From 21d3183da251f2318991e2563f73e7855a48ca72 Mon Sep 17 00:00:00 2001
From: Votca Bot <github@votca.org>
Date: Fri, 1 Sep 2023 05:27:09 +0000
Subject: [PATCH] Documentation Update for
 votca/votca@4645704e18767051905d821447f6f211c55475f6

---
 .doctrees/environment.pickle                  |  Bin 1009984 -> 1009984 bytes
 .../xtp-tutorials/DFTGWBSE_ENERGY.ipynb       |   94 +-
 .../nbsphinx/xtp-tutorials/LAMMPS_KMC.ipynb   |   62 +-
 .../nbsphinx/xtp-tutorials/QMMM_GROMACS.ipynb | 5058 ++++++++---------
 .../nbsphinx/xtp-tutorials/QMMM_LAMMPS.ipynb  | 1436 ++---
 .doctrees/tools/reference.doctree             |  Bin 6039 -> 6039 bytes
 .doctrees/tools/votca_property.doctree        |  Bin 5229 -> 5229 bytes
 .../xtp-tutorials/DFTGWBSE_ENERGY.doctree     |  Bin 75230 -> 75188 bytes
 .doctrees/xtp-tutorials/LAMMPS_KMC.doctree    |  Bin 70794 -> 70794 bytes
 .doctrees/xtp-tutorials/QMMM_GROMACS.doctree  |  Bin 3098097 -> 3083875 bytes
 .doctrees/xtp-tutorials/QMMM_LAMMPS.doctree   |  Bin 1096530 -> 1094216 bytes
 _sources/tools/votca_property.rst.txt         |    2 +-
 .../xtp-tutorials/DFTGWBSE_ENERGY.ipynb.txt   |   94 +-
 _sources/xtp-tutorials/LAMMPS_KMC.ipynb.txt   |   62 +-
 _sources/xtp-tutorials/QMMM_GROMACS.ipynb.txt | 5058 ++++++++---------
 _sources/xtp-tutorials/QMMM_LAMMPS.ipynb.txt  | 1436 ++---
 searchindex.js                                |    2 +-
 tools/reference.html                          |    2 +-
 tools/votca_property.html                     |    2 +-
 xtp-tutorials/DFTGWBSE_ENERGY.html            |   14 +-
 xtp-tutorials/DFTGWBSE_ENERGY.ipynb           |   94 +-
 xtp-tutorials/LAMMPS_KMC.html                 |    6 +-
 xtp-tutorials/LAMMPS_KMC.ipynb                |   62 +-
 xtp-tutorials/QMMM_GROMACS.html               | 4838 ++++++++--------
 xtp-tutorials/QMMM_GROMACS.ipynb              | 5058 ++++++++---------
 xtp-tutorials/QMMM_LAMMPS.html                | 1236 ++--
 xtp-tutorials/QMMM_LAMMPS.ipynb               | 1436 ++---
 27 files changed, 13026 insertions(+), 13026 deletions(-)

diff --git a/.doctrees/environment.pickle b/.doctrees/environment.pickle
index 063e57a072f026717ad2adc888a93199b33c4771..8e3790b5db10010abc529baa39b29f1a120deb55 100644
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diff --git a/.doctrees/nbsphinx/xtp-tutorials/DFTGWBSE_ENERGY.ipynb b/.doctrees/nbsphinx/xtp-tutorials/DFTGWBSE_ENERGY.ipynb
index 566159645..6eebf8bce 100644
--- a/.doctrees/nbsphinx/xtp-tutorials/DFTGWBSE_ENERGY.ipynb
+++ b/.doctrees/nbsphinx/xtp-tutorials/DFTGWBSE_ENERGY.ipynb
@@ -43,10 +43,10 @@
    "execution_count": 1,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2023-08-25T05:23:00.526796Z",
-     "iopub.status.busy": "2023-08-25T05:23:00.526396Z",
-     "iopub.status.idle": "2023-08-25T05:23:00.661113Z",
-     "shell.execute_reply": "2023-08-25T05:23:00.660308Z"
+     "iopub.execute_input": "2023-09-01T05:20:49.382548Z",
+     "iopub.status.busy": "2023-09-01T05:20:49.381311Z",
+     "iopub.status.idle": "2023-09-01T05:20:49.514418Z",
+     "shell.execute_reply": "2023-09-01T05:20:49.513713Z"
     }
    },
    "outputs": [
@@ -60,7 +60,7 @@
       "\r\n",
       "please submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_tools, version 2023-rc.2-dev gitid: 4645704 (compiled Aug 25 2023, 05:20:12)\r\n",
+      "xtp_tools, version 2023-rc.2-dev gitid: 4645704 (compiled Sep  1 2023, 05:18:03)\r\n",
       "\r\n",
       "Runs excitation/charge transport tools\r\n",
       "\r\n",
@@ -110,10 +110,10 @@
    "execution_count": 2,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2023-08-25T05:23:00.667316Z",
-     "iopub.status.busy": "2023-08-25T05:23:00.666846Z",
-     "iopub.status.idle": "2023-08-25T05:23:08.331452Z",
-     "shell.execute_reply": "2023-08-25T05:23:08.330389Z"
+     "iopub.execute_input": "2023-09-01T05:20:49.519128Z",
+     "iopub.status.busy": "2023-09-01T05:20:49.518545Z",
+     "iopub.status.idle": "2023-09-01T05:20:57.097755Z",
+     "shell.execute_reply": "2023-09-01T05:20:57.096792Z"
     }
    },
    "outputs": [],
@@ -141,10 +141,10 @@
    "execution_count": 3,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2023-08-25T05:23:08.336512Z",
-     "iopub.status.busy": "2023-08-25T05:23:08.335922Z",
-     "iopub.status.idle": "2023-08-25T05:23:08.579184Z",
-     "shell.execute_reply": "2023-08-25T05:23:08.578352Z"
+     "iopub.execute_input": "2023-09-01T05:20:57.102314Z",
+     "iopub.status.busy": "2023-09-01T05:20:57.101761Z",
+     "iopub.status.idle": "2023-09-01T05:20:57.339846Z",
+     "shell.execute_reply": "2023-09-01T05:20:57.339121Z"
     }
    },
    "outputs": [
@@ -174,10 +174,10 @@
    "execution_count": 4,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2023-08-25T05:23:08.585171Z",
-     "iopub.status.busy": "2023-08-25T05:23:08.584800Z",
-     "iopub.status.idle": "2023-08-25T05:23:08.699149Z",
-     "shell.execute_reply": "2023-08-25T05:23:08.698352Z"
+     "iopub.execute_input": "2023-09-01T05:20:57.343765Z",
+     "iopub.status.busy": "2023-09-01T05:20:57.343414Z",
+     "iopub.status.idle": "2023-09-01T05:20:57.457019Z",
+     "shell.execute_reply": "2023-09-01T05:20:57.456284Z"
     }
    },
    "outputs": [
@@ -221,10 +221,10 @@
    "execution_count": 5,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2023-08-25T05:23:08.704347Z",
-     "iopub.status.busy": "2023-08-25T05:23:08.703686Z",
-     "iopub.status.idle": "2023-08-25T05:23:08.817535Z",
-     "shell.execute_reply": "2023-08-25T05:23:08.816723Z"
+     "iopub.execute_input": "2023-09-01T05:20:57.461618Z",
+     "iopub.status.busy": "2023-09-01T05:20:57.461158Z",
+     "iopub.status.idle": "2023-09-01T05:20:57.573943Z",
+     "shell.execute_reply": "2023-09-01T05:20:57.573204Z"
     }
    },
    "outputs": [
@@ -253,10 +253,10 @@
    "execution_count": 6,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2023-08-25T05:23:08.821993Z",
-     "iopub.status.busy": "2023-08-25T05:23:08.821600Z",
-     "iopub.status.idle": "2023-08-25T05:23:15.655677Z",
-     "shell.execute_reply": "2023-08-25T05:23:15.654615Z"
+     "iopub.execute_input": "2023-09-01T05:20:57.577528Z",
+     "iopub.status.busy": "2023-09-01T05:20:57.577175Z",
+     "iopub.status.idle": "2023-09-01T05:21:04.071350Z",
+     "shell.execute_reply": "2023-09-01T05:21:04.070555Z"
     }
    },
    "outputs": [],
@@ -284,10 +284,10 @@
    "execution_count": 7,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2023-08-25T05:23:15.660562Z",
-     "iopub.status.busy": "2023-08-25T05:23:15.660012Z",
-     "iopub.status.idle": "2023-08-25T05:23:18.065304Z",
-     "shell.execute_reply": "2023-08-25T05:23:18.064506Z"
+     "iopub.execute_input": "2023-09-01T05:21:04.076264Z",
+     "iopub.status.busy": "2023-09-01T05:21:04.075822Z",
+     "iopub.status.idle": "2023-09-01T05:21:06.788140Z",
+     "shell.execute_reply": "2023-09-01T05:21:06.787464Z"
     }
    },
    "outputs": [
@@ -301,17 +301,17 @@
       "\r\n",
       "please submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_tools, version 2023-rc.2-dev gitid: 4645704 (compiled Aug 25 2023, 05:20:12)\r\n",
+      "xtp_tools, version 2023-rc.2-dev gitid: 4645704 (compiled Sep  1 2023, 05:18:03)\r\n",
       "\r\n",
       "Initializing tool\r\n",
       "... partialcharges Evaluating tool\r\n",
       "... partialcharges  Using 1 threads\r\n",
       "... ...  Loading QM data from methane.orb\r\n",
       "... ... ===== Running on 1 threads ===== \r\n",
-      "... ... 2023-8-25 5:23:16 Calculated Densities at Numerical Grid, Number of electrons is -2.37461e-08\r\n",
-      "... ... 2023-8-25 5:23:16 Calculating ESP at CHELPG grid points\r\n",
-      "... ... 2023-8-25 5:23:17 Netcharge constrained to 0\r\n",
-      "... ...  Sum of fitted charges: 2.42306e-14\r\n",
+      "... ... 2023-9-1 5:21:4 Calculated Densities at Numerical Grid, Number of electrons is -2.37461e-08\r\n",
+      "... ... 2023-9-1 5:21:4 Calculating ESP at CHELPG grid points\r\n",
+      "... ... 2023-9-1 5:21:6 Netcharge constrained to 0\r\n",
+      "... ...  Sum of fitted charges: 2.4189e-14\r\n",
       "... ...  RMSE of fit:  0.00221585\r\n",
       "... ...  RRMSE of fit: 0.107179\r\n",
       "... ... El Dipole from fitted charges [e*bohr]:\r\n",
@@ -339,10 +339,10 @@
    "execution_count": 8,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2023-08-25T05:23:18.069532Z",
-     "iopub.status.busy": "2023-08-25T05:23:18.068923Z",
-     "iopub.status.idle": "2023-08-25T05:23:18.210231Z",
-     "shell.execute_reply": "2023-08-25T05:23:18.209419Z"
+     "iopub.execute_input": "2023-09-01T05:21:06.792119Z",
+     "iopub.status.busy": "2023-09-01T05:21:06.791684Z",
+     "iopub.status.idle": "2023-09-01T05:21:06.928825Z",
+     "shell.execute_reply": "2023-09-01T05:21:06.927934Z"
     }
    },
    "outputs": [
@@ -356,7 +356,7 @@
       "\r\n",
       "please submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_tools, version 2023-rc.2-dev gitid: 4645704 (compiled Aug 25 2023, 05:20:12)\r\n",
+      "xtp_tools, version 2023-rc.2-dev gitid: 4645704 (compiled Sep  1 2023, 05:18:03)\r\n",
       "\r\n",
       "Initializing tool\r\n",
       "... spectrum Evaluating tool\r\n",
@@ -398,10 +398,10 @@
    "execution_count": 9,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2023-08-25T05:23:18.215201Z",
-     "iopub.status.busy": "2023-08-25T05:23:18.214632Z",
-     "iopub.status.idle": "2023-08-25T05:23:20.436166Z",
-     "shell.execute_reply": "2023-08-25T05:23:20.435387Z"
+     "iopub.execute_input": "2023-09-01T05:21:06.934257Z",
+     "iopub.status.busy": "2023-09-01T05:21:06.933716Z",
+     "iopub.status.idle": "2023-09-01T05:21:09.110395Z",
+     "shell.execute_reply": "2023-09-01T05:21:09.109695Z"
     }
    },
    "outputs": [
@@ -436,10 +436,10 @@
    "execution_count": 10,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2023-08-25T05:23:20.440581Z",
-     "iopub.status.busy": "2023-08-25T05:23:20.440073Z",
-     "iopub.status.idle": "2023-08-25T05:23:21.874189Z",
-     "shell.execute_reply": "2023-08-25T05:23:21.866002Z"
+     "iopub.execute_input": "2023-09-01T05:21:09.115558Z",
+     "iopub.status.busy": "2023-09-01T05:21:09.114948Z",
+     "iopub.status.idle": "2023-09-01T05:21:10.519619Z",
+     "shell.execute_reply": "2023-09-01T05:21:10.513458Z"
     }
    },
    "outputs": [
diff --git a/.doctrees/nbsphinx/xtp-tutorials/LAMMPS_KMC.ipynb b/.doctrees/nbsphinx/xtp-tutorials/LAMMPS_KMC.ipynb
index ab33c10fe..72adba79c 100644
--- a/.doctrees/nbsphinx/xtp-tutorials/LAMMPS_KMC.ipynb
+++ b/.doctrees/nbsphinx/xtp-tutorials/LAMMPS_KMC.ipynb
@@ -35,10 +35,10 @@
    "execution_count": 1,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2023-08-25T05:23:24.211660Z",
-     "iopub.status.busy": "2023-08-25T05:23:24.211459Z",
-     "iopub.status.idle": "2023-08-25T05:23:26.181634Z",
-     "shell.execute_reply": "2023-08-25T05:23:26.180603Z"
+     "iopub.execute_input": "2023-09-01T05:21:12.817359Z",
+     "iopub.status.busy": "2023-09-01T05:21:12.816856Z",
+     "iopub.status.idle": "2023-09-01T05:21:14.699722Z",
+     "shell.execute_reply": "2023-09-01T05:21:14.699007Z"
     }
    },
    "outputs": [
@@ -91,10 +91,10 @@
    "execution_count": 2,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2023-08-25T05:23:26.186724Z",
-     "iopub.status.busy": "2023-08-25T05:23:26.186175Z",
-     "iopub.status.idle": "2023-08-25T05:23:27.356683Z",
-     "shell.execute_reply": "2023-08-25T05:23:27.355859Z"
+     "iopub.execute_input": "2023-09-01T05:21:14.703870Z",
+     "iopub.status.busy": "2023-09-01T05:21:14.703388Z",
+     "iopub.status.idle": "2023-09-01T05:21:15.885813Z",
+     "shell.execute_reply": "2023-09-01T05:21:15.885097Z"
     }
    },
    "outputs": [
@@ -108,7 +108,7 @@
       "\r\n",
       "please submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_run, version 2023-rc.2-dev gitid: 4645704 (compiled Aug 25 2023, 05:20:12)\r\n",
+      "xtp_run, version 2023-rc.2-dev gitid: 4645704 (compiled Sep  1 2023, 05:18:03)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... eanalyze\r\n",
@@ -146,10 +146,10 @@
    "execution_count": 3,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2023-08-25T05:23:27.361934Z",
-     "iopub.status.busy": "2023-08-25T05:23:27.361256Z",
-     "iopub.status.idle": "2023-08-25T05:23:27.477417Z",
-     "shell.execute_reply": "2023-08-25T05:23:27.476583Z"
+     "iopub.execute_input": "2023-09-01T05:21:15.889950Z",
+     "iopub.status.busy": "2023-09-01T05:21:15.889577Z",
+     "iopub.status.idle": "2023-09-01T05:21:16.002680Z",
+     "shell.execute_reply": "2023-09-01T05:21:16.001958Z"
     }
    },
    "outputs": [
@@ -183,10 +183,10 @@
    "execution_count": 4,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2023-08-25T05:23:27.482695Z",
-     "iopub.status.busy": "2023-08-25T05:23:27.482125Z",
-     "iopub.status.idle": "2023-08-25T05:23:28.933681Z",
-     "shell.execute_reply": "2023-08-25T05:23:28.933145Z"
+     "iopub.execute_input": "2023-09-01T05:21:16.006937Z",
+     "iopub.status.busy": "2023-09-01T05:21:16.006426Z",
+     "iopub.status.idle": "2023-09-01T05:21:17.388709Z",
+     "shell.execute_reply": "2023-09-01T05:21:17.388113Z"
     }
    },
    "outputs": [
@@ -242,10 +242,10 @@
    "execution_count": 5,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2023-08-25T05:23:28.937173Z",
-     "iopub.status.busy": "2023-08-25T05:23:28.936837Z",
-     "iopub.status.idle": "2023-08-25T05:23:29.962965Z",
-     "shell.execute_reply": "2023-08-25T05:23:29.962125Z"
+     "iopub.execute_input": "2023-09-01T05:21:17.393061Z",
+     "iopub.status.busy": "2023-09-01T05:21:17.391982Z",
+     "iopub.status.idle": "2023-09-01T05:21:18.452211Z",
+     "shell.execute_reply": "2023-09-01T05:21:18.451480Z"
     }
    },
    "outputs": [
@@ -259,7 +259,7 @@
       "\r\n",
       "please submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_run, version 2023-rc.2-dev gitid: 4645704 (compiled Aug 25 2023, 05:20:12)\r\n",
+      "xtp_run, version 2023-rc.2-dev gitid: 4645704 (compiled Sep  1 2023, 05:18:03)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... ianalyze\r\n",
@@ -293,10 +293,10 @@
    "execution_count": 6,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2023-08-25T05:23:29.968161Z",
-     "iopub.status.busy": "2023-08-25T05:23:29.967393Z",
-     "iopub.status.idle": "2023-08-25T05:23:30.090974Z",
-     "shell.execute_reply": "2023-08-25T05:23:30.090315Z"
+     "iopub.execute_input": "2023-09-01T05:21:18.456991Z",
+     "iopub.status.busy": "2023-09-01T05:21:18.456592Z",
+     "iopub.status.idle": "2023-09-01T05:21:18.578152Z",
+     "shell.execute_reply": "2023-09-01T05:21:18.577600Z"
     }
    },
    "outputs": [
@@ -339,10 +339,10 @@
    "execution_count": 7,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2023-08-25T05:23:30.094394Z",
-     "iopub.status.busy": "2023-08-25T05:23:30.093920Z",
-     "iopub.status.idle": "2023-08-25T05:23:31.192357Z",
-     "shell.execute_reply": "2023-08-25T05:23:31.191517Z"
+     "iopub.execute_input": "2023-09-01T05:21:18.581968Z",
+     "iopub.status.busy": "2023-09-01T05:21:18.581429Z",
+     "iopub.status.idle": "2023-09-01T05:21:19.678048Z",
+     "shell.execute_reply": "2023-09-01T05:21:19.677329Z"
     }
    },
    "outputs": [
@@ -356,7 +356,7 @@
       "\r\n",
       "please submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_run, version 2023-rc.2-dev gitid: 4645704 (compiled Aug 25 2023, 05:20:12)\r\n",
+      "xtp_run, version 2023-rc.2-dev gitid: 4645704 (compiled Sep  1 2023, 05:18:03)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... kmcmultiple\r\n",
diff --git a/.doctrees/nbsphinx/xtp-tutorials/QMMM_GROMACS.ipynb b/.doctrees/nbsphinx/xtp-tutorials/QMMM_GROMACS.ipynb
index e9d2f9a44..fd52efb3d 100644
--- a/.doctrees/nbsphinx/xtp-tutorials/QMMM_GROMACS.ipynb
+++ b/.doctrees/nbsphinx/xtp-tutorials/QMMM_GROMACS.ipynb
@@ -43,10 +43,10 @@
    "execution_count": 1,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2023-08-25T05:23:33.804067Z",
-     "iopub.status.busy": "2023-08-25T05:23:33.803843Z",
-     "iopub.status.idle": "2023-08-25T05:23:33.939821Z",
-     "shell.execute_reply": "2023-08-25T05:23:33.938828Z"
+     "iopub.execute_input": "2023-09-01T05:21:22.168358Z",
+     "iopub.status.busy": "2023-09-01T05:21:22.168155Z",
+     "iopub.status.idle": "2023-09-01T05:21:22.300956Z",
+     "shell.execute_reply": "2023-09-01T05:21:22.300071Z"
     }
    },
    "outputs": [
@@ -60,7 +60,7 @@
       "\r\n",
       "please submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_tools, version 2023-rc.2-dev gitid: 4645704 (compiled Aug 25 2023, 05:20:12)\r\n",
+      "xtp_tools, version 2023-rc.2-dev gitid: 4645704 (compiled Sep  1 2023, 05:18:03)\r\n",
       "\r\n",
       "Runs excitation/charge transport tools\r\n",
       "\r\n",
@@ -116,10 +116,10 @@
    "execution_count": 2,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2023-08-25T05:23:33.944538Z",
-     "iopub.status.busy": "2023-08-25T05:23:33.944308Z",
-     "iopub.status.idle": "2023-08-25T05:23:34.058480Z",
-     "shell.execute_reply": "2023-08-25T05:23:34.057408Z"
+     "iopub.execute_input": "2023-09-01T05:21:22.305387Z",
+     "iopub.status.busy": "2023-09-01T05:21:22.304928Z",
+     "iopub.status.idle": "2023-09-01T05:21:22.418294Z",
+     "shell.execute_reply": "2023-09-01T05:21:22.417500Z"
     }
    },
    "outputs": [],
@@ -146,10 +146,10 @@
    "execution_count": 3,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2023-08-25T05:23:34.063261Z",
-     "iopub.status.busy": "2023-08-25T05:23:34.062859Z",
-     "iopub.status.idle": "2023-08-25T05:23:35.530122Z",
-     "shell.execute_reply": "2023-08-25T05:23:35.529321Z"
+     "iopub.execute_input": "2023-09-01T05:21:22.422298Z",
+     "iopub.status.busy": "2023-09-01T05:21:22.421842Z",
+     "iopub.status.idle": "2023-09-01T05:21:23.885730Z",
+     "shell.execute_reply": "2023-09-01T05:21:23.885036Z"
     }
    },
    "outputs": [
@@ -163,7 +163,7 @@
       "\r\n",
       "please submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_map, version 2023-rc.2-dev gitid: 4645704 (compiled Aug 25 2023, 05:20:12)\r\n",
+      "xtp_map, version 2023-rc.2-dev gitid: 4645704 (compiled Sep  1 2023, 05:18:03)\r\n",
       "\r\n",
       "Reading file MD_FILES/topol.tpr, VERSION 5.1.1 (single precision)\r\n",
       "Note: file tpx version 103, software tpx version 116\r\n",
@@ -11200,10 +11200,10 @@
    "execution_count": 4,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2023-08-25T05:23:35.534892Z",
-     "iopub.status.busy": "2023-08-25T05:23:35.534514Z",
-     "iopub.status.idle": "2023-08-25T05:23:36.876960Z",
-     "shell.execute_reply": "2023-08-25T05:23:36.876143Z"
+     "iopub.execute_input": "2023-09-01T05:21:23.889720Z",
+     "iopub.status.busy": "2023-09-01T05:21:23.889355Z",
+     "iopub.status.idle": "2023-09-01T05:21:25.192812Z",
+     "shell.execute_reply": "2023-09-01T05:21:25.192084Z"
     }
    },
    "outputs": [
@@ -11217,7 +11217,7 @@
       "\r\n",
       "please submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_run, version 2023-rc.2-dev gitid: 4645704 (compiled Aug 25 2023, 05:20:12)\r\n",
+      "xtp_run, version 2023-rc.2-dev gitid: 4645704 (compiled Sep  1 2023, 05:18:03)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... mapchecker\r\n",
@@ -11266,10 +11266,10 @@
    "execution_count": 5,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2023-08-25T05:23:36.881150Z",
-     "iopub.status.busy": "2023-08-25T05:23:36.880791Z",
-     "iopub.status.idle": "2023-08-25T05:23:39.346630Z",
-     "shell.execute_reply": "2023-08-25T05:23:39.345776Z"
+     "iopub.execute_input": "2023-09-01T05:21:25.197510Z",
+     "iopub.status.busy": "2023-09-01T05:21:25.197042Z",
+     "iopub.status.idle": "2023-09-01T05:21:27.651974Z",
+     "shell.execute_reply": "2023-09-01T05:21:27.651262Z"
     }
    },
    "outputs": [
@@ -11283,7 +11283,7 @@
       "\r\n",
       "please submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_run, version 2023-rc.2-dev gitid: 4645704 (compiled Aug 25 2023, 05:20:12)\r\n",
+      "xtp_run, version 2023-rc.2-dev gitid: 4645704 (compiled Sep  1 2023, 05:18:03)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... neighborlist\r\n",
@@ -11325,10 +11325,10 @@
    "execution_count": 6,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2023-08-25T05:23:39.351266Z",
-     "iopub.status.busy": "2023-08-25T05:23:39.350720Z",
-     "iopub.status.idle": "2023-08-25T05:23:40.962867Z",
-     "shell.execute_reply": "2023-08-25T05:23:40.962107Z"
+     "iopub.execute_input": "2023-09-01T05:21:27.657233Z",
+     "iopub.status.busy": "2023-09-01T05:21:27.655700Z",
+     "iopub.status.idle": "2023-09-01T05:21:29.816656Z",
+     "shell.execute_reply": "2023-09-01T05:21:29.815962Z"
     }
    },
    "outputs": [
@@ -11342,7 +11342,7 @@
       "\r\n",
       "please submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_run, version 2023-rc.2-dev gitid: 4645704 (compiled Aug 25 2023, 05:20:12)\r\n",
+      "xtp_run, version 2023-rc.2-dev gitid: 4645704 (compiled Sep  1 2023, 05:18:03)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... einternal\r\n",
@@ -11377,10 +11377,10 @@
    "execution_count": 7,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2023-08-25T05:23:40.967544Z",
-     "iopub.status.busy": "2023-08-25T05:23:40.966938Z",
-     "iopub.status.idle": "2023-08-25T05:23:42.064006Z",
-     "shell.execute_reply": "2023-08-25T05:23:42.063185Z"
+     "iopub.execute_input": "2023-09-01T05:21:29.820875Z",
+     "iopub.status.busy": "2023-09-01T05:21:29.820363Z",
+     "iopub.status.idle": "2023-09-01T05:21:30.908609Z",
+     "shell.execute_reply": "2023-09-01T05:21:30.907911Z"
     }
    },
    "outputs": [
@@ -11394,7 +11394,7 @@
       "\r\n",
       "please submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_parallel, version 2023-rc.2-dev gitid: 4645704 (compiled Aug 25 2023, 05:20:12)\r\n",
+      "xtp_parallel, version 2023-rc.2-dev gitid: 4645704 (compiled Sep  1 2023, 05:18:03)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... qmmm\r\n",
@@ -11461,10 +11461,10 @@
    "execution_count": 8,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2023-08-25T05:23:42.068909Z",
-     "iopub.status.busy": "2023-08-25T05:23:42.068648Z",
-     "iopub.status.idle": "2023-08-25T05:23:42.656801Z",
-     "shell.execute_reply": "2023-08-25T05:23:42.655827Z"
+     "iopub.execute_input": "2023-09-01T05:21:30.912765Z",
+     "iopub.status.busy": "2023-09-01T05:21:30.912299Z",
+     "iopub.status.idle": "2023-09-01T05:21:31.494349Z",
+     "shell.execute_reply": "2023-09-01T05:21:31.493570Z"
     }
    },
    "outputs": [],
@@ -11488,10 +11488,10 @@
    "execution_count": 9,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2023-08-25T05:23:42.662280Z",
-     "iopub.status.busy": "2023-08-25T05:23:42.661892Z",
-     "iopub.status.idle": "2023-08-25T05:23:46.965866Z",
-     "shell.execute_reply": "2023-08-25T05:23:46.965072Z"
+     "iopub.execute_input": "2023-09-01T05:21:31.499121Z",
+     "iopub.status.busy": "2023-09-01T05:21:31.498625Z",
+     "iopub.status.idle": "2023-09-01T05:21:36.338574Z",
+     "shell.execute_reply": "2023-09-01T05:21:36.337263Z"
     }
    },
    "outputs": [
@@ -11505,7 +11505,7 @@
       "\r\n",
       "please submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_parallel, version 2023-rc.2-dev gitid: 4645704 (compiled Aug 25 2023, 05:20:12)\r\n",
+      "xtp_parallel, version 2023-rc.2-dev gitid: 4645704 (compiled Sep  1 2023, 05:18:03)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... qmmm\r\n",
@@ -11528,18 +11528,18 @@
       "T00 ERR ...  Regions created\r\n",
       "T00 ERR ... Id: 0 type: polarregion size: 17 charge[e]= -9.29812e-16\r\n",
       "T00 ERR ... Id: 1 type: staticregion size: 254 charge[e]= -1.4086e-14\r\n",
-      "T00 ERR ... 2023-8-25 5:23:44 Writing jobtopology to MMMM/frame_0/job_0_Methane_0:n/regions.pdb\r\n",
-      "T00 ERR ... 2023-8-25 5:23:44 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n",
-      "T00 ERR ... 2023-8-25 5:23:44 --Inter Region SCF Iteration 1 of 1\r\n",
-      "T00 ERR ... 2023-8-25 5:23:44 Evaluating polarregion 0\r\n",
-      "T00 ERR ... 2023-8-25 5:23:44 Evaluating interaction between polarregion 0 and staticregion 1\r\n",
-      "T00 ERR ... 2023-8-25 5:23:44 Starting Solving for classical polarization with 255 degrees of freedom.\r\n",
-      "T00 ERR ... 2023-8-25 5:23:44 CG: #iterations: 6, estimated error: 1.68317e-05\r\n",
+      "T00 ERR ... 2023-9-1 5:21:32 Writing jobtopology to MMMM/frame_0/job_0_Methane_0:n/regions.pdb\r\n",
+      "T00 ERR ... 2023-9-1 5:21:32 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n",
+      "T00 ERR ... 2023-9-1 5:21:32 --Inter Region SCF Iteration 1 of 1\r\n",
+      "T00 ERR ... 2023-9-1 5:21:32 Evaluating polarregion 0\r\n",
+      "T00 ERR ... 2023-9-1 5:21:32 Evaluating interaction between polarregion 0 and staticregion 1\r\n",
+      "T00 ERR ... 2023-9-1 5:21:32 Starting Solving for classical polarization with 255 degrees of freedom.\r\n",
+      "T00 ERR ... 2023-9-1 5:21:32 CG: #iterations: 6, estimated error: 1.68317e-05\r\n",
       "T00 ERR ...   Total static energy [hrt]= 8.121948104e-05\r\n",
       "T00 ERR ...   Total polar energy [hrt]= -0.0001235439304\r\n",
       "T00 ERR ...  Total energy [hrt]= -4.232444934e-05\r\n",
-      "T00 ERR ... 2023-8-25 5:23:44 Evaluating staticregion 1\r\n",
-      "T00 ERR ... 2023-8-25 5:23:44 Writing checkpoint to checkpoint_iter_1.hdf5\r\n",
+      "T00 ERR ... 2023-9-1 5:21:32 Evaluating staticregion 1\r\n",
+      "T00 ERR ... 2023-9-1 5:21:32 Writing checkpoint to checkpoint_iter_1.hdf5\r\n",
       "T00 ERR ... Reporting job results\r\n",
       "\r\n",
       "T00 ERR ... Requesting next job\r\n",
@@ -11547,18 +11547,18 @@
       "T00 ERR ...  Regions created\r\n",
       "T00 ERR ... Id: 0 type: polarregion size: 17 charge[e]= -1\r\n",
       "T00 ERR ... Id: 1 type: staticregion size: 254 charge[e]= -1.408595462e-14\r\n",
-      "T00 ERR ... 2023-8-25 5:23:44 Writing jobtopology to MMMM/frame_0/job_1_Methane_0:e/regions.pdb\r\n",
-      "T00 ERR ... 2023-8-25 5:23:44 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n",
-      "T00 ERR ... 2023-8-25 5:23:44 --Inter Region SCF Iteration 1 of 1\r\n",
-      "T00 ERR ... 2023-8-25 5:23:44 Evaluating polarregion 0\r\n",
-      "T00 ERR ... 2023-8-25 5:23:44 Evaluating interaction between polarregion 0 and staticregion 1\r\n",
-      "T00 ERR ... 2023-8-25 5:23:44 Starting Solving for classical polarization with 255 degrees of freedom.\r\n",
-      "T00 ERR ... 2023-8-25 5:23:44 CG: #iterations: 25, estimated error: 3.559102803e-05\r\n",
+      "T00 ERR ... 2023-9-1 5:21:33 Writing jobtopology to MMMM/frame_0/job_1_Methane_0:e/regions.pdb\r\n",
+      "T00 ERR ... 2023-9-1 5:21:33 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n",
+      "T00 ERR ... 2023-9-1 5:21:33 --Inter Region SCF Iteration 1 of 1\r\n",
+      "T00 ERR ... 2023-9-1 5:21:33 Evaluating polarregion 0\r\n",
+      "T00 ERR ... 2023-9-1 5:21:33 Evaluating interaction between polarregion 0 and staticregion 1\r\n",
+      "T00 ERR ... 2023-9-1 5:21:33 Starting Solving for classical polarization with 255 degrees of freedom.\r\n",
+      "T00 ERR ... 2023-9-1 5:21:33 CG: #iterations: 25, estimated error: 3.560962905e-05\r\n",
       "T00 ERR ...   Total static energy [hrt]= -0.0009055590147\r\n",
       "T00 ERR ...   Total polar energy [hrt]= -0.03058901388\r\n",
       "T00 ERR ...  Total energy [hrt]= -0.0314945729\r\n",
-      "T00 ERR ... 2023-8-25 5:23:44 Evaluating staticregion 1\r\n",
-      "T00 ERR ... 2023-8-25 5:23:44 Writing checkpoint to checkpoint_iter_1.hdf5\r\n",
+      "T00 ERR ... 2023-9-1 5:21:33 Evaluating staticregion 1\r\n",
+      "T00 ERR ... 2023-9-1 5:21:33 Writing checkpoint to checkpoint_iter_1.hdf5\r\n",
       "T00 ERR ... Reporting job results\r\n",
       "\r\n",
       "T00 ERR ... Requesting next job\r\n",
@@ -11566,18 +11566,18 @@
       "T00 ERR ...  Regions created\r\n",
       "T00 ERR ... Id: 0 type: polarregion size: 17 charge[e]= 1\r\n",
       "T00 ERR ... Id: 1 type: staticregion size: 254 charge[e]= -1.408595462e-14\r\n",
-      "T00 ERR ... 2023-8-25 5:23:44 Writing jobtopology to MMMM/frame_0/job_2_Methane_0:h/regions.pdb\r\n",
-      "T00 ERR ... 2023-8-25 5:23:44 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n",
-      "T00 ERR ... 2023-8-25 5:23:44 --Inter Region SCF Iteration 1 of 1\r\n",
-      "T00 ERR ... 2023-8-25 5:23:44 Evaluating polarregion 0\r\n",
-      "T00 ERR ... 2023-8-25 5:23:44 Evaluating interaction between polarregion 0 and staticregion 1\r\n",
-      "T00 ERR ... 2023-8-25 5:23:44 Starting Solving for classical polarization with 255 degrees of freedom.\r\n",
-      "T00 ERR ... 2023-8-25 5:23:44 CG: #iterations: 6, estimated error: 1.527283514e-05\r\n",
+      "T00 ERR ... 2023-9-1 5:21:33 Writing jobtopology to MMMM/frame_0/job_2_Methane_0:h/regions.pdb\r\n",
+      "T00 ERR ... 2023-9-1 5:21:33 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n",
+      "T00 ERR ... 2023-9-1 5:21:33 --Inter Region SCF Iteration 1 of 1\r\n",
+      "T00 ERR ... 2023-9-1 5:21:33 Evaluating polarregion 0\r\n",
+      "T00 ERR ... 2023-9-1 5:21:33 Evaluating interaction between polarregion 0 and staticregion 1\r\n",
+      "T00 ERR ... 2023-9-1 5:21:33 Starting Solving for classical polarization with 255 degrees of freedom.\r\n",
+      "T00 ERR ... 2023-9-1 5:21:33 CG: #iterations: 6, estimated error: 1.527283514e-05\r\n",
       "T00 ERR ...   Total static energy [hrt]= 0.001994038371\r\n",
       "T00 ERR ...   Total polar energy [hrt]= -0.02768723937\r\n",
       "T00 ERR ...  Total energy [hrt]= -0.025693201\r\n",
-      "T00 ERR ... 2023-8-25 5:23:44 Evaluating staticregion 1\r\n",
-      "T00 ERR ... 2023-8-25 5:23:44 Writing checkpoint to checkpoint_iter_1.hdf5\r\n",
+      "T00 ERR ... 2023-9-1 5:21:33 Evaluating staticregion 1\r\n",
+      "T00 ERR ... 2023-9-1 5:21:33 Writing checkpoint to checkpoint_iter_1.hdf5\r\n",
       "T00 ERR ... Reporting job results\r\n",
       "\r\n",
       "T00 ERR ... Requesting next job\r\n",
@@ -11585,18 +11585,18 @@
       "T00 ERR ...  Regions created\r\n",
       "T00 ERR ... Id: 0 type: polarregion size: 17 charge[e]= -7.632783294e-16\r\n",
       "T00 ERR ... Id: 1 type: staticregion size: 254 charge[e]= -1.408595462e-14\r\n",
-      "T00 ERR ... 2023-8-25 5:23:44 Writing jobtopology to MMMM/frame_0/job_3_Methane_0:s1/regions.pdb\r\n",
-      "T00 ERR ... 2023-8-25 5:23:44 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n",
-      "T00 ERR ... 2023-8-25 5:23:44 --Inter Region SCF Iteration 1 of 1\r\n",
-      "T00 ERR ... 2023-8-25 5:23:44 Evaluating polarregion 0\r\n",
-      "T00 ERR ... 2023-8-25 5:23:44 Evaluating interaction between polarregion 0 and staticregion 1\r\n",
-      "T00 ERR ... 2023-8-25 5:23:44 Starting Solving for classical polarization with 255 degrees of freedom.\r\n",
-      "T00 ERR ... 2023-8-25 5:23:44 CG: #iterations: 6, estimated error: 2.170495882e-05\r\n",
+      "T00 ERR ... 2023-9-1 5:21:33 Writing jobtopology to MMMM/frame_0/job_3_Methane_0:s1/regions.pdb\r\n",
+      "T00 ERR ... 2023-9-1 5:21:33 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n",
+      "T00 ERR ... 2023-9-1 5:21:33 --Inter Region SCF Iteration 1 of 1\r\n",
+      "T00 ERR ... 2023-9-1 5:21:33 Evaluating polarregion 0\r\n",
+      "T00 ERR ... 2023-9-1 5:21:33 Evaluating interaction between polarregion 0 and staticregion 1\r\n",
+      "T00 ERR ... 2023-9-1 5:21:33 Starting Solving for classical polarization with 255 degrees of freedom.\r\n",
+      "T00 ERR ... 2023-9-1 5:21:33 CG: #iterations: 6, estimated error: 2.170495882e-05\r\n",
       "T00 ERR ...   Total static energy [hrt]= 0.0002401293715\r\n",
       "T00 ERR ...   Total polar energy [hrt]= -0.0004782854373\r\n",
       "T00 ERR ...  Total energy [hrt]= -0.0002381560658\r\n",
-      "T00 ERR ... 2023-8-25 5:23:44 Evaluating staticregion 1\r\n",
-      "T00 ERR ... 2023-8-25 5:23:44 Writing checkpoint to checkpoint_iter_1.hdf5\r\n",
+      "T00 ERR ... 2023-9-1 5:21:33 Evaluating staticregion 1\r\n",
+      "T00 ERR ... 2023-9-1 5:21:33 Writing checkpoint to checkpoint_iter_1.hdf5\r\n",
       "T00 ERR ... Reporting job results\r\n",
       "\r\n",
       "T00 ERR ... Requesting next job\r\n",
@@ -11611,7 +11611,7 @@
       "\r\n",
       "please submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_parallel, version 2023-rc.2-dev gitid: 4645704 (compiled Aug 25 2023, 05:20:12)\r\n",
+      "xtp_parallel, version 2023-rc.2-dev gitid: 4645704 (compiled Sep  1 2023, 05:18:03)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... qmmm\r\n",
@@ -11654,10 +11654,10 @@
    "execution_count": 10,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2023-08-25T05:23:46.970664Z",
-     "iopub.status.busy": "2023-08-25T05:23:46.970103Z",
-     "iopub.status.idle": "2023-08-25T05:23:48.152029Z",
-     "shell.execute_reply": "2023-08-25T05:23:48.151237Z"
+     "iopub.execute_input": "2023-09-01T05:21:36.343209Z",
+     "iopub.status.busy": "2023-09-01T05:21:36.342697Z",
+     "iopub.status.idle": "2023-09-01T05:21:37.523534Z",
+     "shell.execute_reply": "2023-09-01T05:21:37.522634Z"
     }
    },
    "outputs": [
@@ -11671,7 +11671,7 @@
       "\r\n",
       "please submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_run, version 2023-rc.2-dev gitid: 4645704 (compiled Aug 25 2023, 05:20:12)\r\n",
+      "xtp_run, version 2023-rc.2-dev gitid: 4645704 (compiled Sep  1 2023, 05:18:03)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... eanalyze\r\n",
@@ -11709,10 +11709,10 @@
    "execution_count": 11,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2023-08-25T05:23:48.157024Z",
-     "iopub.status.busy": "2023-08-25T05:23:48.156546Z",
-     "iopub.status.idle": "2023-08-25T05:23:48.270148Z",
-     "shell.execute_reply": "2023-08-25T05:23:48.269347Z"
+     "iopub.execute_input": "2023-09-01T05:21:37.527438Z",
+     "iopub.status.busy": "2023-09-01T05:21:37.527034Z",
+     "iopub.status.idle": "2023-09-01T05:21:37.639707Z",
+     "shell.execute_reply": "2023-09-01T05:21:37.638998Z"
     }
    },
    "outputs": [
@@ -11746,10 +11746,10 @@
    "execution_count": 12,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2023-08-25T05:23:48.274641Z",
-     "iopub.status.busy": "2023-08-25T05:23:48.274101Z",
-     "iopub.status.idle": "2023-08-25T05:23:48.387456Z",
-     "shell.execute_reply": "2023-08-25T05:23:48.386636Z"
+     "iopub.execute_input": "2023-09-01T05:21:37.643471Z",
+     "iopub.status.busy": "2023-09-01T05:21:37.643154Z",
+     "iopub.status.idle": "2023-09-01T05:21:37.755782Z",
+     "shell.execute_reply": "2023-09-01T05:21:37.755073Z"
     }
    },
    "outputs": [
@@ -11802,10 +11802,10 @@
    "execution_count": 13,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2023-08-25T05:23:48.393007Z",
-     "iopub.status.busy": "2023-08-25T05:23:48.392374Z",
-     "iopub.status.idle": "2023-08-25T05:23:49.699763Z",
-     "shell.execute_reply": "2023-08-25T05:23:49.698737Z"
+     "iopub.execute_input": "2023-09-01T05:21:37.763323Z",
+     "iopub.status.busy": "2023-09-01T05:21:37.763070Z",
+     "iopub.status.idle": "2023-09-01T05:21:39.049721Z",
+     "shell.execute_reply": "2023-09-01T05:21:39.048723Z"
     }
    },
    "outputs": [
@@ -11819,7 +11819,7 @@
       "\r\n",
       "please submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_parallel, version 2023-rc.2-dev gitid: 4645704 (compiled Aug 25 2023, 05:20:12)\r\n",
+      "xtp_parallel, version 2023-rc.2-dev gitid: 4645704 (compiled Sep  1 2023, 05:18:03)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... eqm\r\n",
@@ -11857,10 +11857,10 @@
    "execution_count": 14,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2023-08-25T05:23:49.704126Z",
-     "iopub.status.busy": "2023-08-25T05:23:49.703564Z",
-     "iopub.status.idle": "2023-08-25T05:23:58.933707Z",
-     "shell.execute_reply": "2023-08-25T05:23:58.932923Z"
+     "iopub.execute_input": "2023-09-01T05:21:39.053671Z",
+     "iopub.status.busy": "2023-09-01T05:21:39.053217Z",
+     "iopub.status.idle": "2023-09-01T05:21:48.328759Z",
+     "shell.execute_reply": "2023-09-01T05:21:48.328069Z"
     }
    },
    "outputs": [
@@ -11874,7 +11874,7 @@
       "\r\n",
       "please submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_parallel, version 2023-rc.2-dev gitid: 4645704 (compiled Aug 25 2023, 05:20:12)\r\n",
+      "xtp_parallel, version 2023-rc.2-dev gitid: 4645704 (compiled Sep  1 2023, 05:18:03)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... eqm\r\n",
@@ -11894,7 +11894,7 @@
       "T00 ERR ... Requesting next job\r\n",
       "T00 ERR ... Assign jobs from stack\r\n",
       "T00 ERR ... Next job: ID = 0=> [ 0%] \r\n",
-      "T00 ERR ... 2023-8-25 5:23:50 Evaluating site 0\r\n",
+      "T00 ERR ... 2023-9-1 5:21:39 Evaluating site 0\r\n",
       "T00 ERR ... Running DFTadding at \r\n",
       " position\r\n",
       "adding at \r\n",
@@ -11903,25 +11903,25 @@
       "T00 ERR ... Running GWBSE\r\n",
       "T00 ERR ... Running ESPFIT\r\n",
       "T00 ERR ... ===== Running on 2 threads ===== \r\n",
-      "T00 ERR ... 2023-8-25 5:23:53 Calculated Densities at Numerical Grid, Number of electrons is 2.97136e-08\r\n",
-      "T00 ERR ... 2023-8-25 5:23:53 Calculating ESP at CHELPG grid points\r\n",
-      "T00 ERR ... 2023-8-25 5:23:54 Netcharge constrained to 0\r\n",
-      "T00 ERR ...  Sum of fitted charges: -6.93889e-17\r\n",
+      "T00 ERR ... 2023-9-1 5:21:42 Calculated Densities at Numerical Grid, Number of electrons is -2.97136e-08\r\n",
+      "T00 ERR ... 2023-9-1 5:21:42 Calculating ESP at CHELPG grid points\r\n",
+      "T00 ERR ... 2023-9-1 5:21:43 Netcharge constrained to 0\r\n",
+      "T00 ERR ...  Sum of fitted charges: 5.55112e-17\r\n",
       "T00 ERR ...  RMSE of fit:  0.00116442\r\n",
       "T00 ERR ...  RRMSE of fit: 0.0678743\r\n",
       "T00 ERR ... El Dipole from fitted charges [e*bohr]:\r\n",
-      "\t\t dx = -0.4968 dy = +0.5157 dz = -0.4030 |d|^2 = +0.6752\r\n",
+      "\t\t dx = +0.4968 dy = -0.5157 dz = +0.4030 |d|^2 = +0.6752\r\n",
       "T00 ERR ... El Dipole from exact qm density [e*bohr]:\r\n",
-      "\t\t dx = -0.5077 dy = +0.5280 dz = -0.4125 |d|^2 = +0.7067\r\n",
+      "\t\t dx = +0.5077 dy = -0.5280 dz = +0.4125 |d|^2 = +0.7067\r\n",
       "T00 ERR ... Written charges to MP_FILES/frame_0/n2s1/Methane_0_n2s1.mps\r\n",
-      "T00 ERR ... 2023-8-25 5:23:54 Finished evaluating site 0\r\n",
