - "option, expected, file_name",zmat_read -) - -def test_zmat_read(option, expected, file_name): - os.chdir("./ref_data/zmat_test/") - options = Options() - - options.coords = option - ZMAT = Zmat(options) - - output_test = ZMAT.zmat_read(file_name) - - os.chdir("../../") - assert expected == output_test - - -def test_zmat_process(): - os.chdir("./ref_data/zmat_test/") - options = Options() - errors = [] - - options.coords = "ZMAT" - ZMAT = Zmat(options) - output_test_zmat = ZMAT.zmat_read("zmat_zmat") - ZMAT.zmat_process(output_test_zmat) - ref_bond_indices = [["2", "1"], ["3", "1"], ["4", "1"], ["5", "1"], ["6", "2"]] - ref_angle_indices = [ - ["3", "1", "2"], - ["4", "1", "2"], - ["5", "1", "2"], - ["6", "2", "1"], - ] - ref_torsion_indices = [ - ["4", "1", "2", "3"], - ["5", "1", "2", "4"], - ["6", "2", "1", "3"], - ] - ref_bond_variables = ["R1", "R2", "R3", "R4", "R5"] - ref_angle_variables = ["A2", "A3", "A4", "A5"] - ref_torsion_variables = ["D3", "D4", "D5"] - if not ref_bond_indices == ZMAT.bond_indices: - errors.append("ZMAT bond indices") - if not ref_angle_indices == ZMAT.angle_indices: - errors.append("ZMAT angle indices") - if not ref_torsion_indices == ZMAT.torsion_indices: - errors.append("ZMAT torsion indices") - if not ref_bond_variables == ZMAT.bond_variables: - errors.append("ZMAT bond variables") - if not ref_angle_variables == ZMAT.angle_variables: - errors.append("ZMAT angle variables") - if not ref_torsion_variables == ZMAT.torsion_variables: - errors.append("ZMAT torsion variables") - - options.coords = "Redundant" - ZMAT = Zmat(options) - output_test_red = ZMAT.zmat_read("zmat_red") - ZMAT.zmat_process(output_test_red) - ref_bond_indices = np.array( - [["1", "2"], ["1", "3"], ["1", "4"], ["1", "5"], ["2", "6"]] - ) - ref_angle_indices = np.array( - [ - ["2", "1", "3"], - ["2", "1", "4"], - ["2", "1", "5"], - ["1", "2", "6"], - ["3", "1", "4"], - ["3", "1", "5"], - ["4", "1", "5"], - ] - ) - ref_torsion_indices = np.array( - [ - ["3", "1", "2", "4"], - ["3", "1", "2", "5"], - ["3", "1", "2", "6"], - ["2", "1", "3", "4"], - ["2", "1", "3", "5"], - ["4", "1", "2", "5"], - ["4", "1", "2", "6"], - ["2", "1", "4", "3"], - ["2", "1", "4", "5"], - ["5", "1", "2", "6"], - ["2", "1", "5", "3"], - ["2", "1", "5", "4"], - ["4", "1", "3", "5"], - ["3", "1", "4", "5"], - ["3", "1", "5", "4"], - ] - ) - ref_bond_variables = ["R1", "R2", "R3", "R4", "R5"] - ref_angle_variables = ["A1", "A2", "A3", "A4", "A5", "A6", "A7"] - ref_torsion_variables = [ - "D1", - "D2", - "D3", - "D4", - "D5", - "D6", - "D7", - "D8", - "D9", - "D10", - "D11", - "D12", - "D13", - "D14", - "D15", - ] - # print(np.setdiff1d(ref_bond_indices,ZMAT.bond_indices)) - if np.setdiff1d(ref_bond_indices, ZMAT.bond_indices).size: - errors.append("Redundant bond indices") - if np.setdiff1d(ref_angle_indices, ZMAT.angle_indices).size: - errors.append("Redundant angle indices") - if np.setdiff1d(ref_torsion_indices, ZMAT.torsion_indices).size: - errors.append("Redundant torsion indices") - if np.setdiff1d(ref_bond_variables, ZMAT.bond_variables).size: - errors.append("Redundant bond variables") - if np.setdiff1d(ref_angle_variables, ZMAT.angle_variables).size: - errors.append("Redundant angle variables") - if np.setdiff1d(ref_torsion_variables, ZMAT.torsion_variables).size: - errors.append("Redundant torsion variables") - - options.coords = "Custom" - ZMAT = Zmat(options) - output_test_red = ZMAT.zmat_read("zmat_custom") - ZMAT.zmat_process(output_test_red) - ref_bond_indices = [("1", "2"), ("1", "3"), ("1", "4"), ("1", "5"), ("2", "6")] - ref_angle_indices = [ - ("2", "1", "3"), - ("2", "1", "4"), - ("2", "1", "5"), - ("3", "1", "4"), - ("4", "1", "5"), - ("5", "1", "3"), - ("6", "2", "1"), - ] - ref_torsion_indices = [("6", "2", "1", "4")] - ref_oop_indices = [("4", "1", "3", "5")] - ref_lin_indices = [("5", "1", "2", "4")] - ref_linx_indices = [("3", "1", "2", "6")] - ref_liny_indices = [("3", "1", "2", "6")] - ref_bond_variables = ["R1", "R2", "R3", "R4", "R5"] - ref_angle_variables = ["A1", "A2", "A3", "A4", "A5", "A6", "A7"] - ref_torsion_variables = ["D1"] - ref_oop_variables = ["O1"] - ref_lin_variables = ["L1"] - ref_linx_variables = ["Lx1"] - ref_liny_variables = ["Ly1"] - - if np.setdiff1d(ref_bond_indices, ZMAT.bond_indices).size: - errors.append("Redundant bond indices") - if np.setdiff1d(ref_angle_indices, ZMAT.angle_indices).size: - errors.append("Redundant angle indices") - if np.setdiff1d(ref_torsion_indices, ZMAT.torsion_indices).size: - errors.append("Redundant torsion indices") - if np.setdiff1d(ref_oop_indices, ZMAT.oop_indices).size: - errors.append("Redundant out-of-plane indices") - if np.setdiff1d(ref_lin_indices, ZMAT.lin_indices).size: - errors.append("Redundant lin indices") - if np.setdiff1d(ref_linx_indices, ZMAT.linx_indices).size: - errors.append("Redundant linx indices") - if np.setdiff1d(ref_liny_indices, ZMAT.liny_indices).size: - errors.append("Redundant liny indices") - if not ref_bond_variables == ZMAT.bond_variables: - errors.append("Redundant bond variables") - if not ref_angle_variables == ZMAT.angle_variables: - errors.append("Redundant angle variables") - if not ref_torsion_variables == ZMAT.torsion_variables: - errors.append("Redundant torsion variables") - if not ref_oop_variables == ZMAT.oop_variables: - errors.append("Redundant out-of-plane variables") - if not ref_lin_variables == ZMAT.lin_variables: - errors.append("Redundant lin variables") - if not ref_linx_variables == ZMAT.linx_variables: - errors.append("Redundant linx variables") - if not ref_linx_variables == ZMAT.linx_variables: - errors.append("Redundant linx variables") - - os.chdir("../../") - - assert not errors, "errors occured:\n{}".format("\n".join(errors)) - - -# Only need to test the Custom internal coordinates -def test_zmat_calc(): - os.chdir("./ref_data/zmat_test/") - options = Options() - errors = [] - - options.coords = "Custom" - ZMAT = Zmat(options) - output_test_red = ZMAT.zmat_read("zmat_custom") - ZMAT.zmat_process(output_test_red) - - ZMAT.zmat_calc() - - var_dict_ref = { - "R1": 2.685006407296404, - "R2": 2.0576342503795035, - "R3": 2.068739344106188, - "R4": 2.068739340043222, - "R5": 1.8130883453288267, - "A1": 106.8765896566676, - "A2": 112.2824413394013, - "A3": 112.28244150454864, - "A4": 108.22376477570377, - "A5": 108.7851835780631, - "A6": 108.22360552816234, - "A7": 107.41157765289944, - "D1": 61.480653653479756, - "O1": 57.2185581514689, - "L1": -45.926274971749756, - "Lx1": -54.67048011096265, - "Ly1": -0.0022793163188044303, - } - var_dict_custom = ZMAT.variable_dictionary_final - - if np.setdiff1d(var_dict_ref, var_dict_custom).size: - errors.append("Custom variables do not match.") - - os.chdir("../../") - assert not errors, "errors occured:\n{}".format("\n".join(errors)) - - -# Only need to test the Custom internal coordinates -def test_zmat_compile(): - os.chdir("./ref_data/zmat_test/") - options = Options() - errors = [] - - options.coords = "Custom" - ZMAT = Zmat(options) - output_test_custom = ZMAT.zmat_read("zmat_custom") - ZMAT.zmat_process(output_test_custom) - - ZMAT.zmat_calc() - - ZMAT.zmat_compile() - - print(ZMAT.index_dictionary) - - index_dict_ref = { - "R1": ("1", "2"), - "R2": ("1", "3"), - "R3": ("1", "4"), - "R4": ("1", "5"), - "R5": ("2", "6"), - "A1": ("2", "1", "3"), - "A2": ("2", "1", "4"), - "A3": ("2", "1", "5"), - "A4": ("3", "1", "4"), - "A5": ("4", "1", "5"), - "A6": ("5", "1", "3"), - "A7": ("6", "2", "1"), - "D1": ("6", "2", "1", "4"), - "O1": ("4", "1", "3", "5"), - "L1": ("5", "1", "2", "4"), - "Lx1": ("3", "1", "2", "6"), - "Ly1": ("3", "1", "2", "6"), - } - index_dict_custom = ZMAT.index_dictionary - - if np.setdiff1d(index_dict_ref, index_dict_custom).size: - errors.append("Custom indices do not match.") - - os.chdir("../../") - assert not errors, "errors occured:\n{}".format("\n".join(errors)) - - -# test_zmat_read_ZMAT() diff --git a/versioneer.py b/versioneer.py new file mode 100644 index 00000000..18e34c2f --- /dev/null +++ b/versioneer.py @@ -0,0 +1,2205 @@ + +# Version: 0.28 + +"""The Versioneer - like a rocketeer, but for versions. + +The Versioneer +============== + +* like a rocketeer, but for versions! +* https://github.com/python-versioneer/python-versioneer +* Brian Warner +* License: Public Domain (Unlicense) +* Compatible with: Python 3.7, 3.8, 3.9, 3.10 and pypy3 +* [![Latest Version][pypi-image]][pypi-url] +* [![Build Status][travis-image]][travis-url] + +This is a tool for managing a recorded version number in setuptools-based +python projects. The goal is to remove the tedious and error-prone "update +the embedded version string" step from your release process. Making a new +release should be as easy as recording a new tag in your version-control +system, and maybe making new tarballs. + + +## Quick Install + +Versioneer provides two installation modes. The "classic" vendored mode installs +a copy of versioneer into your repository. The experimental build-time dependency mode +is intended to allow you to skip this step and simplify the process of upgrading. + +### Vendored mode + +* `pip install versioneer` to somewhere in your $PATH + * A [conda-forge recipe](https://github.com/conda-forge/versioneer-feedstock) is + available, so you can also use `conda install -c conda-forge versioneer` +* add a `[tool.versioneer]` section to your `pyproject.toml` or a + `[versioneer]` section to your `setup.cfg` (see [Install](INSTALL.md)) + * Note that you will need to add `tomli; python_version < "3.11"` to your + build-time dependencies if you use `pyproject.toml` +* run `versioneer install --vendor` in your source tree, commit the results +* verify version information with `python setup.py version` + +### Build-time dependency mode + +* `pip install versioneer` to somewhere in your $PATH + * A [conda-forge recipe](https://github.com/conda-forge/versioneer-feedstock) is + available, so you can also use `conda install -c conda-forge versioneer` +* add a `[tool.versioneer]` section to your `pyproject.toml` or a + `[versioneer]` section to your `setup.cfg` (see [Install](INSTALL.md)) +* add `versioneer` (with `[toml]` extra, if configuring in `pyproject.toml`) + to the `requires` key of the `build-system` table in `pyproject.toml`: + ```toml + [build-system] + requires = ["setuptools", "versioneer[toml]"] + build-backend = "setuptools.build_meta" + ``` +* run `versioneer install --no-vendor` in your source tree, commit the results +* verify version information with `python setup.py version` + +## Version Identifiers + +Source trees come from a variety of places: + +* a version-control system checkout (mostly used by developers) +* a nightly tarball, produced by build automation +* a snapshot tarball, produced by a web-based VCS browser, like github's + "tarball from tag" feature +* a release tarball, produced by "setup.py sdist", distributed through PyPI + +Within each source tree, the version identifier (either a string or a number, +this tool is format-agnostic) can come from a variety of places: + +* ask the VCS tool itself, e.g. "git describe" (for checkouts), which knows + about recent "tags" and an absolute revision-id +* the name of the directory into which the tarball was unpacked +* an expanded VCS keyword ($Id$, etc) +* a `_version.py` created by some earlier build step + +For released software, the version identifier is closely related to a VCS +tag. Some projects use tag names that include more than just the version +string (e.g. "myproject-1.2" instead of just "1.2"), in which case the tool +needs to strip the tag prefix to extract the version identifier. For +unreleased software (between tags), the version identifier should provide +enough information to help developers recreate the same tree, while also +giving them an idea of roughly how old the tree is (after version 1.2, before +version 1.3). Many VCS systems can report a description that captures this, +for example `git describe --tags --dirty --always` reports things like +"0.7-1-g574ab98-dirty" to indicate that the checkout is one revision past the +0.7 tag, has a unique revision id of "574ab98", and is "dirty" (it has +uncommitted changes). + +The version identifier is used for multiple purposes: + +* to allow the module to self-identify its version: `myproject.__version__` +* to choose a name and prefix for a 'setup.py sdist' tarball + +## Theory of Operation + +Versioneer works by adding a special `_version.py` file into your source +tree, where your `__init__.py` can import it. This `_version.py` knows how to +dynamically ask the VCS tool for version information at import time. + +`_version.py` also contains `$Revision$` markers, and the installation +process marks `_version.py` to have this marker rewritten with a tag name +during the `git archive` command. As a result, generated tarballs will +contain enough information to get the proper version. + +To allow `setup.py` to compute a version too, a `versioneer.py` is added to +the top level of your source tree, next to `setup.py` and the `setup.cfg` +that configures it. This overrides several distutils/setuptools commands to +compute the version when invoked, and changes `setup.py build` and `setup.py +sdist` to replace `_version.py` with a small static file that contains just +the generated version data. + +## Installation + +See [INSTALL.md](./INSTALL.md) for detailed installation instructions. + +## Version-String Flavors + +Code which uses Versioneer can learn about its version string at runtime by +importing `_version` from your main `__init__.py` file and running the +`get_versions()` function. From the "outside" (e.g. in `setup.py`), you can +import the top-level `versioneer.py` and run `get_versions()`. + +Both functions return a dictionary with different flavors of version +information: + +* `['version']`: A condensed version string, rendered using the selected + style. This is the most commonly used value for the project's version + string. The default "pep440" style yields strings like `0.11`, + `0.11+2.g1076c97`, or `0.11+2.g1076c97.dirty`. See the "Styles" section + below for alternative styles. + +* `['full-revisionid']`: detailed revision identifier. For Git, this is the + full SHA1 commit id, e.g. "1076c978a8d3cfc70f408fe5974aa6c092c949ac". + +* `['date']`: Date and time of the latest `HEAD` commit. For Git, it is the + commit date in ISO 8601 format. This will be None if the date is not + available. + +* `['dirty']`: a boolean, True if the tree has uncommitted changes. Note that + this is only accurate if run in a VCS checkout, otherwise it is likely to + be False or None + +* `['error']`: if the version string could not be computed, this will be set + to a string describing the problem, otherwise it will be None. It may be + useful to throw an exception in setup.py if this is set, to avoid e.g. + creating tarballs with a version string of "unknown". + +Some variants are more useful than others. Including `full-revisionid` in a +bug report should allow developers to reconstruct the exact code being tested +(or indicate the presence of local changes that should be shared with the +developers). `version` is suitable for display in an "about" box or a CLI +`--version` output: it can be easily compared against release notes and lists +of bugs fixed in various releases. + +The installer adds the following text to your `__init__.py` to place a basic +version in `YOURPROJECT.__version__`: + + from ._version import get_versions + __version__ = get_versions()['version'] + del get_versions + +## Styles + +The setup.cfg `style=` configuration controls how the VCS information is +rendered into a version string. + +The default style, "pep440", produces a PEP440-compliant string, equal to the +un-prefixed tag name for actual releases, and containing an additional "local +version" section with more detail for in-between builds. For Git, this is +TAG[+DISTANCE.gHEX[.dirty]] , using information from `git describe --tags +--dirty --always`. For example "0.11+2.g1076c97.dirty" indicates that the +tree is like the "1076c97" commit but has uncommitted changes (".dirty"), and +that this commit is two revisions ("+2") beyond the "0.11" tag. For released +software (exactly equal to a known tag), the identifier will only contain the +stripped tag, e.g. "0.11". + +Other styles are available. See [details.md](details.md) in the Versioneer +source tree for descriptions. + +## Debugging + +Versioneer tries to avoid fatal errors: if something goes wrong, it will tend +to return a version of "0+unknown". To investigate the problem, run `setup.py +version`, which will run the version-lookup code in a verbose mode, and will +display the full contents of `get_versions()` (including the `error` string, +which may help identify what went wrong). + +## Known Limitations + +Some situations are known to cause problems for Versioneer. This details the +most significant ones. More can be found on Github +[issues page](https://github.com/python-versioneer/python-versioneer/issues). + +### Subprojects + +Versioneer has limited support for source trees in which `setup.py` is not in +the root directory (e.g. `setup.py` and `.git/` are *not* siblings). The are +two common reasons why `setup.py` might not be in the root: + +* Source trees which contain multiple subprojects, such as + [Buildbot](https://github.com/buildbot/buildbot), which contains both + "master" and "slave" subprojects, each with their own `setup.py`, + `setup.cfg`, and `tox.ini`. Projects like these produce multiple PyPI + distributions (and upload multiple independently-installable tarballs). +* Source trees whose main purpose is to contain a C library, but which also + provide bindings to Python (and perhaps other languages) in subdirectories. + +Versioneer will look for `.git` in parent directories, and most operations +should get the right version string. However `pip` and `setuptools` have bugs +and implementation details which frequently cause `pip install .` from a +subproject directory to fail to find a correct version string (so it usually +defaults to `0+unknown`). + +`pip install --editable .` should work correctly. `setup.py install` might +work too. + +Pip-8.1.1 is known to have this problem, but hopefully it will get fixed in +some later version. + +[Bug #38](https://github.com/python-versioneer/python-versioneer/issues/38) is tracking +this issue. The discussion in +[PR #61](https://github.com/python-versioneer/python-versioneer/pull/61) describes the +issue from the Versioneer side in more detail. +[pip PR#3176](https://github.com/pypa/pip/pull/3176) and +[pip PR#3615](https://github.com/pypa/pip/pull/3615) contain work to improve +pip to let Versioneer work correctly. + +Versioneer-0.16 and earlier only looked for a `.git` directory next to the +`setup.cfg`, so subprojects were completely unsupported with those releases. + +### Editable installs with setuptools <= 18.5 + +`setup.py develop` and `pip install --editable .` allow you to install a +project into a virtualenv once, then continue editing the source code (and +test) without re-installing after every change. + +"Entry-point scripts" (`setup(entry_points={"console_scripts": ..