diff --git a/QA/doqmtests.mpi b/QA/doqmtests.mpi index 0a6ea85d98..0c2d9e6714 100755 --- a/QA/doqmtests.mpi +++ b/QA/doqmtests.mpi @@ -627,6 +627,8 @@ let "myexit+=$?" let "myexit+=$?" ./runtests.mpi.unix procs $np back_to_atguess let "myexit+=$?" +./runtests.mpi.unix procs $np chem_library_h4_sto6g_0.000 +let "myexit+=$?" # superheavy elements check source ./qa_funcs.sh strings -a $(get_nwchem_executable) |grep Tennessine >& /dev/null diff --git a/QA/tests/chem_library_h4_sto6g_0.000/chem_library_h4_sto6g_0.000.nw b/QA/tests/chem_library_h4_sto6g_0.000/chem_library_h4_sto6g_0.000.nw new file mode 100644 index 0000000000..a835857c5d --- /dev/null +++ b/QA/tests/chem_library_h4_sto6g_0.000/chem_library_h4_sto6g_0.000.nw @@ -0,0 +1,47 @@ +start h4_sto6g_0.000 + + +geometry units angstrom +symmetry c1 +H -1.000 0.000 0.000 +H 1.000 0.000 0.000 +H -1.000 2.000 0.000 +H 1.000 2.000 0.000 +end + +basis + * library sto-6g +end + +scf +thresh 1.0e-8 +tol2e 1.0e-9 +singlet +rhf +maxiter 200 +end + +tce +ccsd +2eorb +2emet 13 +tilesize 1 +thresh 1.0d-8 +end + +echo +set tce:print_integrals T +set tce:qorb 4 +set tce:qela 2 +set tce:qelb 2 + +task tce energy + +mcscf + active 4 + actelec 4 + multiplicity 1 +end + +task mcscf + diff --git a/QA/tests/chem_library_h4_sto6g_0.000/chem_library_h4_sto6g_0.000.out b/QA/tests/chem_library_h4_sto6g_0.000/chem_library_h4_sto6g_0.000.out new file mode 100644 index 0000000000..61c4016036 --- /dev/null +++ b/QA/tests/chem_library_h4_sto6g_0.000/chem_library_h4_sto6g_0.000.out @@ -0,0 +1,976 @@ + argument 1 = h4_sto6g_0.000.nw + + + +============================== echo of input deck ============================== +start h4_sto6g_0.000 + +memory stack 100 mb heap 100 mb global 200 mb noverify + +geometry units angstrom +symmetry c1 +H -1.000 0.000 0.000 +H 1.000 0.000 0.000 +H -1.000 2.000 0.000 +H 1.000 2.000 0.000 +end + +basis + * library sto-6g +end + +scf +thresh 1.0e-8 +tol2e 1.0e-9 +singlet +rhf +maxiter 200 +end + +tce +ccsd +2eorb +2emet 13 +tilesize 1 +thresh 1.0d-8 +end + +echo +set tce:print_integrals T +set tce:qorb 4 +set tce:qela 2 +set tce:qelb 2 + +task tce energy + +mcscf + active 4 + actelec 4 + multiplicity 1 +end + +task mcscf + +================================================================================ + + + + + + + Northwest Computational Chemistry Package (NWChem) 6.8 + ------------------------------------------------------ + + + Environmental Molecular Sciences Laboratory + Pacific Northwest National Laboratory + Richland, WA 99352 + + Copyright (c) 1994-2018 + Pacific Northwest National Laboratory + Battelle Memorial Institute + + NWChem is an open-source computational chemistry package + distributed under the terms of the + Educational Community License (ECL) 2.0 + A copy of the license is included with this distribution + in the LICENSE.TXT file + + ACKNOWLEDGMENT + -------------- + + This software and its documentation were developed at the + EMSL at Pacific Northwest National Laboratory, a multiprogram + national laboratory, operated for the U.S. Department of Energy + by Battelle under Contract Number DE-AC05-76RL01830. Support + for this work was provided by the Department of Energy Office + of Biological and Environmental Research, Office of Basic + Energy Sciences, and the Office of Advanced Scientific Computing. + + + Job information + --------------- + + hostname = WE33103 + program = ../../../bin/MACX64/nwchem + date = Wed Oct 17 22:33:23 2018 + + compiled = Wed_Oct_17_18:54:02_2018 + source = /Users/sriram/code/nwchem + nwchem branch = Development + nwchem revision = nwchem_on_git-615-g0740386aa + ga revision = 5.6.5 + use scalapack = F + input = h4_sto6g_0.000.nw + prefix = h4_sto6g_0.000. + data base = ./h4_sto6g_0.000.db + status = startup + nproc = 1 + time left = -1s + + + + Memory information + ------------------ + + heap = 13107196 doubles = 100.0 Mbytes + stack = 13107201 doubles = 100.0 Mbytes + global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack) + total = 52428797 doubles = 400.0 Mbytes + verify = no + hardfail = no + + + Directory information + --------------------- + + 0 permanent = . + 0 scratch = . + + + + + NWChem Input Module + ------------------- + + + + Scaling coordinates for geometry "geometry" by 1.889725989 + (inverse scale = 0.529177249) + + Turning off AUTOSYM since + SYMMETRY directive was detected! + + + ------ + auto-z + ------ + 1 autoz failed with cvr_scaling = 1.2 changing to 1.3 + 2 autoz failed with cvr_scaling = 1.3 changing to 1.4 + 3 autoz failed with cvr_scaling = 1.4 changing to 1.5 + 4 autoz failed with cvr_scaling = 1.5 changing to 1.6 + 5 autoz failed with cvr_scaling = 1.6 changing to 1.7 + + AUTOZ failed to generate good internal coordinates. + Cartesian coordinates will be used in optimizations. + + + + Geometry "geometry" -> "" + ------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 H 1.0000 -1.00000000 -1.00000000 0.00000000 + 2 H 1.0000 1.00000000 -1.00000000 0.00000000 + 3 H 1.0000 -1.00000000 1.00000000 0.00000000 + 4 H 1.0000 1.00000000 1.00000000 0.00000000 + + Atomic Mass + ----------- + + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 1.4325393192 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + + XYZ format geometry + ------------------- + 4 + geometry + H -1.00000000 -1.00000000 0.00000000 + H 1.00000000 -1.00000000 0.00000000 + H -1.00000000 1.00000000 0.00000000 + H 1.00000000 1.00000000 0.00000000 + + + + Summary of "ao basis" -> "" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + * sto-6g on all atoms + + + Basis "ao basis" -> "ao basis" (cartesian) + ----- + H (Hydrogen) + ------------ + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 3.55232212E+01 0.009164 + 1 S 6.51314373E+00 0.049361 + 1 S 1.82214290E+00 0.168538 + 1 S 6.25955266E-01 0.370563 + 1 S 2.43076747E-01 0.416492 + 1 S 1.00112428E-01 0.130334 + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-6g 1 1 1s + + + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 4 + atoms = 4 + closed shells = 2 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = atomic + output vectors = ./h4_sto6g_0.000.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-6g 1 1 1s + + + + Forming initial guess at 0.0s + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -1.88415622 + + Non-variational initial energy + ------------------------------ + + Total energy = -1.126862 + 1-e energy = -4.748203 + 2-e energy = 2.188802 + HOMO = -0.068137 + LUMO = -0.068137 + + + Starting SCF solution at 0.0s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-08 + Maximum no. of iterations : 200 + Final Fock-matrix accuracy: 1.000E-09 + ---------------------------------------------- + + + #quartets = 5.500D+01 #integrals = 5.500D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./h4_sto6g_0.000.