+      "T00 ERR ... 2023-9-1 5:21:43 Finished evaluating site 0\r\n",
       "T00 ERR ... Saving data to molecule_0.orb\r\n",
       "T00 ERR ... Reporting job results\r\n",
       "\r\n",
       "T00 ERR ... Requesting next job\r\n",
       "T00 ERR ... Assign jobs from stack\r\n",
       "T00 ERR ... Next job: ID = 1\r\n",
-      "T00 ERR ... 2023-8-25 5:23:54 Evaluating site 1\r\n",
+      "T00 ERR ... 2023-9-1 5:21:44 Evaluating site 1\r\n",
       "T00 ERR ... Running DFTadding at \r\n",
       " position\r\n",
       "adding at \r\n",
@@ -11930,10 +11930,10 @@
       "T00 ERR ... Running GWBSE\r\n",
       "T00 ERR ... Running ESPFIT\r\n",
       "T00 ERR ... ===== Running on 2 threads ===== \r\n",
-      "T00 ERR ... 2023-8-25 5:23:57 Calculated Densities at Numerical Grid, Number of electrons is 2.24147e-08\r\n",
-      "T00 ERR ... 2023-8-25 5:23:57 Calculating ESP at CHELPG grid points\r\n",
-      "T00 ERR ... 2023-8-25 5:23:58 Netcharge constrained to 0\r\n",
-      "T00 ERR ...  Sum of fitted charges: -1.11022e-16\r\n",
+      "T00 ERR ... 2023-9-1 5:21:47 Calculated Densities at Numerical Grid, Number of electrons is 2.24147e-08\r\n",
+      "T00 ERR ... 2023-9-1 5:21:47 Calculating ESP at CHELPG grid points\r\n",
+      "T00 ERR ... 2023-9-1 5:21:48 Netcharge constrained to 0\r\n",
+      "T00 ERR ...  Sum of fitted charges: -2.22045e-16\r\n",
       "T00 ERR ...  RMSE of fit:  0.00114403\r\n",
       "T00 ERR ...  RRMSE of fit: 0.0642009\r\n",
       "T00 ERR ... El Dipole from fitted charges [e*bohr]:\r\n",
@@ -11941,7 +11941,7 @@
       "T00 ERR ... El Dipole from exact qm density [e*bohr]:\r\n",
       "\t\t dx = -0.5741 dy = -0.1919 dz = -0.6258 |d|^2 = +0.7581\r\n",
       "T00 ERR ... Written charges to MP_FILES/frame_0/n2s1/Methane_1_n2s1.mps\r\n",
-      "T00 ERR ... 2023-8-25 5:23:58 Finished evaluating site 1\r\n",
+      "T00 ERR ... 2023-9-1 5:21:48 Finished evaluating site 1\r\n",
       "T00 ERR ... Saving data to molecule_1.orb\r\n",
       "T00 ERR ... Reporting job results\r\n",
       "\r\n",
@@ -11985,10 +11985,10 @@
    "execution_count": 15,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2023-08-25T05:23:58.938530Z",
-     "iopub.status.busy": "2023-08-25T05:23:58.938006Z",
-     "iopub.status.idle": "2023-08-25T05:23:59.051537Z",
-     "shell.execute_reply": "2023-08-25T05:23:59.050717Z"
+     "iopub.execute_input": "2023-09-01T05:21:48.333554Z",
+     "iopub.status.busy": "2023-09-01T05:21:48.333223Z",
+     "iopub.status.idle": "2023-09-01T05:21:48.445250Z",
+     "shell.execute_reply": "2023-09-01T05:21:48.444565Z"
     }
    },
    "outputs": [
@@ -12041,10 +12041,10 @@
    "execution_count": 16,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2023-08-25T05:23:59.055956Z",
-     "iopub.status.busy": "2023-08-25T05:23:59.055356Z",
-     "iopub.status.idle": "2023-08-25T05:24:00.203261Z",
-     "shell.execute_reply": "2023-08-25T05:24:00.202463Z"
+     "iopub.execute_input": "2023-09-01T05:21:48.449546Z",
+     "iopub.status.busy": "2023-09-01T05:21:48.449081Z",
+     "iopub.status.idle": "2023-09-01T05:21:49.605192Z",
+     "shell.execute_reply": "2023-09-01T05:21:49.604499Z"
     }
    },
    "outputs": [
@@ -12058,7 +12058,7 @@
       "\r\n",
       "please submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_parallel, version 2023-rc.2-dev gitid: 4645704 (compiled Aug 25 2023, 05:20:12)\r\n",
+      "xtp_parallel, version 2023-rc.2-dev gitid: 4645704 (compiled Sep  1 2023, 05:18:03)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... iqm\r\n",
@@ -12094,10 +12094,10 @@
    "execution_count": 17,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2023-08-25T05:24:00.207764Z",
-     "iopub.status.busy": "2023-08-25T05:24:00.207281Z",
-     "iopub.status.idle": "2023-08-25T05:24:00.465225Z",
-     "shell.execute_reply": "2023-08-25T05:24:00.464188Z"
+     "iopub.execute_input": "2023-09-01T05:21:49.610117Z",
+     "iopub.status.busy": "2023-09-01T05:21:49.609579Z",
+     "iopub.status.idle": "2023-09-01T05:21:49.860884Z",
+     "shell.execute_reply": "2023-09-01T05:21:49.859954Z"
     }
    },
    "outputs": [],
@@ -12118,10 +12118,10 @@
    "execution_count": 18,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2023-08-25T05:24:00.470325Z",
-     "iopub.status.busy": "2023-08-25T05:24:00.469695Z",
-     "iopub.status.idle": "2023-08-25T05:24:08.285677Z",
-     "shell.execute_reply": "2023-08-25T05:24:08.284895Z"
+     "iopub.execute_input": "2023-09-01T05:21:49.865355Z",
+     "iopub.status.busy": "2023-09-01T05:21:49.864887Z",
+     "iopub.status.idle": "2023-09-01T05:21:57.369544Z",
+     "shell.execute_reply": "2023-09-01T05:21:57.368872Z"
     }
    },
    "outputs": [
@@ -12135,7 +12135,7 @@
       "\r\n",
       "please submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_parallel, version 2023-rc.2-dev gitid: 4645704 (compiled Aug 25 2023, 05:20:12)\r\n",
+      "xtp_parallel, version 2023-rc.2-dev gitid: 4645704 (compiled Sep  1 2023, 05:18:03)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... iqm\r\n",
@@ -12155,7 +12155,7 @@
       "T00 ERR ... Requesting next job\r\n",
       "T00 ERR ... Assign jobs from stack\r\n",
       "T00 ERR ... Next job: ID = 0=> [ 0%] \r\n",
-      "T00 ERR ... 2023-8-25 5:24:2 Evaluating pair 0 [0:1] out of 21093\r\n",
+      "T00 ERR ... 2023-9-1 5:21:51 Evaluating pair 0 [0:1] out of 21093\r\n",
       "T00 ERR ... Running DFTadding at \r\n",
       " position\r\n",
       "adding at \r\n",
@@ -12168,7 +12168,7 @@
       "T00 ERR ... Done with electronic couplings\r\n",
       "T00 ERR ... Running GWBSE\r\n",
       "T00 ERR ... Running BSECoupling\r\n",
-      "T00 ERR ... 2023-8-25 5:24:6 Finished evaluating pair 0:1\r\n",
+      "T00 ERR ... 2023-9-1 5:21:55 Finished evaluating pair 0:1\r\n",
       "T00 ERR ... Orb file is not saved according to options \r\n",
       "T00 ERR ... Reporting job results\r\n",
       "\r\n",
@@ -12197,10 +12197,10 @@
    "execution_count": 19,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2023-08-25T05:24:08.290156Z",
-     "iopub.status.busy": "2023-08-25T05:24:08.289801Z",
-     "iopub.status.idle": "2023-08-25T05:24:10.176838Z",
-     "shell.execute_reply": "2023-08-25T05:24:10.176039Z"
+     "iopub.execute_input": "2023-09-01T05:21:57.374013Z",
+     "iopub.status.busy": "2023-09-01T05:21:57.373462Z",
+     "iopub.status.idle": "2023-09-01T05:21:59.788184Z",
+     "shell.execute_reply": "2023-09-01T05:21:59.787479Z"
     }
    },
    "outputs": [
@@ -12214,7 +12214,7 @@
       "\r\n",
       "please submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_parallel, version 2023-rc.2-dev gitid: 4645704 (compiled Aug 25 2023, 05:20:12)\r\n",
+      "xtp_parallel, version 2023-rc.2-dev gitid: 4645704 (compiled Sep  1 2023, 05:18:03)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... iqm\r\n",
@@ -12259,10 +12259,10 @@
    "execution_count": 20,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2023-08-25T05:24:10.181976Z",
-     "iopub.status.busy": "2023-08-25T05:24:10.181525Z",
-     "iopub.status.idle": "2023-08-25T05:24:11.338837Z",
-     "shell.execute_reply": "2023-08-25T05:24:11.338018Z"
+     "iopub.execute_input": "2023-09-01T05:21:59.792359Z",
+     "iopub.status.busy": "2023-09-01T05:21:59.791847Z",
+     "iopub.status.idle": "2023-09-01T05:22:00.941339Z",
+     "shell.execute_reply": "2023-09-01T05:22:00.940651Z"
     }
    },
    "outputs": [
@@ -12276,7 +12276,7 @@
       "\r\n",
       "please submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_parallel, version 2023-rc.2-dev gitid: 4645704 (compiled Aug 25 2023, 05:20:12)\r\n",
+      "xtp_parallel, version 2023-rc.2-dev gitid: 4645704 (compiled Sep  1 2023, 05:18:03)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... iexcitoncl\r\n",
@@ -12305,10 +12305,10 @@
    "execution_count": 21,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2023-08-25T05:24:11.342509Z",
-     "iopub.status.busy": "2023-08-25T05:24:11.342295Z",
-     "iopub.status.idle": "2023-08-25T05:24:11.455655Z",
-     "shell.execute_reply": "2023-08-25T05:24:11.454874Z"
+     "iopub.execute_input": "2023-09-01T05:22:00.945071Z",
+     "iopub.status.busy": "2023-09-01T05:22:00.944739Z",
+     "iopub.status.idle": "2023-09-01T05:22:01.058442Z",
+     "shell.execute_reply": "2023-09-01T05:22:01.057740Z"
     }
    },
    "outputs": [
@@ -12350,10 +12350,10 @@
    "execution_count": 22,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2023-08-25T05:24:11.460304Z",
-     "iopub.status.busy": "2023-08-25T05:24:11.459843Z",
-     "iopub.status.idle": "2023-08-25T05:24:14.449997Z",
-     "shell.execute_reply": "2023-08-25T05:24:14.449199Z"
+     "iopub.execute_input": "2023-09-01T05:22:01.063689Z",
+     "iopub.status.busy": "2023-09-01T05:22:01.062304Z",
+     "iopub.status.idle": "2023-09-01T05:22:04.032053Z",
+     "shell.execute_reply": "2023-09-01T05:22:04.031345Z"
     }
    },
    "outputs": [
@@ -12367,7 +12367,7 @@
       "\r\n",
       "please submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_parallel, version 2023-rc.2-dev gitid: 4645704 (compiled Aug 25 2023, 05:20:12)\r\n",
+      "xtp_parallel, version 2023-rc.2-dev gitid: 4645704 (compiled Sep  1 2023, 05:18:03)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... iexcitoncl\r\n",
@@ -12387,7 +12387,7 @@
       "T00 ERR ... Requesting next job\r\n",
       "T00 ERR ... Assign jobs from stack\r\n",
       "T00 ERR ... Next job: ID = 0=> [ 0%] \r\n",
-      "T00 ERR ... 2023-8-25 5:24:13 Evaluating pair 0 [0:2]\r\n",
+      "T00 ERR ... 2023-9-1 5:22:2 Evaluating pair 0 [0:2]\r\n",
       "T00 ERR ... Reporting job results\r\n",
       "\r\n",
       "T00 ERR ... Requesting next job\r\n",
@@ -12410,10 +12410,10 @@
    "execution_count": 23,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2023-08-25T05:24:14.454123Z",
-     "iopub.status.busy": "2023-08-25T05:24:14.453652Z",
-     "iopub.status.idle": "2023-08-25T05:24:16.319722Z",
-     "shell.execute_reply": "2023-08-25T05:24:16.318915Z"
+     "iopub.execute_input": "2023-09-01T05:22:04.036009Z",
+     "iopub.status.busy": "2023-09-01T05:22:04.035559Z",
+     "iopub.status.idle": "2023-09-01T05:22:06.483602Z",
+     "shell.execute_reply": "2023-09-01T05:22:06.482906Z"
     }
    },
    "outputs": [
@@ -12427,7 +12427,7 @@
       "\r\n",
       "please submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_parallel, version 2023-rc.2-dev gitid: 4645704 (compiled Aug 25 2023, 05:20:12)\r\n",
+      "xtp_parallel, version 2023-rc.2-dev gitid: 4645704 (compiled Sep  1 2023, 05:18:03)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... iexcitoncl\r\n",
@@ -12465,10 +12465,10 @@
    "execution_count": 24,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2023-08-25T05:24:16.323935Z",
-     "iopub.status.busy": "2023-08-25T05:24:16.323688Z",
-     "iopub.status.idle": "2023-08-25T05:24:17.330885Z",
-     "shell.execute_reply": "2023-08-25T05:24:17.329469Z"
+     "iopub.execute_input": "2023-09-01T05:22:06.488049Z",
+     "iopub.status.busy": "2023-09-01T05:22:06.487527Z",
+     "iopub.status.idle": "2023-09-01T05:22:07.510467Z",
+     "shell.execute_reply": "2023-09-01T05:22:07.509761Z"
     }
    },
    "outputs": [
@@ -12482,7 +12482,7 @@
       "\r\n",
       "please submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_run, version 2023-rc.2-dev gitid: 4645704 (compiled Aug 25 2023, 05:20:12)\r\n",
+      "xtp_run, version 2023-rc.2-dev gitid: 4645704 (compiled Sep  1 2023, 05:18:03)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... ianalyze\r\n",
@@ -12523,10 +12523,10 @@
    "execution_count": 25,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2023-08-25T05:24:17.335161Z",
-     "iopub.status.busy": "2023-08-25T05:24:17.334612Z",
-     "iopub.status.idle": "2023-08-25T05:24:17.448914Z",
-     "shell.execute_reply": "2023-08-25T05:24:17.447730Z"
+     "iopub.execute_input": "2023-09-01T05:22:07.514641Z",
+     "iopub.status.busy": "2023-09-01T05:22:07.514084Z",
+     "iopub.status.idle": "2023-09-01T05:22:07.627353Z",
+     "shell.execute_reply": "2023-09-01T05:22:07.626624Z"
     }
    },
    "outputs": [
@@ -12597,10 +12597,10 @@
    "execution_count": 26,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2023-08-25T05:24:17.453484Z",
-     "iopub.status.busy": "2023-08-25T05:24:17.452953Z",
-     "iopub.status.idle": "2023-08-25T05:24:18.555126Z",
-     "shell.execute_reply": "2023-08-25T05:24:18.554320Z"
+     "iopub.execute_input": "2023-09-01T05:22:07.630860Z",
+     "iopub.status.busy": "2023-09-01T05:22:07.630529Z",
+     "iopub.status.idle": "2023-09-01T05:22:08.734137Z",
+     "shell.execute_reply": "2023-09-01T05:22:08.733425Z"
     }
    },
    "outputs": [
@@ -12614,7 +12614,7 @@
       "\r\n",
       "please submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_parallel, version 2023-rc.2-dev gitid: 4645704 (compiled Aug 25 2023, 05:20:12)\r\n",
+      "xtp_parallel, version 2023-rc.2-dev gitid: 4645704 (compiled Sep  1 2023, 05:18:03)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... qmmm\r\n",
@@ -12650,10 +12650,10 @@
    "execution_count": 27,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2023-08-25T05:24:18.559529Z",
-     "iopub.status.busy": "2023-08-25T05:24:18.558989Z",
-     "iopub.status.idle": "2023-08-25T05:25:19.825678Z",
-     "shell.execute_reply": "2023-08-25T05:25:19.824900Z"
+     "iopub.execute_input": "2023-09-01T05:22:08.738705Z",
+     "iopub.status.busy": "2023-09-01T05:22:08.738245Z",
+     "iopub.status.idle": "2023-09-01T05:23:07.647190Z",
+     "shell.execute_reply": "2023-09-01T05:23:07.646505Z"
     }
    },
    "outputs": [
@@ -12667,7 +12667,7 @@
       "\r\n",
       "please submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_parallel, version 2023-rc.2-dev gitid: 4645704 (compiled Aug 25 2023, 05:20:12)\r\n",
+      "xtp_parallel, version 2023-rc.2-dev gitid: 4645704 (compiled Sep  1 2023, 05:18:03)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... qmmm\r\n",
@@ -12688,29 +12688,29 @@
       "T00 ERR ... Assign jobs from stack\r\n",
       "T00 ERR ... Next job: ID = 0=> [ 0%] \r\n",
       "T00 ERR ...  Regions created\r\n",
-      "T00 ERR ... Id: 0 type: qmregion size: 1 charge[e]= -2.79525e+14\r\n",
+      "T00 ERR ... Id: 0 type: qmregion size: 1 charge[e]= -2.79456e+14\r\n",
       "T00 ERR ... Id: 1 type: polarregion size: 92 charge[e]= -5.09315e-15\r\n",
       "T00 ERR ... Id: 2 type: staticregion size: 178 charge[e]= -9.86711e-15\r\n",
-      "T00 ERR ... 2023-8-25 5:24:20 Writing jobtopology to QMMM/frame_0/job_0_Methane_0:n/regions.pdb\r\n",
-      "T00 ERR ... 2023-8-25 5:24:20 --Inter Region SCF Iteration 1 of 50\r\n",
-      "T00 ERR ... 2023-8-25 5:24:20 Evaluating qmregion 0\r\n",
-      "T00 ERR ... 2023-8-25 5:24:20 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
-      "T00 ERR ... 2023-8-25 5:24:20 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
+      "T00 ERR ... 2023-9-1 5:22:10 Writing jobtopology to QMMM/frame_0/job_0_Methane_0:n/regions.pdb\r\n",
+      "T00 ERR ... 2023-9-1 5:22:10 --Inter Region SCF Iteration 1 of 50\r\n",
+      "T00 ERR ... 2023-9-1 5:22:10 Evaluating qmregion 0\r\n",
+      "T00 ERR ... 2023-9-1 5:22:10 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
+      "T00 ERR ... 2023-9-1 5:22:10 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
       "T00 ERR ... Running DFT calculation\r\n",
-      "T00 ERR ... 2023-8-25 5:24:20 Using 2 threads\r\n",
-      "T00 ERR ... 2023-8-25 5:24:20 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2023-9-1 5:22:10 Using 2 threads\r\n",
+      "T00 ERR ... 2023-9-1 5:22:10 Using native Eigen implementation, no BLAS overload \r\n",
       "T00 ERR ...  Molecule Coordinates [A] \r\n",
       "T00 ERR ...   C   +30.3000 +1.2704 +5.5205\r\n",
       "T00 ERR ...   H   +31.2392 +1.4802 +6.0301\r\n",
       "T00 ERR ...   H   +30.4910 +0.6554 +4.6433\r\n",
       "T00 ERR ...   H   +29.8500 +2.2100 +5.2100\r\n",
       "T00 ERR ...   H   +29.6200 +0.7500 +6.2000\r\n",
-      "T00 ERR ... 2023-8-25 5:24:20 Loaded DFT Basis Set 3-21G with 17 functions\r\n",
-      "T00 ERR ... 2023-8-25 5:24:20 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
-      "T00 ERR ... 2023-8-25 5:24:20 Total number of electrons: 10\r\n",
-      "T00 ERR ... 2023-8-25 5:24:20 Smallest value of AOOverlap matrix is 0.0336407\r\n",
-      "T00 ERR ... 2023-8-25 5:24:20 Removed 0 basisfunction from inverse overlap matrix\r\n",
-      "T00 ERR ... 2023-8-25 5:24:20 Convergence Options:\r\n",
+      "T00 ERR ... 2023-9-1 5:22:10 Loaded DFT Basis Set 3-21G with 17 functions\r\n",
+      "T00 ERR ... 2023-9-1 5:22:10 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
+      "T00 ERR ... 2023-9-1 5:22:10 Total number of electrons: 10\r\n",
+      "T00 ERR ... 2023-9-1 5:22:10 Smallest value of AOOverlap matrix is 0.0336407\r\n",
+      "T00 ERR ... 2023-9-1 5:22:10 Removed 0 basisfunction from inverse overlap matrix\r\n",
+      "T00 ERR ... 2023-9-1 5:22:10 Convergence Options:\r\n",
       "T00 ERR ... \t\t Delta E [Ha]: 1e-07\r\n",
       "T00 ERR ... \t\t DIIS max error: 1e-07\r\n",
       "T00 ERR ... \t\t DIIS histlength: 20\r\n",
@@ -12720,10 +12720,10 @@
       "T00 ERR ... \t\t Levelshift[Ha]: 0\r\n",
       "T00 ERR ... \t\t Levelshift end: 0.2\r\n",
       "T00 ERR ... \t\t Mixing Parameter alpha: 0.7\r\n",
-      "T00 ERR ... 2023-8-25 5:24:20 Setup invariant parts of Electron Repulsion integrals \r\n",
-      "T00 ERR ... 2023-8-25 5:24:20 Constructed independent particle hamiltonian \r\n",
-      "T00 ERR ... 2023-8-25 5:24:20 Nuclear Repulsion Energy is 13.4434088\r\n",
-      "T00 ERR ... 2023-8-25 5:24:20 1350 External sites\r\n",
+      "T00 ERR ... 2023-9-1 5:22:10 Setup invariant parts of Electron Repulsion integrals \r\n",
+      "T00 ERR ... 2023-9-1 5:22:10 Constructed independent particle hamiltonian \r\n",
+      "T00 ERR ... 2023-9-1 5:22:10 Nuclear Repulsion Energy is 13.4434088\r\n",
+      "T00 ERR ... 2023-9-1 5:22:10 1350 External sites\r\n",
       "T00 ERR ...  Name      Coordinates[a0]     charge[e]         dipole[e*a0]    \r\n",
       "T00 ERR ...   C   +63.8902 +7.9543 +11.0171   -0.3282   +0.0000 +0.0000 +0.0000\r\n",
       "T00 ERR ...   H   +62.3892 +6.5470 +10.9796   +0.0824   +0.0000 +0.0000 +0.0000\r\n",
@@ -12777,78 +12777,78 @@
       "T00 ERR ...   H   +63.3627 +17.1020 +18.3492   +0.0819   +0.0000 +0.0000 +0.0000\r\n",
       "T00 ERR ...               ... (1300 sites not displayed)\r\n",
       "\r\n",
-      "T00 ERR ... 2023-8-25 5:24:20 Filled DFT external multipole potential matrix\r\n",
-      "T00 ERR ... 2023-8-25 5:24:20 Nuclei-external site interaction energy 0.0204347161\r\n",
-      "T00 ERR ... 2023-8-25 5:24:20 Using hybrid functional with alpha=0.25\r\n",
-      "T00 ERR ... 2023-8-25 5:24:20 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
-      "T00 ERR ... 2023-8-25 5:24:20 Setup Initial Guess using: atom\r\n",
-      "T00 ERR ... 2023-8-25 5:24:20 Calculating atom density for Cadding at \r\n",
+      "T00 ERR ... 2023-9-1 5:22:10 Filled DFT external multipole potential matrix\r\n",
+      "T00 ERR ... 2023-9-1 5:22:10 Nuclei-external site interaction energy 0.0204347161\r\n",
+      "T00 ERR ... 2023-9-1 5:22:10 Using hybrid functional with alpha=0.25\r\n",
+      "T00 ERR ... 2023-9-1 5:22:10 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
+      "T00 ERR ... 2023-9-1 5:22:10 Setup Initial Guess using: atom\r\n",
+      "T00 ERR ... 2023-9-1 5:22:10 Calculating atom density for Cadding at \r\n",
       " position\r\n",
       "\r\n",
-      "T00 ERR ... 2023-8-25 5:24:21 Calculating atom density for Hadding at \r\n",
+      "T00 ERR ... 2023-9-1 5:22:11 Calculating atom density for Hadding at \r\n",
       " position\r\n",
       "\r\n",
-      "T00 ERR ... 2023-8-25 5:24:21 STARTING SCF cycle\r\n",
+      "T00 ERR ... 2023-9-1 5:22:11 STARTING SCF cycle\r\n",
       "T00 ERR ...  --------------------------------------------------------------------------\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:21 Iteration 1 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:21 Total Energy -40.1570486273\r\n",
-      "T00 ERR ... 2023-8-25 5:24:21 DIIs error 0.219689889334\r\n",
-      "T00 ERR ... 2023-8-25 5:24:21 Delta Etot 0\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:21 Iteration 2 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:21 Total Energy -40.1929958671\r\n",
-      "T00 ERR ... 2023-8-25 5:24:21 DIIs error 0.128777833988\r\n",
-      "T00 ERR ... 2023-8-25 5:24:21 Delta Etot -0.0359472398464\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:21 Iteration 3 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:22 Total Energy -40.209483865\r\n",
-      "T00 ERR ... 2023-8-25 5:24:22 DIIs error 0.0793411431108\r\n",
-      "T00 ERR ... 2023-8-25 5:24:22 Delta Etot -0.016487997892\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:22 Iteration 4 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:22 Total Energy -40.2401676261\r\n",
-      "T00 ERR ... 2023-8-25 5:24:22 DIIs error 0.0296047735871\r\n",
-      "T00 ERR ... 2023-8-25 5:24:22 Delta Etot -0.0306837610599\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:22 Iteration 5 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:22 Total Energy -40.24006075\r\n",
-      "T00 ERR ... 2023-8-25 5:24:22 DIIs error 0.0311802824608\r\n",
-      "T00 ERR ... 2023-8-25 5:24:22 Delta Etot 0.00010687603762\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:22 Iteration 6 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:22 Total Energy -40.2424135955\r\n",
-      "T00 ERR ... 2023-8-25 5:24:22 DIIs error 0.000315586011693\r\n",
-      "T00 ERR ... 2023-8-25 5:24:22 Delta Etot -0.00235284545861\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:22 Iteration 7 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:22 Total Energy -40.2424138448\r\n",
-      "T00 ERR ... 2023-8-25 5:24:22 DIIs error 2.08700287335e-05\r\n",
-      "T00 ERR ... 2023-8-25 5:24:22 Delta Etot -2.49285413645e-07\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:22 Iteration 8 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:22 Total Energy -40.242413845\r\n",
-      "T00 ERR ... 2023-8-25 5:24:22 DIIs error 1.08550543473e-05\r\n",
-      "T00 ERR ... 2023-8-25 5:24:22 Delta Etot -2.62254218342e-10\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:22 Iteration 9 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:22 Total Energy -40.2424138454\r\n",
-      "T00 ERR ... 2023-8-25 5:24:22 DIIs error 3.00317799905e-06\r\n",
-      "T00 ERR ... 2023-8-25 5:24:22 Delta Etot -4.09791311995e-10\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:22 Iteration 10 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:22 Total Energy -40.2424138455\r\n",
-      "T00 ERR ... 2023-8-25 5:24:22 DIIs error 8.25971377828e-07\r\n",
-      "T00 ERR ... 2023-8-25 5:24:22 Delta Etot -3.22657456309e-11\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:22 Iteration 11 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:23 Total Energy -40.2424138455\r\n",
-      "T00 ERR ... 2023-8-25 5:24:23 DIIs error 1.3169061908e-09\r\n",
-      "T00 ERR ... 2023-8-25 5:24:23 Delta Etot -2.59348098552e-12\r\n",
-      "T00 ERR ... 2023-8-25 5:24:23 Total Energy has converged to -2.59348099e-12[Ha] after 11 iterations. DIIS error is converged up to 1.31690619e-09\r\n",
-      "T00 ERR ... 2023-8-25 5:24:23 Final Single Point Energy -40.2424138455 Ha\r\n",
-      "T00 ERR ... 2023-8-25 5:24:23 Final Local Exc contribution -5.18435611699 Ha\r\n",
-      "T00 ERR ... 2023-8-25 5:24:23 Final Non Local Ex contribution -1.63928269767 Ha\r\n",
+      "T00 ERR ... 2023-9-1 5:22:11 Iteration 1 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:11 Total Energy -40.1570486273\r\n",
+      "T00 ERR ... 2023-9-1 5:22:11 DIIs error 0.219689889334\r\n",
+      "T00 ERR ... 2023-9-1 5:22:11 Delta Etot 0\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:11 Iteration 2 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:12 Total Energy -40.1929958671\r\n",
+      "T00 ERR ... 2023-9-1 5:22:12 DIIs error 0.128777833988\r\n",
+      "T00 ERR ... 2023-9-1 5:22:12 Delta Etot -0.0359472398464\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:12 Iteration 3 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:12 Total Energy -40.209483865\r\n",
+      "T00 ERR ... 2023-9-1 5:22:12 DIIs error 0.0793411431108\r\n",
+      "T00 ERR ... 2023-9-1 5:22:12 Delta Etot -0.016487997892\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:12 Iteration 4 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:12 Total Energy -40.2401676261\r\n",
+      "T00 ERR ... 2023-9-1 5:22:12 DIIs error 0.0296047735871\r\n",
+      "T00 ERR ... 2023-9-1 5:22:12 Delta Etot -0.03068376106\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:12 Iteration 5 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:12 Total Energy -40.24006075\r\n",
+      "T00 ERR ... 2023-9-1 5:22:12 DIIs error 0.0311802824608\r\n",
+      "T00 ERR ... 2023-9-1 5:22:12 Delta Etot 0.000106876037677\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:12 Iteration 6 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:12 Total Energy -40.2424135955\r\n",
+      "T00 ERR ... 2023-9-1 5:22:12 DIIs error 0.000315586011688\r\n",
+      "T00 ERR ... 2023-9-1 5:22:12 Delta Etot -0.00235284545866\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:12 Iteration 7 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:12 Total Energy -40.2424138448\r\n",
+      "T00 ERR ... 2023-9-1 5:22:12 DIIs error 2.08700287606e-05\r\n",
+      "T00 ERR ... 2023-9-1 5:22:12 Delta Etot -2.49285449172e-07\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:12 Iteration 8 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:12 Total Energy -40.242413845\r\n",
+      "T00 ERR ... 2023-9-1 5:22:12 DIIs error 1.08550543613e-05\r\n",
+      "T00 ERR ... 2023-9-1 5:22:12 Delta Etot -2.6223290206e-10\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:12 Iteration 9 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:12 Total Energy -40.2424138454\r\n",
+      "T00 ERR ... 2023-9-1 5:22:12 DIIs error 3.00317803109e-06\r\n",
+      "T00 ERR ... 2023-9-1 5:22:12 Delta Etot -4.09748679431e-10\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:12 Iteration 10 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:12 Total Energy -40.2424138455\r\n",
+      "T00 ERR ... 2023-9-1 5:22:12 DIIs error 8.25971394051e-07\r\n",
+      "T00 ERR ... 2023-9-1 5:22:12 Delta Etot -3.22657456309e-11\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:12 Iteration 11 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:13 Total Energy -40.2424138455\r\n",
+      "T00 ERR ... 2023-9-1 5:22:13 DIIs error 1.31693881184e-09\r\n",
+      "T00 ERR ... 2023-9-1 5:22:13 Delta Etot -2.60058641288e-12\r\n",
+      "T00 ERR ... 2023-9-1 5:22:13 Total Energy has converged to -2.60058641e-12[Ha] after 11 iterations. DIIS error is converged up to 1.31693881e-09\r\n",
+      "T00 ERR ... 2023-9-1 5:22:13 Final Single Point Energy -40.2424138455 Ha\r\n",
+      "T00 ERR ... 2023-9-1 5:22:13 Final Local Exc contribution -5.18435611699 Ha\r\n",
+      "T00 ERR ... 2023-9-1 5:22:13 Final Non Local Ex contribution -1.63928269767 Ha\r\n",
       "T00 ERR ...   Orbital energies: \r\n",
       "T00 ERR ...   index occupation energy(Hartree) \r\n",
       "T00 ERR ...      0      2   -10.1489317519\r\n",
@@ -12868,44 +12868,44 @@
       "T00 ERR ...     14      0   +1.0887857975\r\n",
       "T00 ERR ...     15      0   +1.0898327458\r\n",
       "T00 ERR ...     16      0   +1.7110608067\r\n",
-      "T00 ERR ... 2023-8-25 5:24:23 Electric Dipole is[e*bohr]:\r\n",
-      "\t\t dx=0.00699744426794\r\n",
+      "T00 ERR ... 2023-9-1 5:22:13 Electric Dipole is[e*bohr]:\r\n",
+      "\t\t dx=0.00699744426793\r\n",
       "\t\t dy=0.00987002179614\r\n",
-      "\t\t dz=-0.00920995433495\r\n",
+      "\t\t dz=-0.00920995433494\r\n",
       "T00 ERR ... Writing result to temp.orb\r\n",
-      "T00 ERR ... 2023-8-25 5:24:23 DFT calculation took 2.752967608 seconds.\r\n",
-      "T00 ERR ... 2023-8-25 5:24:23 Evaluating polarregion 1\r\n",
-      "T00 ERR ... 2023-8-25 5:24:23 Evaluating interaction between polarregion 1 and qmregion 0\r\n",
-      "T00 ERR ... 2023-8-25 5:24:23 Evaluating interaction between polarregion 1 and staticregion 2\r\n",
-      "T00 ERR ... 2023-8-25 5:24:23 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n",
-      "T00 ERR ... 2023-8-25 5:24:23 CG: #iterations: 6, estimated error: 2.00536304568e-05\r\n",
+      "T00 ERR ... 2023-9-1 5:22:13 DFT calculation took 2.642974938 seconds.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:13 Evaluating polarregion 1\r\n",
+      "T00 ERR ... 2023-9-1 5:22:13 Evaluating interaction between polarregion 1 and qmregion 0\r\n",
+      "T00 ERR ... 2023-9-1 5:22:13 Evaluating interaction between polarregion 1 and staticregion 2\r\n",
+      "T00 ERR ... 2023-9-1 5:22:13 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:13 CG: #iterations: 6, estimated error: 2.00536304568e-05\r\n",
       "T00 ERR ...   Total static energy [hrt]= 0.0009102654542\r\n",
       "T00 ERR ...   Total polar energy [hrt]= -0.0006100905345\r\n",
       "T00 ERR ...  Total energy [hrt]= 0.0003001749197\r\n",
-      "T00 ERR ... 2023-8-25 5:24:23 Evaluating staticregion 2\r\n",
-      "T00 ERR ... 2023-8-25 5:24:23 Writing checkpoint to checkpoint_iter_1.hdf5\r\n",
+      "T00 ERR ... 2023-9-1 5:22:13 Evaluating staticregion 2\r\n",
+      "T00 ERR ... 2023-9-1 5:22:13 Writing checkpoint to checkpoint_iter_1.hdf5\r\n",
       "T00 ERR ...  Region:qmregion 0 is not converged deltaE=-40.24241385 RMS Dmat=0.1635648179 MaxDmat=2.034289803\r\n",
-      "T00 ERR ... 2023-8-25 5:24:23 Region:polarregion 1 is not converged deltaE=0.0003001749197\r\n",
-      "T00 ERR ... 2023-8-25 5:24:23 --Total Energy all regions -40.24211367\r\n",
-      "T00 ERR ... 2023-8-25 5:24:23 --Inter Region SCF Iteration 2 of 50\r\n",
-      "T00 ERR ... 2023-8-25 5:24:23 Evaluating qmregion 0\r\n",
-      "T00 ERR ... 2023-8-25 5:24:23 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
-      "T00 ERR ... 2023-8-25 5:24:23 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
+      "T00 ERR ... 2023-9-1 5:22:13 Region:polarregion 1 is not converged deltaE=0.0003001749197\r\n",
+      "T00 ERR ... 2023-9-1 5:22:13 --Total Energy all regions -40.24211367\r\n",
+      "T00 ERR ... 2023-9-1 5:22:13 --Inter Region SCF Iteration 2 of 50\r\n",
+      "T00 ERR ... 2023-9-1 5:22:13 Evaluating qmregion 0\r\n",
+      "T00 ERR ... 2023-9-1 5:22:13 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
+      "T00 ERR ... 2023-9-1 5:22:13 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
       "T00 ERR ... Running DFT calculation\r\n",
-      "T00 ERR ... 2023-8-25 5:24:23 Using 2 threads\r\n",
-      "T00 ERR ... 2023-8-25 5:24:23 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2023-9-1 5:22:13 Using 2 threads\r\n",
+      "T00 ERR ... 2023-9-1 5:22:13 Using native Eigen implementation, no BLAS overload \r\n",
       "T00 ERR ...  Molecule Coordinates [A] \r\n",
       "T00 ERR ...   C   +30.3000 +1.2704 +5.5205\r\n",
       "T00 ERR ...   H   +31.2392 +1.4802 +6.0301\r\n",
       "T00 ERR ...   H   +30.4910 +0.6554 +4.6433\r\n",
       "T00 ERR ...   H   +29.8500 +2.2100 +5.2100\r\n",
       "T00 ERR ...   H   +29.6200 +0.7500 +6.2000\r\n",
-      "T00 ERR ... 2023-8-25 5:24:23 Loaded DFT Basis Set 3-21G with 17 functions\r\n",
-      "T00 ERR ... 2023-8-25 5:24:23 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
-      "T00 ERR ... 2023-8-25 5:24:23 Total number of electrons: 10\r\n",
-      "T00 ERR ... 2023-8-25 5:24:23 Smallest value of AOOverlap matrix is 0.03364074275\r\n",
-      "T00 ERR ... 2023-8-25 5:24:23 Removed 0 basisfunction from inverse overlap matrix\r\n",
-      "T00 ERR ... 2023-8-25 5:24:23 Convergence Options:\r\n",
+      "T00 ERR ... 2023-9-1 5:22:13 Loaded DFT Basis Set 3-21G with 17 functions\r\n",
+      "T00 ERR ... 2023-9-1 5:22:13 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
+      "T00 ERR ... 2023-9-1 5:22:13 Total number of electrons: 10\r\n",
+      "T00 ERR ... 2023-9-1 5:22:13 Smallest value of AOOverlap matrix is 0.03364074275\r\n",
+      "T00 ERR ... 2023-9-1 5:22:13 Removed 0 basisfunction from inverse overlap matrix\r\n",
+      "T00 ERR ... 2023-9-1 5:22:13 Convergence Options:\r\n",
       "T00 ERR ... \t\t Delta E [Ha]: 1e-07\r\n",
       "T00 ERR ... \t\t DIIS max error: 1e-07\r\n",
       "T00 ERR ... \t\t DIIS histlength: 20\r\n",
@@ -12915,10 +12915,10 @@
       "T00 ERR ... \t\t Levelshift[Ha]: 0\r\n",
       "T00 ERR ... \t\t Levelshift end: 0.2\r\n",
       "T00 ERR ... \t\t Mixing Parameter alpha: 0.7\r\n",
-      "T00 ERR ... 2023-8-25 5:24:23 Setup invariant parts of Electron Repulsion integrals \r\n",
-      "T00 ERR ... 2023-8-25 5:24:23 Constructed independent particle hamiltonian \r\n",
-      "T00 ERR ... 2023-8-25 5:24:23 Nuclear Repulsion Energy is 13.4434088\r\n",
-      "T00 ERR ... 2023-8-25 5:24:23 1350 External sites\r\n",
+      "T00 ERR ... 2023-9-1 5:22:13 Setup invariant parts of Electron Repulsion integrals \r\n",
+      "T00 ERR ... 2023-9-1 5:22:13 Constructed independent particle hamiltonian \r\n",
+      "T00 ERR ... 2023-9-1 5:22:13 Nuclear Repulsion Energy is 13.4434088\r\n",
+      "T00 ERR ... 2023-9-1 5:22:13 1350 External sites\r\n",
       "T00 ERR ...  Name      Coordinates[a0]     charge[e]         dipole[e*a0]    \r\n",
       "T00 ERR ...   C   +63.8902 +7.9543 +11.0171   -0.3282   +0.0023 -0.0026 -0.0071\r\n",
       "T00 ERR ...   H   +62.3892 +6.5470 +10.9796   +0.0824   +0.0017 -0.0006 -0.0018\r\n",
@@ -12972,78 +12972,78 @@
       "T00 ERR ...   H   +63.3627 +17.1020 +18.3492   +0.0819   -0.0014 -0.0007 +0.0011\r\n",
       "T00 ERR ...               ... (1300 sites not displayed)\r\n",
       "\r\n",
-      "T00 ERR ... 2023-8-25 5:24:23 Filled DFT external multipole potential matrix\r\n",
-      "T00 ERR ... 2023-8-25 5:24:23 Nuclei-external site interaction energy 0.0204347161\r\n",
-      "T00 ERR ... 2023-8-25 5:24:23 Using hybrid functional with alpha=0.25\r\n",
-      "T00 ERR ... 2023-8-25 5:24:23 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
-      "T00 ERR ... 2023-8-25 5:24:23 Setup Initial Guess using: atom\r\n",
-      "T00 ERR ... 2023-8-25 5:24:23 Calculating atom density for Cadding at \r\n",
+      "T00 ERR ... 2023-9-1 5:22:13 Filled DFT external multipole potential matrix\r\n",
+      "T00 ERR ... 2023-9-1 5:22:13 Nuclei-external site interaction energy 0.0204347161\r\n",
+      "T00 ERR ... 2023-9-1 5:22:13 Using hybrid functional with alpha=0.25\r\n",
+      "T00 ERR ... 2023-9-1 5:22:13 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
+      "T00 ERR ... 2023-9-1 5:22:13 Setup Initial Guess using: atom\r\n",
+      "T00 ERR ... 2023-9-1 5:22:13 Calculating atom density for Cadding at \r\n",
       " position\r\n",
       "\r\n",
-      "T00 ERR ... 2023-8-25 5:24:24 Calculating atom density for Hadding at \r\n",
+      "T00 ERR ... 2023-9-1 5:22:14 Calculating atom density for Hadding at \r\n",
       " position\r\n",
       "\r\n",
-      "T00 ERR ... 2023-8-25 5:24:25 STARTING SCF cycle\r\n",
+      "T00 ERR ... 2023-9-1 5:22:15 STARTING SCF cycle\r\n",
       "T00 ERR ...  --------------------------------------------------------------------------\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:25 Iteration 1 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:25 Total Energy -40.1612611508\r\n",
-      "T00 ERR ... 2023-8-25 5:24:25 DIIs error 0.219710694807\r\n",
-      "T00 ERR ... 2023-8-25 5:24:25 Delta Etot 0\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:25 Iteration 2 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:25 Total Energy -40.1972265256\r\n",
-      "T00 ERR ... 2023-8-25 5:24:25 DIIs error 0.128786956338\r\n",
-      "T00 ERR ... 2023-8-25 5:24:25 Delta Etot -0.0359653748476\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:25 Iteration 3 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:25 Total Energy -40.2137233083\r\n",
-      "T00 ERR ... 2023-8-25 5:24:25 DIIs error 0.0793434828998\r\n",
-      "T00 ERR ... 2023-8-25 5:24:25 Delta Etot -0.0164967826907\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:25 Iteration 4 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:25 Total Energy -40.2444216105\r\n",
-      "T00 ERR ... 2023-8-25 5:24:25 DIIs error 0.0296179574865\r\n",
-      "T00 ERR ... 2023-8-25 5:24:25 Delta Etot -0.0306983021702\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:25 Iteration 5 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:25 Total Energy -40.2443154623\r\n",
-      "T00 ERR ... 2023-8-25 5:24:25 DIIs error 0.0311898024755\r\n",
-      "T00 ERR ... 2023-8-25 5:24:25 Delta Etot 0.000106148163283\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:25 Iteration 6 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:25 Total Energy -40.2466692301\r\n",
-      "T00 ERR ... 2023-8-25 5:24:25 DIIs error 0.000313153880512\r\n",
-      "T00 ERR ... 2023-8-25 5:24:25 Delta Etot -0.00235376778968\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:25 Iteration 7 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:25 Total Energy -40.2466694754\r\n",
-      "T00 ERR ... 2023-8-25 5:24:25 DIIs error 2.08661333299e-05\r\n",
-      "T00 ERR ... 2023-8-25 5:24:25 Delta Etot -2.45326276627e-07\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:25 Iteration 8 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:26 Total Energy -40.2466694757\r\n",
-      "T00 ERR ... 2023-8-25 5:24:26 DIIs error 1.08473658636e-05\r\n",
-      "T00 ERR ... 2023-8-25 5:24:26 Delta Etot -2.62794230821e-10\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:26 Iteration 9 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:26 Total Energy -40.2466694761\r\n",
-      "T00 ERR ... 2023-8-25 5:24:26 DIIs error 3.00633339344e-06\r\n",
-      "T00 ERR ... 2023-8-25 5:24:26 Delta Etot -4.08839184729e-10\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:26 Iteration 10 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:26 Total Energy -40.2466694761\r\n",
-      "T00 ERR ... 2023-8-25 5:24:26 DIIs error 8.27826921892e-07\r\n",