})`) are a +convenient way to specify executable scripts that should be installed along +with the python package. + +These both work as expected when using modern setuptools. When using +setuptools-18.5 or earlier, however, certain operations will cause +`pkg_resources.DistributionNotFound` errors when running the entrypoint +script, which must be resolved by re-installing the package. This happens +when the install happens with one version, then the egg_info data is +regenerated while a different version is checked out. Many setup.py commands +cause egg_info to be rebuilt (including `sdist`, `wheel`, and installing into +a different virtualenv), so this can be surprising. + +[Bug #83](https://github.com/python-versioneer/python-versioneer/issues/83) describes +this one, but upgrading to a newer version of setuptools should probably +resolve it. + + +## Updating Versioneer + +To upgrade your project to a new release of Versioneer, do the following: + +* install the new Versioneer (`pip install -U versioneer` or equivalent) +* edit `setup.cfg` and `pyproject.toml`, if necessary, + to include any new configuration settings indicated by the release notes. + See [UPGRADING](./UPGRADING.md) for details. +* re-run `versioneer install --[no-]vendor` in your source tree, to replace + `SRC/_version.py` +* commit any changed files + +## Future Directions + +This tool is designed to make it easily extended to other version-control +systems: all VCS-specific components are in separate directories like +src/git/ . The top-level `versioneer.py` script is assembled from these +components by running make-versioneer.py . In the future, make-versioneer.py +will take a VCS name as an argument, and will construct a version of +`versioneer.py` that is specific to the given VCS. It might also take the +configuration arguments that are currently provided manually during +installation by editing setup.py . Alternatively, it might go the other +direction and include code from all supported VCS systems, reducing the +number of intermediate scripts. + +## Similar projects + +* [setuptools_scm](https://github.com/pypa/setuptools_scm/) - a non-vendored build-time + dependency +* [minver](https://github.com/jbweston/miniver) - a lightweight reimplementation of + versioneer +* [versioningit](https://github.com/jwodder/versioningit) - a PEP 518-based setuptools + plugin + +## License + +To make Versioneer easier to embed, all its code is dedicated to the public +domain. The `_version.py` that it creates is also in the public domain. +Specifically, both are released under the "Unlicense", as described in +https://unlicense.org/. + +[pypi-image]: https://img.shields.io/pypi/v/versioneer.svg +[pypi-url]: https://pypi.python.org/pypi/versioneer/ +[travis-image]: +https://img.shields.io/travis/com/python-versioneer/python-versioneer.svg +[travis-url]: https://travis-ci.com/github/python-versioneer/python-versioneer + +""" +# pylint:disable=invalid-name,import-outside-toplevel,missing-function-docstring +# pylint:disable=missing-class-docstring,too-many-branches,too-many-statements +# pylint:disable=raise-missing-from,too-many-lines,too-many-locals,import-error +# pylint:disable=too-few-public-methods,redefined-outer-name,consider-using-with +# pylint:disable=attribute-defined-outside-init,too-many-arguments + +import configparser +import errno +import json +import os +import re +import subprocess +import sys +from pathlib import Path +from typing import Callable, Dict +import functools + +have_tomllib = True +if sys.version_info >= (3, 11): + import tomllib +else: + try: + import tomli as tomllib + except ImportError: + have_tomllib = False + + +class VersioneerConfig: + """Container for Versioneer configuration parameters.""" + + +def get_root(): + """Get the project root directory. + + We require that all commands are run from the project root, i.e. the + directory that contains setup.py, setup.cfg, and versioneer.py . + """ + root = os.path.realpath(os.path.abspath(os.getcwd())) + setup_py = os.path.join(root, "setup.py") + versioneer_py = os.path.join(root, "versioneer.py") + if not (os.path.exists(setup_py) or os.path.exists(versioneer_py)): + # allow 'python path/to/setup.py COMMAND' + root = os.path.dirname(os.path.realpath(os.path.abspath(sys.argv[0]))) + setup_py = os.path.join(root, "setup.py") + versioneer_py = os.path.join(root, "versioneer.py") + if not (os.path.exists(setup_py) or os.path.exists(versioneer_py)): + err = ("Versioneer was unable to run the project root directory. " + "Versioneer requires setup.py to be executed from " + "its immediate directory (like 'python setup.py COMMAND'), " + "or in a way that lets it use sys.argv[0] to find the root " + "(like 'python path/to/setup.py COMMAND').") + raise VersioneerBadRootError(err) + try: + # Certain runtime workflows (setup.py install/develop in a setuptools + # tree) execute all dependencies in a single python process, so + # "versioneer" may be imported multiple times, and python's shared + # module-import table will cache the first one. So we can't use + # os.path.dirname(__file__), as that will find whichever + # versioneer.py was first imported, even in later projects. + my_path = os.path.realpath(os.path.abspath(__file__)) + me_dir = os.path.normcase(os.path.splitext(my_path)[0]) + vsr_dir = os.path.normcase(os.path.splitext(versioneer_py)[0]) + if me_dir != vsr_dir and "VERSIONEER_PEP518" not in globals(): + print("Warning: build in %s is using versioneer.py from %s" + % (os.path.dirname(my_path), versioneer_py)) + except NameError: + pass + return root + + +def get_config_from_root(root): + """Read the project setup.cfg file to determine Versioneer config.""" + # This might raise OSError (if setup.cfg is missing), or + # configparser.NoSectionError (if it lacks a [versioneer] section), or + # configparser.NoOptionError (if it lacks "VCS="). See the docstring at + # the top of versioneer.py for instructions on writing your setup.cfg . + root = Path(root) + pyproject_toml = root / "pyproject.toml" + setup_cfg = root / "setup.cfg" + section = None + if pyproject_toml.exists() and have_tomllib: + try: + with open(pyproject_toml, 'rb') as fobj: + pp = tomllib.load(fobj) + section = pp['tool']['versioneer'] + except (tomllib.TOMLDecodeError, KeyError): + pass + if not section: + parser = configparser.ConfigParser() + with open(setup_cfg) as cfg_file: + parser.read_file(cfg_file) + parser.get("versioneer", "VCS") # raise error if missing + + section = parser["versioneer"] + + cfg = VersioneerConfig() + cfg.VCS = section['VCS'] + cfg.style = section.get("style", "") + cfg.versionfile_source = section.get("versionfile_source") + cfg.versionfile_build = section.get("versionfile_build") + cfg.tag_prefix = section.get("tag_prefix") + if cfg.tag_prefix in ("''", '""', None): + cfg.tag_prefix = "" + cfg.parentdir_prefix = section.get("parentdir_prefix") + cfg.verbose = section.get("verbose") + return cfg + + +class NotThisMethod(Exception): + """Exception raised if a method is not valid for the current scenario.""" + + +# these dictionaries contain VCS-specific tools +LONG_VERSION_PY: Dict[str, str] = {} +HANDLERS: Dict[str, Dict[str, Callable]] = {} + + +def register_vcs_handler(vcs, method): # decorator + """Create decorator to mark a method as the handler of a VCS.""" + def decorate(f): + """Store f in HANDLERS[vcs][method].""" + HANDLERS.setdefault(vcs, {})[method] = f + return f + return decorate + + +def run_command(commands, args, cwd=None, verbose=False, hide_stderr=False, + env=None): + """Call the given command(s).""" + assert isinstance(commands, list) + process = None + + popen_kwargs = {} + if sys.platform == "win32": + # This hides the console window if pythonw.exe is used + startupinfo = subprocess.STARTUPINFO() + startupinfo.dwFlags |= subprocess.STARTF_USESHOWWINDOW + popen_kwargs["startupinfo"] = startupinfo + + for command in commands: + try: + dispcmd = str([command] + args) + # remember shell=False, so use git.cmd on windows, not just git + process = subprocess.Popen([command] + args, cwd=cwd, env=env, + stdout=subprocess.PIPE, + stderr=(subprocess.PIPE if hide_stderr + else None), **popen_kwargs) + break + except OSError: + e = sys.exc_info()[1] + if e.errno == errno.ENOENT: + continue + if verbose: + print("unable to run %s" % dispcmd) + print(e) + return None, None + else: + if verbose: + print("unable to find command, tried %s" % (commands,)) + return None, None + stdout = process.communicate()[0].strip().decode() + if process.returncode != 0: + if verbose: + print("unable to run %s (error)" % dispcmd) + print("stdout was %s" % stdout) + return None, process.returncode + return stdout, process.returncode + + +LONG_VERSION_PY['git'] = r''' +# This file helps to compute a version number in source trees obtained from +# git-archive tarball (such as those provided by githubs download-from-tag +# feature). Distribution tarballs (built by setup.py sdist) and build +# directories (produced by setup.py build) will contain a much shorter file +# that just contains the computed version number. + +# This file is released into the public domain. +# Generated by versioneer-0.28 +# https://github.com/python-versioneer/python-versioneer + +"""Git implementation of _version.py.""" + +import errno +import os +import re +import subprocess +import sys +from typing import Callable, Dict +import functools + + +def get_keywords(): + """Get the keywords needed to look up the version information.""" + # these strings will be replaced by git during git-archive. + # setup.py/versioneer.py will grep for the variable names, so they must + # each be defined on a line of their own. _version.py will just call + # get_keywords(). + git_refnames = "%(DOLLAR)sFormat:%%d%(DOLLAR)s" + git_full = "%(DOLLAR)sFormat:%%H%(DOLLAR)s" + git_date = "%(DOLLAR)sFormat:%%ci%(DOLLAR)s" + keywords = {"refnames": git_refnames, "full": git_full, "date": git_date} + return keywords + + +class VersioneerConfig: + """Container for Versioneer configuration parameters.""" + + +def get_config(): + """Create, populate and return the VersioneerConfig() object.""" + # these strings are filled in when 'setup.py versioneer' creates + # _version.py + cfg = VersioneerConfig() + cfg.VCS = "git" + cfg.style = "%(STYLE)s" + cfg.tag_prefix = "%(TAG_PREFIX)s" + cfg.parentdir_prefix = "%(PARENTDIR_PREFIX)s" + cfg.versionfile_source = "%(VERSIONFILE_SOURCE)s" + cfg.verbose = False + return cfg + + +class NotThisMethod(Exception): + """Exception raised if a method is not valid for the current scenario.""" + + +LONG_VERSION_PY: Dict[str, str] = {} +HANDLERS: Dict[str, Dict[str, Callable]] = {} + + +def register_vcs_handler(vcs, method): # decorator + """Create decorator to mark a method as the handler of a VCS.""" + def decorate(f): + """Store f in HANDLERS[vcs][method].""" + if vcs not in HANDLERS: + HANDLERS[vcs] = {} + HANDLERS[vcs][method] = f + return f + return decorate + + +def run_command(commands, args, cwd=None, verbose=False, hide_stderr=False, + env=None): + """Call the given command(s).""" + assert isinstance(commands, list) + process = None + + popen_kwargs = {} + if sys.platform == "win32": + # This hides the console window if pythonw.exe is used + startupinfo = subprocess.STARTUPINFO() + startupinfo.dwFlags |= subprocess.STARTF_USESHOWWINDOW + popen_kwargs["startupinfo"] = startupinfo + + for command in commands: + try: + dispcmd = str([command] + args) + # remember shell=False, so use git.cmd on windows, not just git + process = subprocess.Popen([command] + args, cwd=cwd, env=env, + stdout=subprocess.PIPE, + stderr=(subprocess.PIPE if hide_stderr + else None), **popen_kwargs) + break + except OSError: + e = sys.exc_info()[1] + if e.errno == errno.ENOENT: + continue + if verbose: + print("unable to run %%s" %% dispcmd) + print(e) + return None, None + else: + if verbose: + print("unable to find command, tried %%s" %% (commands,)) + return None, None + stdout = process.communicate()[0].strip().decode() + if process.returncode != 0: + if verbose: + print("unable to run %%s (error)" %% dispcmd) + print("stdout was %%s" %% stdout) + return None, process.returncode + return stdout, process.returncode + + +def versions_from_parentdir(parentdir_prefix, root, verbose): + """Try to determine the version from the parent directory name. + + Source tarballs conventionally unpack into a directory that includes both + the project name and a version string. We will also support searching up + two directory levels for an appropriately named parent directory + """ + rootdirs = [] + + for _ in range(3): + dirname = os.path.basename(root) + if dirname.startswith(parentdir_prefix): + return {"version": dirname[len(parentdir_prefix):], + "full-revisionid": None, + "dirty": False, "error": None, "date": None} + rootdirs.append(root) + root = os.path.dirname(root) # up a level + + if verbose: + print("Tried directories %%s but none started with prefix %%s" %% + (str(rootdirs), parentdir_prefix)) + raise NotThisMethod("rootdir doesn't start with parentdir_prefix") + + +@register_vcs_handler("git", "get_keywords") +def git_get_keywords(versionfile_abs): + """Extract version information from the given file.""" + # the code embedded in _version.py can just fetch the value of these + # keywords. When used from setup.py, we don't want to import _version.py, + # so we do it with a regexp instead. This function is not used from + # _version.py. + keywords = {} + try: + with open(versionfile_abs, "r") as fobj: + for line in fobj: + if line.strip().startswith("git_refnames ="): + mo = re.search(r'=\s*"(.*)"', line) + if mo: + keywords["refnames"] = mo.group(1) + if line.strip().startswith("git_full ="): + mo = re.search(r'=\s*"(.*)"', line) + if mo: + keywords["full"] = mo.group(1) + if line.strip().startswith("git_date ="): + mo = re.search(r'=\s*"(.*)"', line) + if mo: + keywords["date"] = mo.group(1) + except OSError: + pass + return keywords + + +@register_vcs_handler("git", "keywords") +def git_versions_from_keywords(keywords, tag_prefix, verbose): + """Get version information from git keywords.""" + if "refnames" not in keywords: + raise NotThisMethod("Short version file found") + date = keywords.get("date") + if date is not None: + # Use only the last line. Previous lines may contain GPG signature + # information. + date = date.splitlines()[-1] + + # git-2.2.0 added "%%cI", which expands to an ISO-8601 -compliant + # datestamp. However we prefer "%%ci" (which expands to an "ISO-8601 + # -like" string, which we must then edit to make compliant), because + # it's been around since git-1.5.3, and it's too difficult to + # discover which version we're using, or to work around using an + # older one. + date = date.strip().replace(" ", "T", 1).replace(" ", "", 1) + refnames = keywords["refnames"].strip() + if refnames.startswith("$Format"): + if verbose: + print("keywords are unexpanded, not using") + raise NotThisMethod("unexpanded keywords, not a git-archive tarball") + refs = {r.strip() for r in refnames.strip("()").split(",")} + # starting in git-1.8.3, tags are listed as "tag: foo-1.0" instead of + # just "foo-1.0". If we see a "tag: " prefix, prefer those. + TAG = "tag: " + tags = {r[len(TAG):] for r in refs if r.startswith(TAG)} + if not tags: + # Either we're using git < 1.8.3, or there really are no tags. We use + # a heuristic: assume all version tags have a digit. The old git %%d + # expansion behaves like git log --decorate=short and strips out the + # refs/heads/ and refs/tags/ prefixes that would let us distinguish + # between branches and tags. By ignoring refnames without digits, we + # filter out many common branch names like "release" and + # "stabilization", as well as "HEAD" and "master". + tags = {r for r in refs if re.search(r'\d', r)} + if verbose: + print("discarding '%%s', no digits" %% ",".join(refs - tags)) + if verbose: + print("likely tags: %%s" %% ",".join(sorted(tags))) + for ref in sorted(tags): + # sorting will prefer e.g. "2.0" over "2.0rc1" + if ref.startswith(tag_prefix): + r = ref[len(tag_prefix):] + # Filter out refs that exactly match prefix or that don't start + # with a number once the prefix is stripped (mostly a concern + # when prefix is '') + if not re.match(r'\d', r): + continue + if verbose: + print("picking %%s" %% r) + return {"version": r, + "full-revisionid": keywords["full"].strip(), + "dirty": False, "error": None, + "date": date} + # no suitable tags, so version is "0+unknown", but full hex is still there + if verbose: + print("no suitable tags, using unknown + full revision id") + return {"version": "0+unknown", + "full-revisionid": keywords["full"].strip(), + "dirty": False, "error": "no suitable tags", "date": None} + + +@register_vcs_handler("git", "pieces_from_vcs") +def git_pieces_from_vcs(tag_prefix, root, verbose, runner=run_command): + """Get version from 'git describe' in the root of the source tree. + + This only gets called if the git-archive 'subst' keywords were *not* + expanded, and _version.py hasn't already been rewritten with a short + version string, meaning we're inside a checked out source tree. + """ + GITS = ["git"] + if sys.platform == "win32": + GITS = ["git.cmd", "git.exe"] + + # GIT_DIR can interfere with correct operation of Versioneer. + # It may be intended to be passed to the Versioneer-versioned project, + # but that should not change where we get our version from. + env = os.environ.copy() + env.pop("GIT_DIR", None) + runner = functools.partial(runner, env=env) + + _, rc = runner(GITS, ["rev-parse", "--git-dir"], cwd=root, + hide_stderr=not verbose) + if rc != 0: + if verbose: + print("Directory %%s not under git control" %% root) + raise NotThisMethod("'git rev-parse --git-dir' returned error") + + # if there is a tag matching tag_prefix, this yields TAG-NUM-gHEX[-dirty] + # if there isn't one, this yields HEX[-dirty] (no NUM) + describe_out, rc = runner(GITS, [ + "describe", "--tags", "--dirty", "--always", "--long", + "--match", f"{tag_prefix}[[:digit:]]*" + ], cwd=root) + # --long was added in git-1.5.5 + if describe_out is None: + raise NotThisMethod("'git describe' failed") + describe_out = describe_out.strip() + full_out, rc = runner(GITS, ["rev-parse", "HEAD"], cwd=root) + if full_out is None: + raise NotThisMethod("'git rev-parse' failed") + full_out = full_out.strip() + + pieces = {} + pieces["long"] = full_out + pieces["short"] = full_out[:7] # maybe improved later + pieces["error"] = None + + branch_name, rc = runner(GITS, ["rev-parse", "--abbrev-ref", "HEAD"], + cwd=root) + # --abbrev-ref was added in git-1.6.3 + if rc != 0 or branch_name is None: + raise NotThisMethod("'git rev-parse --abbrev-ref' returned error") + branch_name = branch_name.strip() + + if branch_name == "HEAD": + # If we aren't exactly on a branch, pick a branch which represents + # the current commit. If all else fails, we are on a branchless + # commit. + branches, rc = runner(GITS, ["branch", "--contains"], cwd=root) + # --contains was added in git-1.5.4 + if rc != 0 or branches is None: + raise NotThisMethod("'git branch --contains' returned error") + branches = branches.split("\n") + + # Remove the first line if we're running detached + if "(" in branches[0]: + branches.pop(0) + + # Strip off the leading "* " from the list of branches. + branches = [branch[2:] for branch in branches] + if "master" in branches: + branch_name = "master" + elif not branches: + branch_name = None + else: + # Pick the first branch that is returned. Good or bad. + branch_name = branches[0] + + pieces["branch"] = branch_name + + # parse describe_out. It will be like TAG-NUM-gHEX[-dirty] or HEX[-dirty] + # TAG might have hyphens. + git_describe = describe_out + + # look for -dirty suffix + dirty = git_describe.endswith("-dirty") + pieces["dirty"] = dirty + if dirty: + git_describe = git_describe[:git_describe.rindex("-dirty")] + + # now we have TAG-NUM-gHEX or HEX + + if "-" in git_describe: + # TAG-NUM-gHEX + mo = re.search(r'^(.+)-(\d+)-g([0-9a-f]+)$', git_describe) + if not mo: + # unparsable. Maybe git-describe is misbehaving? + pieces["error"] = ("unable to parse git-describe output: '%%s'" + %% describe_out) + return pieces + + # tag + full_tag = mo.group(1) + if not full_tag.startswith(tag_prefix): + if verbose: + fmt = "tag '%%s' doesn't start with prefix '%%s'" + print(fmt %% (full_tag, tag_prefix)) + pieces["error"] = ("tag '%%s' doesn't start with prefix '%%s'" + %% (full_tag, tag_prefix)) + return pieces + pieces["closest-tag"] = full_tag[len(tag_prefix):] + + # distance: number of commits since tag + pieces["distance"] = int(mo.group(2)) + + # commit: short hex revision ID + pieces["short"] = mo.group(3) + + else: + # HEX: no tags + pieces["closest-tag"] = None + out, rc = runner(GITS, ["rev-list", "HEAD", "--left-right"], cwd=root) + pieces["distance"] = len(out.split()) # total number of commits + + # commit date: see ISO-8601 comment in git_versions_from_keywords() + date = runner(GITS, ["show", "-s", "--format=%%ci", "HEAD"], cwd=root)[0].strip() + # Use only the last line. Previous lines may contain GPG signature + # information. + date = date.splitlines()[-1] + pieces["date"] = date.strip().replace(" ", "T", 1).replace(" ", "", 1) + + return pieces + + +def plus_or_dot(pieces): + """Return a + if we don't already have one, else return a .""" + if "+" in pieces.get("closest-tag", ""): + return "." + return "+" + + +def render_pep440(pieces): + """Build up version string, with post-release "local version identifier". + + Our goal: TAG[+DISTANCE.gHEX[.dirty]] . Note that if you + get a tagged build and then dirty it, you'll get TAG+0.gHEX.dirty + + Exceptions: + 1: no tags. git_describe was just HEX. 0+untagged.DISTANCE.gHEX[.dirty] + """ + if pieces["closest-tag"]: + rendered = pieces["closest-tag"] + if pieces["distance"] or pieces["dirty"]: + rendered += plus_or_dot(pieces) + rendered += "%%d.g%%s" %% (pieces["distance"], pieces["short"]) + if pieces["dirty"]: + rendered += ".dirty" + else: + # exception #1 + rendered = "0+untagged.