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = 253204 + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.4475810903 3.00D-01 2.95D-01 0.1 + 2 -1.5310490731 2.20D-01 2.09D-01 0.1 + 3 -1.5395686400 2.50D-01 2.47D-01 0.1 + 4 -1.5584578162 2.09D-02 2.07D-02 0.1 + 5 -1.5585826990 1.08D-05 1.06D-05 0.1 + 6 -1.5585826991 2.02D-15 1.55D-15 0.1 + + + Final RHF results + ------------------ + + Total SCF energy = -1.558582699065 + One-electron energy = -4.914754396756 + Two-electron energy = 1.923632378474 + Nuclear repulsion energy = 1.432539319217 + + Time for solution = 0.1s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3311 + 2 -0.2027 + 3 0.0541 + 4 0.1667 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.310848D-01 + MO Center= 1.5D-15, 1.9D-15, 0.0D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.443803 1 H s 2 0.443803 2 H s + 3 0.443803 3 H s 4 0.443803 4 H s + + Vector 2 Occ=2.000000D+00 E=-2.026600D-01 + MO Center= 2.2D-16, -1.9D-15, 0.0D+00, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.507537 1 H s 2 0.507537 2 H s + 3 -0.507537 3 H s 4 -0.507537 4 H s + + Vector 3 Occ=0.000000D+00 E= 5.409092D-02 + MO Center= -1.7D-15, 1.9D-15, 0.0D+00, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.507537 1 H s 2 -0.507537 2 H s + 3 0.507537 3 H s 4 -0.507537 4 H s + + Vector 4 Occ=0.000000D+00 E= 1.667237D-01 + MO Center= -2.2D-16, -2.0D-15, 0.0D+00, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.562661 1 H s 2 -0.562661 2 H s + 3 -0.562661 3 H s 4 0.562661 4 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 14.396031560622 0.000000000000 0.000000000000 + 0.000000000000 14.396031560622 0.000000000000 + 0.000000000000 0.000000000000 28.792063121243 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + 4 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 0.000000 4.000000 + + 1 1 0 0 -0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 + + 2 2 0 0 -1.544296 0.000000 14.284257 + 2 1 1 0 -0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.956514 0.000000 14.284257 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -2.749383 0.000000 0.000000 + + + Parallel integral file used 1 records with 0 large values + + ------------------------------------ + Number of active orbitals 4 + Number of active alpha electrons 2 + Number of active beta electrons 2 + ------------------------------------ + NWChem Extensible Many-Electron Theory Module + --------------------------------------------- + + ====================================================== + This portion of the program was automatically + generated by a Tensor Contraction Engine (TCE). + The development of this portion of the program + and TCE was supported by US Department of Energy, + Office of Science, Office of Basic Energy Science. + TCE is a product of Battelle and PNNL. + Please cite: S.Hirata, J.Phys.Chem.A 107, 9887 (2003). + ====================================================== + + General Information + ------------------- + Number of processors : 1 + Wavefunction type : Restricted Hartree-Fock + No. of electrons : 4 + Alpha electrons : 2 + Beta electrons : 2 + No. of orbitals : 8 + Alpha orbitals : 4 + Beta orbitals : 4 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : singlet + Number of AO functions : 4 + Number of AO shells : 4 + Use of symmetry is : off + Symmetry adaption is : off + Schwarz screening : 0.10D-08 + + Correlation Information + ----------------------- + Calculation type : Coupled-cluster singles & doubles + Perturbative correction : none + Max iterations : 100 + Residual threshold : 0.10D-07 + T(0) DIIS level shift : 0.00D+00 + L(0) DIIS level shift : 0.00D+00 + T(1) DIIS level shift : 0.00D+00 + L(1) DIIS level shift : 0.00D+00 + T(R) DIIS level shift : 0.00D+00 + T(I) DIIS level shift : 0.00D+00 + CC-T/L Amplitude update : 5-th order DIIS + I/O scheme : Global Array Library + L-threshold : 0.10D-07 + EOM-threshold : 0.10D-07 + no EOMCCSD initial starts read in + TCE RESTART OPTIONS + READ_INT: F + WRITE_INT: F + READ_TA: F + WRITE_TA: F + READ_XA: F + WRITE_XA: F + READ_IN3: F + WRITE_IN3: F + SLICE: F + D4D5: F + + Memory Information + ------------------ + Available GA space size is 26214384 doubles + Available MA space size is 26213636 doubles + + Maximum block size supplied by input + Maximum block size 1 doubles + + tile_dim = 1 + + Block Spin Irrep Size Offset Alpha + ------------------------------------------------- + 1 alpha a 1 doubles 0 1 + 2 alpha a 1 doubles 1 2 + 3 beta a 1 doubles 2 1 + 4 beta a 1 doubles 3 2 + 5 alpha a 1 doubles 4 5 + 6 alpha a 1 doubles 5 6 + 7 beta a 1 doubles 6 5 + 8 beta a 1 doubles 7 6 + + Global array virtual files algorithm will be used + + Parallel file system coherency ......... OK + + #quartets = 5.500D+01 #integrals = 5.500D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./h4_sto6g_0.000.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = 253204 + No. of bits per label = 8 No. of bits per value = 64 + + + Fock matrix recomputed + 1-e file size = 16 + 1-e file name = ./h4_sto6g_0.000.f1 + Cpu & wall time / sec 0.0 0.0 + 4-electron integrals stored in orbital form + + v2 file size = 55 + 4-index algorithm nr. 13 is used + imaxsize = 30 + imaxsize ichop = 0 + begin_one_electron_integrals + 1 1 -1.2879190027 + 2 2 -1.1694581957 + 3 3 -1.1694581957 + 4 4 -1.0681626235 + end_one_electron_integrals + begin_two_electron_integrals + 1 1 1 1 0.3646136201 + 2 1 2 1 0.1433289560 + 3 1 3 1 0.1433289560 + 4 1 4 1 0.1099299382 + 4 1 3 2 0.1118477125 + 2 2 1 1 0.3677747674 + 2 2 2 2 0.3745776007 + 3 2 3 2 0.1138034916 + 4 2 3 1 0.1493678949 + 4 2 4 2 0.1580235165 + 3 3 1 1 0.3677747674 + 3 3 2 2 0.3725660122 + 3 3 3 3 0.3745776007 + 4 3 2 1 0.1493678949 + 4 3 4 3 0.1580235165 + 4 4 1 1 0.3718448358 + 4 4 2 2 0.3795750340 + 4 4 3 3 0.3795750340 + 4 4 4 4 0.3871585058 + end_two_electron_integrals + enrep_tce = 1.4325393192167255 + EHF(A) = -1.55858270 + EHF(total) = -1.55858270 + Shift (HFtot-HFA) = 0.00000000 + Cpu & wall time / sec 0.0 0.0 + T1-number-of-tasks 4 + + t1 file size = 4 + t1 file name = ./h4_sto6g_0.000.t1 + t1 file handle = -998 + T2-number-of-boxes 25 + + t2 file size = 25 + t2 file name = ./h4_sto6g_0.000.t2 + t2 file handle = -996 + + CCSD iterations + ----------------------------------------------------------------- + Iter Residuum Correlation Cpu Wall V2*C2 + ----------------------------------------------------------------- + 1 0.2086421996188 -0.1938533915487 0.0 0.0 0.0 + 2 0.0886754004553 -0.2905395619192 0.0 0.0 0.0 + 3 0.0334397799037 -0.3345179406264 0.0 0.0 0.0 + 4 0.0234358714227 -0.3456972507209 0.0 0.0 0.0 + 5 0.0213432533867 -0.3496898898568 0.0 0.0 0.0 + MICROCYCLE DIIS UPDATE: 5 5 + 6 0.0211633090322 -0.3532443187390 0.0 0.0 0.0 + 7 0.0145719830588 -0.3586833843038 0.0 0.0 0.0 + 8 0.0131277699051 -0.3609604357158 0.0 0.0 0.0 + 9 0.0120067172720 -0.3624001349155 0.0 0.0 0.0 + 10 0.0108029545655 -0.3639635044828 0.0 0.0 0.0 + MICROCYCLE DIIS UPDATE: 10 5 + 11 0.0081056640434 -0.3775549149960 0.0 0.0 0.0 + 12 0.0045275653133 -0.3811758635452 0.0 0.0 0.0 + 13 0.0042392466689 -0.3810398794606 0.0 0.0 0.0 + 14 0.0037815006424 -0.3806581335810 0.0 0.0 0.0 + 15 0.0031827585311 -0.3799552617417 0.0 0.0 0.0 + MICROCYCLE DIIS UPDATE: 15 5 + 16 0.0005280532695 -0.3767171373424 0.0 0.0 0.0 + 17 0.0003387525716 -0.3768172730609 0.0 0.0 0.0 + 18 0.0002719597343 -0.3768443725577 0.0 0.0 0.0 + 19 0.0002053443986 -0.3767930887007 0.0 0.0 0.0 + 20 0.0001725553013 -0.3767730253708 0.0 0.0 