-      "T00 ERR ... 2023-8-25 5:24:26 Delta Etot -3.25286464431e-11\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:26 Iteration 11 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:26 Total Energy -40.2466694761\r\n",
-      "T00 ERR ... 2023-8-25 5:24:26 DIIs error 1.32052740177e-09\r\n",
-      "T00 ERR ... 2023-8-25 5:24:26 Delta Etot -2.4797941478e-12\r\n",
-      "T00 ERR ... 2023-8-25 5:24:26 Total Energy has converged to -2.47979415e-12[Ha] after 11 iterations. DIIS error is converged up to 1.3205274e-09\r\n",
-      "T00 ERR ... 2023-8-25 5:24:26 Final Single Point Energy -40.2466694761 Ha\r\n",
-      "T00 ERR ... 2023-8-25 5:24:26 Final Local Exc contribution -5.18438664646 Ha\r\n",
-      "T00 ERR ... 2023-8-25 5:24:26 Final Non Local Ex contribution -1.63929070408 Ha\r\n",
+      "T00 ERR ... 2023-9-1 5:22:15 Iteration 1 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:15 Total Energy -40.1612611508\r\n",
+      "T00 ERR ... 2023-9-1 5:22:15 DIIs error 0.219710694807\r\n",
+      "T00 ERR ... 2023-9-1 5:22:15 Delta Etot 0\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:15 Iteration 2 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:15 Total Energy -40.1972265256\r\n",
+      "T00 ERR ... 2023-9-1 5:22:15 DIIs error 0.128786956338\r\n",
+      "T00 ERR ... 2023-9-1 5:22:15 Delta Etot -0.0359653748475\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:15 Iteration 3 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:15 Total Energy -40.2137233083\r\n",
+      "T00 ERR ... 2023-9-1 5:22:15 DIIs error 0.0793434828998\r\n",
+      "T00 ERR ... 2023-9-1 5:22:15 Delta Etot -0.0164967826908\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:15 Iteration 4 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:15 Total Energy -40.2444216105\r\n",
+      "T00 ERR ... 2023-9-1 5:22:15 DIIs error 0.0296179574865\r\n",
+      "T00 ERR ... 2023-9-1 5:22:15 Delta Etot -0.0306983021702\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:15 Iteration 5 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:15 Total Energy -40.2443154623\r\n",
+      "T00 ERR ... 2023-9-1 5:22:15 DIIs error 0.0311898024755\r\n",
+      "T00 ERR ... 2023-9-1 5:22:15 Delta Etot 0.000106148163312\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:15 Iteration 6 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:15 Total Energy -40.2466692301\r\n",
+      "T00 ERR ... 2023-9-1 5:22:15 DIIs error 0.000313153880588\r\n",
+      "T00 ERR ... 2023-9-1 5:22:15 Delta Etot -0.00235376778969\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:15 Iteration 7 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:15 Total Energy -40.2466694754\r\n",
+      "T00 ERR ... 2023-9-1 5:22:15 DIIs error 2.08661333419e-05\r\n",
+      "T00 ERR ... 2023-9-1 5:22:15 Delta Etot -2.453262411e-07\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:15 Iteration 8 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:16 Total Energy -40.2466694757\r\n",
+      "T00 ERR ... 2023-9-1 5:22:16 DIIs error 1.08473658693e-05\r\n",
+      "T00 ERR ... 2023-9-1 5:22:16 Delta Etot -2.62886601377e-10\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:16 Iteration 9 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:16 Total Energy -40.2466694761\r\n",
+      "T00 ERR ... 2023-9-1 5:22:16 DIIs error 3.0063334223e-06\r\n",
+      "T00 ERR ... 2023-9-1 5:22:16 Delta Etot -4.08789446738e-10\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:16 Iteration 10 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:16 Total Energy -40.2466694761\r\n",
+      "T00 ERR ... 2023-9-1 5:22:16 DIIs error 8.27826932449e-07\r\n",
+      "T00 ERR ... 2023-9-1 5:22:16 Delta Etot -3.25215410157e-11\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:16 Iteration 11 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:16 Total Energy -40.2466694761\r\n",
+      "T00 ERR ... 2023-9-1 5:22:16 DIIs error 1.32054329849e-09\r\n",
+      "T00 ERR ... 2023-9-1 5:22:16 Delta Etot -2.46558329309e-12\r\n",
+      "T00 ERR ... 2023-9-1 5:22:16 Total Energy has converged to -2.46558329e-12[Ha] after 11 iterations. DIIS error is converged up to 1.3205433e-09\r\n",
+      "T00 ERR ... 2023-9-1 5:22:16 Final Single Point Energy -40.2466694761 Ha\r\n",
+      "T00 ERR ... 2023-9-1 5:22:16 Final Local Exc contribution -5.18438664646 Ha\r\n",
+      "T00 ERR ... 2023-9-1 5:22:16 Final Non Local Ex contribution -1.63929070408 Ha\r\n",
       "T00 ERR ...   Orbital energies: \r\n",
       "T00 ERR ...   index occupation energy(Hartree) \r\n",
       "T00 ERR ...      0      2   -10.1492575683\r\n",
@@ -13063,44 +13063,44 @@
       "T00 ERR ...     14      0   +1.0885046099\r\n",
       "T00 ERR ...     15      0   +1.0894811770\r\n",
       "T00 ERR ...     16      0   +1.7107222299\r\n",
-      "T00 ERR ... 2023-8-25 5:24:26 Electric Dipole is[e*bohr]:\r\n",
+      "T00 ERR ... 2023-9-1 5:22:16 Electric Dipole is[e*bohr]:\r\n",
       "\t\t dx=0.00685376198585\r\n",
-      "\t\t dy=0.00923445963331\r\n",
+      "\t\t dy=0.0092344596333\r\n",
       "\t\t dz=-0.00815833189803\r\n",
       "T00 ERR ... Writing result to temp.orb\r\n",
-      "T00 ERR ... 2023-8-25 5:24:26 DFT calculation took 2.774206957 seconds.\r\n",
-      "T00 ERR ... 2023-8-25 5:24:26 Evaluating polarregion 1\r\n",
-      "T00 ERR ... 2023-8-25 5:24:26 Evaluating interaction between polarregion 1 and qmregion 0\r\n",
-      "T00 ERR ... 2023-8-25 5:24:27 Evaluating interaction between polarregion 1 and staticregion 2\r\n",
-      "T00 ERR ... 2023-8-25 5:24:27 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n",
-      "T00 ERR ... 2023-8-25 5:24:27 CG: #iterations: 2, estimated error: 3.2255045513e-05\r\n",
+      "T00 ERR ... 2023-9-1 5:22:16 DFT calculation took 2.623467132 seconds.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:16 Evaluating polarregion 1\r\n",
+      "T00 ERR ... 2023-9-1 5:22:16 Evaluating interaction between polarregion 1 and qmregion 0\r\n",
+      "T00 ERR ... 2023-9-1 5:22:16 Evaluating interaction between polarregion 1 and staticregion 2\r\n",
+      "T00 ERR ... 2023-9-1 5:22:16 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:16 CG: #iterations: 2, estimated error: 3.22550455129e-05\r\n",
       "T00 ERR ...   Total static energy [hrt]= 0.0009102654542\r\n",
       "T00 ERR ...   Total polar energy [hrt]= -0.0006099814217\r\n",
       "T00 ERR ...  Total energy [hrt]= 0.0003002840325\r\n",
-      "T00 ERR ... 2023-8-25 5:24:27 Evaluating staticregion 2\r\n",
-      "T00 ERR ... 2023-8-25 5:24:27 Writing checkpoint to checkpoint_iter_2.hdf5\r\n",
+      "T00 ERR ... 2023-9-1 5:22:16 Evaluating staticregion 2\r\n",
+      "T00 ERR ... 2023-9-1 5:22:16 Writing checkpoint to checkpoint_iter_2.hdf5\r\n",
       "T00 ERR ...  Region:qmregion 0 is not converged deltaE=-0.004255630639 RMS Dmat=9.662261105e-05 MaxDmat=0.0005641721303\r\n",
-      "T00 ERR ... 2023-8-25 5:24:27 Region:polarregion 1 is converged deltaE=1.091127552e-07\r\n",
-      "T00 ERR ... 2023-8-25 5:24:27 --Total Energy all regions -40.24636919\r\n",
-      "T00 ERR ... 2023-8-25 5:24:27 --Inter Region SCF Iteration 3 of 50\r\n",
-      "T00 ERR ... 2023-8-25 5:24:27 Evaluating qmregion 0\r\n",
-      "T00 ERR ... 2023-8-25 5:24:27 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
-      "T00 ERR ... 2023-8-25 5:24:27 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
+      "T00 ERR ... 2023-9-1 5:22:17 Region:polarregion 1 is converged deltaE=1.091127552e-07\r\n",
+      "T00 ERR ... 2023-9-1 5:22:17 --Total Energy all regions -40.24636919\r\n",
+      "T00 ERR ... 2023-9-1 5:22:17 --Inter Region SCF Iteration 3 of 50\r\n",
+      "T00 ERR ... 2023-9-1 5:22:17 Evaluating qmregion 0\r\n",
+      "T00 ERR ... 2023-9-1 5:22:17 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
+      "T00 ERR ... 2023-9-1 5:22:17 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
       "T00 ERR ... Running DFT calculation\r\n",
-      "T00 ERR ... 2023-8-25 5:24:27 Using 2 threads\r\n",
-      "T00 ERR ... 2023-8-25 5:24:27 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2023-9-1 5:22:17 Using 2 threads\r\n",
+      "T00 ERR ... 2023-9-1 5:22:17 Using native Eigen implementation, no BLAS overload \r\n",
       "T00 ERR ...  Molecule Coordinates [A] \r\n",
       "T00 ERR ...   C   +30.3000 +1.2704 +5.5205\r\n",
       "T00 ERR ...   H   +31.2392 +1.4802 +6.0301\r\n",
       "T00 ERR ...   H   +30.4910 +0.6554 +4.6433\r\n",
       "T00 ERR ...   H   +29.8500 +2.2100 +5.2100\r\n",
       "T00 ERR ...   H   +29.6200 +0.7500 +6.2000\r\n",
-      "T00 ERR ... 2023-8-25 5:24:27 Loaded DFT Basis Set 3-21G with 17 functions\r\n",
-      "T00 ERR ... 2023-8-25 5:24:27 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
-      "T00 ERR ... 2023-8-25 5:24:27 Total number of electrons: 10\r\n",
-      "T00 ERR ... 2023-8-25 5:24:27 Smallest value of AOOverlap matrix is 0.03364074275\r\n",
-      "T00 ERR ... 2023-8-25 5:24:27 Removed 0 basisfunction from inverse overlap matrix\r\n",
-      "T00 ERR ... 2023-8-25 5:24:27 Convergence Options:\r\n",
+      "T00 ERR ... 2023-9-1 5:22:17 Loaded DFT Basis Set 3-21G with 17 functions\r\n",
+      "T00 ERR ... 2023-9-1 5:22:17 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
+      "T00 ERR ... 2023-9-1 5:22:17 Total number of electrons: 10\r\n",
+      "T00 ERR ... 2023-9-1 5:22:17 Smallest value of AOOverlap matrix is 0.03364074275\r\n",
+      "T00 ERR ... 2023-9-1 5:22:17 Removed 0 basisfunction from inverse overlap matrix\r\n",
+      "T00 ERR ... 2023-9-1 5:22:17 Convergence Options:\r\n",
       "T00 ERR ... \t\t Delta E [Ha]: 1e-07\r\n",
       "T00 ERR ... \t\t DIIS max error: 1e-07\r\n",
       "T00 ERR ... \t\t DIIS histlength: 20\r\n",
@@ -13110,10 +13110,10 @@
       "T00 ERR ... \t\t Levelshift[Ha]: 0\r\n",
       "T00 ERR ... \t\t Levelshift end: 0.2\r\n",
       "T00 ERR ... \t\t Mixing Parameter alpha: 0.7\r\n",
-      "T00 ERR ... 2023-8-25 5:24:27 Setup invariant parts of Electron Repulsion integrals \r\n",
-      "T00 ERR ... 2023-8-25 5:24:27 Constructed independent particle hamiltonian \r\n",
-      "T00 ERR ... 2023-8-25 5:24:27 Nuclear Repulsion Energy is 13.4434088\r\n",
-      "T00 ERR ... 2023-8-25 5:24:27 1350 External sites\r\n",
+      "T00 ERR ... 2023-9-1 5:22:17 Setup invariant parts of Electron Repulsion integrals \r\n",
+      "T00 ERR ... 2023-9-1 5:22:17 Constructed independent particle hamiltonian \r\n",
+      "T00 ERR ... 2023-9-1 5:22:17 Nuclear Repulsion Energy is 13.4434088\r\n",
+      "T00 ERR ... 2023-9-1 5:22:17 1350 External sites\r\n",
       "T00 ERR ...  Name      Coordinates[a0]     charge[e]         dipole[e*a0]    \r\n",
       "T00 ERR ...   C   +63.8902 +7.9543 +11.0171   -0.3282   +0.0023 -0.0026 -0.0071\r\n",
       "T00 ERR ...   H   +62.3892 +6.5470 +10.9796   +0.0824   +0.0017 -0.0006 -0.0018\r\n",
@@ -13167,78 +13167,78 @@
       "T00 ERR ...   H   +63.3627 +17.1020 +18.3492   +0.0819   -0.0014 -0.0007 +0.0011\r\n",
       "T00 ERR ...               ... (1300 sites not displayed)\r\n",
       "\r\n",
-      "T00 ERR ... 2023-8-25 5:24:27 Filled DFT external multipole potential matrix\r\n",
-      "T00 ERR ... 2023-8-25 5:24:27 Nuclei-external site interaction energy 0.0204347161\r\n",
-      "T00 ERR ... 2023-8-25 5:24:27 Using hybrid functional with alpha=0.25\r\n",
-      "T00 ERR ... 2023-8-25 5:24:27 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
-      "T00 ERR ... 2023-8-25 5:24:27 Setup Initial Guess using: atom\r\n",
-      "T00 ERR ... 2023-8-25 5:24:27 Calculating atom density for Cadding at \r\n",
+      "T00 ERR ... 2023-9-1 5:22:17 Filled DFT external multipole potential matrix\r\n",
+      "T00 ERR ... 2023-9-1 5:22:17 Nuclei-external site interaction energy 0.0204347161\r\n",
+      "T00 ERR ... 2023-9-1 5:22:17 Using hybrid functional with alpha=0.25\r\n",
+      "T00 ERR ... 2023-9-1 5:22:17 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
+      "T00 ERR ... 2023-9-1 5:22:17 Setup Initial Guess using: atom\r\n",
+      "T00 ERR ... 2023-9-1 5:22:17 Calculating atom density for Cadding at \r\n",
       " position\r\n",
       "\r\n",
-      "T00 ERR ... 2023-8-25 5:24:28 Calculating atom density for Hadding at \r\n",
+      "T00 ERR ... 2023-9-1 5:22:18 Calculating atom density for Hadding at \r\n",
       " position\r\n",
       "\r\n",
-      "T00 ERR ... 2023-8-25 5:24:28 STARTING SCF cycle\r\n",
+      "T00 ERR ... 2023-9-1 5:22:18 STARTING SCF cycle\r\n",
       "T00 ERR ...  --------------------------------------------------------------------------\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:28 Iteration 1 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:28 Total Energy -40.1612759261\r\n",
-      "T00 ERR ... 2023-8-25 5:24:28 DIIs error 0.219710748579\r\n",
-      "T00 ERR ... 2023-8-25 5:24:28 Delta Etot 0\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:28 Iteration 2 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:28 Total Energy -40.197241349\r\n",
-      "T00 ERR ... 2023-8-25 5:24:28 DIIs error 0.128786978886\r\n",
-      "T00 ERR ... 2023-8-25 5:24:28 Delta Etot -0.0359654229422\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:28 Iteration 3 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:28 Total Energy -40.2137381549\r\n",
-      "T00 ERR ... 2023-8-25 5:24:28 DIIs error 0.079343488077\r\n",
-      "T00 ERR ... 2023-8-25 5:24:28 Delta Etot -0.0164968058627\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:28 Iteration 4 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:29 Total Energy -40.2444364958\r\n",
-      "T00 ERR ... 2023-8-25 5:24:29 DIIs error 0.0296179019705\r\n",
-      "T00 ERR ... 2023-8-25 5:24:29 Delta Etot -0.0306983409321\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:29 Iteration 5 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:29 Total Energy -40.2443303494\r\n",
-      "T00 ERR ... 2023-8-25 5:24:29 DIIs error 0.0311897389336\r\n",
-      "T00 ERR ... 2023-8-25 5:24:29 Delta Etot 0.000106146392746\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:29 Iteration 6 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:29 Total Energy -40.2466841197\r\n",
-      "T00 ERR ... 2023-8-25 5:24:29 DIIs error 0.000313148403385\r\n",
-      "T00 ERR ... 2023-8-25 5:24:29 Delta Etot -0.00235377025968\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:29 Iteration 7 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:29 Total Energy -40.246684365\r\n",
-      "T00 ERR ... 2023-8-25 5:24:29 DIIs error 2.08661170749e-05\r\n",
-      "T00 ERR ... 2023-8-25 5:24:29 Delta Etot -2.45316726932e-07\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:29 Iteration 8 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:29 Total Energy -40.2466843652\r\n",
-      "T00 ERR ... 2023-8-25 5:24:29 DIIs error 1.08473724993e-05\r\n",
-      "T00 ERR ... 2023-8-25 5:24:29 Delta Etot -2.62801336248e-10\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:29 Iteration 9 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:29 Total Energy -40.2466843657\r\n",
-      "T00 ERR ... 2023-8-25 5:24:29 DIIs error 3.00657691548e-06\r\n",
-      "T00 ERR ... 2023-8-25 5:24:29 Delta Etot -4.0881076302e-10\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:29 Iteration 10 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:29 Total Energy -40.2466843657\r\n",
-      "T00 ERR ... 2023-8-25 5:24:29 DIIs error 8.27926708107e-07\r\n",
-      "T00 ERR ... 2023-8-25 5:24:29 Delta Etot -3.24789084516e-11\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:29 Iteration 11 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:29 Total Energy -40.2466843657\r\n",
-      "T00 ERR ... 2023-8-25 5:24:29 DIIs error 1.32047856424e-09\r\n",
-      "T00 ERR ... 2023-8-25 5:24:29 Delta Etot -2.45847786573e-12\r\n",
-      "T00 ERR ... 2023-8-25 5:24:29 Total Energy has converged to -2.45847787e-12[Ha] after 11 iterations. DIIS error is converged up to 1.32047856e-09\r\n",
-      "T00 ERR ... 2023-8-25 5:24:29 Final Single Point Energy -40.2466843657 Ha\r\n",
-      "T00 ERR ... 2023-8-25 5:24:29 Final Local Exc contribution -5.18438673299 Ha\r\n",
-      "T00 ERR ... 2023-8-25 5:24:29 Final Non Local Ex contribution -1.6392907273 Ha\r\n",
+      "T00 ERR ... 2023-9-1 5:22:18 Iteration 1 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:18 Total Energy -40.1612759261\r\n",
+      "T00 ERR ... 2023-9-1 5:22:18 DIIs error 0.219710748579\r\n",
+      "T00 ERR ... 2023-9-1 5:22:18 Delta Etot 0\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:18 Iteration 2 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:18 Total Energy -40.197241349\r\n",
+      "T00 ERR ... 2023-9-1 5:22:18 DIIs error 0.128786978886\r\n",
+      "T00 ERR ... 2023-9-1 5:22:18 Delta Etot -0.0359654229423\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:18 Iteration 3 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:18 Total Energy -40.2137381549\r\n",
+      "T00 ERR ... 2023-9-1 5:22:18 DIIs error 0.079343488077\r\n",
+      "T00 ERR ... 2023-9-1 5:22:18 Delta Etot -0.0164968058627\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:18 Iteration 4 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:18 Total Energy -40.2444364958\r\n",
+      "T00 ERR ... 2023-9-1 5:22:18 DIIs error 0.0296179019705\r\n",
+      "T00 ERR ... 2023-9-1 5:22:18 Delta Etot -0.030698340932\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:18 Iteration 5 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:18 Total Energy -40.2443303494\r\n",
+      "T00 ERR ... 2023-9-1 5:22:18 DIIs error 0.0311897389336\r\n",
+      "T00 ERR ... 2023-9-1 5:22:18 Delta Etot 0.000106146392724\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:18 Iteration 6 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:19 Total Energy -40.2466841197\r\n",
+      "T00 ERR ... 2023-9-1 5:22:19 DIIs error 0.000313148403359\r\n",
+      "T00 ERR ... 2023-9-1 5:22:19 Delta Etot -0.00235377025965\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:19 Iteration 7 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:19 Total Energy -40.246684365\r\n",
+      "T00 ERR ... 2023-9-1 5:22:19 DIIs error 2.08661170835e-05\r\n",
+      "T00 ERR ... 2023-9-1 5:22:19 Delta Etot -2.45316734038e-07\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:19 Iteration 8 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:19 Total Energy -40.2466843652\r\n",
+      "T00 ERR ... 2023-9-1 5:22:19 DIIs error 1.08473725074e-05\r\n",
+      "T00 ERR ... 2023-9-1 5:22:19 Delta Etot -2.62751598257e-10\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:19 Iteration 9 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:19 Total Energy -40.2466843657\r\n",
+      "T00 ERR ... 2023-9-1 5:22:19 DIIs error 3.00657691784e-06\r\n",
+      "T00 ERR ... 2023-9-1 5:22:19 Delta Etot -4.08874711866e-10\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:19 Iteration 10 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:19 Total Energy -40.2466843657\r\n",
+      "T00 ERR ... 2023-9-1 5:22:19 DIIs error 8.27926712959e-07\r\n",
+      "T00 ERR ... 2023-9-1 5:22:19 Delta Etot -3.2486013879e-11\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:19 Iteration 11 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:19 Total Energy -40.2466843657\r\n",
+      "T00 ERR ... 2023-9-1 5:22:19 DIIs error 1.32048167469e-09\r\n",
+      "T00 ERR ... 2023-9-1 5:22:19 Delta Etot -2.4797941478e-12\r\n",
+      "T00 ERR ... 2023-9-1 5:22:19 Total Energy has converged to -2.47979415e-12[Ha] after 11 iterations. DIIS error is converged up to 1.32048167e-09\r\n",
+      "T00 ERR ... 2023-9-1 5:22:19 Final Single Point Energy -40.2466843657 Ha\r\n",
+      "T00 ERR ... 2023-9-1 5:22:19 Final Local Exc contribution -5.18438673299 Ha\r\n",
+      "T00 ERR ... 2023-9-1 5:22:19 Final Non Local Ex contribution -1.6392907273 Ha\r\n",
       "T00 ERR ...   Orbital energies: \r\n",
       "T00 ERR ...   index occupation energy(Hartree) \r\n",
       "T00 ERR ...      0      2   -10.1492587942\r\n",
@@ -13258,26 +13258,26 @@
       "T00 ERR ...     14      0   +1.0885031086\r\n",
       "T00 ERR ...     15      0   +1.0894779289\r\n",
       "T00 ERR ...     16      0   +1.7107209314\r\n",
-      "T00 ERR ... 2023-8-25 5:24:29 Electric Dipole is[e*bohr]:\r\n",
+      "T00 ERR ... 2023-9-1 5:22:19 Electric Dipole is[e*bohr]:\r\n",
       "\t\t dx=0.0068494342642\r\n",
       "\t\t dy=0.00921442548664\r\n",
-      "\t\t dz=-0.00812527464213\r\n",
+      "\t\t dz=-0.00812527464214\r\n",
       "T00 ERR ... Writing result to temp.orb\r\n",
-      "T00 ERR ... 2023-8-25 5:24:29 DFT calculation took 2.751366973 seconds.\r\n",
-      "T00 ERR ... 2023-8-25 5:24:29 Evaluating polarregion 1\r\n",
-      "T00 ERR ... 2023-8-25 5:24:29 Evaluating interaction between polarregion 1 and qmregion 0\r\n",
-      "T00 ERR ... 2023-8-25 5:24:30 Evaluating interaction between polarregion 1 and staticregion 2\r\n",
-      "T00 ERR ... 2023-8-25 5:24:30 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n",
-      "T00 ERR ... 2023-8-25 5:24:30 CG: #iterations: 0, estimated error: 1.83589513169e-05\r\n",
+      "T00 ERR ... 2023-9-1 5:22:19 DFT calculation took 2.635655461 seconds.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:19 Evaluating polarregion 1\r\n",
+      "T00 ERR ... 2023-9-1 5:22:19 Evaluating interaction between polarregion 1 and qmregion 0\r\n",
+      "T00 ERR ... 2023-9-1 5:22:20 Evaluating interaction between polarregion 1 and staticregion 2\r\n",
+      "T00 ERR ... 2023-9-1 5:22:20 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:20 CG: #iterations: 0, estimated error: 1.83589513082e-05\r\n",
       "T00 ERR ...   Total static energy [hrt]= 0.0009102654542\r\n",
       "T00 ERR ...   Total polar energy [hrt]= -0.0006099814189\r\n",
       "T00 ERR ...  Total energy [hrt]= 0.0003002840353\r\n",
-      "T00 ERR ... 2023-8-25 5:24:30 Evaluating staticregion 2\r\n",
-      "T00 ERR ... 2023-8-25 5:24:30 Writing checkpoint to checkpoint_iter_3.hdf5\r\n",
-      "T00 ERR ...  Region:qmregion 0 is converged deltaE=-1.488956951e-05 RMS Dmat=2.039532388e-06 MaxDmat=1.056655177e-05\r\n",
-      "T00 ERR ... 2023-8-25 5:24:30 Region:polarregion 1 is converged deltaE=2.832879015e-12\r\n",
-      "T00 ERR ... 2023-8-25 5:24:30 --Total Energy all regions -40.24638408\r\n",
-      "T00 ERR ... 2023-8-25 5:24:30 Job converged after 3 iterations.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:20 Evaluating staticregion 2\r\n",
+      "T00 ERR ... 2023-9-1 5:22:20 Writing checkpoint to checkpoint_iter_3.hdf5\r\n",
+      "T00 ERR ...  Region:qmregion 0 is converged deltaE=-1.488956955e-05 RMS Dmat=2.039532386e-06 MaxDmat=1.056655174e-05\r\n",
+      "T00 ERR ... 2023-9-1 5:22:20 Region:polarregion 1 is converged deltaE=2.832868082e-12\r\n",
+      "T00 ERR ... 2023-9-1 5:22:20 --Total Energy all regions -40.24638408\r\n",
+      "T00 ERR ... 2023-9-1 5:22:20 Job converged after 3 iterations.\r\n",
       "T00 ERR ... Reporting job results\r\n",
       "\r\n",
       "T00 ERR ... Requesting next job\r\n",
@@ -13288,26 +13288,26 @@
       "T00 ERR ... Id: 0 type: qmregion size: 1 charge[e]= 0\r\n",
       "T00 ERR ... Id: 1 type: polarregion size: 92 charge[e]= -5.093148125e-15\r\n",
       "T00 ERR ... Id: 2 type: staticregion size: 178 charge[e]= -9.867107131e-15\r\n",
-      "T00 ERR ... 2023-8-25 5:24:30 Writing jobtopology to QMMM/frame_0/job_1_Methane_0:s1/regions.pdb\r\n",
-      "T00 ERR ... 2023-8-25 5:24:30 --Inter Region SCF Iteration 1 of 50\r\n",
-      "T00 ERR ... 2023-8-25 5:24:30 Evaluating qmregion 0\r\n",
-      "T00 ERR ... 2023-8-25 5:24:30 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
-      "T00 ERR ... 2023-8-25 5:24:30 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
+      "T00 ERR ... 2023-9-1 5:22:20 Writing jobtopology to QMMM/frame_0/job_1_Methane_0:s1/regions.pdb\r\n",
+      "T00 ERR ... 2023-9-1 5:22:20 --Inter Region SCF Iteration 1 of 50\r\n",
+      "T00 ERR ... 2023-9-1 5:22:20 Evaluating qmregion 0\r\n",
+      "T00 ERR ... 2023-9-1 5:22:20 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
+      "T00 ERR ... 2023-9-1 5:22:20 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
       "T00 ERR ... Running DFT calculation\r\n",
-      "T00 ERR ... 2023-8-25 5:24:30 Using 2 threads\r\n",
-      "T00 ERR ... 2023-8-25 5:24:30 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2023-9-1 5:22:20 Using 2 threads\r\n",
+      "T00 ERR ... 2023-9-1 5:22:20 Using native Eigen implementation, no BLAS overload \r\n",
       "T00 ERR ...  Molecule Coordinates [A] \r\n",
       "T00 ERR ...   C   +30.3000 +1.2704 +5.5205\r\n",
       "T00 ERR ...   H   +31.2392 +1.4802 +6.0301\r\n",
       "T00 ERR ...   H   +30.4910 +0.6554 +4.6433\r\n",
       "T00 ERR ...   H   +29.8500 +2.2100 +5.2100\r\n",
       "T00 ERR ...   H   +29.6200 +0.7500 +6.2000\r\n",
-      "T00 ERR ... 2023-8-25 5:24:30 Loaded DFT Basis Set 3-21G with 17 functions\r\n",
-      "T00 ERR ... 2023-8-25 5:24:30 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
-      "T00 ERR ... 2023-8-25 5:24:30 Total number of electrons: 10\r\n",
-      "T00 ERR ... 2023-8-25 5:24:30 Smallest value of AOOverlap matrix is 0.03364074275\r\n",
-      "T00 ERR ... 2023-8-25 5:24:30 Removed 0 basisfunction from inverse overlap matrix\r\n",
-      "T00 ERR ... 2023-8-25 5:24:30 Convergence Options:\r\n",
+      "T00 ERR ... 2023-9-1 5:22:20 Loaded DFT Basis Set 3-21G with 17 functions\r\n",
+      "T00 ERR ... 2023-9-1 5:22:20 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
+      "T00 ERR ... 2023-9-1 5:22:20 Total number of electrons: 10\r\n",
+      "T00 ERR ... 2023-9-1 5:22:20 Smallest value of AOOverlap matrix is 0.03364074275\r\n",
+      "T00 ERR ... 2023-9-1 5:22:20 Removed 0 basisfunction from inverse overlap matrix\r\n",
+      "T00 ERR ... 2023-9-1 5:22:20 Convergence Options:\r\n",
       "T00 ERR ... \t\t Delta E [Ha]: 1e-07\r\n",
       "T00 ERR ... \t\t DIIS max error: 1e-07\r\n",
       "T00 ERR ... \t\t DIIS histlength: 20\r\n",
@@ -13317,10 +13317,10 @@
       "T00 ERR ... \t\t Levelshift[Ha]: 0\r\n",
       "T00 ERR ... \t\t Levelshift end: 0.2\r\n",
       "T00 ERR ... \t\t Mixing Parameter alpha: 0.7\r\n",
-      "T00 ERR ... 2023-8-25 5:24:30 Setup invariant parts of Electron Repulsion integrals \r\n",
-      "T00 ERR ... 2023-8-25 5:24:30 Constructed independent particle hamiltonian \r\n",
-      "T00 ERR ... 2023-8-25 5:24:30 Nuclear Repulsion Energy is 13.4434088\r\n",
-      "T00 ERR ... 2023-8-25 5:24:30 1350 External sites\r\n",
+      "T00 ERR ... 2023-9-1 5:22:20 Setup invariant parts of Electron Repulsion integrals \r\n",
+      "T00 ERR ... 2023-9-1 5:22:20 Constructed independent particle hamiltonian \r\n",
+      "T00 ERR ... 2023-9-1 5:22:20 Nuclear Repulsion Energy is 13.4434088\r\n",
+      "T00 ERR ... 2023-9-1 5:22:20 1350 External sites\r\n",
       "T00 ERR ...  Name      Coordinates[a0]     charge[e]         dipole[e*a0]    \r\n",
       "T00 ERR ...   C   +63.8902 +7.9543 +11.0171   -0.3282   +0.0000 +0.0000 +0.0000\r\n",
       "T00 ERR ...   H   +62.3892 +6.5470 +10.9796   +0.0824   +0.0000 +0.0000 +0.0000\r\n",
@@ -13374,78 +13374,78 @@
       "T00 ERR ...   H   +63.3627 +17.1020 +18.3492   +0.0819   +0.0000 +0.0000 +0.0000\r\n",
       "T00 ERR ...               ... (1300 sites not displayed)\r\n",
       "\r\n",
-      "T00 ERR ... 2023-8-25 5:24:30 Filled DFT external multipole potential matrix\r\n",
-      "T00 ERR ... 2023-8-25 5:24:30 Nuclei-external site interaction energy 0.0204347161\r\n",
-      "T00 ERR ... 2023-8-25 5:24:30 Using hybrid functional with alpha=0.25\r\n",
-      "T00 ERR ... 2023-8-25 5:24:30 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
-      "T00 ERR ... 2023-8-25 5:24:30 Setup Initial Guess using: atom\r\n",
-      "T00 ERR ... 2023-8-25 5:24:30 Calculating atom density for Cadding at \r\n",
+      "T00 ERR ... 2023-9-1 5:22:20 Filled DFT external multipole potential matrix\r\n",
+      "T00 ERR ... 2023-9-1 5:22:20 Nuclei-external site interaction energy 0.0204347161\r\n",
+      "T00 ERR ... 2023-9-1 5:22:20 Using hybrid functional with alpha=0.25\r\n",
+      "T00 ERR ... 2023-9-1 5:22:20 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
+      "T00 ERR ... 2023-9-1 5:22:20 Setup Initial Guess using: atom\r\n",
+      "T00 ERR ... 2023-9-1 5:22:20 Calculating atom density for Cadding at \r\n",
       " position\r\n",
       "\r\n",
-      "T00 ERR ... 2023-8-25 5:24:31 Calculating atom density for Hadding at \r\n",
+      "T00 ERR ... 2023-9-1 5:22:21 Calculating atom density for Hadding at \r\n",
       " position\r\n",
       "\r\n",
-      "T00 ERR ... 2023-8-25 5:24:32 STARTING SCF cycle\r\n",
+      "T00 ERR ... 2023-9-1 5:22:21 STARTING SCF cycle\r\n",
       "T00 ERR ...  --------------------------------------------------------------------------\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:32 Iteration 1 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:32 Total Energy -40.1570486273\r\n",
-      "T00 ERR ... 2023-8-25 5:24:32 DIIs error 0.219689889334\r\n",
-      "T00 ERR ... 2023-8-25 5:24:32 Delta Etot 0\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:32 Iteration 2 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:32 Total Energy -40.1929958671\r\n",
-      "T00 ERR ... 2023-8-25 5:24:32 DIIs error 0.128777833988\r\n",
-      "T00 ERR ... 2023-8-25 5:24:32 Delta Etot -0.0359472398464\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:32 Iteration 3 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:32 Total Energy -40.209483865\r\n",
-      "T00 ERR ... 2023-8-25 5:24:32 DIIs error 0.0793411431108\r\n",
-      "T00 ERR ... 2023-8-25 5:24:32 Delta Etot -0.016487997892\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:32 Iteration 4 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:32 Total Energy -40.2401676261\r\n",
-      "T00 ERR ... 2023-8-25 5:24:32 DIIs error 0.0296047735871\r\n",
-      "T00 ERR ... 2023-8-25 5:24:32 Delta Etot -0.0306837610599\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:32 Iteration 5 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:32 Total Energy -40.24006075\r\n",
-      "T00 ERR ... 2023-8-25 5:24:32 DIIs error 0.0311802824608\r\n",
-      "T00 ERR ... 2023-8-25 5:24:32 Delta Etot 0.00010687603767\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:32 Iteration 6 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:32 Total Energy -40.2424135955\r\n",
-      "T00 ERR ... 2023-8-25 5:24:32 DIIs error 0.000315586011646\r\n",
-      "T00 ERR ... 2023-8-25 5:24:32 Delta Etot -0.0023528454587\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:32 Iteration 7 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:32 Total Energy -40.2424138448\r\n",
-      "T00 ERR ... 2023-8-25 5:24:32 DIIs error 2.0870028727e-05\r\n",
-      "T00 ERR ... 2023-8-25 5:24:32 Delta Etot -2.49285413645e-07\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:32 Iteration 8 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:33 Total Energy -40.242413845\r\n",
-      "T00 ERR ... 2023-8-25 5:24:33 DIIs error 1.08550543416e-05\r\n",
-      "T00 ERR ... 2023-8-25 5:24:33 Delta Etot -2.62275534624e-10\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:33 Iteration 9 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:33 Total Energy -40.2424138454\r\n",
-      "T00 ERR ... 2023-8-25 5:24:33 DIIs error 3.00317797273e-06\r\n",
-      "T00 ERR ... 2023-8-25 5:24:33 Delta Etot -4.09755784858e-10\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:33 Iteration 10 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:33 Total Energy -40.2424138455\r\n",
-      "T00 ERR ... 2023-8-25 5:24:33 DIIs error 8.25971381844e-07\r\n",
-      "T00 ERR ... 2023-8-25 5:24:33 Delta Etot -3.22231130667e-11\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:33 Iteration 11 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:33 Total Energy -40.2424138455\r\n",
-      "T00 ERR ... 2023-8-25 5:24:33 DIIs error 1.31690802602e-09\r\n",
-      "T00 ERR ... 2023-8-25 5:24:33 Delta Etot -2.60058641288e-12\r\n",
-      "T00 ERR ... 2023-8-25 5:24:33 Total Energy has converged to -2.60058641e-12[Ha] after 11 iterations. DIIS error is converged up to 1.31690803e-09\r\n",
-      "T00 ERR ... 2023-8-25 5:24:33 Final Single Point Energy -40.2424138455 Ha\r\n",
-      "T00 ERR ... 2023-8-25 5:24:33 Final Local Exc contribution -5.18435611699 Ha\r\n",
-      "T00 ERR ... 2023-8-25 5:24:33 Final Non Local Ex contribution -1.63928269767 Ha\r\n",
+      "T00 ERR ... 2023-9-1 5:22:21 Iteration 1 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:21 Total Energy -40.1570486273\r\n",
+      "T00 ERR ... 2023-9-1 5:22:21 DIIs error 0.219689889334\r\n",
+      "T00 ERR ... 2023-9-1 5:22:21 Delta Etot 0\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:21 Iteration 2 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:21 Total Energy -40.1929958671\r\n",
+      "T00 ERR ... 2023-9-1 5:22:21 DIIs error 0.128777833988\r\n",
+      "T00 ERR ... 2023-9-1 5:22:21 Delta Etot -0.0359472398464\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:21 Iteration 3 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:22 Total Energy -40.209483865\r\n",
+      "T00 ERR ... 2023-9-1 5:22:22 DIIs error 0.0793411431108\r\n",
+      "T00 ERR ... 2023-9-1 5:22:22 Delta Etot -0.016487997892\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:22 Iteration 4 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:22 Total Energy -40.2401676261\r\n",
+      "T00 ERR ... 2023-9-1 5:22:22 DIIs error 0.0296047735871\r\n",
+      "T00 ERR ... 2023-9-1 5:22:22 Delta Etot -0.0306837610599\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:22 Iteration 5 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:22 Total Energy -40.24006075\r\n",
+      "T00 ERR ... 2023-9-1 5:22:22 DIIs error 0.0311802824608\r\n",
+      "T00 ERR ... 2023-9-1 5:22:22 Delta Etot 0.000106876037691\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:22 Iteration 6 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:22 Total Energy -40.2424135955\r\n",
+      "T00 ERR ... 2023-9-1 5:22:22 DIIs error 0.000315586011693\r\n",
+      "T00 ERR ... 2023-9-1 5:22:22 Delta Etot -0.0023528454587\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:22 Iteration 7 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:22 Total Energy -40.2424138448\r\n",
+      "T00 ERR ... 2023-9-1 5:22:22 DIIs error 2.08700287253e-05\r\n",
+      "T00 ERR ... 2023-9-1 5:22:22 Delta Etot -2.49285456277e-07\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:22 Iteration 8 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:22 Total Energy -40.242413845\r\n",
+      "T00 ERR ... 2023-9-1 5:22:22 DIIs error 1.08550543308e-05\r\n",
+      "T00 ERR ... 2023-9-1 5:22:22 Delta Etot -2.62197374923e-10\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:22 Iteration 9 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:22 Total Energy -40.2424138454\r\n",
+      "T00 ERR ... 2023-9-1 5:22:22 DIIs error 3.00317797179e-06\r\n",
+      "T00 ERR ... 2023-9-1 5:22:22 Delta Etot -4.09791311995e-10\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:22 Iteration 10 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:22 Total Energy -40.2424138455\r\n",
+      "T00 ERR ... 2023-9-1 5:22:22 DIIs error 8.25971377219e-07\r\n",
+      "T00 ERR ... 2023-9-1 5:22:22 Delta Etot -3.22586402035e-11\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:22 Iteration 11 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:23 Total Energy -40.2424138455\r\n",
+      "T00 ERR ... 2023-9-1 5:22:23 DIIs error 1.31692199662e-09\r\n",
+      "T00 ERR ... 2023-9-1 5:22:23 Delta Etot -2.52953213931e-12\r\n",
+      "T00 ERR ... 2023-9-1 5:22:23 Total Energy has converged to -2.52953214e-12[Ha] after 11 iterations. DIIS error is converged up to 1.316922e-09\r\n",
+      "T00 ERR ... 2023-9-1 5:22:23 Final Single Point Energy -40.2424138455 Ha\r\n",
+      "T00 ERR ... 2023-9-1 5:22:23 Final Local Exc contribution -5.18435611699 Ha\r\n",
+      "T00 ERR ... 2023-9-1 5:22:23 Final Non Local Ex contribution -1.63928269767 Ha\r\n",
       "T00 ERR ...   Orbital energies: \r\n",
       "T00 ERR ...   index occupation energy(Hartree) \r\n",
       "T00 ERR ...      0      2   -10.1489317519\r\n",
@@ -13465,17 +13465,17 @@
       "T00 ERR ...     14      0   +1.0887857975\r\n",
       "T00 ERR ...     15      0   +1.0898327458\r\n",
       "T00 ERR ...     16      0   +1.7110608067\r\n",
-      "T00 ERR ... 2023-8-25 5:24:33 Electric Dipole is[e*bohr]:\r\n",
-      "\t\t dx=0.00699744426794\r\n",
+      "T00 ERR ... 2023-9-1 5:22:23 Electric Dipole is[e*bohr]:\r\n",
+      "\t\t dx=0.00699744426793\r\n",
       "\t\t dy=0.00987002179615\r\n",
       "\t\t dz=-0.00920995433495\r\n",
       "T00 ERR ... Writing result to temp.orb\r\n",
-      "T00 ERR ... 2023-8-25 5:24:33 DFT calculation took 2.784458347 seconds.\r\n",
-      "T00 ERR ... 2023-8-25 5:24:33 RPA level range [0:16]\r\n",
-      "T00 ERR ... 2023-8-25 5:24:33 GW  level range [0:16]\r\n",
-      "T00 ERR ... 2023-8-25 5:24:33 BSE level range occ[0:4]  virt[5:16]\r\n",
+      "T00 ERR ... 2023-9-1 5:22:23 DFT calculation took 2.673153936 seconds.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:23 RPA level range [0:16]\r\n",
+      "T00 ERR ... 2023-9-1 5:22:23 GW  level range [0:16]\r\n",
+      "T00 ERR ... 2023-9-1 5:22:23 BSE level range occ[0:4]  virt[5:16]\r\n",
       "T00 ERR ...  BSE type: full\r\n",
-      "T00 ERR ... 2023-8-25 5:24:33 BSE Hamiltonian has size 120x120\r\n",
+      "T00 ERR ... 2023-9-1 5:22:23 BSE Hamiltonian has size 120x120\r\n",
       "T00 ERR ...  BSE without Hqp offdiagonal elements\r\n",
       "T00 ERR ...  Running GW as: G0W0\r\n",
       "T00 ERR ...  qp_sc_limit [Hartree]: 1e-05\r\n",
@@ -13490,26 +13490,26 @@
       "T00 ERR ...  QP solver: grid\r\n",
       "T00 ERR ...  QP grid steps: 1001\r\n",
       "T00 ERR ...  QP grid spacing: 0.001\r\n",
-      "T00 ERR ... 2023-8-25 5:24:33 Using 2 threads\r\n",
-      "T00 ERR ... 2023-8-25 5:24:33 Using native Eigen implementation, no BLAS overload \r\n",
-      "T00 ERR ... 2023-8-25 5:24:33 Molecule Coordinates [A] \r\n",
+      "T00 ERR ... 2023-9-1 5:22:23 Using 2 threads\r\n",
+      "T00 ERR ... 2023-9-1 5:22:23 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2023-9-1 5:22:23 Molecule Coordinates [A] \r\n",
       "T00 ERR ...     0    C   30.3000 1.2704 5.5205\r\n",