%%d.g%%s" %% (pieces["distance"], + pieces["short"]) + if pieces["dirty"]: + rendered += ".dirty" + return rendered + + +def render_pep440_branch(pieces): + """TAG[[.dev0]+DISTANCE.gHEX[.dirty]] . + + The ".dev0" means not master branch. Note that .dev0 sorts backwards + (a feature branch will appear "older" than the master branch). + + Exceptions: + 1: no tags. 0[.dev0]+untagged.DISTANCE.gHEX[.dirty] + """ + if pieces["closest-tag"]: + rendered = pieces["closest-tag"] + if pieces["distance"] or pieces["dirty"]: + if pieces["branch"] != "master": + rendered += ".dev0" + rendered += plus_or_dot(pieces) + rendered += "%%d.g%%s" %% (pieces["distance"], pieces["short"]) + if pieces["dirty"]: + rendered += ".dirty" + else: + # exception #1 + rendered = "0" + if pieces["branch"] != "master": + rendered += ".dev0" + rendered += "+untagged.%%d.g%%s" %% (pieces["distance"], + pieces["short"]) + if pieces["dirty"]: + rendered += ".dirty" + return rendered + + +def pep440_split_post(ver): + """Split pep440 version string at the post-release segment. + + Returns the release segments before the post-release and the + post-release version number (or -1 if no post-release segment is present). + """ + vc = str.split(ver, ".post") + return vc[0], int(vc[1] or 0) if len(vc) == 2 else None + + +def render_pep440_pre(pieces): + """TAG[.postN.devDISTANCE] -- No -dirty. + + Exceptions: + 1: no tags. 0.post0.devDISTANCE + """ + if pieces["closest-tag"]: + if pieces["distance"]: + # update the post release segment + tag_version, post_version = pep440_split_post(pieces["closest-tag"]) + rendered = tag_version + if post_version is not None: + rendered += ".post%%d.dev%%d" %% (post_version + 1, pieces["distance"]) + else: + rendered += ".post0.dev%%d" %% (pieces["distance"]) + else: + # no commits, use the tag as the version + rendered = pieces["closest-tag"] + else: + # exception #1 + rendered = "0.post0.dev%%d" %% pieces["distance"] + return rendered + + +def render_pep440_post(pieces): + """TAG[.postDISTANCE[.dev0]+gHEX] . + + The ".dev0" means dirty. Note that .dev0 sorts backwards + (a dirty tree will appear "older" than the corresponding clean one), + but you shouldn't be releasing software with -dirty anyways. + + Exceptions: + 1: no tags. 0.postDISTANCE[.dev0] + """ + if pieces["closest-tag"]: + rendered = pieces["closest-tag"] + if pieces["distance"] or pieces["dirty"]: + rendered += ".post%%d" %% pieces["distance"] + if pieces["dirty"]: + rendered += ".dev0" + rendered += plus_or_dot(pieces) + rendered += "g%%s" %% pieces["short"] + else: + # exception #1 + rendered = "0.post%%d" %% pieces["distance"] + if pieces["dirty"]: + rendered += ".dev0" + rendered += "+g%%s" %% pieces["short"] + return rendered + + +def render_pep440_post_branch(pieces): + """TAG[.postDISTANCE[.dev0]+gHEX[.dirty]] . + + The ".dev0" means not master branch. + + Exceptions: + 1: no tags. 0.postDISTANCE[.dev0]+gHEX[.dirty] + """ + if pieces["closest-tag"]: + rendered = pieces["closest-tag"] + if pieces["distance"] or pieces["dirty"]: + rendered += ".post%%d" %% pieces["distance"] + if pieces["branch"] != "master": + rendered += ".dev0" + rendered += plus_or_dot(pieces) + rendered += "g%%s" %% pieces["short"] + if pieces["dirty"]: + rendered += ".dirty" + else: + # exception #1 + rendered = "0.post%%d" %% pieces["distance"] + if pieces["branch"] != "master": + rendered += ".dev0" + rendered += "+g%%s" %% pieces["short"] + if pieces["dirty"]: + rendered += ".dirty" + return rendered + + +def render_pep440_old(pieces): + """TAG[.postDISTANCE[.dev0]] . + + The ".dev0" means dirty. + + Exceptions: + 1: no tags. 0.postDISTANCE[.dev0] + """ + if pieces["closest-tag"]: + rendered = pieces["closest-tag"] + if pieces["distance"] or pieces["dirty"]: + rendered += ".post%%d" %% pieces["distance"] + if pieces["dirty"]: + rendered += ".dev0" + else: + # exception #1 + rendered = "0.post%%d" %% pieces["distance"] + if pieces["dirty"]: + rendered += ".dev0" + return rendered + + +def render_git_describe(pieces): + """TAG[-DISTANCE-gHEX][-dirty]. + + Like 'git describe --tags --dirty --always'. + + Exceptions: + 1: no tags. HEX[-dirty] (note: no 'g' prefix) + """ + if pieces["closest-tag"]: + rendered = pieces["closest-tag"] + if pieces["distance"]: + rendered += "-%%d-g%%s" %% (pieces["distance"], pieces["short"]) + else: + # exception #1 + rendered = pieces["short"] + if pieces["dirty"]: + rendered += "-dirty" + return rendered + + +def render_git_describe_long(pieces): + """TAG-DISTANCE-gHEX[-dirty]. + + Like 'git describe --tags --dirty --always -long'. + The distance/hash is unconditional. + + Exceptions: + 1: no tags. HEX[-dirty] (note: no 'g' prefix) + """ + if pieces["closest-tag"]: + rendered = pieces["closest-tag"] + rendered += "-%%d-g%%s" %% (pieces["distance"], pieces["short"]) + else: + # exception #1 + rendered = pieces["short"] + if pieces["dirty"]: + rendered += "-dirty" + return rendered + + +def render(pieces, style): + """Render the given version pieces into the requested style.""" + if pieces["error"]: + return {"version": "unknown", + "full-revisionid": pieces.get("long"), + "dirty": None, + "error": pieces["error"], + "date": None} + + if not style or style == "default": + style = "pep440" # the default + + if style == "pep440": + rendered = render_pep440(pieces) + elif style == "pep440-branch": + rendered = render_pep440_branch(pieces) + elif style == "pep440-pre": + rendered = render_pep440_pre(pieces) + elif style == "pep440-post": + rendered = render_pep440_post(pieces) + elif style == "pep440-post-branch": + rendered = render_pep440_post_branch(pieces) + elif style == "pep440-old": + rendered = render_pep440_old(pieces) + elif style == "git-describe": + rendered = render_git_describe(pieces) + elif style == "git-describe-long": + rendered = render_git_describe_long(pieces) + else: + raise ValueError("unknown style '%%s'" %% style) + + return {"version": rendered, "full-revisionid": pieces["long"], + "dirty": pieces["dirty"], "error": None, + "date": pieces.get("date")} + + +def get_versions(): + """Get version information or return default if unable to do so.""" + # I am in _version.py, which lives at ROOT/VERSIONFILE_SOURCE. If we have + # __file__, we can work backwards from there to the root. Some + # py2exe/bbfreeze/non-CPython implementations don't do __file__, in which + # case we can only use expanded keywords. + + cfg = get_config() + verbose = cfg.verbose + + try: + return git_versions_from_keywords(get_keywords(), cfg.tag_prefix, + verbose) + except NotThisMethod: + pass + + try: + root = os.path.realpath(__file__) + # versionfile_source is the relative path from the top of the source + # tree (where the .git directory might live) to this file. Invert + # this to find the root from __file__. + for _ in cfg.versionfile_source.split('/'): + root = os.path.dirname(root) + except NameError: + return {"version": "0+unknown", "full-revisionid": None, + "dirty": None, + "error": "unable to find root of source tree", + "date": None} + + try: + pieces = git_pieces_from_vcs(cfg.tag_prefix, root, verbose) + return render(pieces, cfg.style) + except NotThisMethod: + pass + + try: + if cfg.parentdir_prefix: + return versions_from_parentdir(cfg.parentdir_prefix, root, verbose) + except NotThisMethod: + pass + + return {"version": "0+unknown", "full-revisionid": None, + "dirty": None, + "error": "unable to compute version", "date": None} +''' + + +@register_vcs_handler("git", "get_keywords") +def git_get_keywords(versionfile_abs): + """Extract version information from the given file.""" + # the code embedded in _version.py can just fetch the value of these + # keywords. When used from setup.py, we don't want to import _version.py, + # so we do it with a regexp instead. This function is not used from + # _version.py. + keywords = {} + try: + with open(versionfile_abs, "r") as fobj: + for line in fobj: + if line.strip().startswith("git_refnames ="): + mo = re.search(r'=\s*"(.*)"', line) + if mo: + keywords["refnames"] = mo.group(1) + if line.strip().startswith("git_full ="): + mo = re.search(r'=\s*"(.*)"', line) + if mo: + keywords["full"] = mo.group(1) + if line.strip().startswith("git_date ="): + mo = re.search(r'=\s*"(.*)"', line) + if mo: + keywords["date"] = mo.group(1) + except OSError: + pass + return keywords + + +@register_vcs_handler("git", "keywords") +def git_versions_from_keywords(keywords, tag_prefix, verbose): + """Get version information from git keywords.""" + if "refnames" not in keywords: + raise NotThisMethod("Short version file found") + date = keywords.get("date") + if date is not None: + # Use only the last line. Previous lines may contain GPG signature + # information. + date = date.splitlines()[-1] + + # git-2.2.0 added "%cI", which expands to an ISO-8601 -compliant + # datestamp. However we prefer "%ci" (which expands to an "ISO-8601 + # -like" string, which we must then edit to make compliant), because + # it's been around since git-1.5.3, and it's too difficult to + # discover which version we're using, or to work around using an + # older one. + date = date.strip().replace(" ", "T", 1).replace(" ", "", 1) + refnames = keywords["refnames"].strip() + if refnames.startswith("$Format"): + if verbose: + print("keywords are unexpanded, not using") + raise NotThisMethod("unexpanded keywords, not a git-archive tarball") + refs = {r.strip() for r in refnames.strip("()").split(",")} + # starting in git-1.8.3, tags are listed as "tag: foo-1.0" instead of + # just "foo-1.0". If we see a "tag: " prefix, prefer those. + TAG = "tag: " + tags = {r[len(TAG):] for r in refs if r.startswith(TAG)} + if not tags: + # Either we're using git < 1.8.3, or there really are no tags. We use + # a heuristic: assume all version tags have a digit. The old git %d + # expansion behaves like git log --decorate=short and strips out the + # refs/heads/ and refs/tags/ prefixes that would let us distinguish + # between branches and tags. By ignoring refnames without digits, we + # filter out many common branch names like "release" and + # "stabilization", as well as "HEAD" and "master". + tags = {r for r in refs if re.search(r'\d', r)} + if