0.0 + MICROCYCLE DIIS UPDATE: 20 5 + 21 0.0000475946600 -0.3766126242971 0.0 0.0 0.0 + 22 0.0000193036387 -0.3766048745793 0.0 0.0 0.0 + 23 0.0000112084551 -0.3765985614792 0.0 0.0 0.0 + 24 0.0000099474434 -0.3765998510800 0.0 0.0 0.0 + 25 0.0000084917405 -0.3766002369083 0.0 0.0 0.0 + MICROCYCLE DIIS UPDATE: 25 5 + 26 0.0000035061664 -0.3766074917920 0.0 0.0 0.0 + 27 0.0000015100024 -0.3766079552586 0.0 0.0 0.0 + 28 0.0000009547480 -0.3766084050344 0.0 0.0 0.0 + 29 0.0000007639003 -0.3766084404210 0.0 0.0 0.0 + 30 0.0000005678892 -0.3766086169251 0.0 0.0 0.0 + MICROCYCLE DIIS UPDATE: 30 5 + 31 0.0000000804944 -0.3766091240843 0.0 0.0 0.0 + 32 0.0000000426070 -0.3766091190729 0.0 0.0 0.0 + 33 0.0000000373234 -0.3766091181993 0.0 0.0 0.0 + 34 0.0000000338732 -0.3766091228459 0.0 0.0 0.0 + 35 0.0000000287800 -0.3766091277698 0.0 0.0 0.0 + MICROCYCLE DIIS UPDATE: 35 5 + 36 0.0000000041163 -0.3766091584792 0.0 0.0 0.0 + ----------------------------------------------------------------- + Iterations converged + CCSD correlation energy / hartree = -0.376609158479174 + CCSD total energy / hartree = -1.935191857544205 + + Singles contributions + + Doubles contributions + 3a (alpha) 4a (alpha) --- 1a (alpha) 2a (alpha) -0.1347190647 + 3a (alpha) 3a (beta ) --- 1a (alpha) 1a (beta ) -0.1519716688 + 3a (alpha) 3a (beta ) --- 2a (alpha) 2a (beta ) -0.8168434309 + 3a (alpha) 4a (beta ) --- 1a (alpha) 2a (beta ) -0.4168886691 + 3a (alpha) 4a (beta ) --- 2a (alpha) 1a (beta ) -0.2821696044 + 4a (alpha) 3a (beta ) --- 1a (alpha) 2a (beta ) -0.2821696044 + 4a (alpha) 3a (beta ) --- 2a (alpha) 1a (beta ) -0.4168886691 + 4a (alpha) 4a (beta ) --- 1a (alpha) 1a (beta ) -0.3574008463 + 4a (alpha) 4a (beta ) --- 2a (alpha) 2a (beta ) -0.1569990832 + Ground state specification for QC: + exp(T)|Ref>~(1+T)|Ref> + ------- a(p)+/a(q) strings ---------- + + singles norm + + doubles norm + + Reference string + 0.64740952845036082 :(1a)+ (2a)+ (1b)+ (2b)+ |0> + + Singles strings + + Doubles strings + -8.7218406122621550E-002 :(3a)+ (4a)+ (2a) (1a) (1a)+ (2a)+ (1b)+ (2b)+ |0> + -8.7218406122621550E-002 :(3b)+ (4b)+ (2b) (1b) (1a)+ (2a)+ (1b)+ (2b)+ |0> + -9.8387906410701845E-002 :(3a)+ (3b)+ (1b) (1a) (1a)+ (2a)+ (1b)+ (2b)+ |0> + -0.52883222041933264 :(3a)+ (3b)+ (2b) (2a) (1a)+ (2a)+ (1b)+ (2b)+ |0> + -0.26989769666894065 :(3a)+ (4b)+ (2b) (1a) (1a)+ (2a)+ (1b)+ (2b)+ |0> + -0.18267929054631912 :(3a)+ (4b)+ (1b) (2a) (1a)+ (2a)+ (1b)+ (2b)+ |0> + -0.18267929054631940 :(4a)+ (3b)+ (2b) (1a) (1a)+ (2a)+ (1b)+ (2b)+ |0> + -0.26989769666894053 :(4a)+ (3b)+ (1b) (2a) (1a)+ (2a)+ (1b)+ (2b)+ |0> + -0.23138471336238139 :(4a)+ (4b)+ (1b) (1a) (1a)+ (2a)+ (1b)+ (2b)+ |0> + -0.10164270242282147 :(4a)+ (4b)+ (2b) (2a) (1a)+ (2a)+ (1b)+ (2b)+ |0> + ------------------------------------- + + Parallel integral file used 1 records with 0 large values + + + Task times cpu: 1.3s wall: 1.3s + + + NWChem Input Module + ------------------- + + + + NWChem Direct MCSCF Module + -------------------------- + + + ----------------------------------- + Basis functions: 4 + Inactive shells: 0 + Active shells: 4 + Active electrons: 4 + Symmetry: a + Multiplicity: 1 + Orbital rotations: 0 + ----------------------------------- + + ----------------------------------- + E2 extrapolation: F + Conjugacy: T + Micro CI relax: T + Canonical orbitals: T + Maximum iterations: 20 + Converge threshold: 1.00E-04 + Conjugacy resets: 20 + Initial levelshift: 0.10 + ----------------------------------- + + input molecular orbitals = ./h4_sto6g_0.000.movecs + output molecular orbtials = ./h4_sto6g_0.000.movecs + + No. of determinants: 36 + + + Starting Orbital Energies + -0.331085 -0.202660 0.054091 0.166724 + + Orbital Symmetry Irreps +a a a a + + #quartets = 5.500D+01 #integrals = 5.500D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./h4_sto6g_0.000.