       "T00 ERR ...     1    H   31.2392 1.4802 6.0301\r\n",
       "T00 ERR ...     2    H   30.4910 0.6554 4.6433\r\n",
       "T00 ERR ...     3    H   29.8500 2.2100 5.2100\r\n",
       "T00 ERR ...     4    H   29.6200 0.7500 6.2000\r\n",
-      "T00 ERR ... 2023-8-25 5:24:33 DFT data was created by xtp\r\n",
-      "T00 ERR ... 2023-8-25 5:24:33 Loaded DFT Basis Set 3-21G\r\n",
-      "T00 ERR ... 2023-8-25 5:24:33 Filled DFT Basis of size 17\r\n",
-      "T00 ERR ... 2023-8-25 5:24:33 Loaded Auxbasis Set aux-def2-svp\r\n",
-      "T00 ERR ... 2023-8-25 5:24:33 Filled Auxbasis of size 104\r\n",
-      "T00 ERR ... 2023-8-25 5:24:33 Calculating Mmn_beta (3-center-repulsion x orbitals)  \r\n",
-      "T00 ERR ... 2023-8-25 5:24:33 Calculated Mmn_beta (3-center-repulsion x orbitals)  \r\n",
-      "T00 ERR ... 2023-8-25 5:24:33 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH\r\n",
-      "T00 ERR ... 2023-8-25 5:24:33 Set hybrid exchange factor: 0.25\r\n",
-      "T00 ERR ... 2023-8-25 5:24:33 Calculated exchange-correlation expectation values \r\n",
-      "T00 ERR ... 2023-8-25 5:24:33 Calculated Hartree exchange contribution\r\n",
-      "T00 ERR ... 2023-8-25 5:24:33 Scissor shifting DFT energies by: 0 Hrt\r\n",
+      "T00 ERR ... 2023-9-1 5:22:23 DFT data was created by xtp\r\n",
+      "T00 ERR ... 2023-9-1 5:22:23 Loaded DFT Basis Set 3-21G\r\n",
+      "T00 ERR ... 2023-9-1 5:22:23 Filled DFT Basis of size 17\r\n",
+      "T00 ERR ... 2023-9-1 5:22:23 Loaded Auxbasis Set aux-def2-svp\r\n",
+      "T00 ERR ... 2023-9-1 5:22:23 Filled Auxbasis of size 104\r\n",
+      "T00 ERR ... 2023-9-1 5:22:23 Calculating Mmn_beta (3-center-repulsion x orbitals)  \r\n",
+      "T00 ERR ... 2023-9-1 5:22:23 Calculated Mmn_beta (3-center-repulsion x orbitals)  \r\n",
+      "T00 ERR ... 2023-9-1 5:22:23 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH\r\n",
+      "T00 ERR ... 2023-9-1 5:22:23 Set hybrid exchange factor: 0.25\r\n",
+      "T00 ERR ... 2023-9-1 5:22:23 Calculated exchange-correlation expectation values \r\n",
+      "T00 ERR ... 2023-9-1 5:22:23 Calculated Hartree exchange contribution\r\n",
+      "T00 ERR ... 2023-9-1 5:22:23 Scissor shifting DFT energies by: 0 Hrt\r\n",
       "T00 ERR ...   ====== Perturbative quasiparticle energies (Hartree) ====== \r\n",
       "T00 ERR ...    DeltaHLGap = +0.215366 Hartree\r\n",
       "T00 ERR ...   Level =    0 DFT = -10.1489 VXC = -1.7031 S-X = -2.6689 S-C = +0.5631 GWA = -10.5516\r\n",
@@ -13529,8 +13529,8 @@
       "T00 ERR ...   Level =   14 DFT = +1.0888 VXC = -0.3952 S-X = -0.1270 S-C = -0.1725 GWA = +1.1844\r\n",
       "T00 ERR ...   Level =   15 DFT = +1.0898 VXC = -0.3955 S-X = -0.1272 S-C = -0.1729 GWA = +1.1853\r\n",
       "T00 ERR ...   Level =   16 DFT = +1.7111 VXC = -0.3559 S-X = -0.1045 S-C = -0.0295 GWA = +1.9329\r\n",
-      "T00 ERR ... 2023-8-25 5:24:33 Calculated offdiagonal part of Sigma  \r\n",
-      "T00 ERR ... 2023-8-25 5:24:33 Full quasiparticle Hamiltonian  \r\n",
+      "T00 ERR ... 2023-9-1 5:22:23 Calculated offdiagonal part of Sigma  \r\n",
+      "T00 ERR ... 2023-9-1 5:22:23 Full quasiparticle Hamiltonian  \r\n",
       "T00 ERR ...   ====== Diagonalized quasiparticle energies (Hartree) ====== \r\n",
       "T00 ERR ...   Level =    0 PQP = -10.551641 DQP = -10.551825 \r\n",
       "T00 ERR ...   Level =    1 PQP = -0.825202 DQP = -0.825580 \r\n",
@@ -13549,133 +13549,133 @@
       "T00 ERR ...   Level =   14 PQP = +1.184423 DQP = +1.189876 \r\n",
       "T00 ERR ...   Level =   15 PQP = +1.185290 DQP = +1.289399 \r\n",
       "T00 ERR ...   Level =   16 PQP = +1.932946 DQP = +1.946737 \r\n",
-      "T00 ERR ... 2023-8-25 5:24:33 Diagonalized QP Hamiltonian  \r\n",
-      "T00 ERR ... 2023-8-25 5:24:33 GW calculation took 0.198349488 seconds.\r\n",
-      "T00 ERR ... 2023-8-25 5:24:33 Setup Full triplet hamiltonian \r\n",
-      "T00 ERR ... 2023-8-25 5:24:33 Davidson Solver using 2 threads.\r\n",
-      "T00 ERR ... 2023-8-25 5:24:33 Tolerance : 0.0001\r\n",
-      "T00 ERR ... 2023-8-25 5:24:33 DPR Correction\r\n",
-      "T00 ERR ... 2023-8-25 5:24:33 Matrix size : 120x120\r\n",
-      "T00 ERR ... 2023-8-25 5:24:33 iter\tSearch Space\tNorm\r\n",
-      "T00 ERR ... 2023-8-25 5:24:33    0           20 \t 1.31e-01 \t  0.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:24:33    1           35 \t 1.50e-02 \t  0.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:24:33    2           50 \t 8.18e-04 \t 20.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:24:33    3           61 \t 7.36e-05 \t 100.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:24:33 Davidson converged after 3 iterations.\r\n",
-      "T00 ERR ... 2023-8-25 5:24:33-----------------------------------\r\n",
-      "T00 ERR ... 2023-8-25 5:24:33- Davidson ran for 0.012121207secs.\r\n",
-      "T00 ERR ... 2023-8-25 5:24:33-----------------------------------\r\n",
-      "T00 ERR ... 2023-8-25 5:24:33 Solved BSE for triplets \r\n",
+      "T00 ERR ... 2023-9-1 5:22:23 Diagonalized QP Hamiltonian  \r\n",
+      "T00 ERR ... 2023-9-1 5:22:23 GW calculation took 0.19061042 seconds.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:23 Setup Full triplet hamiltonian \r\n",
+      "T00 ERR ... 2023-9-1 5:22:23 Davidson Solver using 2 threads.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:23 Tolerance : 0.0001\r\n",
+      "T00 ERR ... 2023-9-1 5:22:23 DPR Correction\r\n",
+      "T00 ERR ... 2023-9-1 5:22:23 Matrix size : 120x120\r\n",
+      "T00 ERR ... 2023-9-1 5:22:23 iter\tSearch Space\tNorm\r\n",
+      "T00 ERR ... 2023-9-1 5:22:23    0           20 \t 1.31e-01 \t  0.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:22:23    1           35 \t 1.50e-02 \t  0.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:22:23    2           50 \t 8.18e-04 \t 20.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:22:23    3           61 \t 7.36e-05 \t 100.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:22:23 Davidson converged after 3 iterations.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:23-----------------------------------\r\n",
+      "T00 ERR ... 2023-9-1 5:22:23- Davidson ran for 0.011868513secs.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:23-----------------------------------\r\n",
+      "T00 ERR ... 2023-9-1 5:22:23 Solved BSE for triplets \r\n",
       "T00 ERR ...   ====== triplet energies (eV) ====== \r\n",
-      "T00 ERR ...   T =    1 Omega = +11.665683099747 eV  lamdba = +106.29 nm <FT> = +23.0868 <K_d> = -11.4212\r\n",
+      "T00 ERR ...   T =    1 Omega = +11.665683099748 eV  lamdba = +106.29 nm <FT> = +23.0868 <K_d> = -11.4212\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =    2 Omega = +11.774993919837 eV  lamdba = +105.31 nm <FT> = +23.0191 <K_d> = -11.2441\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =    3 Omega = +11.809072655179 eV  lamdba = +105.00 nm <FT> = +22.3312 <K_d> = -10.5221\r\n",
+      "T00 ERR ...   T =    3 Omega = +11.809072655180 eV  lamdba = +105.00 nm <FT> = +22.3312 <K_d> = -10.5221\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =    4 Omega = +11.826313083826 eV  lamdba = +104.85 nm <FT> = +22.2631 <K_d> = -10.4368\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =    5 Omega = +13.748833475294 eV  lamdba = +90.19 nm <FT> = +22.2967 <K_d> = -8.5479\r\n",
+      "T00 ERR ...   T =    5 Omega = +13.748833475295 eV  lamdba = +90.19 nm <FT> = +22.2967 <K_d> = -8.5479\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =    6 Omega = +13.797778403064 eV  lamdba = +89.87 nm <FT> = +22.3234 <K_d> = -8.5257\r\n",
+      "T00 ERR ...   T =    6 Omega = +13.797778403065 eV  lamdba = +89.87 nm <FT> = +22.3234 <K_d> = -8.5257\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =    7 Omega = +13.888802782729 eV  lamdba = +89.28 nm <FT> = +22.3631 <K_d> = -8.4743\r\n",
+      "T00 ERR ...   T =    7 Omega = +13.888802782730 eV  lamdba = +89.28 nm <FT> = +22.3631 <K_d> = -8.4743\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =    8 Omega = +14.201880421707 eV  lamdba = +87.31 nm <FT> = +22.8286 <K_d> = -8.6267\r\n",
+      "T00 ERR ...   T =    8 Omega = +14.201880421708 eV  lamdba = +87.31 nm <FT> = +22.8286 <K_d> = -8.6267\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+1    : 53.2%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =    9 Omega = +14.219654864024 eV  lamdba = +87.20 nm <FT> = +22.8548 <K_d> = -8.6351\r\n",
+      "T00 ERR ...   T =    9 Omega = +14.219654864025 eV  lamdba = +87.20 nm <FT> = +22.8548 <K_d> = -8.6351\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   10 Omega = +14.350510850863 eV  lamdba = +86.41 nm <FT> = +22.8512 <K_d> = -8.5007\r\n",
+      "T00 ERR ...   T =   10 Omega = +14.350510850864 eV  lamdba = +86.41 nm <FT> = +22.8512 <K_d> = -8.5007\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ... 2023-8-25 5:24:33 Setup Full singlet hamiltonian \r\n",
-      "T00 ERR ... 2023-8-25 5:24:33 Davidson Solver using 2 threads.\r\n",
-      "T00 ERR ... 2023-8-25 5:24:33 Tolerance : 0.0001\r\n",
-      "T00 ERR ... 2023-8-25 5:24:33 DPR Correction\r\n",
-      "T00 ERR ... 2023-8-25 5:24:33 Matrix size : 120x120\r\n",
-      "T00 ERR ... 2023-8-25 5:24:33 iter\tSearch Space\tNorm\r\n",
-      "T00 ERR ... 2023-8-25 5:24:33    0           20 \t 1.27e-01 \t  0.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:24:33    1           35 \t 1.28e-02 \t  0.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:24:33    2           50 \t 9.49e-04 \t 50.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:24:33    3           60 \t 3.43e-05 \t 100.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:24:33 Davidson converged after 3 iterations.\r\n",
-      "T00 ERR ... 2023-8-25 5:24:33-----------------------------------\r\n",
-      "T00 ERR ... 2023-8-25 5:24:33- Davidson ran for 0.012371212secs.\r\n",
-      "T00 ERR ... 2023-8-25 5:24:33-----------------------------------\r\n",
-      "T00 ERR ... 2023-8-25 5:24:33 Solved BSE for singlets \r\n",
+      "T00 ERR ... 2023-9-1 5:22:23 Setup Full singlet hamiltonian \r\n",
+      "T00 ERR ... 2023-9-1 5:22:23 Davidson Solver using 2 threads.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:23 Tolerance : 0.0001\r\n",
+      "T00 ERR ... 2023-9-1 5:22:23 DPR Correction\r\n",
+      "T00 ERR ... 2023-9-1 5:22:23 Matrix size : 120x120\r\n",
+      "T00 ERR ... 2023-9-1 5:22:23 iter\tSearch Space\tNorm\r\n",
+      "T00 ERR ... 2023-9-1 5:22:23    0           20 \t 1.27e-01 \t  0.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:22:23    1           35 \t 1.28e-02 \t  0.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:22:23    2           50 \t 9.49e-04 \t 50.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:22:23    3           60 \t 3.43e-05 \t 100.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:22:23 Davidson converged after 3 iterations.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:23-----------------------------------\r\n",
+      "T00 ERR ... 2023-9-1 5:22:23- Davidson ran for 0.012301414secs.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:23-----------------------------------\r\n",
+      "T00 ERR ... 2023-9-1 5:22:23 Solved BSE for singlets \r\n",
       "T00 ERR ...   ====== singlet energies (eV) ====== \r\n",
       "T00 ERR ...   S =    1 Omega = +13.885549497860 eV  lamdba = +89.30 nm <FT> = +21.2565 <K_x> = +1.0501 <K_d> = -8.4211\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.5170 dy = +0.4953 dz = -0.3960 |d|^2 = +0.6694 f = +0.2277\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.5170 dy = -0.4953 dz = +0.3960 |d|^2 = +0.6694 f = +0.2277\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+0    : 99.6%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    2 Omega = +13.922940673030 eV  lamdba = +89.06 nm <FT> = +21.2950 <K_x> = +1.0609 <K_d> = -8.4329\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.2393 dy = +0.6283 dz = +0.4921 |d|^2 = +0.6942 f = +0.2368\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.2393 dy = -0.6283 dz = -0.4921 |d|^2 = +0.6942 f = +0.2368\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+0    : 99.4%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    3 Omega = +13.951056700174 eV  lamdba = +88.88 nm <FT> = +21.3243 <K_x> = +1.1321 <K_d> = -8.5054\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.6421 dy = +0.2429 dz = -0.5842 |d|^2 = +0.8127 f = +0.2778\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+0    : 99.5%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =    4 Omega = +14.588375602345 eV  lamdba = +85.00 nm <FT> = +22.7977 <K_x> = +0.2774 <K_d> = -8.4867\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1094 dy = +0.0315 dz = -0.0353 |d|^2 = +0.0142 f = +0.0051\r\n",
+      "T00 ERR ...   S =    4 Omega = +14.588375602346 eV  lamdba = +85.00 nm <FT> = +22.7977 <K_x> = +0.2774 <K_d> = -8.4867\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1094 dy = -0.0315 dz = +0.0353 |d|^2 = +0.0142 f = +0.0051\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+1    : 58.7%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =    5 Omega = +14.611884246653 eV  lamdba = +84.86 nm <FT> = +22.8232 <K_x> = +0.2741 <K_d> = -8.4854\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0014 dy = -0.0784 dz = -0.0871 |d|^2 = +0.0137 f = +0.0049\r\n",
+      "T00 ERR ...   S =    5 Omega = +14.611884246654 eV  lamdba = +84.86 nm <FT> = +22.8232 <K_x> = +0.2741 <K_d> = -8.4854\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0014 dy = +0.0784 dz = +0.0871 |d|^2 = +0.0137 f = +0.0049\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    6 Omega = +14.625393269080 eV  lamdba = +84.78 nm <FT> = +22.8467 <K_x> = +0.2585 <K_d> = -8.4797\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0126 dy = -0.0115 dz = -0.0046 |d|^2 = +0.0003 f = +0.0001\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0126 dy = +0.0115 dz = +0.0046 |d|^2 = +0.0003 f = +0.0001\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    7 Omega = +14.968897773932 eV  lamdba = +82.84 nm <FT> = +22.8328 <K_x> = +0.7085 <K_d> = -8.5725\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0255 dy = -0.0025 dz = +0.0434 |d|^2 = +0.0025 f = +0.0009\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =    8 Omega = +14.985587006340 eV  lamdba = +82.75 nm <FT> = +22.8504 <K_x> = +0.7057 <K_d> = -8.5705\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0094 dy = +0.0298 dz = +0.0090 |d|^2 = +0.0011 f = +0.0004\r\n",
+      "T00 ERR ...   S =    8 Omega = +14.985587006341 eV  lamdba = +82.75 nm <FT> = +22.8504 <K_x> = +0.7057 <K_d> = -8.5705\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0094 dy = -0.0298 dz = -0.0090 |d|^2 = +0.0011 f = +0.0004\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =    9 Omega = +16.009228355992 eV  lamdba = +77.46 nm <FT> = +23.1898 <K_x> = +2.2410 <K_d> = -9.4215\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.9436 dy = -0.9034 dz = +0.5293 |d|^2 = +1.9867 f = +0.7792\r\n",
+      "T00 ERR ...   S =    9 Omega = +16.009228355993 eV  lamdba = +77.46 nm <FT> = +23.1898 <K_x> = +2.2410 <K_d> = -9.4215\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.9436 dy = +0.9034 dz = -0.5293 |d|^2 = +1.9867 f = +0.7792\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+1    : 60.0%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   10 Omega = +16.024580356910 eV  lamdba = +77.38 nm <FT> = +23.2167 <K_x> = +2.3086 <K_d> = -9.5007\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -1.0479 dy = +0.9550 dz = -0.2603 |d|^2 = +2.0780 f = +0.8158\r\n",
+      "T00 ERR ...   S =   10 Omega = +16.024580356911 eV  lamdba = +77.38 nm <FT> = +23.2167 <K_x> = +2.3086 <K_d> = -9.5007\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +1.0479 dy = -0.9550 dz = +0.2603 |d|^2 = +2.0780 f = +0.8158\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:33 BSE calculation took 0.02811038 seconds.\r\n",
-      "T00 ERR ... 2023-8-25 5:24:33 GWBSE calculation finished \r\n",
+      "T00 ERR ... 2023-9-1 5:22:23 BSE calculation took 0.027986632 seconds.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:23 GWBSE calculation finished \r\n",
       "T00 ERR ... Filter overlap not used in first iteration as it needs a reference state\r\n",
       "T00 ERR ... No State found by tracker using last state: s1\r\n",
-      "T00 ERR ... 2023-8-25 5:24:33 Evaluating polarregion 1\r\n",
-      "T00 ERR ... 2023-8-25 5:24:33 Evaluating interaction between polarregion 1 and qmregion 0\r\n",
+      "T00 ERR ... 2023-9-1 5:22:23 Evaluating polarregion 1\r\n",
+      "T00 ERR ... 2023-9-1 5:22:23 Evaluating interaction between polarregion 1 and qmregion 0\r\n",
       "T00 ERR ... Next State is: s1\r\n",
-      "T00 ERR ... 2023-8-25 5:24:34 Evaluating interaction between polarregion 1 and staticregion 2\r\n",
-      "T00 ERR ... 2023-8-25 5:24:34 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n",
-      "T00 ERR ... 2023-8-25 5:24:34 CG: #iterations: 6, estimated error: 2.1616342707e-05\r\n",
+      "T00 ERR ... 2023-9-1 5:22:23 Evaluating interaction between polarregion 1 and staticregion 2\r\n",
+      "T00 ERR ... 2023-9-1 5:22:23 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:23 CG: #iterations: 6, estimated error: 2.1616342707e-05\r\n",
       "T00 ERR ...   Total static energy [hrt]= 0.0009102654542\r\n",
       "T00 ERR ...   Total polar energy [hrt]= 0.0001193903899\r\n",
       "T00 ERR ...  Total energy [hrt]= 0.001029655844\r\n",
-      "T00 ERR ... 2023-8-25 5:24:34 Evaluating staticregion 2\r\n",
-      "T00 ERR ... 2023-8-25 5:24:34 Writing checkpoint to checkpoint_iter_1.hdf5\r\n",
+      "T00 ERR ... 2023-9-1 5:22:23 Evaluating staticregion 2\r\n",
+      "T00 ERR ... 2023-9-1 5:22:23 Writing checkpoint to checkpoint_iter_1.hdf5\r\n",
       "T00 ERR ...  Region:qmregion 0 is not converged deltaE=-39.73212931 RMS Dmat=0.5787798587 MaxDmat=6.406590116\r\n",
-      "T00 ERR ... 2023-8-25 5:24:34 Region:polarregion 1 is not converged deltaE=0.001029655844\r\n",
-      "T00 ERR ... 2023-8-25 5:24:34 --Total Energy all regions -39.73109965\r\n",
-      "T00 ERR ... 2023-8-25 5:24:34 --Inter Region SCF Iteration 2 of 50\r\n",
-      "T00 ERR ... 2023-8-25 5:24:34 Evaluating qmregion 0\r\n",
-      "T00 ERR ... 2023-8-25 5:24:34 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
-      "T00 ERR ... 2023-8-25 5:24:34 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
+      "T00 ERR ... 2023-9-1 5:22:23 Region:polarregion 1 is not converged deltaE=0.001029655844\r\n",
+      "T00 ERR ... 2023-9-1 5:22:23 --Total Energy all regions -39.73109965\r\n",
+      "T00 ERR ... 2023-9-1 5:22:23 --Inter Region SCF Iteration 2 of 50\r\n",
+      "T00 ERR ... 2023-9-1 5:22:23 Evaluating qmregion 0\r\n",
+      "T00 ERR ... 2023-9-1 5:22:23 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
+      "T00 ERR ... 2023-9-1 5:22:23 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
       "T00 ERR ... Running DFT calculation\r\n",
-      "T00 ERR ... 2023-8-25 5:24:34 Using 2 threads\r\n",
-      "T00 ERR ... 2023-8-25 5:24:34 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2023-9-1 5:22:23 Using 2 threads\r\n",
+      "T00 ERR ... 2023-9-1 5:22:23 Using native Eigen implementation, no BLAS overload \r\n",
       "T00 ERR ...  Molecule Coordinates [A] \r\n",
       "T00 ERR ...   C   +30.3000 +1.2704 +5.5205\r\n",
       "T00 ERR ...   H   +31.2392 +1.4802 +6.0301\r\n",
       "T00 ERR ...   H   +30.4910 +0.6554 +4.6433\r\n",
       "T00 ERR ...   H   +29.8500 +2.2100 +5.2100\r\n",
       "T00 ERR ...   H   +29.6200 +0.7500 +6.2000\r\n",
-      "T00 ERR ... 2023-8-25 5:24:34 Loaded DFT Basis Set 3-21G with 17 functions\r\n",
-      "T00 ERR ... 2023-8-25 5:24:34 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
-      "T00 ERR ... 2023-8-25 5:24:34 Total number of electrons: 10\r\n",
-      "T00 ERR ... 2023-8-25 5:24:34 Smallest value of AOOverlap matrix is 0.03364074275\r\n",
-      "T00 ERR ... 2023-8-25 5:24:34 Removed 0 basisfunction from inverse overlap matrix\r\n",
-      "T00 ERR ... 2023-8-25 5:24:34 Convergence Options:\r\n",
+      "T00 ERR ... 2023-9-1 5:22:23 Loaded DFT Basis Set 3-21G with 17 functions\r\n",
+      "T00 ERR ... 2023-9-1 5:22:23 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
+      "T00 ERR ... 2023-9-1 5:22:23 Total number of electrons: 10\r\n",
+      "T00 ERR ... 2023-9-1 5:22:23 Smallest value of AOOverlap matrix is 0.03364074275\r\n",
+      "T00 ERR ... 2023-9-1 5:22:23 Removed 0 basisfunction from inverse overlap matrix\r\n",
+      "T00 ERR ... 2023-9-1 5:22:23 Convergence Options:\r\n",
       "T00 ERR ... \t\t Delta E [Ha]: 1e-07\r\n",
       "T00 ERR ... \t\t DIIS max error: 1e-07\r\n",
       "T00 ERR ... \t\t DIIS histlength: 20\r\n",
@@ -13685,10 +13685,10 @@
       "T00 ERR ... \t\t Levelshift[Ha]: 0\r\n",
       "T00 ERR ... \t\t Levelshift end: 0.2\r\n",
       "T00 ERR ... \t\t Mixing Parameter alpha: 0.7\r\n",
-      "T00 ERR ... 2023-8-25 5:24:34 Setup invariant parts of Electron Repulsion integrals \r\n",
-      "T00 ERR ... 2023-8-25 5:24:34 Constructed independent particle hamiltonian \r\n",
-      "T00 ERR ... 2023-8-25 5:24:34 Nuclear Repulsion Energy is 13.4434088\r\n",
-      "T00 ERR ... 2023-8-25 5:24:34 1350 External sites\r\n",
+      "T00 ERR ... 2023-9-1 5:22:23 Setup invariant parts of Electron Repulsion integrals \r\n",
+      "T00 ERR ... 2023-9-1 5:22:24 Constructed independent particle hamiltonian \r\n",
+      "T00 ERR ... 2023-9-1 5:22:24 Nuclear Repulsion Energy is 13.4434088\r\n",
+      "T00 ERR ... 2023-9-1 5:22:24 1350 External sites\r\n",
       "T00 ERR ...  Name      Coordinates[a0]     charge[e]         dipole[e*a0]    \r\n",
       "T00 ERR ...   C   +63.8902 +7.9543 +11.0171   -0.3282   +0.0058 -0.0022 -0.0061\r\n",
       "T00 ERR ...   H   +62.3892 +6.5470 +10.9796   +0.0824   +0.0056 -0.0018 +0.0008\r\n",
@@ -13742,78 +13742,78 @@
       "T00 ERR ...   H   +63.3627 +17.1020 +18.3492   +0.0819   -0.0013 -0.0006 +0.0013\r\n",
       "T00 ERR ...               ... (1300 sites not displayed)\r\n",
       "\r\n",
-      "T00 ERR ... 2023-8-25 5:24:34 Filled DFT external multipole potential matrix\r\n",
-      "T00 ERR ... 2023-8-25 5:24:34 Nuclei-external site interaction energy 0.0204347161\r\n",
-      "T00 ERR ... 2023-8-25 5:24:34 Using hybrid functional with alpha=0.25\r\n",
-      "T00 ERR ... 2023-8-25 5:24:34 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
-      "T00 ERR ... 2023-8-25 5:24:34 Setup Initial Guess using: atom\r\n",
-      "T00 ERR ... 2023-8-25 5:24:34 Calculating atom density for Cadding at \r\n",
+      "T00 ERR ... 2023-9-1 5:22:24 Filled DFT external multipole potential matrix\r\n",
+      "T00 ERR ... 2023-9-1 5:22:24 Nuclei-external site interaction energy 0.0204347161\r\n",
+      "T00 ERR ... 2023-9-1 5:22:24 Using hybrid functional with alpha=0.25\r\n",
+      "T00 ERR ... 2023-9-1 5:22:24 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
+      "T00 ERR ... 2023-9-1 5:22:24 Setup Initial Guess using: atom\r\n",
+      "T00 ERR ... 2023-9-1 5:22:24 Calculating atom density for Cadding at \r\n",
       " position\r\n",
       "\r\n",
-      "T00 ERR ... 2023-8-25 5:24:35 Calculating atom density for Hadding at \r\n",
+      "T00 ERR ... 2023-9-1 5:22:25 Calculating atom density for Hadding at \r\n",
       " position\r\n",
       "\r\n",
-      "T00 ERR ... 2023-8-25 5:24:35 STARTING SCF cycle\r\n",
+      "T00 ERR ... 2023-9-1 5:22:25 STARTING SCF cycle\r\n",
       "T00 ERR ...  --------------------------------------------------------------------------\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:35 Iteration 1 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:35 Total Energy -40.14677432\r\n",
-      "T00 ERR ... 2023-8-25 5:24:35 DIIs error 0.219658442692\r\n",
-      "T00 ERR ... 2023-8-25 5:24:35 Delta Etot 0\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:35 Iteration 2 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:35 Total Energy -40.1826940559\r\n",
-      "T00 ERR ... 2023-8-25 5:24:35 DIIs error 0.128764565669\r\n",
-      "T00 ERR ... 2023-8-25 5:24:35 Delta Etot -0.0359197359128\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:35 Iteration 3 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:36 Total Energy -40.1991688244\r\n",
-      "T00 ERR ... 2023-8-25 5:24:36 DIIs error 0.079338018363\r\n",
-      "T00 ERR ... 2023-8-25 5:24:36 Delta Etot -0.0164747684455\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:36 Iteration 4 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:36 Total Energy -40.2298305277\r\n",
-      "T00 ERR ... 2023-8-25 5:24:36 DIIs error 0.0296198858708\r\n",
-      "T00 ERR ... 2023-8-25 5:24:36 Delta Etot -0.030661703319\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:36 Iteration 5 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:36 Total Energy -40.2297226299\r\n",
-      "T00 ERR ... 2023-8-25 5:24:36 DIIs error 0.0311999755746\r\n",
-      "T00 ERR ... 2023-8-25 5:24:36 Delta Etot 0.000107897781895\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:36 Iteration 6 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:36 Total Energy -40.232074057\r\n",
-      "T00 ERR ... 2023-8-25 5:24:36 DIIs error 0.000319005894148\r\n",
-      "T00 ERR ... 2023-8-25 5:24:36 Delta Etot -0.00235142707858\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:36 Iteration 7 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:36 Total Energy -40.2320743119\r\n",
-      "T00 ERR ... 2023-8-25 5:24:36 DIIs error 2.08042243986e-05\r\n",
-      "T00 ERR ... 2023-8-25 5:24:36 Delta Etot -2.54917353004e-07\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:36 Iteration 8 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:36 Total Energy -40.2320743122\r\n",
-      "T00 ERR ... 2023-8-25 5:24:36 DIIs error 1.08535260556e-05\r\n",
-      "T00 ERR ... 2023-8-25 5:24:36 Delta Etot -2.55070631283e-10\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:36 Iteration 9 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:36 Total Energy -40.2320743126\r\n",
-      "T00 ERR ... 2023-8-25 5:24:36 DIIs error 3.02455660643e-06\r\n",
-      "T00 ERR ... 2023-8-25 5:24:36 Delta Etot -4.09137612678e-10\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:36 Iteration 10 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:36 Total Energy -40.2320743126\r\n",
-      "T00 ERR ... 2023-8-25 5:24:36 DIIs error 8.29597277025e-07\r\n",
-      "T00 ERR ... 2023-8-25 5:24:36 Delta Etot -3.27204929818e-11\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:36 Iteration 11 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:37 Total Energy -40.2320743126\r\n",
-      "T00 ERR ... 2023-8-25 5:24:37 DIIs error 1.36675990401e-09\r\n",
-      "T00 ERR ... 2023-8-25 5:24:37 Delta Etot -2.64321897703e-12\r\n",
-      "T00 ERR ... 2023-8-25 5:24:37 Total Energy has converged to -2.64321898e-12[Ha] after 11 iterations. DIIS error is converged up to 1.3667599e-09\r\n",
-      "T00 ERR ... 2023-8-25 5:24:37 Final Single Point Energy -40.2320743126 Ha\r\n",
-      "T00 ERR ... 2023-8-25 5:24:37 Final Local Exc contribution -5.1843025672 Ha\r\n",
-      "T00 ERR ... 2023-8-25 5:24:37 Final Non Local Ex contribution -1.63926814108 Ha\r\n",
+      "T00 ERR ... 2023-9-1 5:22:25 Iteration 1 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:25 Total Energy -40.14677432\r\n",
+      "T00 ERR ... 2023-9-1 5:22:25 DIIs error 0.219658442692\r\n",
+      "T00 ERR ... 2023-9-1 5:22:25 Delta Etot 0\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:25 Iteration 2 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:25 Total Energy -40.1826940559\r\n",
+      "T00 ERR ... 2023-9-1 5:22:25 DIIs error 0.128764565669\r\n",
+      "T00 ERR ... 2023-9-1 5:22:25 Delta Etot -0.0359197359127\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:25 Iteration 3 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:25 Total Energy -40.1991688244\r\n",
+      "T00 ERR ... 2023-9-1 5:22:25 DIIs error 0.079338018363\r\n",
+      "T00 ERR ... 2023-9-1 5:22:25 Delta Etot -0.0164747684455\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:25 Iteration 4 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:25 Total Energy -40.2298305277\r\n",
+      "T00 ERR ... 2023-9-1 5:22:25 DIIs error 0.0296198858708\r\n",
+      "T00 ERR ... 2023-9-1 5:22:25 Delta Etot -0.030661703319\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:25 Iteration 5 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:25 Total Energy -40.2297226299\r\n",
+      "T00 ERR ... 2023-9-1 5:22:25 DIIs error 0.0311999755746\r\n",
+      "T00 ERR ... 2023-9-1 5:22:25 Delta Etot 0.000107897781845\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:25 Iteration 6 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:26 Total Energy -40.232074057\r\n",
+      "T00 ERR ... 2023-9-1 5:22:26 DIIs error 0.000319005894115\r\n",
+      "T00 ERR ... 2023-9-1 5:22:26 Delta Etot -0.00235142707849\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:26 Iteration 7 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:26 Total Energy -40.2320743119\r\n",
+      "T00 ERR ... 2023-9-1 5:22:26 DIIs error 2.08042244167e-05\r\n",
+      "T00 ERR ... 2023-9-1 5:22:26 Delta Etot -2.54917345899e-07\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:26 Iteration 8 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:26 Total Energy -40.2320743122\r\n",
+      "T00 ERR ... 2023-9-1 5:22:26 DIIs error 1.08535260713e-05\r\n",
+      "T00 ERR ... 2023-9-1 5:22:26 Delta Etot -2.55127474702e-10\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:26 Iteration 9 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:26 Total Energy -40.2320743126\r\n",
+      "T00 ERR ... 2023-9-1 5:22:26 DIIs error 3.02455664444e-06\r\n",
+      "T00 ERR ... 2023-9-1 5:22:26 Delta Etot -4.09173139815e-10\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:26 Iteration 10 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:26 Total Energy -40.2320743126\r\n",
+      "T00 ERR ... 2023-9-1 5:22:26 DIIs error 8.29597264442e-07\r\n",
+      "T00 ERR ... 2023-9-1 5:22:26 Delta Etot -3.26707549902e-11\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:26 Iteration 11 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:26 Total Energy -40.2320743126\r\n",
+      "T00 ERR ... 2023-9-1 5:22:26 DIIs error 1.36676913268e-09\r\n",
+      "T00 ERR ... 2023-9-1 5:22:26 Delta Etot -2.67164068646e-12\r\n",
+      "T00 ERR ... 2023-9-1 5:22:26 Total Energy has converged to -2.67164069e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36676913e-09\r\n",
+      "T00 ERR ... 2023-9-1 5:22:26 Final Single Point Energy -40.2320743126 Ha\r\n",
+      "T00 ERR ... 2023-9-1 5:22:26 Final Local Exc contribution -5.1843025672 Ha\r\n",
+      "T00 ERR ... 2023-9-1 5:22:26 Final Non Local Ex contribution -1.63926814108 Ha\r\n",
       "T00 ERR ...   Orbital energies: \r\n",
       "T00 ERR ...   index occupation energy(Hartree) \r\n",
       "T00 ERR ...      0      2   -10.1480530314\r\n",
@@ -13833,17 +13833,17 @@
       "T00 ERR ...     14      0   +1.0898638092\r\n",
       "T00 ERR ...     15      0   +1.0916778626\r\n",
       "T00 ERR ...     16      0   +1.7119905785\r\n",
-      "T00 ERR ... 2023-8-25 5:24:37 Electric Dipole is[e*bohr]:\r\n",
+      "T00 ERR ... 2023-9-1 5:22:26 Electric Dipole is[e*bohr]:\r\n",
       "\t\t dx=0.011273463217\r\n",
       "\t\t dy=0.0290091967914\r\n",
       "\t\t dz=-0.0123141534073\r\n",
       "T00 ERR ... Writing result to temp.orb\r\n",
-      "T00 ERR ... 2023-8-25 5:24:37 DFT calculation took 2.770013107 seconds.\r\n",
-      "T00 ERR ... 2023-8-25 5:24:37 RPA level range [0:16]\r\n",
-      "T00 ERR ... 2023-8-25 5:24:37 GW  level range [0:16]\r\n",
-      "T00 ERR ... 2023-8-25 5:24:37 BSE level range occ[0:4]  virt[5:16]\r\n",
+      "T00 ERR ... 2023-9-1 5:22:26 DFT calculation took 2.631394029 seconds.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:26 RPA level range [0:16]\r\n",
+      "T00 ERR ... 2023-9-1 5:22:26 GW  level range [0:16]\r\n",
+      "T00 ERR ... 2023-9-1 5:22:26 BSE level range occ[0:4]  virt[5:16]\r\n",
       "T00 ERR ...  BSE type: full\r\n",
-      "T00 ERR ... 2023-8-25 5:24:37 BSE Hamiltonian has size 120x120\r\n",
+      "T00 ERR ... 2023-9-1 5:22:26 BSE Hamiltonian has size 120x120\r\n",
       "T00 ERR ...  BSE without Hqp offdiagonal elements\r\n",
       "T00 ERR ...  Running GW as: G0W0\r\n",
       "T00 ERR ...  qp_sc_limit [Hartree]: 1e-05\r\n",
@@ -13858,26 +13858,26 @@
       "T00 ERR ...  QP solver: grid\r\n",
       "T00 ERR ...  QP grid steps: 1001\r\n",
       "T00 ERR ...  QP grid spacing: 0.001\r\n",
-      "T00 ERR ... 2023-8-25 5:24:37 Using 2 threads\r\n",
-      "T00 ERR ... 2023-8-25 5:24:37 Using native Eigen implementation, no BLAS overload \r\n",
-      "T00 ERR ... 2023-8-25 5:24:37 Molecule Coordinates [A] \r\n",
+      "T00 ERR ... 2023-9-1 5:22:26 Using 2 threads\r\n",
+      "T00 ERR ... 2023-9-1 5:22:26 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2023-9-1 5:22:26 Molecule Coordinates [A] \r\n",
       "T00 ERR ...     0    C   30.3000 1.2704 5.5205\r\n",
       "T00 ERR ...     1    H   31.2392 1.4802 6.0301\r\n",
       "T00 ERR ...     2    H   30.4910 0.6554 4.6433\r\n",
       "T00 ERR ...     3    H   29.8500 2.2100 5.2100\r\n",
       "T00 ERR ...     4    H   29.6200 0.7500 6.2000\r\n",
-      "T00 ERR ... 2023-8-25 5:24:37 DFT data was created by xtp\r\n",
-      "T00 ERR ... 2023-8-25 5:24:37 Loaded DFT Basis Set 3-21G\r\n",
-      "T00 ERR ... 2023-8-25 5:24:37 Filled DFT Basis of size 17\r\n",
-      "T00 ERR ... 2023-8-25 5:24:37 Loaded Auxbasis Set aux-def2-svp\r\n",
-      "T00 ERR ... 2023-8-25 5:24:37 Filled Auxbasis of size 104\r\n",
-      "T00 ERR ... 2023-8-25 5:24:37 Calculating Mmn_beta (3-center-repulsion x orbitals)  \r\n",
-      "T00 ERR ... 2023-8-25 5:24:37 Calculated Mmn_beta (3-center-repulsion x orbitals)  \r\n",
-      "T00 ERR ... 2023-8-25 5:24:37 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH\r\n",
-      "T00 ERR ... 2023-8-25 5:24:37 Set hybrid exchange factor: 0.25\r\n",
-      "T00 ERR ... 2023-8-25 5:24:37 Calculated exchange-correlation expectation values \r\n",
-      "T00 ERR ... 2023-8-25 5:24:37 Calculated Hartree exchange contribution\r\n",
-      "T00 ERR ... 2023-8-25 5:24:37 Scissor shifting DFT energies by: 0 Hrt\r\n",
+      "T00 ERR ... 2023-9-1 5:22:26 DFT data was created by xtp\r\n",
+      "T00 ERR ... 2023-9-1 5:22:26 Loaded DFT Basis Set 3-21G\r\n",
+      "T00 ERR ... 2023-9-1 5:22:26 Filled DFT Basis of size 17\r\n",
+      "T00 ERR ... 2023-9-1 5:22:26 Loaded Auxbasis Set aux-def2-svp\r\n",
+      "T00 ERR ... 2023-9-1 5:22:26 Filled Auxbasis of size 104\r\n",
+      "T00 ERR ... 2023-9-1 5:22:26 Calculating Mmn_beta (3-center-repulsion x orbitals)  \r\n",
+      "T00 ERR ... 2023-9-1 5:22:26 Calculated Mmn_beta (3-center-repulsion x orbitals)  \r\n",
+      "T00 ERR ... 2023-9-1 5:22:26 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH\r\n",
+      "T00 ERR ... 2023-9-1 5:22:26 Set hybrid exchange factor: 0.25\r\n",
+      "T00 ERR ... 2023-9-1 5:22:26 Calculated exchange-correlation expectation values \r\n",
+      "T00 ERR ... 2023-9-1 5:22:26 Calculated Hartree exchange contribution\r\n",
+      "T00 ERR ... 2023-9-1 5:22:26 Scissor shifting DFT energies by: 0 Hrt\r\n",
       "T00 ERR ...   ====== Perturbative quasiparticle energies (Hartree) ====== \r\n",
       "T00 ERR ...    DeltaHLGap = +0.215441 Hartree\r\n",
       "T00 ERR ...   Level =    0 DFT = -10.1481 VXC = -1.7031 S-X = -2.6689 S-C = +0.5631 GWA = -10.5507\r\n",
@@ -13897,8 +13897,8 @@
       "T00 ERR ...   Level =   14 DFT = +1.0899 VXC = -0.3954 S-X = -0.1271 S-C = -0.1729 GWA = +1.1853\r\n",
       "T00 ERR ...   Level =   15 DFT = +1.0917 VXC = -0.3949 S-X = -0.1269 S-C = -0.1729 GWA = +1.1867\r\n",
       "T00 ERR ...   Level =   16 DFT = +1.7120 VXC = -0.3559 S-X = -0.1045 S-C = -0.0297 GWA = +1.9337\r\n",
-      "T00 ERR ... 2023-8-25 5:24:37 Calculated offdiagonal part of Sigma  \r\n",
-      "T00 ERR ... 2023-8-25 5:24:37 Full quasiparticle Hamiltonian  \r\n",
+      "T00 ERR ... 2023-9-1 5:22:26 Calculated offdiagonal part of Sigma  \r\n",
+      "T00 ERR ... 2023-9-1 5:22:26 Full quasiparticle Hamiltonian  \r\n",
       "T00 ERR ...   ====== Diagonalized quasiparticle energies (Hartree) ====== \r\n",
       "T00 ERR ...   Level =    0 PQP = -10.550701 DQP = -10.550886 \r\n",
       "T00 ERR ...   Level =    1 PQP = -0.824221 DQP = -0.824634 \r\n",
@@ -13917,23 +13917,23 @@
       "T00 ERR ...   Level =   14 PQP = +1.185321 DQP = +1.191196 \r\n",
       "T00 ERR ...   Level =   15 PQP = +1.186715 DQP = +1.289759 \r\n",
       "T00 ERR ...   Level =   16 PQP = +1.933716 DQP = +1.947538 \r\n",
-      "T00 ERR ... 2023-8-25 5:24:37 Diagonalized QP Hamiltonian  \r\n",
-      "T00 ERR ... 2023-8-25 5:24:37 GW calculation took 0.202862964 seconds.\r\n",
-      "T00 ERR ... 2023-8-25 5:24:37 Setup Full triplet hamiltonian \r\n",
-      "T00 ERR ... 2023-8-25 5:24:37 Davidson Solver using 2 threads.\r\n",
-      "T00 ERR ... 2023-8-25 5:24:37 Tolerance : 0.0001\r\n",
-      "T00 ERR ... 2023-8-25 5:24:37 DPR Correction\r\n",
-      "T00 ERR ... 2023-8-25 5:24:37 Matrix size : 120x120\r\n",
-      "T00 ERR ... 2023-8-25 5:24:37 iter\tSearch Space\tNorm\r\n",
-      "T00 ERR ... 2023-8-25 5:24:37    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:24:37    1           35 \t 1.45e-02 \t  0.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:24:37    2           50 \t 8.75e-04 \t 10.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:24:37    3           62 \t 3.03e-05 \t 100.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:24:37 Davidson converged after 3 iterations.\r\n",
-      "T00 ERR ... 2023-8-25 5:24:37-----------------------------------\r\n",
-      "T00 ERR ... 2023-8-25 5:24:37- Davidson ran for 0.0117092secs.\r\n",
-      "T00 ERR ... 2023-8-25 5:24:37-----------------------------------\r\n",
-      "T00 ERR ... 2023-8-25 5:24:37 Solved BSE for triplets \r\n",
+      "T00 ERR ... 2023-9-1 5:22:26 Diagonalized QP Hamiltonian  \r\n",
+      "T00 ERR ... 2023-9-1 5:22:26 GW calculation took 0.188732717 seconds.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:26 Setup Full triplet hamiltonian \r\n",
+      "T00 ERR ... 2023-9-1 5:22:26 Davidson Solver using 2 threads.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:26 Tolerance : 0.0001\r\n",