verbose: + print("discarding '%s', no digits" % ",".join(refs - tags)) + if verbose: + print("likely tags: %s" % ",".join(sorted(tags))) + for ref in sorted(tags): + # sorting will prefer e.g. "2.0" over "2.0rc1" + if ref.startswith(tag_prefix): + r = ref[len(tag_prefix):] + # Filter out refs that exactly match prefix or that don't start + # with a number once the prefix is stripped (mostly a concern + # when prefix is '') + if not re.match(r'\d', r): + continue + if verbose: + print("picking %s" % r) + return {"version": r, + "full-revisionid": keywords["full"].strip(), + "dirty": False, "error": None, + "date": date} + # no suitable tags, so version is "0+unknown", but full hex is still there + if verbose: + print("no suitable tags, using unknown + full revision id") + return {"version": "0+unknown", + "full-revisionid": keywords["full"].strip(), + "dirty": False, "error": "no suitable tags", "date": None} + + +@register_vcs_handler("git", "pieces_from_vcs") +def git_pieces_from_vcs(tag_prefix, root, verbose, runner=run_command): + """Get version from 'git describe' in the root of the source tree. + + This only gets called if the git-archive 'subst' keywords were *not* + expanded, and _version.py hasn't already been rewritten with a short + version string, meaning we're inside a checked out source tree. + """ + GITS = ["git"] + if sys.platform == "win32": + GITS = ["git.cmd", "git.exe"] + + # GIT_DIR can interfere with correct operation of Versioneer. + # It may be intended to be passed to the Versioneer-versioned project, + # but that should not change where we get our version from. + env = os.environ.copy() + env.pop("GIT_DIR", None) + runner = functools.partial(runner, env=env) + + _, rc = runner(GITS, ["rev-parse", "--git-dir"], cwd=root, + hide_stderr=not verbose) + if rc != 0: + if verbose: + print("Directory %s not under git control" % root) + raise NotThisMethod("'git rev-parse --git-dir' returned error") + + # if there is a tag matching tag_prefix, this yields TAG-NUM-gHEX[-dirty] + # if there isn't one, this yields HEX[-dirty] (no NUM) + describe_out, rc = runner(GITS, [ + "describe", "--tags", "--dirty", "--always", "--long", + "--match", f"{tag_prefix}[[:digit:]]*" + ], cwd=root) + # --long was added in git-1.5.5 + if describe_out is None: + raise NotThisMethod("'git describe' failed") + describe_out = describe_out.strip() + full_out, rc = runner(GITS, ["rev-parse", "HEAD"], cwd=root) + if full_out is None: + raise NotThisMethod("'git rev-parse' failed") + full_out = full_out.strip() + + pieces = {} + pieces["long"] = full_out + pieces["short"] = full_out[:7] # maybe improved later + pieces["error"] = None + + branch_name, rc = runner(GITS, ["rev-parse", "--abbrev-ref", "HEAD"], + cwd=root) + # --abbrev-ref was added in git-1.6.3 + if rc != 0 or branch_name is None: + raise NotThisMethod("'git rev-parse --abbrev-ref' returned error") + branch_name = branch_name.strip() + + if branch_name == "HEAD": + # If we aren't exactly on a branch, pick a branch which represents + # the current commit. If all else fails, we are on a branchless + # commit. + branches, rc = runner(GITS, ["branch", "--contains"], cwd=root) + # --contains was added in git-1.5.4 + if rc != 0 or branches is None: + raise NotThisMethod("'git branch --contains' returned error") + branches = branches.split("\n") + + # Remove the first line if we're running detached + if "(" in branches[0]: + branches.pop(0) + + # Strip off the leading "* " from the list of branches. + branches = [branch[2:] for branch in branches] + if "master" in branches: + branch_name = "master" + elif not branches: + branch_name = None + else: + # Pick the first branch that is returned. Good or bad. + branch_name = branches[0] + + pieces["branch"] = branch_name + + # parse describe_out. It will be like TAG-NUM-gHEX[-dirty] or HEX[-dirty] + # TAG might have hyphens. + git_describe = describe_out + + # look for -dirty suffix + dirty = git_describe.endswith("-dirty") + pieces["dirty"] = dirty + if dirty: + git_describe = git_describe[:git_describe.rindex("-dirty")] + + # now we have TAG-NUM-gHEX or HEX + + if "-" in git_describe: + # TAG-NUM-gHEX + mo = re.search(r'^(.+)-(\d+)-g([0-9a-f]+)$', git_describe) + if not mo: + # unparsable. Maybe git-describe is misbehaving? + pieces["error"] = ("unable to parse git-describe output: '%s'" + % describe_out) + return pieces + + # tag + full_tag = mo.group(1) + if not full_tag.startswith(tag_prefix): + if verbose: + fmt = "tag '%s' doesn't start with prefix '%s'" + print(fmt % (full_tag, tag_prefix)) + pieces["error"] = ("tag '%s' doesn't start with prefix '%s'" + % (full_tag, tag_prefix)) + return pieces + pieces["closest-tag"] = full_tag[len(tag_prefix):] + + # distance: number of commits since tag + pieces["distance"] = int(mo.group(2)) + + # commit: short hex revision ID + pieces["short"] = mo.group(3) + + else: + # HEX: no tags + pieces["closest-tag"] = None + out, rc = runner(GITS, ["rev-list", "HEAD", "--left-right"], cwd=root) + pieces["distance"] = len(out.split()) # total number of commits + + # commit date: see ISO-8601 comment in git_versions_from_keywords() + date = runner(GITS, ["show", "-s", "--format=%ci", "HEAD"], cwd=root)[0].strip() + # Use only the last line. Previous lines may contain GPG signature + # information. + date = date.splitlines()[-1] + pieces["date"] = date.strip().replace(" ", "T", 1).replace(" ", "", 1) + + return pieces + + +def do_vcs_install(versionfile_source, ipy): + """Git-specific installation logic for Versioneer. + + For Git, this means creating/changing .gitattributes to mark _version.py + for export-subst keyword substitution. + """ + GITS = ["git"] + if sys.platform == "win32": + GITS = ["git.cmd", "git.exe"] + files = [versionfile_source] + if ipy: + files.append(ipy) + if "VERSIONEER_PEP518" not in globals(): + try: + my_path = __file__ + if my_path.endswith((".pyc", ".pyo")): + my_path = os.path.splitext(my_path)[0] + ".py" + versioneer_file = os.path.relpath(my_path) + except NameError: + versioneer_file = "versioneer.py" + files.append(versioneer_file) + present = False + try: + with open(".gitattributes", "r") as fobj: + for line in fobj: + if line.strip().startswith(versionfile_source): + if "export-subst" in line.strip().split()[1:]: + present = True + break + except OSError: + pass + if not present: + with open(".gitattributes", "a+") as fobj: + fobj.write(f"{versionfile_source} export-subst\n") + files.append(".gitattributes") + run_command(GITS, ["add", "--"] + files) + + +def versions_from_parentdir(parentdir_prefix, root, verbose): + """Try to determine the version from the parent directory name. + + Source tarballs conventionally unpack into a directory that includes both + the project name and a version string. We will also support searching up + two directory levels for an appropriately named parent directory + """ + rootdirs = [] + + for _ in range(3): + dirname = os.path.basename(root) + if dirname.startswith(parentdir_prefix): + return {"version": dirname[len(parentdir_prefix):], + "full-revisionid": None, + "dirty": False, "error": None, "date": None} + rootdirs.append(root) + root = os.path.dirname(root) # up a level + + if verbose: + print("Tried directories %s but none started with prefix %s" % + (str(rootdirs), parentdir_prefix)) + raise NotThisMethod("rootdir doesn't start with parentdir_prefix") + + +SHORT_VERSION_PY = """ +# This file was generated by 'versioneer.py' (0.28) from +# revision-control system data, or from the parent directory name of an +# unpacked source archive. Distribution tarballs contain a pre-generated copy +# of this file. + +import json + +version_json = ''' +%s +''' # END VERSION_JSON + + +def get_versions(): + return json.loads(version_json) +""" + + +def versions_from_file(filename): + """Try to determine the version from _version.py if present.""" + try: + with open(filename) as f: + contents = f.read() + except OSError: + raise NotThisMethod("unable to read _version.py") + mo = re.search(r"version_json = '''\n(.*)''' # END VERSION_JSON", + contents, re.M | re.S) + if not mo: + mo = re.search(r"version_json = '''\r\n(.*)''' # END VERSION_JSON", + contents, re.M | re.S) + if not mo: + raise NotThisMethod("no version_json in _version.py") + return json.loads(mo.group(1)) + + +def write_to_version_file(filename, versions): + """Write the given version number to the given _version.py file.""" + os.unlink(filename) + contents = json.dumps(versions, sort_keys=True, + indent=1, separators=(",", ": ")) + with open(filename, "w") as f: + f.write(SHORT_VERSION_PY % contents) + + print("set %s to '%s'" % (filename, versions["version"])) + + +def plus_or_dot(pieces): + """Return a + if we don't already have one, else return a .""" + if "+" in pieces.get("closest-tag", ""): + return "." + return "+" + + +def render_pep440(pieces): + """Build up version string, with post-release "local version identifier". + + Our goal: TAG[+DISTANCE.gHEX[.dirty]] . Note that if you + get a tagged build and then dirty it, you'll get TAG+0.gHEX.dirty + + Exceptions: + 1: no tags. git_describe was just HEX. 0+untagged.DISTANCE.gHEX[.dirty] + """ + if pieces["closest-tag"]: + rendered = pieces["closest-tag"] + if pieces["distance"] or pieces["dirty"]: + rendered += plus_or_dot(pieces) + rendered += "%d.g%s" % (pieces["distance"], pieces["short"]) + if pieces["dirty"]: + rendered += ".dirty" + else: + # exception #1 + rendered = "0+untagged.%d.g%s" % (pieces["distance"], + pieces["short"]) + if pieces["dirty"]: + rendered += ".dirty" + return rendered + + +def render_pep440_branch(pieces): + """TAG[[.dev0]+DISTANCE.gHEX[.dirty]] . + + The ".dev0" means not master branch. Note that .dev0 sorts backwards + (a feature branch will appear "older" than the master branch). + + Exceptions: + 1: no tags. 0[.dev0]+untagged.DISTANCE.gHEX[.dirty] + """ + if pieces["closest-tag"]: + rendered = pieces["closest-tag"] + if pieces["distance"] or pieces["dirty"]: + if pieces["branch"] != "master": + rendered += ".dev0" + rendered += plus_or_dot(pieces) + rendered += "%d.g%s" % (pieces["distance"], pieces["short"]) + if pieces["dirty"]: + rendered += ".dirty" + else: + # exception #1 + rendered = "0" + if pieces["branch"] != "master": + rendered += ".dev0" + rendered += "+untagged.