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = 253204 + No. of bits per label = 8 No. of bits per value = 64 + + + + + %%%%% MacroIteration 1 %%%%% + + + Number of sigma calls: 8 + o<<<<< (aa): 0.00 + o<<<<< (bb): 0.00 + o<<<<< (ab): 0.00 + o<<<<< (total) 0.00 + o<<<<< (aa) ff 0.00 + o<<<<< (aa) gop 0.00 + o<<<<< (aa) dot 0.00 + o<<<<< (ab) str 0.00 + o<<<<< (ab) gath 0.00 + o<<<<< (ab) dotab 0.00 + o<<<<< (ab) scat 0.00 + o<<<<< (ab) sync 0.00 + o<<<<< Density 0.00 + o<<<<< Density one 0.00 + o<<<<< Density two 0.00 + o<<<<< Density ab 0.00 + o<<<<< Spin adapt 0.00 + o<<<<< Symm adapt 0.00 + + o<<<<< (ab) max sync: 0.00 + + >>>| Valence CI: -3.348066957828 + >>>| MCSCF energy: -1.915527638611 + >>>| Gradient norm: 0.000000000D+00 + + + + + ============================== + MCSCF Converged + ============================== + + + + Canonical Eigenvalues + + 1 + 1 -0.3311 + 2 -0.2027 + 3 0.0541 + 4 0.1667 + + + Converged CI vector + + Index Coefficient Config. Occupation + 1 -0.58355935 1 2 1 2 + 6 0.12797814 1 2 3 4 + 8 0.58355935 1 3 1 3 + 11 -0.12797814 1 3 2 4 + 21 -0.25595628 1 4 2 3 + 16 -0.25595628 2 3 1 4 + 26 -0.12797814 2 4 1 3 + 29 0.24736220 2 4 2 4 + 31 0.12797814 3 4 1 2 + 36 -0.24736220 3 4 3 4 + + Number of sigma calls: 1 + o<<<<< (aa): 0.00 + o<<<<< (bb): 0.00 + o<<<<< (ab): 0.00 + o<<<<< (total) 0.00 + o<<<<< (aa) ff 0.00 + o<<<<< (aa) gop 0.00 + o<<<<< (aa) dot 0.00 + o<<<<< (ab) str 0.00 + o<<<<< (ab) gath 0.00 + o<<<<< (ab) dotab 0.00 + o<<<<< (ab) scat 0.00 + o<<<<< (ab) sync 0.00 + o<<<<< Density 0.00 + o<<<<< Density one 0.00 + o<<<<< Density two 0.00 + o<<<<< Density ab 0.00 + o<<<<< Spin adapt 0.00 + o<<<<< Symm adapt 0.00 + + o<<<<< (ab) max sync: 0.00 + + + + Natural orbital occupation numbers + + 1 + 1 1.5587 + 2 1.0000 + 3 1.0000 + 4 0.4413 + + + Number of sigma calls: 8 + o<<<<< (aa): 0.00 + o<<<<< (bb): 0.00 + o<<<<< (ab): 0.00 + o<<<<< (total) 0.00 + o<<<<< (aa) ff 0.00 + o<<<<< (aa) gop 0.00 + o<<<<< (aa) dot 0.00 + o<<<<< (ab) str 0.00 + o<<<<< (ab) gath 0.00 + o<<<<< (ab) dotab 0.00 + o<<<<< (ab) scat 0.00 + o<<<<< (ab) sync 0.00 + o<<<<< Density 0.00 + o<<<<< Density one 0.00 + o<<<<< Density two 0.00 + o<<<<< Density ab 0.00 + o<<<<< Spin adapt 0.00 + o<<<<< Symm adapt 0.00 + + o<<<<< (ab) max sync: 0.00 + + + Final MCSCF results + ------------------- + + Total MCSCF energy = -1.915527638611 + Gradient norm = 0.0D+00 + + CPU time for solution = 0.1s + Wall time for solution = 0.1s + + + + Analysis of MCSCF natural orbitals + ---------------------------------- + + Vector 1 Occ=1.558707D+00 E=-3.310848D-01 Symmetry=a + MO Center= 1.5D-15, 1.8D-15, 0.0D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.443803 1 H s 2 0.443803 2 H s + 3 0.443803 3 H s 4 0.443803 4 H s + + Vector 2 Occ=1.000000D+00 E=-2.026600D-01 Symmetry=a + MO Center= 1.7D-16, -2.0D-15, 0.0D+00, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.507537 1 H s 2 0.507537 2 H s + 3 -0.507537 3 H s 4 -0.507537 4 H s + + Vector 3 Occ=1.000000D+00 E= 5.409092D-02 Symmetry=a + MO Center= -1.7D-15, 1.9D-15, 0.0D+00, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.507537 1 H s 2 -0.507537 2 H s + 3 0.507537 3 H s 4 -0.507537 4 H s + + Vector 4 Occ=4.412931D-01 E= 1.667237D-01 Symmetry=a + MO Center= -2.2D-16, -2.0D-15, 