+      "T00 ERR ... 2023-9-1 5:22:26 DPR Correction\r\n",
+      "T00 ERR ... 2023-9-1 5:22:26 Matrix size : 120x120\r\n",
+      "T00 ERR ... 2023-9-1 5:22:26 iter\tSearch Space\tNorm\r\n",
+      "T00 ERR ... 2023-9-1 5:22:26    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:22:26    1           35 \t 1.45e-02 \t  0.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:22:26    2           50 \t 8.75e-04 \t 10.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:22:26    3           62 \t 3.03e-05 \t 100.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:22:26 Davidson converged after 3 iterations.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:26-----------------------------------\r\n",
+      "T00 ERR ... 2023-9-1 5:22:26- Davidson ran for 0.014831017secs.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:26-----------------------------------\r\n",
+      "T00 ERR ... 2023-9-1 5:22:26 Solved BSE for triplets \r\n",
       "T00 ERR ...   ====== triplet energies (eV) ====== \r\n",
       "T00 ERR ...   T =    1 Omega = +11.619603174146 eV  lamdba = +106.72 nm <FT> = +22.8814 <K_d> = -11.2618\r\n",
       "T00 ERR ...    \r\n",
@@ -13957,21 +13957,21 @@
       "T00 ERR ...   T =   10 Omega = +14.358765186901 eV  lamdba = +86.36 nm <FT> = +22.8525 <K_d> = -8.4937\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+2    : 59.5%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ... 2023-8-25 5:24:37 Setup Full singlet hamiltonian \r\n",
-      "T00 ERR ... 2023-8-25 5:24:37 Davidson Solver using 2 threads.\r\n",
-      "T00 ERR ... 2023-8-25 5:24:37 Tolerance : 0.0001\r\n",
-      "T00 ERR ... 2023-8-25 5:24:37 DPR Correction\r\n",
-      "T00 ERR ... 2023-8-25 5:24:37 Matrix size : 120x120\r\n",
-      "T00 ERR ... 2023-8-25 5:24:37 iter\tSearch Space\tNorm\r\n",
-      "T00 ERR ... 2023-8-25 5:24:37    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:24:37    1           35 \t 1.29e-02 \t  0.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:24:37    2           50 \t 9.29e-04 \t 40.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:24:37    3           61 \t 3.27e-05 \t 100.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:24:37 Davidson converged after 3 iterations.\r\n",
-      "T00 ERR ... 2023-8-25 5:24:37-----------------------------------\r\n",
-      "T00 ERR ... 2023-8-25 5:24:37- Davidson ran for 0.012476313secs.\r\n",
-      "T00 ERR ... 2023-8-25 5:24:37-----------------------------------\r\n",
-      "T00 ERR ... 2023-8-25 5:24:37 Solved BSE for singlets \r\n",
+      "T00 ERR ... 2023-9-1 5:22:26 Setup Full singlet hamiltonian \r\n",
+      "T00 ERR ... 2023-9-1 5:22:26 Davidson Solver using 2 threads.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:26 Tolerance : 0.0001\r\n",
+      "T00 ERR ... 2023-9-1 5:22:26 DPR Correction\r\n",
+      "T00 ERR ... 2023-9-1 5:22:26 Matrix size : 120x120\r\n",
+      "T00 ERR ... 2023-9-1 5:22:26 iter\tSearch Space\tNorm\r\n",
+      "T00 ERR ... 2023-9-1 5:22:26    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:22:26    1           35 \t 1.29e-02 \t  0.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:22:26    2           50 \t 9.29e-04 \t 40.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:22:26    3           61 \t 3.27e-05 \t 100.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:22:26 Davidson converged after 3 iterations.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:26-----------------------------------\r\n",
+      "T00 ERR ... 2023-9-1 5:22:26- Davidson ran for 0.012638315secs.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:26-----------------------------------\r\n",
+      "T00 ERR ... 2023-9-1 5:22:26 Solved BSE for singlets \r\n",
       "T00 ERR ...   ====== singlet energies (eV) ====== \r\n",
       "T00 ERR ...   S =    1 Omega = +13.853532391813 eV  lamdba = +89.51 nm <FT> = +21.2270 <K_x> = +1.0021 <K_d> = -8.3756\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.5199 dy = +0.4558 dz = -0.3451 |d|^2 = +0.5971 f = +0.2027\r\n",
@@ -13989,15 +13989,15 @@
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1529 dy = -0.0502 dz = +0.0252 |d|^2 = +0.0265 f = +0.0095\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+1    : 72.1%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =    5 Omega = +14.603053905139 eV  lamdba = +84.91 nm <FT> = +22.7986 <K_x> = +0.2993 <K_d> = -8.4949\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0385 dy = +0.1014 dz = +0.1684 |d|^2 = +0.0401 f = +0.0144\r\n",
+      "T00 ERR ...   S =    5 Omega = +14.603053905138 eV  lamdba = +84.91 nm <FT> = +22.7986 <K_x> = +0.2993 <K_d> = -8.4949\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0385 dy = -0.1014 dz = -0.1684 |d|^2 = +0.0401 f = +0.0144\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+1    : 56.7%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    6 Omega = +14.628354968692 eV  lamdba = +84.77 nm <FT> = +22.8413 <K_x> = +0.2732 <K_d> = -8.4861\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0961 dy = -0.0026 dz = +0.0759 |d|^2 = +0.0150 f = +0.0054\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0961 dy = +0.0026 dz = -0.0759 |d|^2 = +0.0150 f = +0.0054\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+2    : 55.6%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =    7 Omega = +14.982533297411 eV  lamdba = +82.76 nm <FT> = +22.8486 <K_x> = +0.7042 <K_d> = -8.5702\r\n",
+      "T00 ERR ...   S =    7 Omega = +14.982533297410 eV  lamdba = +82.76 nm <FT> = +22.8486 <K_x> = +0.7042 <K_d> = -8.5702\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0429 dy = -0.0570 dz = -0.0722 |d|^2 = +0.0103 f = +0.0038\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    8 Omega = +15.000944926913 eV  lamdba = +82.66 nm <FT> = +22.8816 <K_x> = +0.6835 <K_d> = -8.5641\r\n",
@@ -14008,45 +14008,45 @@
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.9382 dy = +0.8768 dz = -0.5418 |d|^2 = +1.9427 f = +0.7616\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+1    : 58.4%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   10 Omega = +16.029823152366 eV  lamdba = +77.36 nm <FT> = +23.2244 <K_x> = +2.2960 <K_d> = -9.4906\r\n",
+      "T00 ERR ...   S =   10 Omega = +16.029823152365 eV  lamdba = +77.36 nm <FT> = +23.2244 <K_x> = +2.2960 <K_d> = -9.4906\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.6285 dy = -1.1253 dz = -0.6377 |d|^2 = +2.0680 f = +0.8121\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:37 BSE calculation took 0.027269166 seconds.\r\n",
-      "T00 ERR ... 2023-8-25 5:24:37 GWBSE calculation finished \r\n",
+      "T00 ERR ... 2023-9-1 5:22:26 BSE calculation took 0.031290736 seconds.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:26 GWBSE calculation finished \r\n",
       "T00 ERR ... Next State is: s1\r\n",
-      "T00 ERR ... 2023-8-25 5:24:37 Evaluating polarregion 1\r\n",
-      "T00 ERR ... 2023-8-25 5:24:37 Evaluating interaction between polarregion 1 and qmregion 0\r\n",
+      "T00 ERR ... 2023-9-1 5:22:26 Evaluating polarregion 1\r\n",
+      "T00 ERR ... 2023-9-1 5:22:26 Evaluating interaction between polarregion 1 and qmregion 0\r\n",
       "T00 ERR ... Next State is: s1\r\n",
-      "T00 ERR ... 2023-8-25 5:24:37 Evaluating interaction between polarregion 1 and staticregion 2\r\n",
-      "T00 ERR ... 2023-8-25 5:24:37 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n",
-      "T00 ERR ... 2023-8-25 5:24:37 CG: #iterations: 6, estimated error: 2.17453665035e-05\r\n",
+      "T00 ERR ... 2023-9-1 5:22:27 Evaluating interaction between polarregion 1 and staticregion 2\r\n",
+      "T00 ERR ... 2023-9-1 5:22:27 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:27 CG: #iterations: 6, estimated error: 2.17453665036e-05\r\n",
       "T00 ERR ...   Total static energy [hrt]= 0.0009102654542\r\n",
       "T00 ERR ...   Total polar energy [hrt]= 0.0005315652092\r\n",
       "T00 ERR ...  Total energy [hrt]= 0.001441830663\r\n",
-      "T00 ERR ... 2023-8-25 5:24:37 Evaluating staticregion 2\r\n",
-      "T00 ERR ... 2023-8-25 5:24:37 Writing checkpoint to checkpoint_iter_2.hdf5\r\n",
+      "T00 ERR ... 2023-9-1 5:22:27 Evaluating staticregion 2\r\n",
+      "T00 ERR ... 2023-9-1 5:22:27 Writing checkpoint to checkpoint_iter_2.hdf5\r\n",
       "T00 ERR ...  Region:qmregion 0 is not converged deltaE=0.009162925927 RMS Dmat=0.03746356495 MaxDmat=0.1802321855\r\n",
-      "T00 ERR ... 2023-8-25 5:24:38 Region:polarregion 1 is not converged deltaE=0.0004121748193\r\n",
-      "T00 ERR ... 2023-8-25 5:24:38 --Total Energy all regions -39.72152455\r\n",
-      "T00 ERR ... 2023-8-25 5:24:38 --Inter Region SCF Iteration 3 of 50\r\n",
-      "T00 ERR ... 2023-8-25 5:24:38 Evaluating qmregion 0\r\n",
-      "T00 ERR ... 2023-8-25 5:24:38 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
-      "T00 ERR ... 2023-8-25 5:24:38 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
+      "T00 ERR ... 2023-9-1 5:22:27 Region:polarregion 1 is not converged deltaE=0.0004121748193\r\n",
+      "T00 ERR ... 2023-9-1 5:22:27 --Total Energy all regions -39.72152455\r\n",
+      "T00 ERR ... 2023-9-1 5:22:27 --Inter Region SCF Iteration 3 of 50\r\n",
+      "T00 ERR ... 2023-9-1 5:22:27 Evaluating qmregion 0\r\n",
+      "T00 ERR ... 2023-9-1 5:22:27 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
+      "T00 ERR ... 2023-9-1 5:22:27 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
       "T00 ERR ... Running DFT calculation\r\n",
-      "T00 ERR ... 2023-8-25 5:24:38 Using 2 threads\r\n",
-      "T00 ERR ... 2023-8-25 5:24:38 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2023-9-1 5:22:27 Using 2 threads\r\n",
+      "T00 ERR ... 2023-9-1 5:22:27 Using native Eigen implementation, no BLAS overload \r\n",
       "T00 ERR ...  Molecule Coordinates [A] \r\n",
       "T00 ERR ...   C   +30.3000 +1.2704 +5.5205\r\n",
       "T00 ERR ...   H   +31.2392 +1.4802 +6.0301\r\n",
       "T00 ERR ...   H   +30.4910 +0.6554 +4.6433\r\n",
       "T00 ERR ...   H   +29.8500 +2.2100 +5.2100\r\n",
       "T00 ERR ...   H   +29.6200 +0.7500 +6.2000\r\n",
-      "T00 ERR ... 2023-8-25 5:24:38 Loaded DFT Basis Set 3-21G with 17 functions\r\n",
-      "T00 ERR ... 2023-8-25 5:24:38 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
-      "T00 ERR ... 2023-8-25 5:24:38 Total number of electrons: 10\r\n",
-      "T00 ERR ... 2023-8-25 5:24:38 Smallest value of AOOverlap matrix is 0.03364074275\r\n",
-      "T00 ERR ... 2023-8-25 5:24:38 Removed 0 basisfunction from inverse overlap matrix\r\n",
-      "T00 ERR ... 2023-8-25 5:24:38 Convergence Options:\r\n",
+      "T00 ERR ... 2023-9-1 5:22:27 Loaded DFT Basis Set 3-21G with 17 functions\r\n",
+      "T00 ERR ... 2023-9-1 5:22:27 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
+      "T00 ERR ... 2023-9-1 5:22:27 Total number of electrons: 10\r\n",
+      "T00 ERR ... 2023-9-1 5:22:27 Smallest value of AOOverlap matrix is 0.03364074275\r\n",
+      "T00 ERR ... 2023-9-1 5:22:27 Removed 0 basisfunction from inverse overlap matrix\r\n",
+      "T00 ERR ... 2023-9-1 5:22:27 Convergence Options:\r\n",
       "T00 ERR ... \t\t Delta E [Ha]: 1e-07\r\n",
       "T00 ERR ... \t\t DIIS max error: 1e-07\r\n",
       "T00 ERR ... \t\t DIIS histlength: 20\r\n",
@@ -14056,10 +14056,10 @@
       "T00 ERR ... \t\t Levelshift[Ha]: 0\r\n",
       "T00 ERR ... \t\t Levelshift end: 0.2\r\n",
       "T00 ERR ... \t\t Mixing Parameter alpha: 0.7\r\n",
-      "T00 ERR ... 2023-8-25 5:24:38 Setup invariant parts of Electron Repulsion integrals \r\n",
-      "T00 ERR ... 2023-8-25 5:24:38 Constructed independent particle hamiltonian \r\n",
-      "T00 ERR ... 2023-8-25 5:24:38 Nuclear Repulsion Energy is 13.4434088\r\n",
-      "T00 ERR ... 2023-8-25 5:24:38 1350 External sites\r\n",
+      "T00 ERR ... 2023-9-1 5:22:27 Setup invariant parts of Electron Repulsion integrals \r\n",
+      "T00 ERR ... 2023-9-1 5:22:27 Constructed independent particle hamiltonian \r\n",
+      "T00 ERR ... 2023-9-1 5:22:27 Nuclear Repulsion Energy is 13.4434088\r\n",
+      "T00 ERR ... 2023-9-1 5:22:27 1350 External sites\r\n",
       "T00 ERR ...  Name      Coordinates[a0]     charge[e]         dipole[e*a0]    \r\n",
       "T00 ERR ...   C   +63.8902 +7.9543 +11.0171   -0.3282   +0.0076 -0.0006 -0.0060\r\n",
       "T00 ERR ...   H   +62.3892 +6.5470 +10.9796   +0.0824   +0.0078 +0.0004 +0.0004\r\n",
@@ -14113,78 +14113,78 @@
       "T00 ERR ...   H   +63.3627 +17.1020 +18.3492   +0.0819   -0.0013 -0.0006 +0.0013\r\n",
       "T00 ERR ...               ... (1300 sites not displayed)\r\n",
       "\r\n",
-      "T00 ERR ... 2023-8-25 5:24:38 Filled DFT external multipole potential matrix\r\n",
-      "T00 ERR ... 2023-8-25 5:24:38 Nuclei-external site interaction energy 0.0204347161\r\n",
-      "T00 ERR ... 2023-8-25 5:24:38 Using hybrid functional with alpha=0.25\r\n",
-      "T00 ERR ... 2023-8-25 5:24:38 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
-      "T00 ERR ... 2023-8-25 5:24:38 Setup Initial Guess using: atom\r\n",
-      "T00 ERR ... 2023-8-25 5:24:38 Calculating atom density for Cadding at \r\n",
+      "T00 ERR ... 2023-9-1 5:22:27 Filled DFT external multipole potential matrix\r\n",
+      "T00 ERR ... 2023-9-1 5:22:27 Nuclei-external site interaction energy 0.0204347161\r\n",
+      "T00 ERR ... 2023-9-1 5:22:27 Using hybrid functional with alpha=0.25\r\n",
+      "T00 ERR ... 2023-9-1 5:22:27 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
+      "T00 ERR ... 2023-9-1 5:22:27 Setup Initial Guess using: atom\r\n",
+      "T00 ERR ... 2023-9-1 5:22:27 Calculating atom density for Cadding at \r\n",
       " position\r\n",
       "\r\n",
-      "T00 ERR ... 2023-8-25 5:24:39 Calculating atom density for Hadding at \r\n",
+      "T00 ERR ... 2023-9-1 5:22:28 Calculating atom density for Hadding at \r\n",
       " position\r\n",
       "\r\n",
-      "T00 ERR ... 2023-8-25 5:24:39 STARTING SCF cycle\r\n",
+      "T00 ERR ... 2023-9-1 5:22:28 STARTING SCF cycle\r\n",
       "T00 ERR ...  --------------------------------------------------------------------------\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:39 Iteration 1 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:39 Total Energy -40.1461104361\r\n",
-      "T00 ERR ... 2023-8-25 5:24:39 DIIs error 0.219657090107\r\n",
-      "T00 ERR ... 2023-8-25 5:24:39 Delta Etot 0\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:39 Iteration 2 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:39 Total Energy -40.1820291538\r\n",
-      "T00 ERR ... 2023-8-25 5:24:39 DIIs error 0.128764191557\r\n",
-      "T00 ERR ... 2023-8-25 5:24:39 Delta Etot -0.0359187177227\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:39 Iteration 3 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:39 Total Energy -40.1985034856\r\n",
-      "T00 ERR ... 2023-8-25 5:24:39 DIIs error 0.0793380177009\r\n",
-      "T00 ERR ... 2023-8-25 5:24:39 Delta Etot -0.016474331752\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:39 Iteration 4 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:39 Total Energy -40.2291644176\r\n",
-      "T00 ERR ... 2023-8-25 5:24:39 DIIs error 0.0296232169398\r\n",
-      "T00 ERR ... 2023-8-25 5:24:39 Delta Etot -0.0306609320061\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:39 Iteration 5 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:40 Total Energy -40.2290565164\r\n",
-      "T00 ERR ... 2023-8-25 5:24:40 DIIs error 0.0312032228138\r\n",
-      "T00 ERR ... 2023-8-25 5:24:40 Delta Etot 0.000107901128757\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:40 Iteration 6 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:40 Total Energy -40.2314078768\r\n",
-      "T00 ERR ... 2023-8-25 5:24:40 DIIs error 0.000319032567282\r\n",
-      "T00 ERR ... 2023-8-25 5:24:40 Delta Etot -0.00235136040767\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:40 Iteration 7 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:40 Total Energy -40.2314081318\r\n",
-      "T00 ERR ... 2023-8-25 5:24:40 DIIs error 2.06134472025e-05\r\n",
-      "T00 ERR ... 2023-8-25 5:24:40 Delta Etot -2.54969258151e-07\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:40 Iteration 8 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:40 Total Energy -40.2314081321\r\n",
-      "T00 ERR ... 2023-8-25 5:24:40 DIIs error 1.08375740526e-05\r\n",
-      "T00 ERR ... 2023-8-25 5:24:40 Delta Etot -2.48583376106e-10\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:40 Iteration 9 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:40 Total Energy -40.2314081325\r\n",
-      "T00 ERR ... 2023-8-25 5:24:40 DIIs error 3.25965791899e-06\r\n",
-      "T00 ERR ... 2023-8-25 5:24:40 Delta Etot -3.98792110445e-10\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:40 Iteration 10 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:40 Total Energy -40.2314081325\r\n",
-      "T00 ERR ... 2023-8-25 5:24:40 DIIs error 8.88688305561e-07\r\n",
-      "T00 ERR ... 2023-8-25 5:24:40 Delta Etot -3.90869558942e-11\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:40 Iteration 11 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:40 Total Energy -40.2314081325\r\n",
-      "T00 ERR ... 2023-8-25 5:24:40 DIIs error 1.37597066021e-09\r\n",
-      "T00 ERR ... 2023-8-25 5:24:40 Delta Etot -2.84217094304e-12\r\n",
-      "T00 ERR ... 2023-8-25 5:24:40 Total Energy has converged to -2.84217094e-12[Ha] after 11 iterations. DIIS error is converged up to 1.37597066e-09\r\n",
-      "T00 ERR ... 2023-8-25 5:24:40 Final Single Point Energy -40.2314081325 Ha\r\n",
-      "T00 ERR ... 2023-8-25 5:24:40 Final Local Exc contribution -5.18429843973 Ha\r\n",
-      "T00 ERR ... 2023-8-25 5:24:40 Final Non Local Ex contribution -1.63926687355 Ha\r\n",
+      "T00 ERR ... 2023-9-1 5:22:28 Iteration 1 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:29 Total Energy -40.1461104361\r\n",
+      "T00 ERR ... 2023-9-1 5:22:29 DIIs error 0.219657090107\r\n",
+      "T00 ERR ... 2023-9-1 5:22:29 Delta Etot 0\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:29 Iteration 2 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:29 Total Energy -40.1820291538\r\n",
+      "T00 ERR ... 2023-9-1 5:22:29 DIIs error 0.128764191557\r\n",
+      "T00 ERR ... 2023-9-1 5:22:29 Delta Etot -0.0359187177227\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:29 Iteration 3 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:29 Total Energy -40.1985034856\r\n",
+      "T00 ERR ... 2023-9-1 5:22:29 DIIs error 0.0793380177009\r\n",
+      "T00 ERR ... 2023-9-1 5:22:29 Delta Etot -0.016474331752\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:29 Iteration 4 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:29 Total Energy -40.2291644176\r\n",
+      "T00 ERR ... 2023-9-1 5:22:29 DIIs error 0.0296232169398\r\n",
+      "T00 ERR ... 2023-9-1 5:22:29 Delta Etot -0.0306609320061\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:29 Iteration 5 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:29 Total Energy -40.2290565164\r\n",
+      "T00 ERR ... 2023-9-1 5:22:29 DIIs error 0.0312032228138\r\n",
+      "T00 ERR ... 2023-9-1 5:22:29 Delta Etot 0.000107901128757\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:29 Iteration 6 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:29 Total Energy -40.2314078768\r\n",
+      "T00 ERR ... 2023-9-1 5:22:29 DIIs error 0.000319032567245\r\n",
+      "T00 ERR ... 2023-9-1 5:22:29 Delta Etot -0.00235136040772\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:29 Iteration 7 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:29 Total Energy -40.2314081318\r\n",
+      "T00 ERR ... 2023-9-1 5:22:29 DIIs error 2.06134471949e-05\r\n",
+      "T00 ERR ... 2023-9-1 5:22:29 Delta Etot -2.54969258151e-07\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:29 Iteration 8 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:29 Total Energy -40.2314081321\r\n",
+      "T00 ERR ... 2023-9-1 5:22:29 DIIs error 1.08375740238e-05\r\n",
+      "T00 ERR ... 2023-9-1 5:22:29 Delta Etot -2.48569165251e-10\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:29 Iteration 9 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:29 Total Energy -40.2314081325\r\n",
+      "T00 ERR ... 2023-9-1 5:22:29 DIIs error 3.25965789253e-06\r\n",
+      "T00 ERR ... 2023-9-1 5:22:29 Delta Etot -3.98777899591e-10\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:29 Iteration 10 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:30 Total Energy -40.2314081325\r\n",
+      "T00 ERR ... 2023-9-1 5:22:30 DIIs error 8.88688251585e-07\r\n",
+      "T00 ERR ... 2023-9-1 5:22:30 Delta Etot -3.90798504668e-11\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:30 Iteration 11 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:30 Total Energy -40.2314081325\r\n",
+      "T00 ERR ... 2023-9-1 5:22:30 DIIs error 1.37597920877e-09\r\n",
+      "T00 ERR ... 2023-9-1 5:22:30 Delta Etot -2.87769807983e-12\r\n",
+      "T00 ERR ... 2023-9-1 5:22:30 Total Energy has converged to -2.87769808e-12[Ha] after 11 iterations. DIIS error is converged up to 1.37597921e-09\r\n",
+      "T00 ERR ... 2023-9-1 5:22:30 Final Single Point Energy -40.2314081325 Ha\r\n",
+      "T00 ERR ... 2023-9-1 5:22:30 Final Local Exc contribution -5.18429843973 Ha\r\n",
+      "T00 ERR ... 2023-9-1 5:22:30 Final Non Local Ex contribution -1.63926687355 Ha\r\n",
       "T00 ERR ...   Orbital energies: \r\n",
       "T00 ERR ...   index occupation energy(Hartree) \r\n",
       "T00 ERR ...      0      2   -10.1479923570\r\n",
@@ -14204,17 +14204,17 @@
       "T00 ERR ...     14      0   +1.0901107966\r\n",
       "T00 ERR ...     15      0   +1.0920241228\r\n",
       "T00 ERR ...     16      0   +1.7120593565\r\n",
-      "T00 ERR ... 2023-8-25 5:24:40 Electric Dipole is[e*bohr]:\r\n",
+      "T00 ERR ... 2023-9-1 5:22:30 Electric Dipole is[e*bohr]:\r\n",
       "\t\t dx=0.0150025182632\r\n",
       "\t\t dy=0.0336860379671\r\n",
       "\t\t dz=-0.0134526153688\r\n",
       "T00 ERR ... Writing result to temp.orb\r\n",
-      "T00 ERR ... 2023-8-25 5:24:40 DFT calculation took 2.77707779 seconds.\r\n",
-      "T00 ERR ... 2023-8-25 5:24:40 RPA level range [0:16]\r\n",
-      "T00 ERR ... 2023-8-25 5:24:40 GW  level range [0:16]\r\n",
-      "T00 ERR ... 2023-8-25 5:24:40 BSE level range occ[0:4]  virt[5:16]\r\n",
+      "T00 ERR ... 2023-9-1 5:22:30 DFT calculation took 2.646870154 seconds.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:30 RPA level range [0:16]\r\n",
+      "T00 ERR ... 2023-9-1 5:22:30 GW  level range [0:16]\r\n",
+      "T00 ERR ... 2023-9-1 5:22:30 BSE level range occ[0:4]  virt[5:16]\r\n",
       "T00 ERR ...  BSE type: full\r\n",
-      "T00 ERR ... 2023-8-25 5:24:40 BSE Hamiltonian has size 120x120\r\n",
+      "T00 ERR ... 2023-9-1 5:22:30 BSE Hamiltonian has size 120x120\r\n",
       "T00 ERR ...  BSE without Hqp offdiagonal elements\r\n",
       "T00 ERR ...  Running GW as: G0W0\r\n",
       "T00 ERR ...  qp_sc_limit [Hartree]: 1e-05\r\n",
@@ -14229,26 +14229,26 @@
       "T00 ERR ...  QP solver: grid\r\n",
       "T00 ERR ...  QP grid steps: 1001\r\n",
       "T00 ERR ...  QP grid spacing: 0.001\r\n",
-      "T00 ERR ... 2023-8-25 5:24:40 Using 2 threads\r\n",
-      "T00 ERR ... 2023-8-25 5:24:40 Using native Eigen implementation, no BLAS overload \r\n",
-      "T00 ERR ... 2023-8-25 5:24:40 Molecule Coordinates [A] \r\n",
+      "T00 ERR ... 2023-9-1 5:22:30 Using 2 threads\r\n",
+      "T00 ERR ... 2023-9-1 5:22:30 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2023-9-1 5:22:30 Molecule Coordinates [A] \r\n",
       "T00 ERR ...     0    C   30.3000 1.2704 5.5205\r\n",
       "T00 ERR ...     1    H   31.2392 1.4802 6.0301\r\n",
       "T00 ERR ...     2    H   30.4910 0.6554 4.6433\r\n",
       "T00 ERR ...     3    H   29.8500 2.2100 5.2100\r\n",
       "T00 ERR ...     4    H   29.6200 0.7500 6.2000\r\n",
-      "T00 ERR ... 2023-8-25 5:24:40 DFT data was created by xtp\r\n",
-      "T00 ERR ... 2023-8-25 5:24:40 Loaded DFT Basis Set 3-21G\r\n",
-      "T00 ERR ... 2023-8-25 5:24:40 Filled DFT Basis of size 17\r\n",
-      "T00 ERR ... 2023-8-25 5:24:40 Loaded Auxbasis Set aux-def2-svp\r\n",
-      "T00 ERR ... 2023-8-25 5:24:40 Filled Auxbasis of size 104\r\n",
-      "T00 ERR ... 2023-8-25 5:24:40 Calculating Mmn_beta (3-center-repulsion x orbitals)  \r\n",
-      "T00 ERR ... 2023-8-25 5:24:40 Calculated Mmn_beta (3-center-repulsion x orbitals)  \r\n",
-      "T00 ERR ... 2023-8-25 5:24:40 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH\r\n",
-      "T00 ERR ... 2023-8-25 5:24:41 Set hybrid exchange factor: 0.25\r\n",
-      "T00 ERR ... 2023-8-25 5:24:41 Calculated exchange-correlation expectation values \r\n",
-      "T00 ERR ... 2023-8-25 5:24:41 Calculated Hartree exchange contribution\r\n",
-      "T00 ERR ... 2023-8-25 5:24:41 Scissor shifting DFT energies by: 0 Hrt\r\n",
+      "T00 ERR ... 2023-9-1 5:22:30 DFT data was created by xtp\r\n",
+      "T00 ERR ... 2023-9-1 5:22:30 Loaded DFT Basis Set 3-21G\r\n",
+      "T00 ERR ... 2023-9-1 5:22:30 Filled DFT Basis of size 17\r\n",
+      "T00 ERR ... 2023-9-1 5:22:30 Loaded Auxbasis Set aux-def2-svp\r\n",
+      "T00 ERR ... 2023-9-1 5:22:30 Filled Auxbasis of size 104\r\n",
+      "T00 ERR ... 2023-9-1 5:22:30 Calculating Mmn_beta (3-center-repulsion x orbitals)  \r\n",
+      "T00 ERR ... 2023-9-1 5:22:30 Calculated Mmn_beta (3-center-repulsion x orbitals)  \r\n",
+      "T00 ERR ... 2023-9-1 5:22:30 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH\r\n",
+      "T00 ERR ... 2023-9-1 5:22:30 Set hybrid exchange factor: 0.25\r\n",
+      "T00 ERR ... 2023-9-1 5:22:30 Calculated exchange-correlation expectation values \r\n",
+      "T00 ERR ... 2023-9-1 5:22:30 Calculated Hartree exchange contribution\r\n",
+      "T00 ERR ... 2023-9-1 5:22:30 Scissor shifting DFT energies by: 0 Hrt\r\n",
       "T00 ERR ...   ====== Perturbative quasiparticle energies (Hartree) ====== \r\n",
       "T00 ERR ...    DeltaHLGap = +0.215481 Hartree\r\n",
       "T00 ERR ...   Level =    0 DFT = -10.1480 VXC = -1.7031 S-X = -2.6689 S-C = +0.5631 GWA = -10.5506\r\n",
@@ -14268,8 +14268,8 @@
       "T00 ERR ...   Level =   14 DFT = +1.0901 VXC = -0.3954 S-X = -0.1271 S-C = -0.1730 GWA = +1.1855\r\n",
       "T00 ERR ...   Level =   15 DFT = +1.0920 VXC = -0.3947 S-X = -0.1268 S-C = -0.1728 GWA = +1.1871\r\n",
       "T00 ERR ...   Level =   16 DFT = +1.7121 VXC = -0.3559 S-X = -0.1045 S-C = -0.0297 GWA = +1.9338\r\n",
-      "T00 ERR ... 2023-8-25 5:24:41 Calculated offdiagonal part of Sigma  \r\n",
-      "T00 ERR ... 2023-8-25 5:24:41 Full quasiparticle Hamiltonian  \r\n",
+      "T00 ERR ... 2023-9-1 5:22:30 Calculated offdiagonal part of Sigma  \r\n",
+      "T00 ERR ... 2023-9-1 5:22:30 Full quasiparticle Hamiltonian  \r\n",
       "T00 ERR ...   ====== Diagonalized quasiparticle energies (Hartree) ====== \r\n",
       "T00 ERR ...   Level =    0 PQP = -10.550643 DQP = -10.550828 \r\n",
       "T00 ERR ...   Level =    1 PQP = -0.824156 DQP = -0.824587 \r\n",
@@ -14288,23 +14288,23 @@
       "T00 ERR ...   Level =   14 PQP = +1.185456 DQP = +1.191534 \r\n",
       "T00 ERR ...   Level =   15 PQP = +1.187121 DQP = +1.289775 \r\n",
       "T00 ERR ...   Level =   16 PQP = +1.933756 DQP = +1.947586 \r\n",
-      "T00 ERR ... 2023-8-25 5:24:41 Diagonalized QP Hamiltonian  \r\n",
-      "T00 ERR ... 2023-8-25 5:24:41 GW calculation took 0.221636991 seconds.\r\n",
-      "T00 ERR ... 2023-8-25 5:24:41 Setup Full triplet hamiltonian \r\n",
-      "T00 ERR ... 2023-8-25 5:24:41 Davidson Solver using 2 threads.\r\n",
-      "T00 ERR ... 2023-8-25 5:24:41 Tolerance : 0.0001\r\n",
-      "T00 ERR ... 2023-8-25 5:24:41 DPR Correction\r\n",
-      "T00 ERR ... 2023-8-25 5:24:41 Matrix size : 120x120\r\n",
-      "T00 ERR ... 2023-8-25 5:24:41 iter\tSearch Space\tNorm\r\n",
-      "T00 ERR ... 2023-8-25 5:24:41    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:24:41    1           35 \t 1.43e-02 \t  0.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:24:41    2           50 \t 8.71e-04 \t 10.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:24:41    3           62 \t 2.86e-05 \t 100.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:24:41 Davidson converged after 3 iterations.\r\n",
-      "T00 ERR ... 2023-8-25 5:24:41-----------------------------------\r\n",
-      "T00 ERR ... 2023-8-25 5:24:41- Davidson ran for 0.011820922secs.\r\n",
-      "T00 ERR ... 2023-8-25 5:24:41-----------------------------------\r\n",
-      "T00 ERR ... 2023-8-25 5:24:41 Solved BSE for triplets \r\n",
+      "T00 ERR ... 2023-9-1 5:22:30 Diagonalized QP Hamiltonian  \r\n",
+      "T00 ERR ... 2023-9-1 5:22:30 GW calculation took 0.191342724 seconds.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:30 Setup Full triplet hamiltonian \r\n",
+      "T00 ERR ... 2023-9-1 5:22:30 Davidson Solver using 2 threads.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:30 Tolerance : 0.0001\r\n",
+      "T00 ERR ... 2023-9-1 5:22:30 DPR Correction\r\n",
+      "T00 ERR ... 2023-9-1 5:22:30 Matrix size : 120x120\r\n",
+      "T00 ERR ... 2023-9-1 5:22:30 iter\tSearch Space\tNorm\r\n",
+      "T00 ERR ... 2023-9-1 5:22:30    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:22:30    1           35 \t 1.43e-02 \t  0.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:22:30    2           50 \t 8.71e-04 \t 10.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:22:30    3           62 \t 2.86e-05 \t 100.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:22:30 Davidson converged after 3 iterations.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:30-----------------------------------\r\n",
+      "T00 ERR ... 2023-9-1 5:22:30- Davidson ran for 0.012654215secs.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:30-----------------------------------\r\n",
+      "T00 ERR ... 2023-9-1 5:22:30 Solved BSE for triplets \r\n",
       "T00 ERR ...   ====== triplet energies (eV) ====== \r\n",
       "T00 ERR ...   T =    1 Omega = +11.603127102382 eV  lamdba = +106.87 nm <FT> = +22.8275 <K_d> = -11.2244\r\n",
       "T00 ERR ...    \r\n",
@@ -14314,7 +14314,7 @@
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =    4 Omega = +11.874668606378 eV  lamdba = +104.42 nm <FT> = +22.4735 <K_d> = -10.5988\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =    5 Omega = +13.667861989887 eV  lamdba = +90.72 nm <FT> = +22.2529 <K_d> = -8.5851\r\n",
+      "T00 ERR ...   T =    5 Omega = +13.667861989886 eV  lamdba = +90.72 nm <FT> = +22.2529 <K_d> = -8.5851\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =    6 Omega = +13.763161924050 eV  lamdba = +90.10 nm <FT> = +22.3021 <K_d> = -8.5389\r\n",
       "T00 ERR ...    \r\n",
@@ -14323,28 +14323,28 @@
       "T00 ERR ...   T =    8 Omega = +14.135966276687 eV  lamdba = +87.72 nm <FT> = +22.7404 <K_d> = -8.6044\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+1    : 72.1%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =    9 Omega = +14.222665296472 eV  lamdba = +87.18 nm <FT> = +22.8412 <K_d> = -8.6185\r\n",
+      "T00 ERR ...   T =    9 Omega = +14.222665296471 eV  lamdba = +87.18 nm <FT> = +22.8412 <K_d> = -8.6185\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   10 Omega = +14.366470176068 eV  lamdba = +86.31 nm <FT> = +22.8589 <K_d> = -8.4924\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+2    : 61.4%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ... 2023-8-25 5:24:41 Setup Full singlet hamiltonian \r\n",
-      "T00 ERR ... 2023-8-25 5:24:41 Davidson Solver using 2 threads.\r\n",
-      "T00 ERR ... 2023-8-25 5:24:41 Tolerance : 0.0001\r\n",
-      "T00 ERR ... 2023-8-25 5:24:41 DPR Correction\r\n",
-      "T00 ERR ... 2023-8-25 5:24:41 Matrix size : 120x120\r\n",
-      "T00 ERR ... 2023-8-25 5:24:41 iter\tSearch Space\tNorm\r\n",
-      "T00 ERR ... 2023-8-25 5:24:41    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:24:41    1           35 \t 1.29e-02 \t  0.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:24:41    2           50 \t 9.31e-04 \t 40.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:24:41    3           61 \t 3.33e-05 \t 100.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:24:41 Davidson converged after 3 iterations.\r\n",
-      "T00 ERR ... 2023-8-25 5:24:41-----------------------------------\r\n",
-      "T00 ERR ... 2023-8-25 5:24:41- Davidson ran for 0.013038135secs.\r\n",
-      "T00 ERR ... 2023-8-25 5:24:41-----------------------------------\r\n",
-      "T00 ERR ... 2023-8-25 5:24:41 Solved BSE for singlets \r\n",
+      "T00 ERR ... 2023-9-1 5:22:30 Setup Full singlet hamiltonian \r\n",
+      "T00 ERR ... 2023-9-1 5:22:30 Davidson Solver using 2 threads.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:30 Tolerance : 0.0001\r\n",
+      "T00 ERR ... 2023-9-1 5:22:30 DPR Correction\r\n",
+      "T00 ERR ... 2023-9-1 5:22:30 Matrix size : 120x120\r\n",
+      "T00 ERR ... 2023-9-1 5:22:30 iter\tSearch Space\tNorm\r\n",
+      "T00 ERR ... 2023-9-1 5:22:30    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:22:30    1           35 \t 1.29e-02 \t  0.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:22:30    2           50 \t 9.31e-04 \t 40.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:22:30    3           61 \t 3.33e-05 \t 100.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:22:30 Davidson converged after 3 iterations.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:30-----------------------------------\r\n",
+      "T00 ERR ... 2023-9-1 5:22:30- Davidson ran for 0.01757992secs.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:30-----------------------------------\r\n",
+      "T00 ERR ... 2023-9-1 5:22:30 Solved BSE for singlets \r\n",
       "T00 ERR ...   ====== singlet energies (eV) ====== \r\n",
-      "T00 ERR ...   S =    1 Omega = +13.844365793552 eV  lamdba = +89.57 nm <FT> = +21.2221 <K_x> = +0.9871 <K_d> = -8.3648\r\n",
+      "T00 ERR ...   S =    1 Omega = +13.844365793551 eV  lamdba = +89.57 nm <FT> = +21.2221 <K_x> = +0.9871 <K_d> = -8.3648\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.5242 dy = +0.4325 dz = -0.3380 |d|^2 = +0.5761 f = +0.1954\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+0    : 98.8%\r\n",
       "T00 ERR ... \r\n",
@@ -14352,7 +14352,7 @@
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.2211 dy = +0.6235 dz = +0.4776 |d|^2 = +0.6657 f = +0.2268\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+0    : 97.1%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =    3 Omega = +13.962496962032 eV  lamdba = +88.81 nm <FT> = +21.3521 <K_x> = +1.1752 <K_d> = -8.5648\r\n",
+      "T00 ERR ...   S =    3 Omega = +13.962496962031 eV  lamdba = +88.81 nm <FT> = +21.3521 <K_x> = +1.1752 <K_d> = -8.5648\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.6219 dy = -0.2945 dz = +0.6416 |d|^2 = +0.8850 f = +0.3027\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+0    : 97.5%\r\n",
       "T00 ERR ... \r\n",
@@ -14361,63 +14361,63 @@
       "T00 ERR ...            HOMO-0   -> LUMO+1    : 75.2%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    5 Omega = +14.601670280806 eV  lamdba = +84.92 nm <FT> = +22.7896 <K_x> = +0.3120 <K_d> = -8.5000\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0473 dy = -0.1157 dz = -0.1954 |d|^2 = +0.0538 f = +0.0192\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0473 dy = +0.1157 dz = +0.1954 |d|^2 = +0.0538 f = +0.0192\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+1    : 58.5%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    6 Omega = +14.633252657788 eV  lamdba = +84.74 nm <FT> = +22.8438 <K_x> = +0.2777 <K_d> = -8.4882\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1132 dy = +0.0127 dz = -0.0868 |d|^2 = +0.0205 f = +0.0073\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1132 dy = -0.0127 dz = +0.0868 |d|^2 = +0.0205 f = +0.0073\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+2    : 56.2%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    7 Omega = +14.987794406127 eV  lamdba = +82.73 nm <FT> = +22.8521 <K_x> = +0.7062 <K_d> = -8.5705\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0528 dy = -0.0773 dz = -0.0688 |d|^2 = +0.0135 f = +0.0050\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0528 dy = +0.0773 dz = +0.0688 |d|^2 = +0.0135 f = +0.0050\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    8 Omega = +15.009516911839 eV  lamdba = +82.61 nm <FT> = +22.8976 <K_x> = +0.6730 <K_d> = -8.5611\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0278 dy = +0.0470 dz = -0.0334 |d|^2 = +0.0041 f = +0.0015\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+3    : 66.9%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    9 Omega = +16.000038454809 eV  lamdba = +77.50 nm <FT> = +23.1718 <K_x> = +2.1983 <K_d> = -9.3700\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.9151 dy = +0.8760 dz = -0.5650 |d|^2 = +1.9241 f = +0.7542\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.9151 dy = -0.8760 dz = +0.5650 |d|^2 = +1.9241 f = +0.7542\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+1    : 59.0%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   10 Omega = +16.031040524095 eV  lamdba = +77.35 nm <FT> = +23.2236 <K_x> = +2.2792 <K_d> = -9.4717\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.4309 dy = -1.0685 dz = -0.8476 |d|^2 = +2.0457 f = +0.8035\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.4309 dy = +1.0685 dz = +0.8476 |d|^2 = +2.0457 f = +0.8035\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:41 BSE calculation took 0.028452394 seconds.\r\n",
-      "T00 ERR ... 2023-8-25 5:24:41 GWBSE calculation finished \r\n",
+      "T00 ERR ... 2023-9-1 5:22:30 BSE calculation took 0.03388754 seconds.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:30 GWBSE calculation finished \r\n",
       "T00 ERR ... Next State is: s1\r\n",
-      "T00 ERR ... 2023-8-25 5:24:41 Evaluating polarregion 1\r\n",
-      "T00 ERR ... 2023-8-25 5:24:41 Evaluating interaction between polarregion 1 and qmregion 0\r\n",
+      "T00 ERR ... 2023-9-1 5:22:30 Evaluating polarregion 1\r\n",
+      "T00 ERR ... 2023-9-1 5:22:30 Evaluating interaction between polarregion 1 and qmregion 0\r\n",
       "T00 ERR ... Next State is: s1\r\n",
-      "T00 ERR ... 2023-8-25 5:24:41 Evaluating interaction between polarregion 1 and staticregion 2\r\n",