%d.g%s" % (pieces["distance"], + pieces["short"]) + if pieces["dirty"]: + rendered += ".dirty" + return rendered + + +def pep440_split_post(ver): + """Split pep440 version string at the post-release segment. + + Returns the release segments before the post-release and the + post-release version number (or -1 if no post-release segment is present). + """ + vc = str.split(ver, ".post") + return vc[0], int(vc[1] or 0) if len(vc) == 2 else None + + +def render_pep440_pre(pieces): + """TAG[.postN.devDISTANCE] -- No -dirty. + + Exceptions: + 1: no tags. 0.post0.devDISTANCE + """ + if pieces["closest-tag"]: + if pieces["distance"]: + # update the post release segment + tag_version, post_version = pep440_split_post(pieces["closest-tag"]) + rendered = tag_version + if post_version is not None: + rendered += ".post%d.dev%d" % (post_version + 1, pieces["distance"]) + else: + rendered += ".post0.dev%d" % (pieces["distance"]) + else: + # no commits, use the tag as the version + rendered = pieces["closest-tag"] + else: + # exception #1 + rendered = "0.post0.dev%d" % pieces["distance"] + return rendered + + +def render_pep440_post(pieces): + """TAG[.postDISTANCE[.dev0]+gHEX] . + + The ".dev0" means dirty. Note that .dev0 sorts backwards + (a dirty tree will appear "older" than the corresponding clean one), + but you shouldn't be releasing software with -dirty anyways. + + Exceptions: + 1: no tags. 0.postDISTANCE[.dev0] + """ + if pieces["closest-tag"]: + rendered = pieces["closest-tag"] + if pieces["distance"] or pieces["dirty"]: + rendered += ".post%d" % pieces["distance"] + if pieces["dirty"]: + rendered += ".dev0" + rendered += plus_or_dot(pieces) + rendered += "g%s" % pieces["short"] + else: + # exception #1 + rendered = "0.post%d" % pieces["distance"] + if pieces["dirty"]: + rendered += ".dev0" + rendered += "+g%s" % pieces["short"] + return rendered + + +def render_pep440_post_branch(pieces): + """TAG[.postDISTANCE[.dev0]+gHEX[.dirty]] . + + The ".dev0" means not master branch. + + Exceptions: + 1: no tags. 0.postDISTANCE[.dev0]+gHEX[.dirty] + """ + if pieces["closest-tag"]: + rendered = pieces["closest-tag"] + if pieces["distance"] or pieces["dirty"]: + rendered += ".post%d" % pieces["distance"] + if pieces["branch"] != "master": + rendered += ".dev0" + rendered += plus_or_dot(pieces) + rendered += "g%s" % pieces["short"] + if pieces["dirty"]: + rendered += ".dirty" + else: + # exception #1 + rendered = "0.post%d" % pieces["distance"] + if pieces["branch"] != "master": + rendered += ".dev0" + rendered += "+g%s" % pieces["short"] + if pieces["dirty"]: + rendered += ".dirty" + return rendered + + +def render_pep440_old(pieces): + """TAG[.postDISTANCE[.dev0]] . + + The ".dev0" means dirty. + + Exceptions: + 1: no tags. 0.postDISTANCE[.dev0] + """ + if pieces["closest-tag"]: + rendered = pieces["closest-tag"] + if pieces["distance"] or pieces["dirty"]: + rendered += ".post%d" % pieces["distance"] + if pieces["dirty"]: + rendered += ".dev0" + else: + # exception #1 + rendered = "0.post%d" % pieces["distance"] + if pieces["dirty"]: + rendered += ".dev0" + return rendered + + +def render_git_describe(pieces): + """TAG[-DISTANCE-gHEX][-dirty]. + + Like 'git describe --tags --dirty --always'. + + Exceptions: + 1: no tags. HEX[-dirty] (note: no 'g' prefix) + """ + if pieces["closest-tag"]: + rendered = pieces["closest-tag"] + if pieces["distance"]: + rendered += "-%d-g%s" % (pieces["distance"], pieces["short"]) + else: + # exception #1 + rendered = pieces["short"] + if pieces["dirty"]: + rendered += "-dirty" + return rendered + + +def render_git_describe_long(pieces): + """TAG-DISTANCE-gHEX[-dirty]. + + Like 'git describe --tags --dirty --always -long'. + The distance/hash is unconditional. + + Exceptions: + 1: no tags. HEX[-dirty] (note: no 'g' prefix) + """ + if pieces["closest-tag"]: + rendered = pieces["closest-tag"] + rendered += "-%d-g%s" % (pieces["distance"], pieces["short"]) + else: + # exception #1 + rendered = pieces["short"] + if pieces["dirty"]: + rendered += "-dirty" + return rendered + + +def render(pieces, style): + """Render the given version pieces into the requested style.""" + if pieces["error"]: + return {"version": "unknown", + "full-revisionid": pieces.get("long"), + "dirty": None, + "error": pieces["error"], + "date": None} + + if not style or style == "default": + style = "pep440" # the default + + if style == "pep440": + rendered = render_pep440(pieces) + elif style == "pep440-branch": + rendered = render_pep440_branch(pieces) + elif style == "pep440-pre": + rendered = render_pep440_pre(pieces) + elif style == "pep440-post": + rendered = render_pep440_post(pieces) + elif style == "pep440-post-branch": + rendered = render_pep440_post_branch(pieces) + elif style == "pep440-old": + rendered = render_pep440_old(pieces) + elif style == "git-describe": + rendered = render_git_describe(pieces) + elif style == "git-describe-long": + rendered = render_git_describe_long(pieces) + else: + raise ValueError("unknown style '%s'" % style) + + return {"version": rendered, "full-revisionid": pieces["long"], + "dirty": pieces["dirty"], "error": None, + "date": pieces.get("date")} + + +class VersioneerBadRootError(Exception): + """The project root directory is unknown or missing key files.""" + + +def get_versions(verbose=False): + """Get the project version from whatever source is available. + + Returns dict with two keys: 'version' and 'full'. + """ + if "versioneer" in sys.modules: + # see the discussion in cmdclass.py:get_cmdclass() + del sys.modules["versioneer"] + + root = get_root() + cfg = get_config_from_root(root) + + assert cfg.VCS is not None, "please set [versioneer]VCS= in setup.cfg" + handlers = HANDLERS.get(cfg.VCS) + assert handlers, "unrecognized VCS '%s'" % cfg.VCS + verbose = verbose or cfg.verbose + assert cfg.versionfile_source is not None, \ + "please set versioneer.versionfile_source" + assert cfg.tag_prefix is not None, "please set versioneer.tag_prefix" + + versionfile_abs = os.path.join(root, cfg.versionfile_source) + + # extract version from first of: _version.py, VCS command (e.g. 'git + # describe'), parentdir. This is meant to work for developers using a + # source checkout, for users of a tarball created by 'setup.py sdist', + # and for users of a tarball/zipball created by 'git archive' or github's + # download-from-tag feature or the equivalent in other VCSes. + + get_keywords_f = handlers.get("get_keywords") + from_keywords_f = handlers.get("keywords") + if get_keywords_f and from_keywords_f: + try: + keywords = get_keywords_f(versionfile_abs) + ver = from_keywords_f(keywords, cfg.tag_prefix, verbose) + if verbose: + print("got version from expanded keyword %s" % ver) + return ver + except NotThisMethod: + pass + + try: + ver = versions_from_file(versionfile_abs) + if verbose: + print("got version from file %s %s" % (versionfile_abs, ver)) + return ver + except NotThisMethod: + pass + + from_vcs_f = handlers.get("pieces_from_vcs") + if from_vcs_f: + try: + pieces = from_vcs_f(cfg.tag_prefix, root, verbose) + ver = render(pieces, cfg.style) + if verbose: + print("got version from VCS %s" % ver) + return ver + except NotThisMethod: + pass + + try: + if cfg.parentdir_prefix: + ver = versions_from_parentdir(cfg.parentdir_prefix, root, verbose) + if verbose: + print("got version from parentdir %s" % ver) + return ver + except NotThisMethod: + pass + + if verbose: + print("unable to compute version") + + return {"version": "0+unknown", "full-revisionid": None, + "dirty": None, "error": "unable to compute version", + "date": None} + + +def get_version(): + """Get the short version string for this project.""" + return get_versions()["version"] + + +def get_cmdclass(cmdclass=None): + """Get the custom setuptools subclasses used by Versioneer. + + If the package uses a different cmdclass (e.g. one from numpy), it + should be provide as an argument. + """ + if "versioneer" in sys.modules: + del sys.modules["versioneer"] + # this fixes the "python setup.py develop" case (also 'install' and + # 'easy_install .'), in which subdependencies of the main project are + # built (using setup.py bdist_egg) in the same python process. Assume + # a main project A and a dependency B, which use different versions + # of Versioneer. A's setup.py imports A's Versioneer, leaving it in + # sys.modules by the time B's setup.py is executed, causing B to run + # with the wrong versioneer. Setuptools wraps the sub-dep builds in a + # sandbox that restores sys.modules to it's pre-build state, so the + # parent is protected against the child's "import versioneer". By + # removing ourselves from sys.modules here, before the child build + # happens, we protect the child from the parent's versioneer too. + # Also see https://github.com/python-versioneer/python-versioneer/issues/52 + + cmds = {} if cmdclass is None else cmdclass.copy() + + # we add "version" to setuptools + from setuptools import Command + + class cmd_version(Command): + description = "report generated version string" + user_options = [] + boolean_options = [] + + def initialize_options(self): + pass + + def finalize_options(self): + pass + + def run(self): + vers = get_versions(verbose=True) + print("Version: %s" % vers["version"]) + print(" full-revisionid: %s" % vers.get("full-revisionid")) + print(" dirty: %s" % vers.get("dirty")) + print(" date: %s" % vers.get("date")) + if vers["error"]: + print(" error: %s" % vers["error"]) + cmds["version"] = cmd_version + + # we override "build_py" in setuptools + # + # most invocation pathways end up running build_py: + # distutils/build -> build_py + # distutils/install -> distutils/build ->.. + # setuptools/bdist_wheel -> distutils/install ->.. + # setuptools/bdist_egg -> distutils/install_lib -> build_py + # setuptools/install -> bdist_egg ->.. + # setuptools/develop -> ? + # pip install: + # copies source tree to a tempdir before running egg_info/etc + # if .git isn't copied too, 'git describe' will fail + # then does setup.py bdist_wheel, or sometimes setup.py install + # setup.py egg_info -> ? + + # pip install -e . and setuptool/editable_wheel will invoke build_py + # but the build_py command is not expected to copy any files. + + # we override different "build_py" commands for both environments + if 'build_py' in cmds: + _build_py = cmds['build_py'] + else: + from setuptools.command.build_py import build_py as _build_py + + class cmd_build_py(_build_py): + def run(self): + root = get_root() + cfg = get_config_from_root(root) + versions = get_versions() + _build_py.run(self) + if getattr(self, "editable_mode", False): + # During editable installs `.py` and data files are + # not copied to build_lib + return + # now locate _version.py in the new build/ directory and replace + # it with an updated value + if cfg.versionfile_build: + target_versionfile = os.path.join(self.build_lib, + cfg.versionfile_build) + print("UPDATING %s" % target_versionfile) + write_to_version_file(target_versionfile, versions) + cmds["build_py"] = cmd_build_py + + if 'build_ext' in cmds: + _build_ext = cmds['build_ext'] + else: + from setuptools.command.build_ext import build_ext as _build_ext + + class cmd_build_ext(_build_ext): + def run(self): + root = get_root() + cfg = get_config_from_root(root) + versions = get_versions() + _build_ext.run(self) + if self.inplace: + # build_ext --inplace will only build extensions in + # build/lib<..