0.0D+00, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.562661 1 H s 2 -0.562661 2 H s + 3 -0.562661 3 H s 4 0.562661 4 H s + + + Wrote Lagrangian and 1- and 2-particle density matrices to ./h4_sto6g_0.000.mcpdm + + + Multipole analysis of the density + --------------------------------- + + L x y z total nuclear + - - - - ----- ------- + 0 0 0 0 -0.000000 4.000000 + + 1 1 0 0 -0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 + + 2 2 0 0 -2.456785 14.284257 + 2 1 1 0 -0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 + 2 0 2 0 -2.456785 14.284257 + 2 0 1 1 0.000000 0.000000 + 2 0 0 2 -2.662970 0.000000 + + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + 4 H 1 1.00 1.00 + + Mulliken analysis of the active space density + --------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + 4 H 1 1.00 1.00 + + Parallel integral file used 1 records with 0 large values + + + Task times cpu: 0.1s wall: 0.1s + + + NWChem Input Module + ------------------- + + + Summary of allocated global arrays +----------------------------------- + No active global arrays + + + + GA Statistics for process 0 + ------------------------------ + + create destroy get put acc scatter gather read&inc +calls: 4299 4299 3.03e+05 7744 6.44e+04 32 0 7.68e+04 +number of processes/call 1.00e+00 1.00e+00 1.00e+00 0.00e+00 0.00e+00 +bytes total: 2.57e+06 1.55e+05 5.44e+05 7.62e+03 0.00e+00 6.14e+05 +bytes remote: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 +Max memory consumed for GA by this process: 8304 bytes + +MA_summarize_allocated_blocks: starting scan ... +MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks +MA usage statistics: + + allocation statistics: + heap stack + ---- ----- + current number of blocks 0 0 + maximum number of blocks 18 33 + current total bytes 0 0 + maximum total bytes 1120136 22509096 + maximum total K-bytes 1121 22510 + maximum total M-bytes 2 23 + + + CITATION + -------- + Please cite the following reference when publishing + results obtained with NWChem: + + M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, + T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha, + E. Apra, T.L. Windus, W.A. de Jong + "NWChem: a comprehensive and scalable open-source + solution for large scale molecular simulations" + Comput. Phys. Commun. 181, 1477 (2010) + doi:10.1016/j.cpc.2010.04.018 + + AUTHORS + ------- + E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, + T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus, + J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata, + S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, W. Ma, M. Klemm, O. Villa, + Y. Chen, V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, V. Konjkov, + D. Mejia-Rodriguez, T. Risthaus, M. Malagoli, A. Marenich, + A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, + P.-D. Fan, A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr, + M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, + M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, L. Jensen, M. Swart, + Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, + G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, + J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, D. E. Bernholdt, + P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. J. O. Deegan, K. Dyall, + D. Elwood, E. Glendening, M. Gutowski, A. C. Hess, J. Jaffe, B. G. Johnson, + J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng, + T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone, + M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang. + + Total times cpu: 1.4s wall: 1.4s