-      "T00 ERR ... 2023-8-25 5:24:41 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n",
-      "T00 ERR ... 2023-8-25 5:24:41 CG: #iterations: 5, estimated error: 3.94306387928e-05\r\n",
+      "T00 ERR ... 2023-9-1 5:22:30 Evaluating interaction between polarregion 1 and staticregion 2\r\n",
+      "T00 ERR ... 2023-9-1 5:22:30 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:31 CG: #iterations: 5, estimated error: 3.94306387928e-05\r\n",
       "T00 ERR ...   Total static energy [hrt]= 0.0009102654542\r\n",
       "T00 ERR ...   Total polar energy [hrt]= 0.0006914774473\r\n",
       "T00 ERR ...  Total energy [hrt]= 0.001601742901\r\n",
-      "T00 ERR ... 2023-8-25 5:24:41 Evaluating staticregion 2\r\n",
-      "T00 ERR ... 2023-8-25 5:24:41 Writing checkpoint to checkpoint_iter_3.hdf5\r\n",
+      "T00 ERR ... 2023-9-1 5:22:31 Evaluating staticregion 2\r\n",
+      "T00 ERR ... 2023-9-1 5:22:31 Writing checkpoint to checkpoint_iter_3.hdf5\r\n",
       "T00 ERR ...  Region:qmregion 0 is not converged deltaE=0.0003293138318 RMS Dmat=0.01422268073 MaxDmat=0.07846303153\r\n",
-      "T00 ERR ... 2023-8-25 5:24:41 Region:polarregion 1 is not converged deltaE=0.000159912238\r\n",
-      "T00 ERR ... 2023-8-25 5:24:41 --Total Energy all regions -39.72103533\r\n",
-      "T00 ERR ... 2023-8-25 5:24:41 --Inter Region SCF Iteration 4 of 50\r\n",
-      "T00 ERR ... 2023-8-25 5:24:41 Evaluating qmregion 0\r\n",
-      "T00 ERR ... 2023-8-25 5:24:41 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
-      "T00 ERR ... 2023-8-25 5:24:41 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
+      "T00 ERR ... 2023-9-1 5:22:31 Region:polarregion 1 is not converged deltaE=0.000159912238\r\n",
+      "T00 ERR ... 2023-9-1 5:22:31 --Total Energy all regions -39.72103533\r\n",
+      "T00 ERR ... 2023-9-1 5:22:31 --Inter Region SCF Iteration 4 of 50\r\n",
+      "T00 ERR ... 2023-9-1 5:22:31 Evaluating qmregion 0\r\n",
+      "T00 ERR ... 2023-9-1 5:22:31 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
+      "T00 ERR ... 2023-9-1 5:22:31 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
       "T00 ERR ... Running DFT calculation\r\n",
-      "T00 ERR ... 2023-8-25 5:24:41 Using 2 threads\r\n",
-      "T00 ERR ... 2023-8-25 5:24:41 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2023-9-1 5:22:31 Using 2 threads\r\n",
+      "T00 ERR ... 2023-9-1 5:22:31 Using native Eigen implementation, no BLAS overload \r\n",
       "T00 ERR ...  Molecule Coordinates [A] \r\n",
       "T00 ERR ...   C   +30.3000 +1.2704 +5.5205\r\n",
       "T00 ERR ...   H   +31.2392 +1.4802 +6.0301\r\n",
       "T00 ERR ...   H   +30.4910 +0.6554 +4.6433\r\n",
       "T00 ERR ...   H   +29.8500 +2.2100 +5.2100\r\n",
       "T00 ERR ...   H   +29.6200 +0.7500 +6.2000\r\n",
-      "T00 ERR ... 2023-8-25 5:24:41 Loaded DFT Basis Set 3-21G with 17 functions\r\n",
-      "T00 ERR ... 2023-8-25 5:24:41 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
-      "T00 ERR ... 2023-8-25 5:24:41 Total number of electrons: 10\r\n",
-      "T00 ERR ... 2023-8-25 5:24:41 Smallest value of AOOverlap matrix is 0.03364074275\r\n",
-      "T00 ERR ... 2023-8-25 5:24:41 Removed 0 basisfunction from inverse overlap matrix\r\n",
-      "T00 ERR ... 2023-8-25 5:24:41 Convergence Options:\r\n",
+      "T00 ERR ... 2023-9-1 5:22:31 Loaded DFT Basis Set 3-21G with 17 functions\r\n",
+      "T00 ERR ... 2023-9-1 5:22:31 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
+      "T00 ERR ... 2023-9-1 5:22:31 Total number of electrons: 10\r\n",
+      "T00 ERR ... 2023-9-1 5:22:31 Smallest value of AOOverlap matrix is 0.03364074275\r\n",
+      "T00 ERR ... 2023-9-1 5:22:31 Removed 0 basisfunction from inverse overlap matrix\r\n",
+      "T00 ERR ... 2023-9-1 5:22:31 Convergence Options:\r\n",
       "T00 ERR ... \t\t Delta E [Ha]: 1e-07\r\n",
       "T00 ERR ... \t\t DIIS max error: 1e-07\r\n",
       "T00 ERR ... \t\t DIIS histlength: 20\r\n",
@@ -14427,10 +14427,10 @@
       "T00 ERR ... \t\t Levelshift[Ha]: 0\r\n",
       "T00 ERR ... \t\t Levelshift end: 0.2\r\n",
       "T00 ERR ... \t\t Mixing Parameter alpha: 0.7\r\n",
-      "T00 ERR ... 2023-8-25 5:24:41 Setup invariant parts of Electron Repulsion integrals \r\n",
-      "T00 ERR ... 2023-8-25 5:24:41 Constructed independent particle hamiltonian \r\n",
-      "T00 ERR ... 2023-8-25 5:24:41 Nuclear Repulsion Energy is 13.4434088\r\n",
-      "T00 ERR ... 2023-8-25 5:24:41 1350 External sites\r\n",
+      "T00 ERR ... 2023-9-1 5:22:31 Setup invariant parts of Electron Repulsion integrals \r\n",
+      "T00 ERR ... 2023-9-1 5:22:31 Constructed independent particle hamiltonian \r\n",
+      "T00 ERR ... 2023-9-1 5:22:31 Nuclear Repulsion Energy is 13.4434088\r\n",
+      "T00 ERR ... 2023-9-1 5:22:31 1350 External sites\r\n",
       "T00 ERR ...  Name      Coordinates[a0]     charge[e]         dipole[e*a0]    \r\n",
       "T00 ERR ...   C   +63.8902 +7.9543 +11.0171   -0.3282   +0.0084 +0.0002 -0.0060\r\n",
       "T00 ERR ...   H   +62.3892 +6.5470 +10.9796   +0.0824   +0.0087 +0.0017 +0.0002\r\n",
@@ -14484,78 +14484,78 @@
       "T00 ERR ...   H   +63.3627 +17.1020 +18.3492   +0.0819   -0.0013 -0.0005 +0.0014\r\n",
       "T00 ERR ...               ... (1300 sites not displayed)\r\n",
       "\r\n",
-      "T00 ERR ... 2023-8-25 5:24:41 Filled DFT external multipole potential matrix\r\n",
-      "T00 ERR ... 2023-8-25 5:24:41 Nuclei-external site interaction energy 0.0204347161\r\n",
-      "T00 ERR ... 2023-8-25 5:24:41 Using hybrid functional with alpha=0.25\r\n",
-      "T00 ERR ... 2023-8-25 5:24:42 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
-      "T00 ERR ... 2023-8-25 5:24:42 Setup Initial Guess using: atom\r\n",
-      "T00 ERR ... 2023-8-25 5:24:42 Calculating atom density for Cadding at \r\n",
+      "T00 ERR ... 2023-9-1 5:22:31 Filled DFT external multipole potential matrix\r\n",
+      "T00 ERR ... 2023-9-1 5:22:31 Nuclei-external site interaction energy 0.0204347161\r\n",
+      "T00 ERR ... 2023-9-1 5:22:31 Using hybrid functional with alpha=0.25\r\n",
+      "T00 ERR ... 2023-9-1 5:22:31 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
+      "T00 ERR ... 2023-9-1 5:22:31 Setup Initial Guess using: atom\r\n",
+      "T00 ERR ... 2023-9-1 5:22:31 Calculating atom density for Cadding at \r\n",
       " position\r\n",
       "\r\n",
-      "T00 ERR ... 2023-8-25 5:24:43 Calculating atom density for Hadding at \r\n",
+      "T00 ERR ... 2023-9-1 5:22:32 Calculating atom density for Hadding at \r\n",
       " position\r\n",
       "\r\n",
-      "T00 ERR ... 2023-8-25 5:24:43 STARTING SCF cycle\r\n",
+      "T00 ERR ... 2023-9-1 5:22:32 STARTING SCF cycle\r\n",
       "T00 ERR ...  --------------------------------------------------------------------------\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:43 Iteration 1 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:43 Total Energy -40.1458598207\r\n",
-      "T00 ERR ... 2023-8-25 5:24:43 DIIs error 0.219656742681\r\n",
-      "T00 ERR ... 2023-8-25 5:24:43 Delta Etot 0\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:43 Iteration 2 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:43 Total Energy -40.18177831\r\n",
-      "T00 ERR ... 2023-8-25 5:24:43 DIIs error 0.128764129509\r\n",
-      "T00 ERR ... 2023-8-25 5:24:43 Delta Etot -0.0359184893321\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:43 Iteration 3 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:43 Total Energy -40.1982525566\r\n",
-      "T00 ERR ... 2023-8-25 5:24:43 DIIs error 0.0793380371981\r\n",
-      "T00 ERR ... 2023-8-25 5:24:43 Delta Etot -0.0164742465678\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:43 Iteration 4 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:43 Total Energy -40.2289133259\r\n",
-      "T00 ERR ... 2023-8-25 5:24:43 DIIs error 0.0296216588801\r\n",
-      "T00 ERR ... 2023-8-25 5:24:43 Delta Etot -0.0306607692472\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:43 Iteration 5 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:43 Total Energy -40.2288054327\r\n",
-      "T00 ERR ... 2023-8-25 5:24:43 DIIs error 0.0312016728405\r\n",
-      "T00 ERR ... 2023-8-25 5:24:43 Delta Etot 0.000107893193814\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:43 Iteration 6 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:43 Total Energy -40.2311567742\r\n",
-      "T00 ERR ... 2023-8-25 5:24:43 DIIs error 0.000318998771107\r\n",
-      "T00 ERR ... 2023-8-25 5:24:43 Delta Etot -0.00235134156109\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:43 Iteration 7 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:44 Total Energy -40.2311570292\r\n",
-      "T00 ERR ... 2023-8-25 5:24:44 DIIs error 2.05176369376e-05\r\n",
-      "T00 ERR ... 2023-8-25 5:24:44 Delta Etot -2.54942136735e-07\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:44 Iteration 8 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:44 Total Energy -40.2311570294\r\n",
-      "T00 ERR ... 2023-8-25 5:24:44 DIIs error 1.08288602045e-05\r\n",
-      "T00 ERR ... 2023-8-25 5:24:44 Delta Etot -2.45684361744e-10\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:44 Iteration 9 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:44 Total Energy -40.2311570298\r\n",
-      "T00 ERR ... 2023-8-25 5:24:44 DIIs error 3.38123568481e-06\r\n",
-      "T00 ERR ... 2023-8-25 5:24:44 Delta Etot -3.93576726765e-10\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:44 Iteration 10 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:44 Total Energy -40.2311570298\r\n",
-      "T00 ERR ... 2023-8-25 5:24:44 DIIs error 9.01558761247e-07\r\n",
-      "T00 ERR ... 2023-8-25 5:24:44 Delta Etot -4.23483470513e-11\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:44 Iteration 11 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:44 Total Energy -40.2311570298\r\n",
-      "T00 ERR ... 2023-8-25 5:24:44 DIIs error 1.37147852244e-09\r\n",
-      "T00 ERR ... 2023-8-25 5:24:44 Delta Etot -2.94164692605e-12\r\n",
-      "T00 ERR ... 2023-8-25 5:24:44 Total Energy has converged to -2.94164693e-12[Ha] after 11 iterations. DIIS error is converged up to 1.37147852e-09\r\n",
-      "T00 ERR ... 2023-8-25 5:24:44 Final Single Point Energy -40.2311570298 Ha\r\n",
-      "T00 ERR ... 2023-8-25 5:24:44 Final Local Exc contribution -5.1842972773 Ha\r\n",
-      "T00 ERR ... 2023-8-25 5:24:44 Final Non Local Ex contribution -1.63926650414 Ha\r\n",
+      "T00 ERR ... 2023-9-1 5:22:32 Iteration 1 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:32 Total Energy -40.1458598207\r\n",
+      "T00 ERR ... 2023-9-1 5:22:32 DIIs error 0.219656742681\r\n",
+      "T00 ERR ... 2023-9-1 5:22:32 Delta Etot 0\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:32 Iteration 2 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:32 Total Energy -40.18177831\r\n",
+      "T00 ERR ... 2023-9-1 5:22:32 DIIs error 0.128764129509\r\n",
+      "T00 ERR ... 2023-9-1 5:22:32 Delta Etot -0.035918489332\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:32 Iteration 3 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:32 Total Energy -40.1982525566\r\n",
+      "T00 ERR ... 2023-9-1 5:22:32 DIIs error 0.0793380371981\r\n",
+      "T00 ERR ... 2023-9-1 5:22:32 Delta Etot -0.0164742465678\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:32 Iteration 4 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:32 Total Energy -40.2289133259\r\n",
+      "T00 ERR ... 2023-9-1 5:22:32 DIIs error 0.0296216588801\r\n",
+      "T00 ERR ... 2023-9-1 5:22:32 Delta Etot -0.0306607692472\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:32 Iteration 5 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:33 Total Energy -40.2288054327\r\n",
+      "T00 ERR ... 2023-9-1 5:22:33 DIIs error 0.0312016728405\r\n",
+      "T00 ERR ... 2023-9-1 5:22:33 Delta Etot 0.000107893193857\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:33 Iteration 6 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:33 Total Energy -40.2311567742\r\n",
+      "T00 ERR ... 2023-9-1 5:22:33 DIIs error 0.00031899877114\r\n",
+      "T00 ERR ... 2023-9-1 5:22:33 Delta Etot -0.00235134156112\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:33 Iteration 7 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:33 Total Energy -40.2311570292\r\n",
+      "T00 ERR ... 2023-9-1 5:22:33 DIIs error 2.05176369434e-05\r\n",
+      "T00 ERR ... 2023-9-1 5:22:33 Delta Etot -2.54942165157e-07\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:33 Iteration 8 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:33 Total Energy -40.2311570294\r\n",
+      "T00 ERR ... 2023-9-1 5:22:33 DIIs error 1.08288602138e-05\r\n",
+      "T00 ERR ... 2023-9-1 5:22:33 Delta Etot -2.45726994308e-10\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:33 Iteration 9 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:33 Total Energy -40.2311570298\r\n",
+      "T00 ERR ... 2023-9-1 5:22:33 DIIs error 3.38123567332e-06\r\n",
+      "T00 ERR ... 2023-9-1 5:22:33 Delta Etot -3.93605148474e-10\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:33 Iteration 10 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:33 Total Energy -40.2311570298\r\n",
+      "T00 ERR ... 2023-9-1 5:22:33 DIIs error 9.01558781971e-07\r\n",
+      "T00 ERR ... 2023-9-1 5:22:33 Delta Etot -4.22843982051e-11\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:33 Iteration 11 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:33 Total Energy -40.2311570298\r\n",
+      "T00 ERR ... 2023-9-1 5:22:33 DIIs error 1.37147651491e-09\r\n",
+      "T00 ERR ... 2023-9-1 5:22:33 Delta Etot -2.9487523534e-12\r\n",
+      "T00 ERR ... 2023-9-1 5:22:33 Total Energy has converged to -2.94875235e-12[Ha] after 11 iterations. DIIS error is converged up to 1.37147651e-09\r\n",
+      "T00 ERR ... 2023-9-1 5:22:33 Final Single Point Energy -40.2311570298 Ha\r\n",
+      "T00 ERR ... 2023-9-1 5:22:33 Final Local Exc contribution -5.1842972773 Ha\r\n",
+      "T00 ERR ... 2023-9-1 5:22:33 Final Non Local Ex contribution -1.63926650414 Ha\r\n",
       "T00 ERR ...   Orbital energies: \r\n",
       "T00 ERR ...   index occupation energy(Hartree) \r\n",
       "T00 ERR ...      0      2   -10.1479683078\r\n",
@@ -14575,17 +14575,17 @@
       "T00 ERR ...     14      0   +1.0902661920\r\n",
       "T00 ERR ...     15      0   +1.0920981492\r\n",
       "T00 ERR ...     16      0   +1.7120862101\r\n",
-      "T00 ERR ... 2023-8-25 5:24:44 Electric Dipole is[e*bohr]:\r\n",
+      "T00 ERR ... 2023-9-1 5:22:33 Electric Dipole is[e*bohr]:\r\n",
       "\t\t dx=0.0171961071928\r\n",
       "\t\t dy=0.0348517866199\r\n",
-      "\t\t dz=-0.0139232613618\r\n",
+      "\t\t dz=-0.0139232613617\r\n",
       "T00 ERR ... Writing result to temp.orb\r\n",
-      "T00 ERR ... 2023-8-25 5:24:44 DFT calculation took 2.765879889 seconds.\r\n",
-      "T00 ERR ... 2023-8-25 5:24:44 RPA level range [0:16]\r\n",
-      "T00 ERR ... 2023-8-25 5:24:44 GW  level range [0:16]\r\n",
-      "T00 ERR ... 2023-8-25 5:24:44 BSE level range occ[0:4]  virt[5:16]\r\n",
+      "T00 ERR ... 2023-9-1 5:22:33 DFT calculation took 2.644983598 seconds.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:33 RPA level range [0:16]\r\n",
+      "T00 ERR ... 2023-9-1 5:22:33 GW  level range [0:16]\r\n",
+      "T00 ERR ... 2023-9-1 5:22:33 BSE level range occ[0:4]  virt[5:16]\r\n",
       "T00 ERR ...  BSE type: full\r\n",
-      "T00 ERR ... 2023-8-25 5:24:44 BSE Hamiltonian has size 120x120\r\n",
+      "T00 ERR ... 2023-9-1 5:22:33 BSE Hamiltonian has size 120x120\r\n",
       "T00 ERR ...  BSE without Hqp offdiagonal elements\r\n",
       "T00 ERR ...  Running GW as: G0W0\r\n",
       "T00 ERR ...  qp_sc_limit [Hartree]: 1e-05\r\n",
@@ -14600,26 +14600,26 @@
       "T00 ERR ...  QP solver: grid\r\n",
       "T00 ERR ...  QP grid steps: 1001\r\n",
       "T00 ERR ...  QP grid spacing: 0.001\r\n",
-      "T00 ERR ... 2023-8-25 5:24:44 Using 2 threads\r\n",
-      "T00 ERR ... 2023-8-25 5:24:44 Using native Eigen implementation, no BLAS overload \r\n",
-      "T00 ERR ... 2023-8-25 5:24:44 Molecule Coordinates [A] \r\n",
+      "T00 ERR ... 2023-9-1 5:22:33 Using 2 threads\r\n",
+      "T00 ERR ... 2023-9-1 5:22:33 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2023-9-1 5:22:33 Molecule Coordinates [A] \r\n",
       "T00 ERR ...     0    C   30.3000 1.2704 5.5205\r\n",
       "T00 ERR ...     1    H   31.2392 1.4802 6.0301\r\n",
       "T00 ERR ...     2    H   30.4910 0.6554 4.6433\r\n",
       "T00 ERR ...     3    H   29.8500 2.2100 5.2100\r\n",
       "T00 ERR ...     4    H   29.6200 0.7500 6.2000\r\n",
-      "T00 ERR ... 2023-8-25 5:24:44 DFT data was created by xtp\r\n",
-      "T00 ERR ... 2023-8-25 5:24:44 Loaded DFT Basis Set 3-21G\r\n",
-      "T00 ERR ... 2023-8-25 5:24:44 Filled DFT Basis of size 17\r\n",
-      "T00 ERR ... 2023-8-25 5:24:44 Loaded Auxbasis Set aux-def2-svp\r\n",
-      "T00 ERR ... 2023-8-25 5:24:44 Filled Auxbasis of size 104\r\n",
-      "T00 ERR ... 2023-8-25 5:24:44 Calculating Mmn_beta (3-center-repulsion x orbitals)  \r\n",
-      "T00 ERR ... 2023-8-25 5:24:44 Calculated Mmn_beta (3-center-repulsion x orbitals)  \r\n",
-      "T00 ERR ... 2023-8-25 5:24:44 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH\r\n",
-      "T00 ERR ... 2023-8-25 5:24:44 Set hybrid exchange factor: 0.25\r\n",
-      "T00 ERR ... 2023-8-25 5:24:44 Calculated exchange-correlation expectation values \r\n",
-      "T00 ERR ... 2023-8-25 5:24:44 Calculated Hartree exchange contribution\r\n",
-      "T00 ERR ... 2023-8-25 5:24:44 Scissor shifting DFT energies by: 0 Hrt\r\n",
+      "T00 ERR ... 2023-9-1 5:22:33 DFT data was created by xtp\r\n",
+      "T00 ERR ... 2023-9-1 5:22:33 Loaded DFT Basis Set 3-21G\r\n",
+      "T00 ERR ... 2023-9-1 5:22:33 Filled DFT Basis of size 17\r\n",
+      "T00 ERR ... 2023-9-1 5:22:33 Loaded Auxbasis Set aux-def2-svp\r\n",
+      "T00 ERR ... 2023-9-1 5:22:33 Filled Auxbasis of size 104\r\n",
+      "T00 ERR ... 2023-9-1 5:22:33 Calculating Mmn_beta (3-center-repulsion x orbitals)  \r\n",
+      "T00 ERR ... 2023-9-1 5:22:33 Calculated Mmn_beta (3-center-repulsion x orbitals)  \r\n",
+      "T00 ERR ... 2023-9-1 5:22:33 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH\r\n",
+      "T00 ERR ... 2023-9-1 5:22:33 Set hybrid exchange factor: 0.25\r\n",
+      "T00 ERR ... 2023-9-1 5:22:33 Calculated exchange-correlation expectation values \r\n",
+      "T00 ERR ... 2023-9-1 5:22:33 Calculated Hartree exchange contribution\r\n",
+      "T00 ERR ... 2023-9-1 5:22:33 Scissor shifting DFT energies by: 0 Hrt\r\n",
       "T00 ERR ...   ====== Perturbative quasiparticle energies (Hartree) ====== \r\n",
       "T00 ERR ...    DeltaHLGap = +0.215499 Hartree\r\n",
       "T00 ERR ...   Level =    0 DFT = -10.1480 VXC = -1.7031 S-X = -2.6689 S-C = +0.5631 GWA = -10.5506\r\n",
@@ -14639,8 +14639,8 @@
       "T00 ERR ...   Level =   14 DFT = +1.0903 VXC = -0.3954 S-X = -0.1271 S-C = -0.1730 GWA = +1.1856\r\n",
       "T00 ERR ...   Level =   15 DFT = +1.0921 VXC = -0.3947 S-X = -0.1268 S-C = -0.1727 GWA = +1.1872\r\n",
       "T00 ERR ...   Level =   16 DFT = +1.7121 VXC = -0.3559 S-X = -0.1045 S-C = -0.0297 GWA = +1.9338\r\n",
-      "T00 ERR ... 2023-8-25 5:24:44 Calculated offdiagonal part of Sigma  \r\n",
-      "T00 ERR ... 2023-8-25 5:24:44 Full quasiparticle Hamiltonian  \r\n",
+      "T00 ERR ... 2023-9-1 5:22:33 Calculated offdiagonal part of Sigma  \r\n",
+      "T00 ERR ... 2023-9-1 5:22:33 Full quasiparticle Hamiltonian  \r\n",
       "T00 ERR ...   ====== Diagonalized quasiparticle energies (Hartree) ====== \r\n",
       "T00 ERR ...   Level =    0 PQP = -10.550618 DQP = -10.550803 \r\n",
       "T00 ERR ...   Level =    1 PQP = -0.824131 DQP = -0.824570 \r\n",
@@ -14659,27 +14659,27 @@
       "T00 ERR ...   Level =   14 PQP = +1.185570 DQP = +1.191547 \r\n",
       "T00 ERR ...   Level =   15 PQP = +1.187236 DQP = +1.289789 \r\n",
       "T00 ERR ...   Level =   16 PQP = +1.933779 DQP = +1.947610 \r\n",
-      "T00 ERR ... 2023-8-25 5:24:44 Diagonalized QP Hamiltonian  \r\n",
-      "T00 ERR ... 2023-8-25 5:24:44 GW calculation took 0.199590963 seconds.\r\n",
-      "T00 ERR ... 2023-8-25 5:24:44 Setup Full triplet hamiltonian \r\n",
-      "T00 ERR ... 2023-8-25 5:24:44 Davidson Solver using 2 threads.\r\n",
-      "T00 ERR ... 2023-8-25 5:24:44 Tolerance : 0.0001\r\n",
-      "T00 ERR ... 2023-8-25 5:24:44 DPR Correction\r\n",
-      "T00 ERR ... 2023-8-25 5:24:44 Matrix size : 120x120\r\n",
-      "T00 ERR ... 2023-8-25 5:24:44 iter\tSearch Space\tNorm\r\n",
-      "T00 ERR ... 2023-8-25 5:24:44    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:24:44    1           35 \t 1.42e-02 \t  0.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:24:44    2           50 \t 8.66e-04 \t 10.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:24:44    3           62 \t 2.83e-05 \t 100.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:24:44 Davidson converged after 3 iterations.\r\n",
-      "T00 ERR ... 2023-8-25 5:24:44-----------------------------------\r\n",
-      "T00 ERR ... 2023-8-25 5:24:44- Davidson ran for 0.011941023secs.\r\n",
-      "T00 ERR ... 2023-8-25 5:24:44-----------------------------------\r\n",
-      "T00 ERR ... 2023-8-25 5:24:44 Solved BSE for triplets \r\n",
+      "T00 ERR ... 2023-9-1 5:22:33 Diagonalized QP Hamiltonian  \r\n",
+      "T00 ERR ... 2023-9-1 5:22:33 GW calculation took 0.190232223 seconds.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:33 Setup Full triplet hamiltonian \r\n",
+      "T00 ERR ... 2023-9-1 5:22:33 Davidson Solver using 2 threads.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:33 Tolerance : 0.0001\r\n",
+      "T00 ERR ... 2023-9-1 5:22:33 DPR Correction\r\n",
+      "T00 ERR ... 2023-9-1 5:22:33 Matrix size : 120x120\r\n",
+      "T00 ERR ... 2023-9-1 5:22:33 iter\tSearch Space\tNorm\r\n",
+      "T00 ERR ... 2023-9-1 5:22:33    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:22:34    1           35 \t 1.42e-02 \t  0.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:22:34    2           50 \t 8.66e-04 \t 10.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:22:34    3           62 \t 2.83e-05 \t 100.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:22:34 Davidson converged after 3 iterations.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:34-----------------------------------\r\n",
+      "T00 ERR ... 2023-9-1 5:22:34- Davidson ran for 0.011688714secs.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:34-----------------------------------\r\n",
+      "T00 ERR ... 2023-9-1 5:22:34 Solved BSE for triplets \r\n",
       "T00 ERR ...   ====== triplet energies (eV) ====== \r\n",
-      "T00 ERR ...   T =    1 Omega = +11.596180714270 eV  lamdba = +106.93 nm <FT> = +22.8066 <K_d> = -11.2105\r\n",
+      "T00 ERR ...   T =    1 Omega = +11.596180714271 eV  lamdba = +106.93 nm <FT> = +22.8066 <K_d> = -11.2105\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =    2 Omega = +11.766968309093 eV  lamdba = +105.38 nm <FT> = +22.9498 <K_d> = -11.1829\r\n",
+      "T00 ERR ...   T =    2 Omega = +11.766968309094 eV  lamdba = +105.38 nm <FT> = +22.9498 <K_d> = -11.1829\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =    3 Omega = +11.821827371795 eV  lamdba = +104.89 nm <FT> = +22.4523 <K_d> = -10.6305\r\n",
       "T00 ERR ...    \r\n",
@@ -14699,35 +14699,35 @@
       "T00 ERR ...   T =   10 Omega = +14.370760772511 eV  lamdba = +86.29 nm <FT> = +22.8625 <K_d> = -8.4918\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+2    : 59.8%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ... 2023-8-25 5:24:44 Setup Full singlet hamiltonian \r\n",
-      "T00 ERR ... 2023-8-25 5:24:44 Davidson Solver using 2 threads.\r\n",
-      "T00 ERR ... 2023-8-25 5:24:44 Tolerance : 0.0001\r\n",
-      "T00 ERR ... 2023-8-25 5:24:44 DPR Correction\r\n",
-      "T00 ERR ... 2023-8-25 5:24:44 Matrix size : 120x120\r\n",
-      "T00 ERR ... 2023-8-25 5:24:44 iter\tSearch Space\tNorm\r\n",
-      "T00 ERR ... 2023-8-25 5:24:44    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:24:44    1           35 \t 1.29e-02 \t  0.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:24:44    2           50 \t 9.32e-04 \t 40.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:24:44    3           61 \t 3.36e-05 \t 100.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:24:44 Davidson converged after 3 iterations.\r\n",
-      "T00 ERR ... 2023-8-25 5:24:44-----------------------------------\r\n",
-      "T00 ERR ... 2023-8-25 5:24:44- Davidson ran for 0.016746973secs.\r\n",
-      "T00 ERR ... 2023-8-25 5:24:44-----------------------------------\r\n",
-      "T00 ERR ... 2023-8-25 5:24:44 Solved BSE for singlets \r\n",
+      "T00 ERR ... 2023-9-1 5:22:34 Setup Full singlet hamiltonian \r\n",
+      "T00 ERR ... 2023-9-1 5:22:34 Davidson Solver using 2 threads.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:34 Tolerance : 0.0001\r\n",
+      "T00 ERR ... 2023-9-1 5:22:34 DPR Correction\r\n",
+      "T00 ERR ... 2023-9-1 5:22:34 Matrix size : 120x120\r\n",
+      "T00 ERR ... 2023-9-1 5:22:34 iter\tSearch Space\tNorm\r\n",
+      "T00 ERR ... 2023-9-1 5:22:34    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:22:34    1           35 \t 1.29e-02 \t  0.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:22:34    2           50 \t 9.32e-04 \t 40.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:22:34    3           61 \t 3.36e-05 \t 100.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:22:34 Davidson converged after 3 iterations.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:34-----------------------------------\r\n",
+      "T00 ERR ... 2023-9-1 5:22:34- Davidson ran for 0.012743315secs.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:34-----------------------------------\r\n",
+      "T00 ERR ... 2023-9-1 5:22:34 Solved BSE for singlets \r\n",
       "T00 ERR ...   ====== singlet energies (eV) ====== \r\n",
       "T00 ERR ...   S =    1 Omega = +13.841018751955 eV  lamdba = +89.59 nm <FT> = +21.2211 <K_x> = +0.9816 <K_d> = -8.3617\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.5271 dy = +0.4204 dz = -0.3380 |d|^2 = +0.5689 f = +0.1929\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+0    : 98.7%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    2 Omega = +13.902573923801 eV  lamdba = +89.19 nm <FT> = +21.2948 <K_x> = +1.0336 <K_d> = -8.4258\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.2054 dy = -0.6244 dz = -0.4756 |d|^2 = +0.6583 f = +0.2242\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.2054 dy = +0.6244 dz = +0.4756 |d|^2 = +0.6583 f = +0.2242\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+0    : 97.0%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    3 Omega = +13.964478239546 eV  lamdba = +88.80 nm <FT> = +21.3551 <K_x> = +1.1809 <K_d> = -8.5715\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.6221 dy = -0.3073 dz = +0.6422 |d|^2 = +0.8938 f = +0.3058\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.6221 dy = +0.3073 dz = -0.6422 |d|^2 = +0.8938 f = +0.3058\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+0    : 97.5%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =    4 Omega = +14.553151723760 eV  lamdba = +85.20 nm <FT> = +22.7212 <K_x> = +0.3347 <K_d> = -8.5027\r\n",
+      "T00 ERR ...   S =    4 Omega = +14.553151723761 eV  lamdba = +85.20 nm <FT> = +22.7212 <K_x> = +0.3347 <K_d> = -8.5027\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1671 dy = -0.0651 dz = +0.0373 |d|^2 = +0.0336 f = +0.0120\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+1    : 76.2%\r\n",
       "T00 ERR ... \r\n",
@@ -14740,55 +14740,55 @@
       "T00 ERR ...            HOMO-0   -> LUMO+2    : 56.0%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    7 Omega = +14.989501459370 eV  lamdba = +82.72 nm <FT> = +22.8533 <K_x> = +0.7066 <K_d> = -8.5704\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0544 dy = +0.0836 dz = +0.0645 |d|^2 = +0.0141 f = +0.0052\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0544 dy = -0.0836 dz = -0.0645 |d|^2 = +0.0141 f = +0.0052\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    8 Omega = +15.012626209267 eV  lamdba = +82.60 nm <FT> = +22.9031 <K_x> = +0.6695 <K_d> = -8.5599\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0235 dy = +0.0453 dz = -0.0331 |d|^2 = +0.0037 f = +0.0014\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0235 dy = -0.0453 dz = +0.0331 |d|^2 = +0.0037 f = +0.0014\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+3    : 69.1%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    9 Omega = +15.999483394098 eV  lamdba = +77.50 nm <FT> = +23.1699 <K_x> = +2.1930 <K_d> = -9.3634\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.9040 dy = +0.8756 dz = -0.5764 |d|^2 = +1.9162 f = +0.7511\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.9040 dy = -0.8756 dz = +0.5764 |d|^2 = +1.9162 f = +0.7511\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+1    : 59.7%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   10 Omega = +16.031470675674 eV  lamdba = +77.35 nm <FT> = +23.2242 <K_x> = +2.2784 <K_d> = -9.4711\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.4228 dy = -1.0702 dz = -0.8490 |d|^2 = +2.0448 f = +0.8031\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.4228 dy = +1.0702 dz = +0.8490 |d|^2 = +2.0448 f = +0.8031\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:44 BSE calculation took 0.032249633 seconds.\r\n",
-      "T00 ERR ... 2023-8-25 5:24:44 GWBSE calculation finished \r\n",
+      "T00 ERR ... 2023-9-1 5:22:34 BSE calculation took 0.028001233 seconds.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:34 GWBSE calculation finished \r\n",
       "T00 ERR ... Next State is: s1\r\n",
-      "T00 ERR ... 2023-8-25 5:24:44 Evaluating polarregion 1\r\n",
-      "T00 ERR ... 2023-8-25 5:24:44 Evaluating interaction between polarregion 1 and qmregion 0\r\n",
+      "T00 ERR ... 2023-9-1 5:22:34 Evaluating polarregion 1\r\n",
+      "T00 ERR ... 2023-9-1 5:22:34 Evaluating interaction between polarregion 1 and qmregion 0\r\n",
       "T00 ERR ... Next State is: s1\r\n",
-      "T00 ERR ... 2023-8-25 5:24:45 Evaluating interaction between polarregion 1 and staticregion 2\r\n",
-      "T00 ERR ... 2023-8-25 5:24:45 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n",
-      "T00 ERR ... 2023-8-25 5:24:45 CG: #iterations: 5, estimated error: 1.82320981153e-05\r\n",
+      "T00 ERR ... 2023-9-1 5:22:34 Evaluating interaction between polarregion 1 and staticregion 2\r\n",
+      "T00 ERR ... 2023-9-1 5:22:34 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:34 CG: #iterations: 5, estimated error: 1.82320981152e-05\r\n",
       "T00 ERR ...   Total static energy [hrt]= 0.0009102654542\r\n",
       "T00 ERR ...   Total polar energy [hrt]= 0.0007586913405\r\n",
       "T00 ERR ...  Total energy [hrt]= 0.001668956795\r\n",
-      "T00 ERR ... 2023-8-25 5:24:45 Evaluating staticregion 2\r\n",
-      "T00 ERR ... 2023-8-25 5:24:45 Writing checkpoint to checkpoint_iter_4.hdf5\r\n",
+      "T00 ERR ... 2023-9-1 5:22:34 Evaluating staticregion 2\r\n",
+      "T00 ERR ... 2023-9-1 5:22:34 Writing checkpoint to checkpoint_iter_4.hdf5\r\n",
       "T00 ERR ...  Region:qmregion 0 is not converged deltaE=0.0001281011347 RMS Dmat=0.006202998419 MaxDmat=0.03552164256\r\n",
-      "T00 ERR ... 2023-8-25 5:24:45 Region:polarregion 1 is not converged deltaE=6.721389319e-05\r\n",
-      "T00 ERR ... 2023-8-25 5:24:45 --Total Energy all regions -39.72084001\r\n",
-      "T00 ERR ... 2023-8-25 5:24:45 --Inter Region SCF Iteration 5 of 50\r\n",
-      "T00 ERR ... 2023-8-25 5:24:45 Evaluating qmregion 0\r\n",
-      "T00 ERR ... 2023-8-25 5:24:45 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
-      "T00 ERR ... 2023-8-25 5:24:45 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
+      "T00 ERR ... 2023-9-1 5:22:34 Region:polarregion 1 is not converged deltaE=6.721389319e-05\r\n",
+      "T00 ERR ... 2023-9-1 5:22:34 --Total Energy all regions -39.72084001\r\n",
+      "T00 ERR ... 2023-9-1 5:22:34 --Inter Region SCF Iteration 5 of 50\r\n",
+      "T00 ERR ... 2023-9-1 5:22:34 Evaluating qmregion 0\r\n",
+      "T00 ERR ... 2023-9-1 5:22:34 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
+      "T00 ERR ... 2023-9-1 5:22:34 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
       "T00 ERR ... Running DFT calculation\r\n",
-      "T00 ERR ... 2023-8-25 5:24:45 Using 2 threads\r\n",
-      "T00 ERR ... 2023-8-25 5:24:45 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2023-9-1 5:22:34 Using 2 threads\r\n",
+      "T00 ERR ... 2023-9-1 5:22:34 Using native Eigen implementation, no BLAS overload \r\n",
       "T00 ERR ...  Molecule Coordinates [A] \r\n",
       "T00 ERR ...   C   +30.3000 +1.2704 +5.5205\r\n",
       "T00 ERR ...   H   +31.2392 +1.4802 +6.0301\r\n",
       "T00 ERR ...   H   +30.4910 +0.6554 +4.6433\r\n",
       "T00 ERR ...   H   +29.8500 +2.2100 +5.2100\r\n",
       "T00 ERR ...   H   +29.6200 +0.7500 +6.2000\r\n",
-      "T00 ERR ... 2023-8-25 5:24:45 Loaded DFT Basis Set 3-21G with 17 functions\r\n",
-      "T00 ERR ... 2023-8-25 5:24:45 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
-      "T00 ERR ... 2023-8-25 5:24:45 Total number of electrons: 10\r\n",
-      "T00 ERR ... 2023-8-25 5:24:45 Smallest value of AOOverlap matrix is 0.03364074275\r\n",
-      "T00 ERR ... 2023-8-25 5:24:45 Removed 0 basisfunction from inverse overlap matrix\r\n",
-      "T00 ERR ... 2023-8-25 5:24:45 Convergence Options:\r\n",
+      "T00 ERR ... 2023-9-1 5:22:34 Loaded DFT Basis Set 3-21G with 17 functions\r\n",
+      "T00 ERR ... 2023-9-1 5:22:34 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
+      "T00 ERR ... 2023-9-1 5:22:34 Total number of electrons: 10\r\n",
+      "T00 ERR ... 2023-9-1 5:22:34 Smallest value of AOOverlap matrix is 0.03364074275\r\n",
+      "T00 ERR ... 2023-9-1 5:22:34 Removed 0 basisfunction from inverse overlap matrix\r\n",
+      "T00 ERR ... 2023-9-1 5:22:34 Convergence Options:\r\n",
       "T00 ERR ... \t\t Delta E [Ha]: 1e-07\r\n",
       "T00 ERR ... \t\t DIIS max error: 1e-07\r\n",
       "T00 ERR ... \t\t DIIS histlength: 20\r\n",
@@ -14798,10 +14798,10 @@
       "T00 ERR ... \t\t Levelshift[Ha]: 0\r\n",
       "T00 ERR ... \t\t Levelshift end: 0.2\r\n",
       "T00 ERR ... \t\t Mixing Parameter alpha: 0.7\r\n",
-      "T00 ERR ... 2023-8-25 5:24:45 Setup invariant parts of Electron Repulsion integrals \r\n",
-      "T00 ERR ... 2023-8-25 5:24:45 Constructed independent particle hamiltonian \r\n",
-      "T00 ERR ... 2023-8-25 5:24:45 Nuclear Repulsion Energy is 13.4434088\r\n",
-      "T00 ERR ... 2023-8-25 5:24:45 1350 External sites\r\n",
+      "T00 ERR ... 2023-9-1 5:22:34 Setup invariant parts of Electron Repulsion integrals \r\n",
+      "T00 ERR ... 2023-9-1 5:22:34 Constructed independent particle hamiltonian \r\n",
+      "T00 ERR ... 2023-9-1 5:22:34 Nuclear Repulsion Energy is 13.4434088\r\n",
+      "T00 ERR ... 2023-9-1 5:22:34 1350 External sites\r\n",
       "T00 ERR ...  Name      Coordinates[a0]     charge[e]         dipole[e*a0]    \r\n",
       "T00 ERR ...   C   +63.8902 +7.9543 +11.0171   -0.3282   +0.0087 +0.0007 -0.0060\r\n",
       "T00 ERR ...   H   +62.3892 +6.5470 +10.9796   +0.0824   +0.0091 +0.0023 +0.0000\r\n",
@@ -14855,78 +14855,78 @@
       "T00 ERR ...   H   +63.3627 +17.1020 +18.3492   +0.0819   -0.0014 -0.0005 +0.0014\r\n",
       "T00 ERR ...               ... (1300 sites not displayed)\r\n",
       "\r\n",
-      "T00 ERR ... 2023-8-25 5:24:45 Filled DFT external multipole potential matrix\r\n",
-      "T00 ERR ... 2023-8-25 5:24:45 Nuclei-external site interaction energy 0.0204347161\r\n",
-      "T00 ERR ... 2023-8-25 5:24:45 Using hybrid functional with alpha=0.25\r\n",
-      "T00 ERR ... 2023-8-25 5:24:45 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
-      "T00 ERR ... 2023-8-25 5:24:45 Setup Initial Guess using: atom\r\n",
-      "T00 ERR ... 2023-8-25 5:24:45 Calculating atom density for Cadding at \r\n",
+      "T00 ERR ... 2023-9-1 5:22:34 Filled DFT external multipole potential matrix\r\n",
+      "T00 ERR ... 2023-9-1 5:22:34 Nuclei-external site interaction energy 0.0204347161\r\n",
+      "T00 ERR ... 2023-9-1 5:22:34 Using hybrid functional with alpha=0.25\r\n",
+      "T00 ERR ... 2023-9-1 5:22:34 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
+      "T00 ERR ... 2023-9-1 5:22:34 Setup Initial Guess using: atom\r\n",
+      "T00 ERR ... 2023-9-1 5:22:34 Calculating atom density for Cadding at \r\n",
       " position\r\n",
       "\r\n",
-      "T00 ERR ... 2023-8-25 5:24:46 Calculating atom density for Hadding at \r\n",
+      "T00 ERR ... 2023-9-1 5:22:35 Calculating atom density for Hadding at \r\n",
       " position\r\n",
       "\r\n",
-      "T00 ERR ... 2023-8-25 5:24:46 STARTING SCF cycle\r\n",
+      "T00 ERR ... 2023-9-1 5:22:36 STARTING SCF cycle\r\n",
       "T00 ERR ...  --------------------------------------------------------------------------\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:46 Iteration 1 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:47 Total Energy -40.1457508062\r\n",
-      "T00 ERR ... 2023-8-25 5:24:47 DIIs error 0.219656634866\r\n",
-      "T00 ERR ... 2023-8-25 5:24:47 Delta Etot 0\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:47 Iteration 2 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:47 Total Energy -40.1816692356\r\n",
-      "T00 ERR ... 2023-8-25 5:24:47 DIIs error 0.128764122054\r\n",
-      "T00 ERR ... 2023-8-25 5:24:47 Delta Etot -0.0359184293979\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:47 Iteration 3 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:47 Total Energy -40.1981434648\r\n",
-      "T00 ERR ... 2023-8-25 5:24:47 DIIs error 0.0793380500478\r\n",
-      "T00 ERR ... 2023-8-25 5:24:47 Delta Etot -0.016474229221\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:47 Iteration 4 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:47 Total Energy -40.2288041953\r\n",
-      "T00 ERR ... 2023-8-25 5:24:47 DIIs error 0.0296202360613\r\n",
-      "T00 ERR ... 2023-8-25 5:24:47 Delta Etot -0.0306607304652\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:47 Iteration 5 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:47 Total Energy -40.2286963076\r\n",