> dir with no _version.py to write to. + # As in place builds will already have a _version.py + # in the module dir, we do not need to write one. + return + # now locate _version.py in the new build/ directory and replace + # it with an updated value + if not cfg.versionfile_build: + return + target_versionfile = os.path.join(self.build_lib, + cfg.versionfile_build) + if not os.path.exists(target_versionfile): + print(f"Warning: {target_versionfile} does not exist, skipping " + "version update. This can happen if you are running build_ext " + "without first running build_py.") + return + print("UPDATING %s" % target_versionfile) + write_to_version_file(target_versionfile, versions) + cmds["build_ext"] = cmd_build_ext + + if "cx_Freeze" in sys.modules: # cx_freeze enabled? + from cx_Freeze.dist import build_exe as _build_exe + # nczeczulin reports that py2exe won't like the pep440-style string + # as FILEVERSION, but it can be used for PRODUCTVERSION, e.g. + # setup(console=[{ + # "version": versioneer.get_version().split("+", 1)[0], # FILEVERSION + # "product_version": versioneer.get_version(), + # ... + + class cmd_build_exe(_build_exe): + def run(self): + root = get_root() + cfg = get_config_from_root(root) + versions = get_versions() + target_versionfile = cfg.versionfile_source + print("UPDATING %s" % target_versionfile) + write_to_version_file(target_versionfile, versions) + + _build_exe.run(self) + os.unlink(target_versionfile) + with open(cfg.versionfile_source, "w") as f: + LONG = LONG_VERSION_PY[cfg.VCS] + f.write(LONG % + {"DOLLAR": "$", + "STYLE": cfg.style, + "TAG_PREFIX": cfg.tag_prefix, + "PARENTDIR_PREFIX": cfg.parentdir_prefix, + "VERSIONFILE_SOURCE": cfg.versionfile_source, + }) + cmds["build_exe"] = cmd_build_exe + del cmds["build_py"] + + if 'py2exe' in sys.modules: # py2exe enabled? + try: + from py2exe.setuptools_buildexe import py2exe as _py2exe + except ImportError: + from py2exe.distutils_buildexe import py2exe as _py2exe + + class cmd_py2exe(_py2exe): + def run(self): + root = get_root() + cfg = get_config_from_root(root) + versions = get_versions() + target_versionfile = cfg.versionfile_source + print("UPDATING %s" % target_versionfile) + write_to_version_file(target_versionfile, versions) + + _py2exe.run(self) + os.unlink(target_versionfile) + with open(cfg.versionfile_source, "w") as f: + LONG = LONG_VERSION_PY[cfg.VCS] + f.write(LONG % + {"DOLLAR": "$", + "STYLE": cfg.style, + "TAG_PREFIX": cfg.tag_prefix, + "PARENTDIR_PREFIX": cfg.parentdir_prefix, + "VERSIONFILE_SOURCE": cfg.versionfile_source, + }) + cmds["py2exe"] = cmd_py2exe + + # sdist farms its file list building out to egg_info + if 'egg_info' in cmds: + _egg_info = cmds['egg_info'] + else: + from setuptools.command.egg_info import egg_info as _egg_info + + class cmd_egg_info(_egg_info): + def find_sources(self): + # egg_info.find_sources builds the manifest list and writes it + # in one shot + super().find_sources() + + # Modify the filelist and normalize it + root = get_root() + cfg = get_config_from_root(root) + self.filelist.append('versioneer.py') + if cfg.versionfile_source: + # There are rare cases where versionfile_source might not be + # included by default, so we must be explicit + self.filelist.append(cfg.versionfile_source) + self.filelist.sort() + self.filelist.remove_duplicates() + + # The write method is hidden in the manifest_maker instance that + # generated the filelist and was thrown away + # We will instead replicate their final normalization (to unicode, + # and POSIX-style paths) + from setuptools import unicode_utils + normalized = [unicode_utils.filesys_decode(f).replace(os.sep, '/') + for f in self.filelist.files] + + manifest_filename = os.path.join(self.egg_info, 'SOURCES.txt') + with open(manifest_filename, 'w') as fobj: + fobj.write('\n'.join(normalized)) + + cmds['egg_info'] = cmd_egg_info + + # we override different "sdist" commands for both environments + if 'sdist' in cmds: + _sdist = cmds['sdist'] + else: + from setuptools.command.sdist import sdist as _sdist + + class cmd_sdist(_sdist): + def run(self): + versions = get_versions() + self._versioneer_generated_versions = versions + # unless we update this, the command will keep using the old + # version + self.distribution.metadata.version = versions["version"] + return _sdist.run(self) + + def make_release_tree(self, base_dir, files): + root = get_root() + cfg = get_config_from_root(root) + _sdist.make_release_tree(self, base_dir, files) + # now locate _version.py in the new base_dir directory + # (remembering that it may be a hardlink) and replace it with an + # updated value + target_versionfile = os.path.join(base_dir, cfg.versionfile_source) + print("UPDATING %s" % target_versionfile) + write_to_version_file(target_versionfile, + self._versioneer_generated_versions) + cmds["sdist"] = cmd_sdist + + return cmds + + +CONFIG_ERROR = """ +setup.cfg is missing the necessary Versioneer configuration. You need +a section like: + + [versioneer] + VCS = git + style = pep440 + versionfile_source = src/myproject/_version.py + versionfile_build = myproject/_version.py + tag_prefix = + parentdir_prefix = myproject- + +You will also need to edit your setup.py to use the results: + + import versioneer + setup(version=versioneer.get_version(), + cmdclass=versioneer.get_cmdclass(), ...) + +Please read the docstring in ./versioneer.py for configuration instructions, +edit setup.cfg, and re-run the installer or 'python versioneer.py setup'. +""" + +SAMPLE_CONFIG = """ +# See the docstring in versioneer.py for instructions. Note that you must +# re-run 'versioneer.py setup' after changing this section, and commit the +# resulting files. + +[versioneer] +#VCS = git +#style = pep440 +#versionfile_source = +#versionfile_build = +#tag_prefix = +#parentdir_prefix = + +""" + +OLD_SNIPPET = """ +from ._version import get_versions +__version__ = get_versions()['version'] +del get_versions +""" + +INIT_PY_SNIPPET = """ +from . import {0} +__version__ = {0}.get_versions()['version'] +""" + + +def do_setup(): + """Do main VCS-independent setup function for installing Versioneer.""" + root = get_root() + try: + cfg = get_config_from_root(root) + except (OSError, configparser.NoSectionError, + configparser.NoOptionError) as e: + if isinstance(e, (OSError, configparser.NoSectionError)): + print("Adding sample versioneer config to setup.cfg", + file=sys.stderr) + with open(os.path.join(root, "setup.cfg"), "a") as f: + f.write(SAMPLE_CONFIG) + print(CONFIG_ERROR, file=sys.stderr) + return 1 + + print(" creating %s" % cfg.versionfile_source) + with open(cfg.versionfile_source, "w") as f: + LONG = LONG_VERSION_PY[cfg.VCS] + f.write(LONG % {"DOLLAR": "$", + "STYLE": cfg.style, + "TAG_PREFIX": cfg.tag_prefix, + "PARENTDIR_PREFIX": cfg.parentdir_prefix, + "VERSIONFILE_SOURCE": cfg.versionfile_source, + }) + + ipy = os.path.join(os.path.dirname(cfg.versionfile_source), + "__init__.py") + if os.path.exists(ipy): + try: + with open(ipy, "r") as f: + old = f.read() + except OSError: + old = "" + module = os.path.splitext(os.path.basename(cfg.versionfile_source))[0] + snippet = INIT_PY_SNIPPET.format(module) + if OLD_SNIPPET in old: + print(" replacing boilerplate in %s" % ipy) + with open(ipy, "w") as f: + f.write(old.replace(OLD_SNIPPET, snippet)) + elif snippet not in old: + print(" appending to %s" % ipy) + with open(ipy, "a") as f: + f.write(snippet) + else: + print(" %s unmodified" % ipy) + else: + print(" %s doesn't exist, ok" % ipy) + ipy = None + + # Make VCS-specific changes. For git, this means creating/changing + # .gitattributes to mark _version.py for export-subst keyword + # substitution. + do_vcs_install(cfg.versionfile_source, ipy) + return 0 + + +def scan_setup_py(): + """Validate the contents of setup.py against Versioneer's expectations.""" + found = set() + setters = False + errors = 0 + with open("setup.py", "r") as f: + for line in f.readlines(): + if "import versioneer" in line: + found.add("import") + if "versioneer.get_cmdclass()" in line: + found.add("cmdclass") + if "versioneer.get_version()" in line: + found.add("get_version") + if "versioneer.VCS" in line: + setters = True + if "versioneer.versionfile_source" in line: + setters = True + if len(found) != 3: + print("") + print("Your setup.py appears to be missing some important items") + print("(but I might be wrong). Please make sure it has something") + print("roughly like the following:") + print("") + print(" import versioneer") + print(" setup( version=versioneer.get_version(),") + print(" cmdclass=versioneer.get_cmdclass(), ...)") + print("") + errors += 1 + if setters: + print("You should remove lines like 'versioneer.VCS = ' and") + print("'versioneer.versionfile_source = ' . This configuration") + print("now lives in setup.cfg, and should be removed from setup.py") + print("") + errors += 1 + return errors + + +def setup_command(): + """Set up Versioneer and exit with appropriate error code.""" + errors = do_setup() + errors += scan_setup_py() + sys.exit(1 if errors else 0) + + +if __name__ == "__main__": + cmd = sys.argv[1] + if cmd == "setup": + setup_command()