-      "T00 ERR ... 2023-8-25 5:24:47 DIIs error 0.0312002643586\r\n",
-      "T00 ERR ... 2023-8-25 5:24:47 Delta Etot 0.000107887676023\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:47 Iteration 6 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:47 Total Energy -40.2310476427\r\n",
-      "T00 ERR ... 2023-8-25 5:24:47 DIIs error 0.000318973655883\r\n",
-      "T00 ERR ... 2023-8-25 5:24:47 Delta Etot -0.00235133507852\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:47 Iteration 7 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:47 Total Energy -40.2310478976\r\n",
-      "T00 ERR ... 2023-8-25 5:24:47 DIIs error 2.04716167435e-05\r\n",
-      "T00 ERR ... 2023-8-25 5:24:47 Delta Etot -2.54919747533e-07\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:47 Iteration 8 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:47 Total Energy -40.2310478978\r\n",
-      "T00 ERR ... 2023-8-25 5:24:47 DIIs error 1.08244856223e-05\r\n",
-      "T00 ERR ... 2023-8-25 5:24:47 Delta Etot -2.44355646828e-10\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:47 Iteration 9 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:48 Total Energy -40.2310478982\r\n",
-      "T00 ERR ... 2023-8-25 5:24:48 DIIs error 3.44413812256e-06\r\n",
-      "T00 ERR ... 2023-8-25 5:24:48 Delta Etot -3.90997456634e-10\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:48 Iteration 10 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:48 Total Energy -40.2310478983\r\n",
-      "T00 ERR ... 2023-8-25 5:24:48 DIIs error 9.06044441954e-07\r\n",
-      "T00 ERR ... 2023-8-25 5:24:48 Delta Etot -4.391154107e-11\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:48 Iteration 11 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:48 Total Energy -40.2310478983\r\n",
-      "T00 ERR ... 2023-8-25 5:24:48 DIIs error 1.36762836848e-09\r\n",
-      "T00 ERR ... 2023-8-25 5:24:48 Delta Etot -3.02691205434e-12\r\n",
-      "T00 ERR ... 2023-8-25 5:24:48 Total Energy has converged to -3.02691205e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36762837e-09\r\n",
-      "T00 ERR ... 2023-8-25 5:24:48 Final Single Point Energy -40.2310478983 Ha\r\n",
-      "T00 ERR ... 2023-8-25 5:24:48 Final Local Exc contribution -5.18429688777 Ha\r\n",
-      "T00 ERR ... 2023-8-25 5:24:48 Final Non Local Ex contribution -1.6392663765 Ha\r\n",
+      "T00 ERR ... 2023-9-1 5:22:36 Iteration 1 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:36 Total Energy -40.1457508062\r\n",
+      "T00 ERR ... 2023-9-1 5:22:36 DIIs error 0.219656634866\r\n",
+      "T00 ERR ... 2023-9-1 5:22:36 Delta Etot 0\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:36 Iteration 2 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:36 Total Energy -40.1816692356\r\n",
+      "T00 ERR ... 2023-9-1 5:22:36 DIIs error 0.128764122054\r\n",
+      "T00 ERR ... 2023-9-1 5:22:36 Delta Etot -0.0359184293979\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:36 Iteration 3 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:36 Total Energy -40.1981434648\r\n",
+      "T00 ERR ... 2023-9-1 5:22:36 DIIs error 0.0793380500478\r\n",
+      "T00 ERR ... 2023-9-1 5:22:36 Delta Etot -0.016474229221\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:36 Iteration 4 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:36 Total Energy -40.2288041953\r\n",
+      "T00 ERR ... 2023-9-1 5:22:36 DIIs error 0.0296202360613\r\n",
+      "T00 ERR ... 2023-9-1 5:22:36 Delta Etot -0.0306607304651\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:36 Iteration 5 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:36 Total Energy -40.2286963076\r\n",
+      "T00 ERR ... 2023-9-1 5:22:36 DIIs error 0.0312002643586\r\n",
+      "T00 ERR ... 2023-9-1 5:22:36 Delta Etot 0.00010788767603\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:36 Iteration 6 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:36 Total Energy -40.2310476427\r\n",
+      "T00 ERR ... 2023-9-1 5:22:36 DIIs error 0.000318973655881\r\n",
+      "T00 ERR ... 2023-9-1 5:22:36 Delta Etot -0.00235133507854\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:36 Iteration 7 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:36 Total Energy -40.2310478976\r\n",
+      "T00 ERR ... 2023-9-1 5:22:36 DIIs error 2.04716167383e-05\r\n",
+      "T00 ERR ... 2023-9-1 5:22:36 Delta Etot -2.54919775955e-07\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:36 Iteration 8 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:36 Total Energy -40.2310478978\r\n",
+      "T00 ERR ... 2023-9-1 5:22:36 DIIs error 1.08244856122e-05\r\n",
+      "T00 ERR ... 2023-9-1 5:22:36 Delta Etot -2.44320119691e-10\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:36 Iteration 9 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:37 Total Energy -40.2310478982\r\n",
+      "T00 ERR ... 2023-9-1 5:22:37 DIIs error 3.44413811366e-06\r\n",
+      "T00 ERR ... 2023-9-1 5:22:37 Delta Etot -3.91011667489e-10\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:37 Iteration 10 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:37 Total Energy -40.2310478983\r\n",
+      "T00 ERR ... 2023-9-1 5:22:37 DIIs error 9.06044446025e-07\r\n",
+      "T00 ERR ... 2023-9-1 5:22:37 Delta Etot -4.38973302153e-11\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:37 Iteration 11 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:37 Total Energy -40.2310478983\r\n",
+      "T00 ERR ... 2023-9-1 5:22:37 DIIs error 1.36764116094e-09\r\n",
+      "T00 ERR ... 2023-9-1 5:22:37 Delta Etot -3.0340174817e-12\r\n",
+      "T00 ERR ... 2023-9-1 5:22:37 Total Energy has converged to -3.03401748e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36764116e-09\r\n",
+      "T00 ERR ... 2023-9-1 5:22:37 Final Single Point Energy -40.2310478983 Ha\r\n",
+      "T00 ERR ... 2023-9-1 5:22:37 Final Local Exc contribution -5.18429688777 Ha\r\n",
+      "T00 ERR ... 2023-9-1 5:22:37 Final Non Local Ex contribution -1.6392663765 Ha\r\n",
       "T00 ERR ...   Orbital energies: \r\n",
       "T00 ERR ...   index occupation energy(Hartree) \r\n",
       "T00 ERR ...      0      2   -10.1479575567\r\n",
@@ -14946,17 +14946,17 @@
       "T00 ERR ...     14      0   +1.0903483338\r\n",
       "T00 ERR ...     15      0   +1.0921146081\r\n",
       "T00 ERR ...     16      0   +1.7120980743\r\n",
-      "T00 ERR ... 2023-8-25 5:24:48 Electric Dipole is[e*bohr]:\r\n",
+      "T00 ERR ... 2023-9-1 5:22:37 Electric Dipole is[e*bohr]:\r\n",
       "\t\t dx=0.0183319173687\r\n",
       "\t\t dy=0.0351817247363\r\n",
       "\t\t dz=-0.014130630526\r\n",
       "T00 ERR ... Writing result to temp.orb\r\n",
-      "T00 ERR ... 2023-8-25 5:24:48 DFT calculation took 2.789151477 seconds.\r\n",
-      "T00 ERR ... 2023-8-25 5:24:48 RPA level range [0:16]\r\n",
-      "T00 ERR ... 2023-8-25 5:24:48 GW  level range [0:16]\r\n",
-      "T00 ERR ... 2023-8-25 5:24:48 BSE level range occ[0:4]  virt[5:16]\r\n",
+      "T00 ERR ... 2023-9-1 5:22:37 DFT calculation took 2.640613392 seconds.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:37 RPA level range [0:16]\r\n",
+      "T00 ERR ... 2023-9-1 5:22:37 GW  level range [0:16]\r\n",
+      "T00 ERR ... 2023-9-1 5:22:37 BSE level range occ[0:4]  virt[5:16]\r\n",
       "T00 ERR ...  BSE type: full\r\n",
-      "T00 ERR ... 2023-8-25 5:24:48 BSE Hamiltonian has size 120x120\r\n",
+      "T00 ERR ... 2023-9-1 5:22:37 BSE Hamiltonian has size 120x120\r\n",
       "T00 ERR ...  BSE without Hqp offdiagonal elements\r\n",
       "T00 ERR ...  Running GW as: G0W0\r\n",
       "T00 ERR ...  qp_sc_limit [Hartree]: 1e-05\r\n",
@@ -14971,26 +14971,26 @@
       "T00 ERR ...  QP solver: grid\r\n",
       "T00 ERR ...  QP grid steps: 1001\r\n",
       "T00 ERR ...  QP grid spacing: 0.001\r\n",
-      "T00 ERR ... 2023-8-25 5:24:48 Using 2 threads\r\n",
-      "T00 ERR ... 2023-8-25 5:24:48 Using native Eigen implementation, no BLAS overload \r\n",
-      "T00 ERR ... 2023-8-25 5:24:48 Molecule Coordinates [A] \r\n",
+      "T00 ERR ... 2023-9-1 5:22:37 Using 2 threads\r\n",
+      "T00 ERR ... 2023-9-1 5:22:37 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2023-9-1 5:22:37 Molecule Coordinates [A] \r\n",
       "T00 ERR ...     0    C   30.3000 1.2704 5.5205\r\n",
       "T00 ERR ...     1    H   31.2392 1.4802 6.0301\r\n",
       "T00 ERR ...     2    H   30.4910 0.6554 4.6433\r\n",
       "T00 ERR ...     3    H   29.8500 2.2100 5.2100\r\n",
       "T00 ERR ...     4    H   29.6200 0.7500 6.2000\r\n",
-      "T00 ERR ... 2023-8-25 5:24:48 DFT data was created by xtp\r\n",
-      "T00 ERR ... 2023-8-25 5:24:48 Loaded DFT Basis Set 3-21G\r\n",
-      "T00 ERR ... 2023-8-25 5:24:48 Filled DFT Basis of size 17\r\n",
-      "T00 ERR ... 2023-8-25 5:24:48 Loaded Auxbasis Set aux-def2-svp\r\n",
-      "T00 ERR ... 2023-8-25 5:24:48 Filled Auxbasis of size 104\r\n",
-      "T00 ERR ... 2023-8-25 5:24:48 Calculating Mmn_beta (3-center-repulsion x orbitals)  \r\n",
-      "T00 ERR ... 2023-8-25 5:24:48 Calculated Mmn_beta (3-center-repulsion x orbitals)  \r\n",
-      "T00 ERR ... 2023-8-25 5:24:48 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH\r\n",
-      "T00 ERR ... 2023-8-25 5:24:48 Set hybrid exchange factor: 0.25\r\n",
-      "T00 ERR ... 2023-8-25 5:24:48 Calculated exchange-correlation expectation values \r\n",
-      "T00 ERR ... 2023-8-25 5:24:48 Calculated Hartree exchange contribution\r\n",
-      "T00 ERR ... 2023-8-25 5:24:48 Scissor shifting DFT energies by: 0 Hrt\r\n",
+      "T00 ERR ... 2023-9-1 5:22:37 DFT data was created by xtp\r\n",
+      "T00 ERR ... 2023-9-1 5:22:37 Loaded DFT Basis Set 3-21G\r\n",
+      "T00 ERR ... 2023-9-1 5:22:37 Filled DFT Basis of size 17\r\n",
+      "T00 ERR ... 2023-9-1 5:22:37 Loaded Auxbasis Set aux-def2-svp\r\n",
+      "T00 ERR ... 2023-9-1 5:22:37 Filled Auxbasis of size 104\r\n",
+      "T00 ERR ... 2023-9-1 5:22:37 Calculating Mmn_beta (3-center-repulsion x orbitals)  \r\n",
+      "T00 ERR ... 2023-9-1 5:22:37 Calculated Mmn_beta (3-center-repulsion x orbitals)  \r\n",
+      "T00 ERR ... 2023-9-1 5:22:37 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH\r\n",
+      "T00 ERR ... 2023-9-1 5:22:37 Set hybrid exchange factor: 0.25\r\n",
+      "T00 ERR ... 2023-9-1 5:22:37 Calculated exchange-correlation expectation values \r\n",
+      "T00 ERR ... 2023-9-1 5:22:37 Calculated Hartree exchange contribution\r\n",
+      "T00 ERR ... 2023-9-1 5:22:37 Scissor shifting DFT energies by: 0 Hrt\r\n",
       "T00 ERR ...   ====== Perturbative quasiparticle energies (Hartree) ====== \r\n",
       "T00 ERR ...    DeltaHLGap = +0.215507 Hartree\r\n",
       "T00 ERR ...   Level =    0 DFT = -10.1480 VXC = -1.7031 S-X = -2.6689 S-C = +0.5631 GWA = -10.5506\r\n",
@@ -15010,8 +15010,8 @@
       "T00 ERR ...   Level =   14 DFT = +1.0903 VXC = -0.3953 S-X = -0.1271 S-C = -0.1730 GWA = +1.1857\r\n",
       "T00 ERR ...   Level =   15 DFT = +1.0921 VXC = -0.3947 S-X = -0.1268 S-C = -0.1727 GWA = +1.1873\r\n",
       "T00 ERR ...   Level =   16 DFT = +1.7121 VXC = -0.3559 S-X = -0.1045 S-C = -0.0297 GWA = +1.9338\r\n",
-      "T00 ERR ... 2023-8-25 5:24:48 Calculated offdiagonal part of Sigma  \r\n",
-      "T00 ERR ... 2023-8-25 5:24:48 Full quasiparticle Hamiltonian  \r\n",
+      "T00 ERR ... 2023-9-1 5:22:37 Calculated offdiagonal part of Sigma  \r\n",
+      "T00 ERR ... 2023-9-1 5:22:37 Full quasiparticle Hamiltonian  \r\n",
       "T00 ERR ...   ====== Diagonalized quasiparticle energies (Hartree) ====== \r\n",
       "T00 ERR ...   Level =    0 PQP = -10.550607 DQP = -10.550793 \r\n",
       "T00 ERR ...   Level =    1 PQP = -0.824121 DQP = -0.824562 \r\n",
@@ -15030,31 +15030,31 @@
       "T00 ERR ...   Level =   14 PQP = +1.185652 DQP = +1.191529 \r\n",
       "T00 ERR ...   Level =   15 PQP = +1.187269 DQP = +1.289803 \r\n",
       "T00 ERR ...   Level =   16 PQP = +1.933784 DQP = +1.947615 \r\n",
-      "T00 ERR ... 2023-8-25 5:24:48 Diagonalized QP Hamiltonian  \r\n",
-      "T00 ERR ... 2023-8-25 5:24:48 GW calculation took 0.204490118 seconds.\r\n",
-      "T00 ERR ... 2023-8-25 5:24:48 Setup Full triplet hamiltonian \r\n",
-      "T00 ERR ... 2023-8-25 5:24:48 Davidson Solver using 2 threads.\r\n",
-      "T00 ERR ... 2023-8-25 5:24:48 Tolerance : 0.0001\r\n",
-      "T00 ERR ... 2023-8-25 5:24:48 DPR Correction\r\n",
-      "T00 ERR ... 2023-8-25 5:24:48 Matrix size : 120x120\r\n",
-      "T00 ERR ... 2023-8-25 5:24:48 iter\tSearch Space\tNorm\r\n",
-      "T00 ERR ... 2023-8-25 5:24:48    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:24:48    1           35 \t 1.42e-02 \t  0.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:24:48    2           50 \t 8.62e-04 \t 10.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:24:48    3           62 \t 2.82e-05 \t 100.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:24:48 Davidson converged after 3 iterations.\r\n",
-      "T00 ERR ... 2023-8-25 5:24:48-----------------------------------\r\n",
-      "T00 ERR ... 2023-8-25 5:24:48- Davidson ran for 0.012088833secs.\r\n",
-      "T00 ERR ... 2023-8-25 5:24:48-----------------------------------\r\n",
-      "T00 ERR ... 2023-8-25 5:24:48 Solved BSE for triplets \r\n",
+      "T00 ERR ... 2023-9-1 5:22:37 Diagonalized QP Hamiltonian  \r\n",
+      "T00 ERR ... 2023-9-1 5:22:37 GW calculation took 0.188688121 seconds.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:37 Setup Full triplet hamiltonian \r\n",
+      "T00 ERR ... 2023-9-1 5:22:37 Davidson Solver using 2 threads.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:37 Tolerance : 0.0001\r\n",
+      "T00 ERR ... 2023-9-1 5:22:37 DPR Correction\r\n",
+      "T00 ERR ... 2023-9-1 5:22:37 Matrix size : 120x120\r\n",
+      "T00 ERR ... 2023-9-1 5:22:37 iter\tSearch Space\tNorm\r\n",
+      "T00 ERR ... 2023-9-1 5:22:37    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:22:37    1           35 \t 1.42e-02 \t  0.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:22:37    2           50 \t 8.62e-04 \t 10.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:22:37    3           62 \t 2.82e-05 \t 100.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:22:37 Davidson converged after 3 iterations.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:37-----------------------------------\r\n",
+      "T00 ERR ... 2023-9-1 5:22:37- Davidson ran for 0.011843414secs.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:37-----------------------------------\r\n",
+      "T00 ERR ... 2023-9-1 5:22:37 Solved BSE for triplets \r\n",
       "T00 ERR ...   ====== triplet energies (eV) ====== \r\n",
       "T00 ERR ...   T =    1 Omega = +11.593064717768 eV  lamdba = +106.96 nm <FT> = +22.7976 <K_d> = -11.2046\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =    2 Omega = +11.767679643091 eV  lamdba = +105.37 nm <FT> = +22.9495 <K_d> = -11.1819\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =    3 Omega = +11.824595608931 eV  lamdba = +104.87 nm <FT> = +22.4687 <K_d> = -10.6441\r\n",
+      "T00 ERR ...   T =    3 Omega = +11.824595608932 eV  lamdba = +104.87 nm <FT> = +22.4687 <K_d> = -10.6441\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =    4 Omega = +11.875650160853 eV  lamdba = +104.42 nm <FT> = +22.4582 <K_d> = -10.5826\r\n",
+      "T00 ERR ...   T =    4 Omega = +11.875650160854 eV  lamdba = +104.42 nm <FT> = +22.4582 <K_d> = -10.5826\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =    5 Omega = +13.658721174986 eV  lamdba = +90.78 nm <FT> = +22.2481 <K_d> = -8.5894\r\n",
       "T00 ERR ...    \r\n",
@@ -15062,35 +15062,35 @@
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =    7 Omega = +13.940927567409 eV  lamdba = +88.95 nm <FT> = +22.3937 <K_d> = -8.4528\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =    8 Omega = +14.130538416836 eV  lamdba = +87.75 nm <FT> = +22.7328 <K_d> = -8.6022\r\n",
+      "T00 ERR ...   T =    8 Omega = +14.130538416837 eV  lamdba = +87.75 nm <FT> = +22.7328 <K_d> = -8.6022\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+1    : 72.1%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =    9 Omega = +14.225578813985 eV  lamdba = +87.17 nm <FT> = +22.8416 <K_d> = -8.6161\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   10 Omega = +14.372864641927 eV  lamdba = +86.27 nm <FT> = +22.8643 <K_d> = -8.4915\r\n",
+      "T00 ERR ...   T =   10 Omega = +14.372864641928 eV  lamdba = +86.27 nm <FT> = +22.8643 <K_d> = -8.4915\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+2    : 58.2%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ... 2023-8-25 5:24:48 Setup Full singlet hamiltonian \r\n",
-      "T00 ERR ... 2023-8-25 5:24:48 Davidson Solver using 2 threads.\r\n",
-      "T00 ERR ... 2023-8-25 5:24:48 Tolerance : 0.0001\r\n",
-      "T00 ERR ... 2023-8-25 5:24:48 DPR Correction\r\n",
-      "T00 ERR ... 2023-8-25 5:24:48 Matrix size : 120x120\r\n",
-      "T00 ERR ... 2023-8-25 5:24:48 iter\tSearch Space\tNorm\r\n",
-      "T00 ERR ... 2023-8-25 5:24:48    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:24:48    1           35 \t 1.29e-02 \t  0.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:24:48    2           50 \t 9.32e-04 \t 40.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:24:48    3           61 \t 3.37e-05 \t 100.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:24:48 Davidson converged after 3 iterations.\r\n",
-      "T00 ERR ... 2023-8-25 5:24:48-----------------------------------\r\n",
-      "T00 ERR ... 2023-8-25 5:24:48- Davidson ran for 0.012911969secs.\r\n",
-      "T00 ERR ... 2023-8-25 5:24:48-----------------------------------\r\n",
-      "T00 ERR ... 2023-8-25 5:24:48 Solved BSE for singlets \r\n",
+      "T00 ERR ... 2023-9-1 5:22:37 Setup Full singlet hamiltonian \r\n",
+      "T00 ERR ... 2023-9-1 5:22:37 Davidson Solver using 2 threads.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:37 Tolerance : 0.0001\r\n",
+      "T00 ERR ... 2023-9-1 5:22:37 DPR Correction\r\n",
+      "T00 ERR ... 2023-9-1 5:22:37 Matrix size : 120x120\r\n",
+      "T00 ERR ... 2023-9-1 5:22:37 iter\tSearch Space\tNorm\r\n",
+      "T00 ERR ... 2023-9-1 5:22:37    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:22:37    1           35 \t 1.29e-02 \t  0.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:22:37    2           50 \t 9.32e-04 \t 40.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:22:37    3           61 \t 3.37e-05 \t 100.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:22:37 Davidson converged after 3 iterations.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:37-----------------------------------\r\n",
+      "T00 ERR ... 2023-9-1 5:22:37- Davidson ran for 0.018273822secs.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:37-----------------------------------\r\n",
+      "T00 ERR ... 2023-9-1 5:22:37 Solved BSE for singlets \r\n",
       "T00 ERR ...   ====== singlet energies (eV) ====== \r\n",
       "T00 ERR ...   S =    1 Omega = +13.839645778677 eV  lamdba = +89.60 nm <FT> = +21.2209 <K_x> = +0.9794 <K_d> = -8.3606\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.5288 dy = +0.4144 dz = -0.3387 |d|^2 = +0.5660 f = +0.1919\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+0    : 98.7%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =    2 Omega = +13.901164503551 eV  lamdba = +89.20 nm <FT> = +21.2944 <K_x> = +1.0310 <K_d> = -8.4241\r\n",
+      "T00 ERR ...   S =    2 Omega = +13.901164503550 eV  lamdba = +89.20 nm <FT> = +21.2944 <K_x> = +1.0310 <K_d> = -8.4241\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1972 dy = +0.6250 dz = +0.4744 |d|^2 = +0.6546 f = +0.2229\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+0    : 97.0%\r\n",
       "T00 ERR ... \r\n",
@@ -15102,12 +15102,12 @@
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1689 dy = -0.0678 dz = +0.0409 |d|^2 = +0.0348 f = +0.0124\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+1    : 76.7%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =    5 Omega = +14.601240001630 eV  lamdba = +84.92 nm <FT> = +22.7837 <K_x> = +0.3209 <K_d> = -8.5034\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0470 dy = +0.1265 dz = +0.2119 |d|^2 = +0.0631 f = +0.0226\r\n",
+      "T00 ERR ...   S =    5 Omega = +14.601240001631 eV  lamdba = +84.92 nm <FT> = +22.7837 <K_x> = +0.3209 <K_d> = -8.5034\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0470 dy = -0.1265 dz = -0.2119 |d|^2 = +0.0631 f = +0.0226\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+1    : 60.1%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    6 Omega = +14.636602211576 eV  lamdba = +84.72 nm <FT> = +22.8470 <K_x> = +0.2780 <K_d> = -8.4884\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1196 dy = -0.0241 dz = +0.0843 |d|^2 = +0.0220 f = +0.0079\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1196 dy = +0.0241 dz = -0.0843 |d|^2 = +0.0220 f = +0.0079\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+2    : 55.8%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    7 Omega = +14.990202851424 eV  lamdba = +82.72 nm <FT> = +22.8539 <K_x> = +0.7066 <K_d> = -8.5703\r\n",
@@ -15124,42 +15124,42 @@
       "T00 ERR ...   S =   10 Omega = +16.031660197433 eV  lamdba = +77.35 nm <FT> = +23.2247 <K_x> = +2.2789 <K_d> = -9.4719\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.4300 dy = -1.0756 dz = -0.8389 |d|^2 = +2.0455 f = +0.8034\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:48 BSE calculation took 0.028662264 seconds.\r\n",
-      "T00 ERR ... 2023-8-25 5:24:48 GWBSE calculation finished \r\n",
+      "T00 ERR ... 2023-9-1 5:22:37 BSE calculation took 0.033786039 seconds.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:37 GWBSE calculation finished \r\n",
       "T00 ERR ... Next State is: s1\r\n",
-      "T00 ERR ... 2023-8-25 5:24:48 Evaluating polarregion 1\r\n",
-      "T00 ERR ... 2023-8-25 5:24:48 Evaluating interaction between polarregion 1 and qmregion 0\r\n",
+      "T00 ERR ... 2023-9-1 5:22:37 Evaluating polarregion 1\r\n",
+      "T00 ERR ... 2023-9-1 5:22:37 Evaluating interaction between polarregion 1 and qmregion 0\r\n",
       "T00 ERR ... Next State is: s1\r\n",
-      "T00 ERR ... 2023-8-25 5:24:49 Evaluating interaction between polarregion 1 and staticregion 2\r\n",
-      "T00 ERR ... 2023-8-25 5:24:49 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n",
-      "T00 ERR ... 2023-8-25 5:24:49 CG: #iterations: 4, estimated error: 2.79197056174e-05\r\n",
+      "T00 ERR ... 2023-9-1 5:22:38 Evaluating interaction between polarregion 1 and staticregion 2\r\n",
+      "T00 ERR ... 2023-9-1 5:22:38 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:38 CG: #iterations: 4, estimated error: 2.79197056175e-05\r\n",
       "T00 ERR ...   Total static energy [hrt]= 0.0009102654542\r\n",
       "T00 ERR ...   Total polar energy [hrt]= 0.0007888332959\r\n",
       "T00 ERR ...  Total energy [hrt]= 0.00169909875\r\n",
-      "T00 ERR ... 2023-8-25 5:24:49 Evaluating staticregion 2\r\n",
-      "T00 ERR ... 2023-8-25 5:24:49 Writing checkpoint to checkpoint_iter_5.hdf5\r\n",
-      "T00 ERR ...  Region:qmregion 0 is not converged deltaE=5.867575394e-05 RMS Dmat=0.002859480376 MaxDmat=0.01648145294\r\n",
-      "T00 ERR ... 2023-8-25 5:24:49 Region:polarregion 1 is converged deltaE=3.014195544e-05\r\n",
-      "T00 ERR ... 2023-8-25 5:24:49 --Total Energy all regions -39.72075119\r\n",
-      "T00 ERR ... 2023-8-25 5:24:49 --Inter Region SCF Iteration 6 of 50\r\n",
-      "T00 ERR ... 2023-8-25 5:24:49 Evaluating qmregion 0\r\n",
-      "T00 ERR ... 2023-8-25 5:24:49 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
-      "T00 ERR ... 2023-8-25 5:24:49 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
+      "T00 ERR ... 2023-9-1 5:22:38 Evaluating staticregion 2\r\n",
+      "T00 ERR ... 2023-9-1 5:22:38 Writing checkpoint to checkpoint_iter_5.hdf5\r\n",
+      "T00 ERR ...  Region:qmregion 0 is not converged deltaE=5.867575393e-05 RMS Dmat=0.002859480376 MaxDmat=0.01648145294\r\n",
+      "T00 ERR ... 2023-9-1 5:22:38 Region:polarregion 1 is converged deltaE=3.014195544e-05\r\n",
+      "T00 ERR ... 2023-9-1 5:22:38 --Total Energy all regions -39.72075119\r\n",
+      "T00 ERR ... 2023-9-1 5:22:38 --Inter Region SCF Iteration 6 of 50\r\n",
+      "T00 ERR ... 2023-9-1 5:22:38 Evaluating qmregion 0\r\n",
+      "T00 ERR ... 2023-9-1 5:22:38 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
+      "T00 ERR ... 2023-9-1 5:22:38 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
       "T00 ERR ... Running DFT calculation\r\n",
-      "T00 ERR ... 2023-8-25 5:24:49 Using 2 threads\r\n",
-      "T00 ERR ... 2023-8-25 5:24:49 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2023-9-1 5:22:38 Using 2 threads\r\n",
+      "T00 ERR ... 2023-9-1 5:22:38 Using native Eigen implementation, no BLAS overload \r\n",
       "T00 ERR ...  Molecule Coordinates [A] \r\n",
       "T00 ERR ...   C   +30.3000 +1.2704 +5.5205\r\n",
       "T00 ERR ...   H   +31.2392 +1.4802 +6.0301\r\n",
       "T00 ERR ...   H   +30.4910 +0.6554 +4.6433\r\n",
       "T00 ERR ...   H   +29.8500 +2.2100 +5.2100\r\n",
       "T00 ERR ...   H   +29.6200 +0.7500 +6.2000\r\n",
-      "T00 ERR ... 2023-8-25 5:24:49 Loaded DFT Basis Set 3-21G with 17 functions\r\n",
-      "T00 ERR ... 2023-8-25 5:24:49 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
-      "T00 ERR ... 2023-8-25 5:24:49 Total number of electrons: 10\r\n",
-      "T00 ERR ... 2023-8-25 5:24:49 Smallest value of AOOverlap matrix is 0.03364074275\r\n",
-      "T00 ERR ... 2023-8-25 5:24:49 Removed 0 basisfunction from inverse overlap matrix\r\n",
-      "T00 ERR ... 2023-8-25 5:24:49 Convergence Options:\r\n",
+      "T00 ERR ... 2023-9-1 5:22:38 Loaded DFT Basis Set 3-21G with 17 functions\r\n",
+      "T00 ERR ... 2023-9-1 5:22:38 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
+      "T00 ERR ... 2023-9-1 5:22:38 Total number of electrons: 10\r\n",
+      "T00 ERR ... 2023-9-1 5:22:38 Smallest value of AOOverlap matrix is 0.03364074275\r\n",
+      "T00 ERR ... 2023-9-1 5:22:38 Removed 0 basisfunction from inverse overlap matrix\r\n",
+      "T00 ERR ... 2023-9-1 5:22:38 Convergence Options:\r\n",
       "T00 ERR ... \t\t Delta E [Ha]: 1e-07\r\n",
       "T00 ERR ... \t\t DIIS max error: 1e-07\r\n",
       "T00 ERR ... \t\t DIIS histlength: 20\r\n",
@@ -15169,10 +15169,10 @@
       "T00 ERR ... \t\t Levelshift[Ha]: 0\r\n",
       "T00 ERR ... \t\t Levelshift end: 0.2\r\n",
       "T00 ERR ... \t\t Mixing Parameter alpha: 0.7\r\n",
-      "T00 ERR ... 2023-8-25 5:24:49 Setup invariant parts of Electron Repulsion integrals \r\n",
-      "T00 ERR ... 2023-8-25 5:24:49 Constructed independent particle hamiltonian \r\n",
-      "T00 ERR ... 2023-8-25 5:24:49 Nuclear Repulsion Energy is 13.4434088\r\n",
-      "T00 ERR ... 2023-8-25 5:24:49 1350 External sites\r\n",
+      "T00 ERR ... 2023-9-1 5:22:38 Setup invariant parts of Electron Repulsion integrals \r\n",
+      "T00 ERR ... 2023-9-1 5:22:38 Constructed independent particle hamiltonian \r\n",
+      "T00 ERR ... 2023-9-1 5:22:38 Nuclear Repulsion Energy is 13.4434088\r\n",
+      "T00 ERR ... 2023-9-1 5:22:38 1350 External sites\r\n",
       "T00 ERR ...  Name      Coordinates[a0]     charge[e]         dipole[e*a0]    \r\n",
       "T00 ERR ...   C   +63.8902 +7.9543 +11.0171   -0.3282   +0.0088 +0.0009 -0.0060\r\n",
       "T00 ERR ...   H   +62.3892 +6.5470 +10.9796   +0.0824   +0.0093 +0.0026 -0.0000\r\n",
@@ -15226,78 +15226,78 @@
       "T00 ERR ...   H   +63.3627 +17.1020 +18.3492   +0.0819   -0.0014 -0.0005 +0.0014\r\n",
       "T00 ERR ...               ... (1300 sites not displayed)\r\n",
       "\r\n",
-      "T00 ERR ... 2023-8-25 5:24:49 Filled DFT external multipole potential matrix\r\n",
-      "T00 ERR ... 2023-8-25 5:24:49 Nuclei-external site interaction energy 0.0204347161\r\n",
-      "T00 ERR ... 2023-8-25 5:24:49 Using hybrid functional with alpha=0.25\r\n",
-      "T00 ERR ... 2023-8-25 5:24:49 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
-      "T00 ERR ... 2023-8-25 5:24:49 Setup Initial Guess using: atom\r\n",
-      "T00 ERR ... 2023-8-25 5:24:49 Calculating atom density for Cadding at \r\n",
+      "T00 ERR ... 2023-9-1 5:22:38 Filled DFT external multipole potential matrix\r\n",
+      "T00 ERR ... 2023-9-1 5:22:38 Nuclei-external site interaction energy 0.0204347161\r\n",
+      "T00 ERR ... 2023-9-1 5:22:38 Using hybrid functional with alpha=0.25\r\n",
+      "T00 ERR ... 2023-9-1 5:22:38 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
+      "T00 ERR ... 2023-9-1 5:22:38 Setup Initial Guess using: atom\r\n",
+      "T00 ERR ... 2023-9-1 5:22:38 Calculating atom density for Cadding at \r\n",
       " position\r\n",
       "\r\n",
-      "T00 ERR ... 2023-8-25 5:24:50 Calculating atom density for Hadding at \r\n",
+      "T00 ERR ... 2023-9-1 5:22:39 Calculating atom density for Hadding at \r\n",
       " position\r\n",
       "\r\n",
-      "T00 ERR ... 2023-8-25 5:24:50 STARTING SCF cycle\r\n",
+      "T00 ERR ... 2023-9-1 5:22:39 STARTING SCF cycle\r\n",
       "T00 ERR ...  --------------------------------------------------------------------------\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:50 Iteration 1 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:50 Total Energy -40.1456999885\r\n",
-      "T00 ERR ... 2023-8-25 5:24:50 DIIs error 0.219656595376\r\n",
-      "T00 ERR ... 2023-8-25 5:24:50 Delta Etot 0\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:50 Iteration 2 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:50 Total Energy -40.1816183995\r\n",
-      "T00 ERR ... 2023-8-25 5:24:50 DIIs error 0.128764123013\r\n",
-      "T00 ERR ... 2023-8-25 5:24:50 Delta Etot -0.0359184109961\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:50 Iteration 3 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:51 Total Energy -40.1980926253\r\n",
-      "T00 ERR ... 2023-8-25 5:24:51 DIIs error 0.0793380568513\r\n",
-      "T00 ERR ... 2023-8-25 5:24:51 Delta Etot -0.0164742257879\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:51 Iteration 4 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:51 Total Energy -40.2287533453\r\n",
-      "T00 ERR ... 2023-8-25 5:24:51 DIIs error 0.0296194045295\r\n",
-      "T00 ERR ... 2023-8-25 5:24:51 Delta Etot -0.0306607200514\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:51 Iteration 5 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:51 Total Energy -40.2286454607\r\n",
-      "T00 ERR ... 2023-8-25 5:24:51 DIIs error 0.031199442009\r\n",
-      "T00 ERR ... 2023-8-25 5:24:51 Delta Etot 0.000107884684709\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:51 Iteration 6 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:51 Total Energy -40.2309967932\r\n",
-      "T00 ERR ... 2023-8-25 5:24:51 DIIs error 0.000318959743556\r\n",
-      "T00 ERR ... 2023-8-25 5:24:51 Delta Etot -0.00235133250548\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:51 Iteration 7 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:51 Total Energy -40.2309970481\r\n",
-      "T00 ERR ... 2023-8-25 5:24:51 DIIs error 2.04495632787e-05\r\n",
-      "T00 ERR ... 2023-8-25 5:24:51 Delta Etot -2.54907199349e-07\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:51 Iteration 8 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:51 Total Energy -40.2309970483\r\n",
-      "T00 ERR ... 2023-8-25 5:24:51 DIIs error 1.0822344237e-05\r\n",
-      "T00 ERR ... 2023-8-25 5:24:51 Delta Etot -2.43460362981e-10\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:51 Iteration 9 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:51 Total Energy -40.2309970487\r\n",
-      "T00 ERR ... 2023-8-25 5:24:51 DIIs error 3.4737380943e-06\r\n",
-      "T00 ERR ... 2023-8-25 5:24:51 Delta Etot -3.90045329368e-10\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:51 Iteration 10 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:51 Total Energy -40.2309970487\r\n",
-      "T00 ERR ... 2023-8-25 5:24:51 DIIs error 9.07910951646e-07\r\n",
-      "T00 ERR ... 2023-8-25 5:24:51 Delta Etot -4.4686032652e-11\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:51 Iteration 11 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:52 Total Energy -40.2309970488\r\n",
-      "T00 ERR ... 2023-8-25 5:24:52 DIIs error 1.36524443526e-09\r\n",
-      "T00 ERR ... 2023-8-25 5:24:52 Delta Etot -2.90611978926e-12\r\n",
-      "T00 ERR ... 2023-8-25 5:24:52 Total Energy has converged to -2.90611979e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36524444e-09\r\n",
-      "T00 ERR ... 2023-8-25 5:24:52 Final Single Point Energy -40.2309970488 Ha\r\n",
-      "T00 ERR ... 2023-8-25 5:24:52 Final Local Exc contribution -5.18429673679 Ha\r\n",
-      "T00 ERR ... 2023-8-25 5:24:52 Final Non Local Ex contribution -1.63926632589 Ha\r\n",
+      "T00 ERR ... 2023-9-1 5:22:39 Iteration 1 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:39 Total Energy -40.1456999885\r\n",
+      "T00 ERR ... 2023-9-1 5:22:39 DIIs error 0.219656595376\r\n",
+      "T00 ERR ... 2023-9-1 5:22:39 Delta Etot 0\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:39 Iteration 2 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:40 Total Energy -40.1816183995\r\n",
+      "T00 ERR ... 2023-9-1 5:22:40 DIIs error 0.128764123013\r\n",
+      "T00 ERR ... 2023-9-1 5:22:40 Delta Etot -0.0359184109961\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:40 Iteration 3 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:40 Total Energy -40.1980926253\r\n",
+      "T00 ERR ... 2023-9-1 5:22:40 DIIs error 0.0793380568513\r\n",
+      "T00 ERR ... 2023-9-1 5:22:40 Delta Etot -0.0164742257879\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:40 Iteration 4 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:40 Total Energy -40.2287533453\r\n",
+      "T00 ERR ... 2023-9-1 5:22:40 DIIs error 0.0296194045295\r\n",
+      "T00 ERR ... 2023-9-1 5:22:40 Delta Etot -0.0306607200514\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:40 Iteration 5 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:40 Total Energy -40.2286454607\r\n",
+      "T00 ERR ... 2023-9-1 5:22:40 DIIs error 0.031199442009\r\n",
+      "T00 ERR ... 2023-9-1 5:22:40 Delta Etot 0.000107884684731\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:40 Iteration 6 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:40 Total Energy -40.2309967932\r\n",
+      "T00 ERR ... 2023-9-1 5:22:40 DIIs error 0.000318959743579\r\n",
+      "T00 ERR ... 2023-9-1 5:22:40 Delta Etot -0.00235133250543\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:40 Iteration 7 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:40 Total Energy -40.2309970481\r\n",
+      "T00 ERR ... 2023-9-1 5:22:40 DIIs error 2.04495632878e-05\r\n",
+      "T00 ERR ... 2023-9-1 5:22:40 Delta Etot -2.54907220665e-07\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:40 Iteration 8 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:40 Total Energy -40.2309970483\r\n",
+      "T00 ERR ... 2023-9-1 5:22:40 DIIs error 1.0822344245e-05\r\n",
+      "T00 ERR ... 2023-9-1 5:22:40 Delta Etot -2.43502995545e-10\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:40 Iteration 9 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:40 Total Energy -40.2309970487\r\n",
+      "T00 ERR ... 2023-9-1 5:22:40 DIIs error 3.47373810521e-06\r\n",
+      "T00 ERR ... 2023-9-1 5:22:40 Delta Etot -3.90045329368e-10\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:40 Iteration 10 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:41 Total Energy -40.2309970487\r\n",
+      "T00 ERR ... 2023-9-1 5:22:41 DIIs error 9.07910969217e-07\r\n",
+      "T00 ERR ... 2023-9-1 5:22:41 Delta Etot -4.46789272246e-11\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:41 Iteration 11 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:41 Total Energy -40.2309970488\r\n",
+      "T00 ERR ... 2023-9-1 5:22:41 DIIs error 1.36526557838e-09\r\n",
+      "T00 ERR ... 2023-9-1 5:22:41 Delta Etot -2.89190893454e-12\r\n",
+      "T00 ERR ... 2023-9-1 5:22:41 Total Energy has converged to -2.89190893e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36526558e-09\r\n",
+      "T00 ERR ... 2023-9-1 5:22:41 Final Single Point Energy -40.2309970488 Ha\r\n",
+      "T00 ERR ... 2023-9-1 5:22:41 Final Local Exc contribution -5.18429673679 Ha\r\n",
+      "T00 ERR ... 2023-9-1 5:22:41 Final Non Local Ex contribution -1.63926632589 Ha\r\n",
       "T00 ERR ...   Orbital energies: \r\n",
       "T00 ERR ...   index occupation energy(Hartree) \r\n",
       "T00 ERR ...      0      2   -10.1479524769\r\n",
@@ -15317,17 +15317,17 @@
       "T00 ERR ...     14      0   +1.0903893072\r\n",
       "T00 ERR ...     15      0   +1.0921185208\r\n",
       "T00 ERR ...     16      0   +1.7121036372\r\n",
-      "T00 ERR ... 2023-8-25 5:24:52 Electric Dipole is[e*bohr]:\r\n",
+      "T00 ERR ... 2023-9-1 5:22:41 Electric Dipole is[e*bohr]:\r\n",
       "\t\t dx=0.0188937217358\r\n",
       "\t\t dy=0.035289848783\r\n",
       "\t\t dz=-0.0142242586416\r\n",
       "T00 ERR ... Writing result to temp.orb\r\n",
-      "T00 ERR ... 2023-8-25 5:24:52 DFT calculation took 2.78321002 seconds.\r\n",
-      "T00 ERR ... 2023-8-25 5:24:52 RPA level range [0:16]\r\n",
-      "T00 ERR ... 2023-8-25 5:24:52 GW  level range [0:16]\r\n",
-      "T00 ERR ... 2023-8-25 5:24:52 BSE level range occ[0:4]  virt[5:16]\r\n",
+      "T00 ERR ... 2023-9-1 5:22:41 DFT calculation took 2.860706412 seconds.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:41 RPA level range [0:16]\r\n",
+      "T00 ERR ... 2023-9-1 5:22:41 GW  level range [0:16]\r\n",
+      "T00 ERR ... 2023-9-1 5:22:41 BSE level range occ[0:4]  virt[5:16]\r\n",
       "T00 ERR ...  BSE type: full\r\n",
-      "T00 ERR ... 2023-8-25 5:24:52 BSE Hamiltonian has size 120x120\r\n",
+      "T00 ERR ... 2023-9-1 5:22:41 BSE Hamiltonian has size 120x120\r\n",
       "T00 ERR ...  BSE without Hqp offdiagonal elements\r\n",
       "T00 ERR ...  Running GW as: G0W0\r\n",
       "T00 ERR ...  qp_sc_limit [Hartree]: 1e-05\r\n",
@@ -15342,26 +15342,26 @@
       "T00 ERR ...  QP solver: grid\r\n",
       "T00 ERR ...  QP grid steps: 1001\r\n",
       "T00 ERR ...  QP grid spacing: 0.001\r\n",
-      "T00 ERR ... 2023-8-25 5:24:52 Using 2 threads\r\n",
-      "T00 ERR ... 2023-8-25 5:24:52 Using native Eigen implementation, no BLAS overload \r\n",
-      "T00 ERR ... 2023-8-25 5:24:52 Molecule Coordinates [A] \r\n",
+      "T00 ERR ... 2023-9-1 5:22:41 Using 2 threads\r\n",
+      "T00 ERR ... 2023-9-1 5:22:41 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2023-9-1 5:22:41 Molecule Coordinates [A] \r\n",
       "T00 ERR ...     0    C   30.3000 1.2704 5.5205\r\n",
       "T00 ERR ...     1    H   31.2392 1.4802 6.0301\r\n",
       "T00 ERR ...     2    H   30.4910 0.6554 4.6433\r\n",
       "T00 ERR ...     3    H   29.8500 2.2100 5.2100\r\n",
       "T00 ERR ...     4    H   29.6200 0.7500 6.2000\r\n",
-      "T00 ERR ... 2023-8-25 5:24:52 DFT data was created by xtp\r\n",
-      "T00 ERR ... 2023-8-25 5:24:52 Loaded DFT Basis Set 3-21G\r\n",
-      "T00 ERR ... 2023-8-25 5:24:52 Filled DFT Basis of size 17\r\n",
-      "T00 ERR ... 2023-8-25 5:24:52 Loaded Auxbasis Set aux-def2-svp\r\n",
-      "T00 ERR ... 2023-8-25 5:24:52 Filled Auxbasis of size 104\r\n",
-      "T00 ERR ... 2023-8-25 5:24:52 Calculating Mmn_beta (3-center-repulsion x orbitals)  \r\n",
-      "T00 ERR ... 2023-8-25 5:24:52 Calculated Mmn_beta (3-center-repulsion x orbitals)  \r\n",
-      "T00 ERR ... 2023-8-25 5:24:52 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH\r\n",
-      "T00 ERR ... 2023-8-25 5:24:52 Set hybrid exchange factor: 0.25\r\n",
-      "T00 ERR ... 2023-8-25 5:24:52 Calculated exchange-correlation expectation values \r\n",
-      "T00 ERR ... 2023-8-25 5:24:52 Calculated Hartree exchange contribution\r\n",
-      "T00 ERR ... 2023-8-25 5:24:52 Scissor shifting DFT energies by: 0 Hrt\r\n",
+      "T00 ERR ... 2023-9-1 5:22:41 DFT data was created by xtp\r\n",
+      "T00 ERR ... 2023-9-1 5:22:41 Loaded DFT Basis Set 3-21G\r\n",
+      "T00 ERR ... 2023-9-1 5:22:41 Filled DFT Basis of size 17\r\n",
+      "T00 ERR ... 2023-9-1 5:22:41 Loaded Auxbasis Set aux-def2-svp\r\n",
+      "T00 ERR ... 2023-9-1 5:22:41 Filled Auxbasis of size 104\r\n",
+      "T00 ERR ... 2023-9-1 5:22:41 Calculating Mmn_beta (3-center-repulsion x orbitals)  \r\n",
+      "T00 ERR ... 2023-9-1 5:22:41 Calculated Mmn_beta (3-center-repulsion x orbitals)  \r\n",
+      "T00 ERR ... 2023-9-1 5:22:41 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH\r\n",
+      "T00 ERR ... 2023-9-1 5:22:41 Set hybrid exchange factor: 0.25\r\n",
+      "T00 ERR ... 2023-9-1 5:22:41 Calculated exchange-correlation expectation values \r\n",
+      "T00 ERR ... 2023-9-1 5:22:41 Calculated Hartree exchange contribution\r\n",
+      "T00 ERR ... 2023-9-1 5:22:41 Scissor shifting DFT energies by: 0 Hrt\r\n",
       "T00 ERR ...   ====== Perturbative quasiparticle energies (Hartree) ====== \r\n",
       "T00 ERR ...    DeltaHLGap = +0.215511 Hartree\r\n",
       "T00 ERR ...   Level =    0 DFT = -10.1480 VXC = -1.7031 S-X = -2.6689 S-C = +0.5631 GWA = -10.5506\r\n",
@@ -15381,8 +15381,8 @@
       "T00 ERR ...   Level =   14 DFT = +1.0904 VXC = -0.3953 S-X = -0.1271 S-C = -0.1730 GWA = +1.1857\r\n",
       "T00 ERR ...   Level =   15 DFT = +1.0921 VXC = -0.3946 S-X = -0.1268 S-C = -0.1726 GWA = +1.1873\r\n",
       "T00 ERR ...   Level =   16 DFT = +1.7121 VXC = -0.3559 S-X = -0.1045 S-C = -0.0297 GWA = +1.9338\r\n",
-      "T00 ERR ... 2023-8-25 5:24:52 Calculated offdiagonal part of Sigma  \r\n",
-      "T00 ERR ... 2023-8-25 5:24:52 Full quasiparticle Hamiltonian  \r\n",
+      "T00 ERR ... 2023-9-1 5:22:41 Calculated offdiagonal part of Sigma  \r\n",
+      "T00 ERR ... 2023-9-1 5:22:41 Full quasiparticle Hamiltonian  \r\n",
       "T00 ERR ...   ====== Diagonalized quasiparticle energies (Hartree) ====== \r\n",
       "T00 ERR ...   Level =    0 PQP = -10.550602 DQP = -10.550788 \r\n",
       "T00 ERR ...   Level =    1 PQP = -0.824116 DQP = -0.824559 \r\n",
@@ -15401,23 +15401,23 @@
       "T00 ERR ...   Level =   14 PQP = +1.185687 DQP = +1.191528 \r\n",
       "T00 ERR ...   Level =   15 PQP = +1.187296 DQP = +1.289803 \r\n",
       "T00 ERR ...   Level =   16 PQP = +1.933786 DQP = +1.947617 \r\n",
-      "T00 ERR ... 2023-8-25 5:24:52 Diagonalized QP Hamiltonian  \r\n",
-      "T00 ERR ... 2023-8-25 5:24:52 GW calculation took 0.200952877 seconds.\r\n",
-      "T00 ERR ... 2023-8-25 5:24:52 Setup Full triplet hamiltonian \r\n",
-      "T00 ERR ... 2023-8-25 5:24:52 Davidson Solver using 2 threads.\r\n",
-      "T00 ERR ... 2023-8-25 5:24:52 Tolerance : 0.0001\r\n",
-      "T00 ERR ... 2023-8-25 5:24:52 DPR Correction\r\n",
-      "T00 ERR ... 2023-8-25 5:24:52 Matrix size : 120x120\r\n",
-      "T00 ERR ... 2023-8-25 5:24:52 iter\tSearch Space\tNorm\r\n",
-      "T00 ERR ... 2023-8-25 5:24:52    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:24:52    1           35 \t 1.41e-02 \t  0.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:24:52    2           50 \t 8.61e-04 \t 10.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:24:52    3           62 \t 2.81e-05 \t 100.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:24:52 Davidson converged after 3 iterations.\r\n",
-      "T00 ERR ... 2023-8-25 5:24:52-----------------------------------\r\n",
-      "T00 ERR ... 2023-8-25 5:24:52- Davidson ran for 0.011683378secs.\r\n",
-      "T00 ERR ... 2023-8-25 5:24:52-----------------------------------\r\n",
-      "T00 ERR ... 2023-8-25 5:24:52 Solved BSE for triplets \r\n",
+      "T00 ERR ... 2023-9-1 5:22:41 Diagonalized QP Hamiltonian  \r\n",
+      "T00 ERR ... 2023-9-1 5:22:41 GW calculation took 0.187178723 seconds.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:41 Setup Full triplet hamiltonian \r\n",
+      "T00 ERR ... 2023-9-1 5:22:41 Davidson Solver using 2 threads.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:41 Tolerance : 0.0001\r\n",
+      "T00 ERR ... 2023-9-1 5:22:41 DPR Correction\r\n",
+      "T00 ERR ... 2023-9-1 5:22:41 Matrix size : 120x120\r\n",
+      "T00 ERR ... 2023-9-1 5:22:41 iter\tSearch Space\tNorm\r\n",
+      "T00 ERR ... 2023-9-1 5:22:41    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:22:41    1           35 \t 1.41e-02 \t  0.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:22:41    2           50 \t 8.61e-04 \t 10.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:22:41    3           62 \t 2.81e-05 \t 100.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:22:41 Davidson converged after 3 iterations.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:41-----------------------------------\r\n",
+      "T00 ERR ... 2023-9-1 5:22:41- Davidson ran for 0.015281318secs.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:41-----------------------------------\r\n",
+      "T00 ERR ... 2023-9-1 5:22:41 Solved BSE for triplets \r\n",
       "T00 ERR ...   ====== triplet energies (eV) ====== \r\n",
       "T00 ERR ...   T =    1 Omega = +11.591622701921 eV  lamdba = +106.97 nm <FT> = +22.7934 <K_d> = -11.2018\r\n",
       "T00 ERR ...    \r\n",
@@ -15433,47 +15433,47 @@
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =    7 Omega = +13.942229649741 eV  lamdba = +88.94 nm <FT> = +22.3946 <K_d> = -8.4523\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =    8 Omega = +14.130018412425 eV  lamdba = +87.76 nm <FT> = +22.7319 <K_d> = -8.6019\r\n",
+      "T00 ERR ...   T =    8 Omega = +14.130018412426 eV  lamdba = +87.76 nm <FT> = +22.7319 <K_d> = -8.6019\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+1    : 72.1%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =    9 Omega = +14.226017803698 eV  lamdba = +87.16 nm <FT> = +22.8417 <K_d> = -8.6157\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   10 Omega = +14.373871220742 eV  lamdba = +86.27 nm <FT> = +22.8652 <K_d> = -8.4914\r\n",
+      "T00 ERR ...   T =   10 Omega = +14.373871220743 eV  lamdba = +86.27 nm <FT> = +22.8652 <K_d> = -8.4914\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+2    : 57.1%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ... 2023-8-25 5:24:52 Setup Full singlet hamiltonian \r\n",
-      "T00 ERR ... 2023-8-25 5:24:52 Davidson Solver using 2 threads.\r\n",
-      "T00 ERR ... 2023-8-25 5:24:52 Tolerance : 0.0001\r\n",
-      "T00 ERR ... 2023-8-25 5:24:52 DPR Correction\r\n",
-      "T00 ERR ... 2023-8-25 5:24:52 Matrix size : 120x120\r\n",
-      "T00 ERR ... 2023-8-25 5:24:52 iter\tSearch Space\tNorm\r\n",
-      "T00 ERR ... 2023-8-25 5:24:52    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:24:52    1           35 \t 1.29e-02 \t  0.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:24:52    2           50 \t 9.32e-04 \t 40.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:24:52    3           61 \t 3.38e-05 \t 100.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:24:52 Davidson converged after 3 iterations.\r\n",
-      "T00 ERR ... 2023-8-25 5:24:52-----------------------------------\r\n",
-      "T00 ERR ... 2023-8-25 5:24:52- Davidson ran for 0.012859597secs.\r\n",
-      "T00 ERR ... 2023-8-25 5:24:52-----------------------------------\r\n",
-      "T00 ERR ... 2023-8-25 5:24:52 Solved BSE for singlets \r\n",
+      "T00 ERR ... 2023-9-1 5:22:41 Setup Full singlet hamiltonian \r\n",
+      "T00 ERR ... 2023-9-1 5:22:41 Davidson Solver using 2 threads.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:41 Tolerance : 0.0001\r\n",
+      "T00 ERR ... 2023-9-1 5:22:41 DPR Correction\r\n",
+      "T00 ERR ... 2023-9-1 5:22:41 Matrix size : 120x120\r\n",
+      "T00 ERR ... 2023-9-1 5:22:41 iter\tSearch Space\tNorm\r\n",
+      "T00 ERR ... 2023-9-1 5:22:41    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:22:41    1           35 \t 1.29e-02 \t  0.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:22:41    2           50 \t 9.32e-04 \t 40.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:22:41    3           61 \t 3.38e-05 \t 100.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:22:41 Davidson converged after 3 iterations.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:41-----------------------------------\r\n",
+      "T00 ERR ... 2023-9-1 5:22:41- Davidson ran for 0.012444915secs.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:41-----------------------------------\r\n",
+      "T00 ERR ... 2023-9-1 5:22:41 Solved BSE for singlets \r\n",
       "T00 ERR ...   ====== singlet energies (eV) ====== \r\n",
       "T00 ERR ...   S =    1 Omega = +13.839021873090 eV  lamdba = +89.60 nm <FT> = +21.2209 <K_x> = +0.9784 <K_d> = -8.3602\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.5296 dy = -0.4114 dz = +0.3392 |d|^2 = +0.5647 f = +0.1915\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+0    : 98.7%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    2 Omega = +13.900473161880 eV  lamdba = +89.21 nm <FT> = +21.2941 <K_x> = +1.0297 <K_d> = -8.4233\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1930 dy = -0.6254 dz = -0.4737 |d|^2 = +0.6528 f = +0.2223\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1930 dy = +0.6254 dz = +0.4737 |d|^2 = +0.6528 f = +0.2223\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+0    : 97.0%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    3 Omega = +13.965874301220 eV  lamdba = +88.79 nm <FT> = +21.3569 <K_x> = +1.1849 <K_d> = -8.5759\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.6224 dy = -0.3166 dz = +0.6421 |d|^2 = +0.8999 f = +0.3079\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.6224 dy = +0.3166 dz = -0.6421 |d|^2 = +0.8999 f = +0.3079\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+0    : 97.5%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    4 Omega = +14.551521590708 eV  lamdba = +85.21 nm <FT> = +22.7172 <K_x> = +0.3379 <K_d> = -8.5036\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1697 dy = +0.0691 dz = -0.0427 |d|^2 = +0.0354 f = +0.0126\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+1    : 76.9%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =    5 Omega = +14.601199370555 eV  lamdba = +84.92 nm <FT> = +22.7829 <K_x> = +0.3222 <K_d> = -8.5039\r\n",
+      "T00 ERR ...   S =    5 Omega = +14.601199370556 eV  lamdba = +84.92 nm <FT> = +22.7829 <K_x> = +0.3222 <K_d> = -8.5039\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0465 dy = -0.1282 dz = -0.2142 |d|^2 = +0.0645 f = +0.0231\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+1    : 60.4%\r\n",
       "T00 ERR ... \r\n",
@@ -15484,53 +15484,53 @@
       "T00 ERR ...   S =    7 Omega = +14.990522848015 eV  lamdba = +82.72 nm <FT> = +22.8541 <K_x> = +0.7066 <K_d> = -8.5702\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0542 dy = -0.0870 dz = -0.0606 |d|^2 = +0.0142 f = +0.0052\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =    8 Omega = +15.014389990470 eV  lamdba = +82.59 nm <FT> = +22.9061 <K_x> = +0.6675 <K_d> = -8.5592\r\n",
+      "T00 ERR ...   S =    8 Omega = +15.014389990471 eV  lamdba = +82.59 nm <FT> = +22.9061 <K_x> = +0.6675 <K_d> = -8.5592\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0192 dy = -0.0442 dz = +0.0312 |d|^2 = +0.0033 f = +0.0012\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+3    : 70.2%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =    9 Omega = +15.999102976035 eV  lamdba = +77.50 nm <FT> = +23.1687 <K_x> = +2.1895 <K_d> = -9.3590\r\n",
+      "T00 ERR ...   S =    9 Omega = +15.999102976036 eV  lamdba = +77.50 nm <FT> = +23.1687 <K_x> = +2.1895 <K_d> = -9.3590\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.8962 dy = -0.8748 dz = +0.5851 |d|^2 = +1.9108 f = +0.7490\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+1    : 60.3%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   10 Omega = +16.031749344903 eV  lamdba = +77.35 nm <FT> = +23.2249 <K_x> = +2.2793 <K_d> = -9.4725\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.4357 dy = +1.0789 dz = +0.8320 |d|^2 = +2.0461 f = +0.8037\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:52 BSE calculation took 0.028121231 seconds.\r\n",
-      "T00 ERR ... 2023-8-25 5:24:52 GWBSE calculation finished \r\n",
+      "T00 ERR ... 2023-9-1 5:22:41 BSE calculation took 0.031260337 seconds.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:41 GWBSE calculation finished \r\n",
       "T00 ERR ... Next State is: s1\r\n",
-      "T00 ERR ... 2023-8-25 5:24:52 Evaluating polarregion 1\r\n",
-      "T00 ERR ... 2023-8-25 5:24:52 Evaluating interaction between polarregion 1 and qmregion 0\r\n",
+      "T00 ERR ... 2023-9-1 5:22:41 Evaluating polarregion 1\r\n",
+      "T00 ERR ... 2023-9-1 5:22:41 Evaluating interaction between polarregion 1 and qmregion 0\r\n",
       "T00 ERR ... Next State is: s1\r\n",
-      "T00 ERR ... 2023-8-25 5:24:52 Evaluating interaction between polarregion 1 and staticregion 2\r\n",
-      "T00 ERR ... 2023-8-25 5:24:52 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n",
-      "T00 ERR ... 2023-8-25 5:24:52 CG: #iterations: 3, estimated error: 4.09466171254e-05\r\n",
+      "T00 ERR ... 2023-9-1 5:22:41 Evaluating interaction between polarregion 1 and staticregion 2\r\n",
+      "T00 ERR ... 2023-9-1 5:22:41 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:41 CG: #iterations: 3, estimated error: 4.09466171215e-05\r\n",
       "T00 ERR ...   Total static energy [hrt]= 0.0009102654542\r\n",
       "T00 ERR ...   Total polar energy [hrt]= 0.0008027741751\r\n",
       "T00 ERR ...  Total energy [hrt]= 0.001713039629\r\n",
-      "T00 ERR ... 2023-8-25 5:24:52 Evaluating staticregion 2\r\n",
-      "T00 ERR ... 2023-8-25 5:24:52 Writing checkpoint to checkpoint_iter_6.hdf5\r\n",
-      "T00 ERR ...  Region:qmregion 0 is not converged deltaE=2.792139747e-05 RMS Dmat=0.001340916579 MaxDmat=0.007730807228\r\n",
-      "T00 ERR ... 2023-8-25 5:24:53 Region:polarregion 1 is converged deltaE=1.394087917e-05\r\n",
-      "T00 ERR ... 2023-8-25 5:24:53 --Total Energy all regions -39.72070933\r\n",
-      "T00 ERR ... 2023-8-25 5:24:53 --Inter Region SCF Iteration 7 of 50\r\n",
-      "T00 ERR ... 2023-8-25 5:24:53 Evaluating qmregion 0\r\n",
-      "T00 ERR ... 2023-8-25 5:24:53 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
-      "T00 ERR ... 2023-8-25 5:24:53 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
+      "T00 ERR ... 2023-9-1 5:22:41 Evaluating staticregion 2\r\n",
+      "T00 ERR ... 2023-9-1 5:22:41 Writing checkpoint to checkpoint_iter_6.hdf5\r\n",
+      "T00 ERR ...  Region:qmregion 0 is not converged deltaE=2.792139749e-05 RMS Dmat=0.001340916579 MaxDmat=0.007730807227\r\n",
+      "T00 ERR ... 2023-9-1 5:22:42 Region:polarregion 1 is converged deltaE=1.394087917e-05\r\n",
+      "T00 ERR ... 2023-9-1 5:22:42 --Total Energy all regions -39.72070933\r\n",
+      "T00 ERR ... 2023-9-1 5:22:42 --Inter Region SCF Iteration 7 of 50\r\n",
+      "T00 ERR ... 2023-9-1 5:22:42 Evaluating qmregion 0\r\n",
+      "T00 ERR ... 2023-9-1 5:22:42 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
+      "T00 ERR ... 2023-9-1 5:22:42 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
       "T00 ERR ... Running DFT calculation\r\n",
-      "T00 ERR ... 2023-8-25 5:24:53 Using 2 threads\r\n",
-      "T00 ERR ... 2023-8-25 5:24:53 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2023-9-1 5:22:42 Using 2 threads\r\n",
+      "T00 ERR ... 2023-9-1 5:22:42 Using native Eigen implementation, no BLAS overload \r\n",
       "T00 ERR ...  Molecule Coordinates [A] \r\n",
       "T00 ERR ...   C   +30.3000 +1.2704 +5.5205\r\n",
       "T00 ERR ...   H   +31.2392 +1.4802 +6.0301\r\n",
       "T00 ERR ...   H   +30.4910 +0.6554 +4.6433\r\n",
       "T00 ERR ...   H   +29.8500 +2.2100 +5.2100\r\n",
       "T00 ERR ...   H   +29.6200 +0.7500 +6.2000\r\n",
-      "T00 ERR ... 2023-8-25 5:24:53 Loaded DFT Basis Set 3-21G with 17 functions\r\n",
-      "T00 ERR ... 2023-8-25 5:24:53 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
-      "T00 ERR ... 2023-8-25 5:24:53 Total number of electrons: 10\r\n",
-      "T00 ERR ... 2023-8-25 5:24:53 Smallest value of AOOverlap matrix is 0.03364074275\r\n",
-      "T00 ERR ... 2023-8-25 5:24:53 Removed 0 basisfunction from inverse overlap matrix\r\n",
-      "T00 ERR ... 2023-8-25 5:24:53 Convergence Options:\r\n",
+      "T00 ERR ... 2023-9-1 5:22:42 Loaded DFT Basis Set 3-21G with 17 functions\r\n",
+      "T00 ERR ... 2023-9-1 5:22:42 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
+      "T00 ERR ... 2023-9-1 5:22:42 Total number of electrons: 10\r\n",
+      "T00 ERR ... 2023-9-1 5:22:42 Smallest value of AOOverlap matrix is 0.03364074275\r\n",
+      "T00 ERR ... 2023-9-1 5:22:42 Removed 0 basisfunction from inverse overlap matrix\r\n",
+      "T00 ERR ... 2023-9-1 5:22:42 Convergence Options:\r\n",
       "T00 ERR ... \t\t Delta E [Ha]: 1e-07\r\n",
       "T00 ERR ... \t\t DIIS max error: 1e-07\r\n",
       "T00 ERR ... \t\t DIIS histlength: 20\r\n",
@@ -15540,10 +15540,10 @@
       "T00 ERR ... \t\t Levelshift[Ha]: 0\r\n",
       "T00 ERR ... \t\t Levelshift end: 0.2\r\n",
       "T00 ERR ... \t\t Mixing Parameter alpha: 0.7\r\n",
-      "T00 ERR ... 2023-8-25 5:24:53 Setup invariant parts of Electron Repulsion integrals \r\n",
-      "T00 ERR ... 2023-8-25 5:24:53 Constructed independent particle hamiltonian \r\n",
-      "T00 ERR ... 2023-8-25 5:24:53 Nuclear Repulsion Energy is 13.4434088\r\n",
-      "T00 ERR ... 2023-8-25 5:24:53 1350 External sites\r\n",
+      "T00 ERR ... 2023-9-1 5:22:42 Setup invariant parts of Electron Repulsion integrals \r\n",
+      "T00 ERR ... 2023-9-1 5:22:42 Constructed independent particle hamiltonian \r\n",
+      "T00 ERR ... 2023-9-1 5:22:42 Nuclear Repulsion Energy is 13.4434088\r\n",
+      "T00 ERR ... 2023-9-1 5:22:42 1350 External sites\r\n",
       "T00 ERR ...  Name      Coordinates[a0]     charge[e]         dipole[e*a0]    \r\n",
       "T00 ERR ...   C   +63.8902 +7.9543 +11.0171   -0.3282   +0.0089 +0.0010 -0.0060\r\n",
       "T00 ERR ...   H   +62.3892 +6.5470 +10.9796   +0.0824   +0.0094 +0.0028 -0.0001\r\n",
@@ -15597,78 +15597,78 @@
       "T00 ERR ...   H   +63.3627 +17.1020 +18.3492   +0.0819   -0.0014 -0.0005 +0.0014\r\n",
       "T00 ERR ...               ... (1300 sites not displayed)\r\n",
       "\r\n",
-      "T00 ERR ... 2023-8-25 5:24:53 Filled DFT external multipole potential matrix\r\n",
-      "T00 ERR ... 2023-8-25 5:24:53 Nuclei-external site interaction energy 0.0204347161\r\n",
-      "T00 ERR ... 2023-8-25 5:24:53 Using hybrid functional with alpha=0.25\r\n",
-      "T00 ERR ... 2023-8-25 5:24:53 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
-      "T00 ERR ... 2023-8-25 5:24:53 Setup Initial Guess using: atom\r\n",
-      "T00 ERR ... 2023-8-25 5:24:53 Calculating atom density for Cadding at \r\n",
+      "T00 ERR ... 2023-9-1 5:22:42 Filled DFT external multipole potential matrix\r\n",
+      "T00 ERR ... 2023-9-1 5:22:42 Nuclei-external site interaction energy 0.0204347161\r\n",
+      "T00 ERR ... 2023-9-1 5:22:42 Using hybrid functional with alpha=0.25\r\n",
+      "T00 ERR ... 2023-9-1 5:22:42 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
+      "T00 ERR ... 2023-9-1 5:22:42 Setup Initial Guess using: atom\r\n",
+      "T00 ERR ... 2023-9-1 5:22:42 Calculating atom density for Cadding at \r\n",
       " position\r\n",
       "\r\n",
-      "T00 ERR ... 2023-8-25 5:24:54 Calculating atom density for Hadding at \r\n",
+      "T00 ERR ... 2023-9-1 5:22:43 Calculating atom density for Hadding at \r\n",
       " position\r\n",
       "\r\n",
-      "T00 ERR ... 2023-8-25 5:24:54 STARTING SCF cycle\r\n",
+      "T00 ERR ... 2023-9-1 5:22:43 STARTING SCF cycle\r\n",
       "T00 ERR ...  --------------------------------------------------------------------------\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:54 Iteration 1 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:54 Total Energy -40.1456786595\r\n",
-      "T00 ERR ... 2023-8-25 5:24:54 DIIs error 0.219656579317\r\n",
-      "T00 ERR ... 2023-8-25 5:24:54 Delta Etot 0\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:54 Iteration 2 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:54 Total Energy -40.1815970641\r\n",
-      "T00 ERR ... 2023-8-25 5:24:54 DIIs error 0.128764124506\r\n",
-      "T00 ERR ... 2023-8-25 5:24:54 Delta Etot -0.0359184046258\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:54 Iteration 3 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:54 Total Energy -40.1980712894\r\n",
-      "T00 ERR ... 2023-8-25 5:24:54 DIIs error 0.079338060238\r\n",
-      "T00 ERR ... 2023-8-25 5:24:54 Delta Etot -0.0164742252933\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:54 Iteration 4 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:54 Total Energy -40.2287320064\r\n",
-      "T00 ERR ... 2023-8-25 5:24:54 DIIs error 0.0296189713791\r\n",
-      "T00 ERR ... 2023-8-25 5:24:54 Delta Etot -0.0306607169967\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:54 Iteration 5 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:55 Total Energy -40.2286241232\r\n",
-      "T00 ERR ... 2023-8-25 5:24:55 DIIs error 0.0311990138352\r\n",
-      "T00 ERR ... 2023-8-25 5:24:55 Delta Etot 0.00010788317428\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:55 Iteration 6 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:55 Total Energy -40.2309754546\r\n",
-      "T00 ERR ... 2023-8-25 5:24:55 DIIs error 0.00031895265482\r\n",
-      "T00 ERR ... 2023-8-25 5:24:55 Delta Etot -0.00235133140113\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:55 Iteration 7 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:55 Total Energy -40.2309757095\r\n",
-      "T00 ERR ... 2023-8-25 5:24:55 DIIs error 2.04390221332e-05\r\n",
-      "T00 ERR ... 2023-8-25 5:24:55 Delta Etot -2.54900740515e-07\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:55 Iteration 8 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:55 Total Energy -40.2309757098\r\n",
-      "T00 ERR ... 2023-8-25 5:24:55 DIIs error 1.08213101778e-05\r\n",
-      "T00 ERR ... 2023-8-25 5:24:55 Delta Etot -2.4324720016e-10\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:55 Iteration 9 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:55 Total Energy -40.2309757102\r\n",
-      "T00 ERR ... 2023-8-25 5:24:55 DIIs error 3.48776079548e-06\r\n",
-      "T00 ERR ... 2023-8-25 5:24:55 Delta Etot -3.89377419197e-10\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:55 Iteration 10 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:55 Total Energy -40.2309757102\r\n",
-      "T00 ERR ... 2023-8-25 5:24:55 DIIs error 9.08746746669e-07\r\n",
-      "T00 ERR ... 2023-8-25 5:24:55 Delta Etot -4.49915660283e-11\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:55 Iteration 11 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:55 Total Energy -40.2309757102\r\n",
-      "T00 ERR ... 2023-8-25 5:24:55 DIIs error 1.36399768542e-09\r\n",
-      "T00 ERR ... 2023-8-25 5:24:55 Delta Etot -2.95585778076e-12\r\n",
-      "T00 ERR ... 2023-8-25 5:24:55 Total Energy has converged to -2.95585778e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36399769e-09\r\n",
-      "T00 ERR ... 2023-8-25 5:24:55 Final Single Point Energy -40.2309757102 Ha\r\n",
-      "T00 ERR ... 2023-8-25 5:24:55 Final Local Exc contribution -5.18429667271 Ha\r\n",
-      "T00 ERR ... 2023-8-25 5:24:55 Final Non Local Ex contribution -1.63926630408 Ha\r\n",
+      "T00 ERR ... 2023-9-1 5:22:43 Iteration 1 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:43 Total Energy -40.1456786595\r\n",
+      "T00 ERR ... 2023-9-1 5:22:43 DIIs error 0.219656579317\r\n",
+      "T00 ERR ... 2023-9-1 5:22:43 Delta Etot 0\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:43 Iteration 2 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:43 Total Energy -40.1815970641\r\n",
+      "T00 ERR ... 2023-9-1 5:22:43 DIIs error 0.128764124506\r\n",
+      "T00 ERR ... 2023-9-1 5:22:43 Delta Etot -0.0359184046258\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:43 Iteration 3 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:43 Total Energy -40.1980712894\r\n",
+      "T00 ERR ... 2023-9-1 5:22:43 DIIs error 0.079338060238\r\n",
+      "T00 ERR ... 2023-9-1 5:22:43 Delta Etot -0.0164742252934\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:43 Iteration 4 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:43 Total Energy -40.2287320064\r\n",
+      "T00 ERR ... 2023-9-1 5:22:43 DIIs error 0.0296189713791\r\n",
+      "T00 ERR ... 2023-9-1 5:22:43 Delta Etot -0.0306607169966\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:43 Iteration 5 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:43 Total Energy -40.2286241232\r\n",
+      "T00 ERR ... 2023-9-1 5:22:43 DIIs error 0.0311990138352\r\n",
+      "T00 ERR ... 2023-9-1 5:22:43 Delta Etot 0.000107883174323\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:43 Iteration 6 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:44 Total Energy -40.2309754546\r\n",
+      "T00 ERR ... 2023-9-1 5:22:44 DIIs error 0.000318952654841\r\n",
+      "T00 ERR ... 2023-9-1 5:22:44 Delta Etot -0.00235133140115\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:44 Iteration 7 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:44 Total Energy -40.2309757095\r\n",
+      "T00 ERR ... 2023-9-1 5:22:44 DIIs error 2.04390221364e-05\r\n",
+      "T00 ERR ... 2023-9-1 5:22:44 Delta Etot -2.54900712093e-07\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:44 Iteration 8 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:44 Total Energy -40.2309757098\r\n",
+      "T00 ERR ... 2023-9-1 5:22:44 DIIs error 1.08213101812e-05\r\n",
+      "T00 ERR ... 2023-9-1 5:22:44 Delta Etot -2.43261411015e-10\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:44 Iteration 9 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:44 Total Energy -40.2309757102\r\n",
+      "T00 ERR ... 2023-9-1 5:22:44 DIIs error 3.48776078849e-06\r\n",
+      "T00 ERR ... 2023-9-1 5:22:44 Delta Etot -3.89391630051e-10\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:44 Iteration 10 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:44 Total Energy -40.2309757102\r\n",
+      "T00 ERR ... 2023-9-1 5:22:44 DIIs error 9.08746730954e-07\r\n",
+      "T00 ERR ... 2023-9-1 5:22:44 Delta Etot -4.49986714557e-11\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:44 Iteration 11 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:44 Total Energy -40.2309757102\r\n",
+      "T00 ERR ... 2023-9-1 5:22:44 DIIs error 1.36400581557e-09\r\n",
+      "T00 ERR ... 2023-9-1 5:22:44 Delta Etot -2.99138491755e-12\r\n",
+      "T00 ERR ... 2023-9-1 5:22:44 Total Energy has converged to -2.99138492e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36400582e-09\r\n",
+      "T00 ERR ... 2023-9-1 5:22:44 Final Single Point Energy -40.2309757102 Ha\r\n",
+      "T00 ERR ... 2023-9-1 5:22:44 Final Local Exc contribution -5.18429667271 Ha\r\n",
+      "T00 ERR ... 2023-9-1 5:22:44 Final Non Local Ex contribution -1.63926630408 Ha\r\n",
       "T00 ERR ...   Orbital energies: \r\n",
       "T00 ERR ...   index occupation energy(Hartree) \r\n",
       "T00 ERR ...      0      2   -10.1479503288\r\n",
@@ -15688,17 +15688,17 @@
       "T00 ERR ...     14      0   +1.0904089753\r\n",
       "T00 ERR ...     15      0   +1.0921192259\r\n",
       "T00 ERR ...     16      0   +1.7121060048\r\n",
-      "T00 ERR ... 2023-8-25 5:24:55 Electric Dipole is[e*bohr]:\r\n",
-      "\t\t dx=0.019166430632\r\n",
+      "T00 ERR ... 2023-9-1 5:22:44 Electric Dipole is[e*bohr]:\r\n",
+      "\t\t dx=0.0191664306319\r\n",
       "\t\t dy=0.0353304094202\r\n",
       "\t\t dz=-0.014266790291\r\n",
       "T00 ERR ... Writing result to temp.orb\r\n",
-      "T00 ERR ... 2023-8-25 5:24:55 DFT calculation took 2.781248958 seconds.\r\n",
-      "T00 ERR ... 2023-8-25 5:24:55 RPA level range [0:16]\r\n",
-      "T00 ERR ... 2023-8-25 5:24:55 GW  level range [0:16]\r\n",
-      "T00 ERR ... 2023-8-25 5:24:55 BSE level range occ[0:4]  virt[5:16]\r\n",
+      "T00 ERR ... 2023-9-1 5:22:44 DFT calculation took 2.632985641 seconds.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:44 RPA level range [0:16]\r\n",
+      "T00 ERR ... 2023-9-1 5:22:44 GW  level range [0:16]\r\n",
+      "T00 ERR ... 2023-9-1 5:22:44 BSE level range occ[0:4]  virt[5:16]\r\n",
       "T00 ERR ...  BSE type: full\r\n",
-      "T00 ERR ... 2023-8-25 5:24:55 BSE Hamiltonian has size 120x120\r\n",
+      "T00 ERR ... 2023-9-1 5:22:44 BSE Hamiltonian has size 120x120\r\n",
       "T00 ERR ...  BSE without Hqp offdiagonal elements\r\n",
       "T00 ERR ...  Running GW as: G0W0\r\n",
       "T00 ERR ...  qp_sc_limit [Hartree]: 1e-05\r\n",
@@ -15713,26 +15713,26 @@
       "T00 ERR ...  QP solver: grid\r\n",
       "T00 ERR ...  QP grid steps: 1001\r\n",
       "T00 ERR ...  QP grid spacing: 0.001\r\n",
-      "T00 ERR ... 2023-8-25 5:24:55 Using 2 threads\r\n",
-      "T00 ERR ... 2023-8-25 5:24:55 Using native Eigen implementation, no BLAS overload \r\n",
-      "T00 ERR ... 2023-8-25 5:24:55 Molecule Coordinates [A] \r\n",
+      "T00 ERR ... 2023-9-1 5:22:44 Using 2 threads\r\n",
+      "T00 ERR ... 2023-9-1 5:22:44 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2023-9-1 5:22:44 Molecule Coordinates [A] \r\n",
       "T00 ERR ...     0    C   30.3000 1.2704 5.5205\r\n",
       "T00 ERR ...     1    H   31.2392 1.4802 6.0301\r\n",
       "T00 ERR ...     2    H   30.4910 0.6554 4.6433\r\n",
       "T00 ERR ...     3    H   29.8500 2.2100 5.2100\r\n",
       "T00 ERR ...     4    H   29.6200 0.7500 6.2000\r\n",
-      "T00 ERR ... 2023-8-25 5:24:55 DFT data was created by xtp\r\n",
-      "T00 ERR ... 2023-8-25 5:24:55 Loaded DFT Basis Set 3-21G\r\n",
-      "T00 ERR ... 2023-8-25 5:24:55 Filled DFT Basis of size 17\r\n",
-      "T00 ERR ... 2023-8-25 5:24:55 Loaded Auxbasis Set aux-def2-svp\r\n",
-      "T00 ERR ... 2023-8-25 5:24:55 Filled Auxbasis of size 104\r\n",
-      "T00 ERR ... 2023-8-25 5:24:55 Calculating Mmn_beta (3-center-repulsion x orbitals)  \r\n",
-      "T00 ERR ... 2023-8-25 5:24:55 Calculated Mmn_beta (3-center-repulsion x orbitals)  \r\n",
-      "T00 ERR ... 2023-8-25 5:24:55 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH\r\n",
-      "T00 ERR ... 2023-8-25 5:24:56 Set hybrid exchange factor: 0.25\r\n",
-      "T00 ERR ... 2023-8-25 5:24:56 Calculated exchange-correlation expectation values \r\n",
-      "T00 ERR ... 2023-8-25 5:24:56 Calculated Hartree exchange contribution\r\n",
-      "T00 ERR ... 2023-8-25 5:24:56 Scissor shifting DFT energies by: 0 Hrt\r\n",
+      "T00 ERR ... 2023-9-1 5:22:44 DFT data was created by xtp\r\n",
+      "T00 ERR ... 2023-9-1 5:22:44 Loaded DFT Basis Set 3-21G\r\n",
+      "T00 ERR ... 2023-9-1 5:22:44 Filled DFT Basis of size 17\r\n",
+      "T00 ERR ... 2023-9-1 5:22:44 Loaded Auxbasis Set aux-def2-svp\r\n",
+      "T00 ERR ... 2023-9-1 5:22:44 Filled Auxbasis of size 104\r\n",
+      "T00 ERR ... 2023-9-1 5:22:44 Calculating Mmn_beta (3-center-repulsion x orbitals)  \r\n",
+      "T00 ERR ... 2023-9-1 5:22:44 Calculated Mmn_beta (3-center-repulsion x orbitals)  \r\n",
+      "T00 ERR ... 2023-9-1 5:22:44 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH\r\n",
+      "T00 ERR ... 2023-9-1 5:22:44 Set hybrid exchange factor: 0.25\r\n",
+      "T00 ERR ... 2023-9-1 5:22:44 Calculated exchange-correlation expectation values \r\n",
+      "T00 ERR ... 2023-9-1 5:22:44 Calculated Hartree exchange contribution\r\n",
+      "T00 ERR ... 2023-9-1 5:22:44 Scissor shifting DFT energies by: 0 Hrt\r\n",
       "T00 ERR ...   ====== Perturbative quasiparticle energies (Hartree) ====== \r\n",
       "T00 ERR ...    DeltaHLGap = +0.215513 Hartree\r\n",
       "T00 ERR ...   Level =    0 DFT = -10.1480 VXC = -1.7031 S-X = -2.6689 S-C = +0.5631 GWA = -10.5506\r\n",
@@ -15752,8 +15752,8 @@
       "T00 ERR ...   Level =   14 DFT = +1.0904 VXC = -0.3953 S-X = -0.1271 S-C = -0.1730 GWA = +1.1857\r\n",
       "T00 ERR ...   Level =   15 DFT = +1.0921 VXC = -0.3946 S-X = -0.1268 S-C = -0.1726 GWA = +1.1873\r\n",
       "T00 ERR ...   Level =   16 DFT = +1.7121 VXC = -0.3559 S-X = -0.1045 S-C = -0.0297 GWA = +1.9338\r\n",
-      "T00 ERR ... 2023-8-25 5:24:56 Calculated offdiagonal part of Sigma  \r\n",
-      "T00 ERR ... 2023-8-25 5:24:56 Full quasiparticle Hamiltonian  \r\n",
+      "T00 ERR ... 2023-9-1 5:22:44 Calculated offdiagonal part of Sigma  \r\n",
+      "T00 ERR ... 2023-9-1 5:22:44 Full quasiparticle Hamiltonian  \r\n",
       "T00 ERR ...   ====== Diagonalized quasiparticle energies (Hartree) ====== \r\n",
       "T00 ERR ...   Level =    0 PQP = -10.550600 DQP = -10.550785 \r\n",
       "T00 ERR ...   Level =    1 PQP = -0.824114 DQP = -0.824558 \r\n",
@@ -15772,25 +15772,25 @@
       "T00 ERR ...   Level =   14 PQP = +1.185697 DQP = +1.191519 \r\n",
       "T00 ERR ...   Level =   15 PQP = +1.187298 DQP = +1.289809 \r\n",
       "T00 ERR ...   Level =   16 PQP = +1.933787 DQP = +1.947618 \r\n",
-      "T00 ERR ... 2023-8-25 5:24:56 Diagonalized QP Hamiltonian  \r\n",
-      "T00 ERR ... 2023-8-25 5:24:56 GW calculation took 0.201227819 seconds.\r\n",
-      "T00 ERR ... 2023-8-25 5:24:56 Setup Full triplet hamiltonian \r\n",
-      "T00 ERR ... 2023-8-25 5:24:56 Davidson Solver using 2 threads.\r\n",
-      "T00 ERR ... 2023-8-25 5:24:56 Tolerance : 0.0001\r\n",
-      "T00 ERR ... 2023-8-25 5:24:56 DPR Correction\r\n",
-      "T00 ERR ... 2023-8-25 5:24:56 Matrix size : 120x120\r\n",
-      "T00 ERR ... 2023-8-25 5:24:56 iter\tSearch Space\tNorm\r\n",
-      "T00 ERR ... 2023-8-25 5:24:56    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:24:56    1           35 \t 1.41e-02 \t  0.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:24:56    2           50 \t 8.60e-04 \t 10.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:24:56    3           62 \t 2.81e-05 \t 100.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:24:56 Davidson converged after 3 iterations.\r\n",
-      "T00 ERR ... 2023-8-25 5:24:56-----------------------------------\r\n",
-      "T00 ERR ... 2023-8-25 5:24:56- Davidson ran for 0.011974697secs.\r\n",
-      "T00 ERR ... 2023-8-25 5:24:56-----------------------------------\r\n",
-      "T00 ERR ... 2023-8-25 5:24:56 Solved BSE for triplets \r\n",
+      "T00 ERR ... 2023-9-1 5:22:44 Diagonalized QP Hamiltonian  \r\n",
+      "T00 ERR ... 2023-9-1 5:22:44 GW calculation took 0.186602422 seconds.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:44 Setup Full triplet hamiltonian \r\n",
+      "T00 ERR ... 2023-9-1 5:22:44 Davidson Solver using 2 threads.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:44 Tolerance : 0.0001\r\n",
+      "T00 ERR ... 2023-9-1 5:22:44 DPR Correction\r\n",
+      "T00 ERR ... 2023-9-1 5:22:44 Matrix size : 120x120\r\n",
+      "T00 ERR ... 2023-9-1 5:22:44 iter\tSearch Space\tNorm\r\n",
+      "T00 ERR ... 2023-9-1 5:22:44    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:22:44    1           35 \t 1.41e-02 \t  0.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:22:44    2           50 \t 8.60e-04 \t 10.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:22:44    3           62 \t 2.81e-05 \t 100.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:22:44 Davidson converged after 3 iterations.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:44-----------------------------------\r\n",
+      "T00 ERR ... 2023-9-1 5:22:44- Davidson ran for 0.011535914secs.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:44-----------------------------------\r\n",
+      "T00 ERR ... 2023-9-1 5:22:44 Solved BSE for triplets \r\n",
       "T00 ERR ...   ====== triplet energies (eV) ====== \r\n",
-      "T00 ERR ...   T =    1 Omega = +11.590948138084 eV  lamdba = +106.98 nm <FT> = +22.7914 <K_d> = -11.2005\r\n",
+      "T00 ERR ...   T =    1 Omega = +11.590948138085 eV  lamdba = +106.98 nm <FT> = +22.7914 <K_d> = -11.2005\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =    2 Omega = +11.768297558566 eV  lamdba = +105.37 nm <FT> = +22.9504 <K_d> = -11.1822\r\n",
       "T00 ERR ...    \r\n",
@@ -15802,106 +15802,106 @@
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =    6 Omega = +13.750832863130 eV  lamdba = +90.18 nm <FT> = +22.2956 <K_d> = -8.5448\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =    7 Omega = +13.942847602718 eV  lamdba = +88.93 nm <FT> = +22.3950 <K_d> = -8.4521\r\n",
+      "T00 ERR ...   T =    7 Omega = +13.942847602719 eV  lamdba = +88.93 nm <FT> = +22.3950 <K_d> = -8.4521\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =    8 Omega = +14.129792949683 eV  lamdba = +87.76 nm <FT> = +22.7316 <K_d> = -8.6018\r\n",
+      "T00 ERR ...   T =    8 Omega = +14.129792949684 eV  lamdba = +87.76 nm <FT> = +22.7316 <K_d> = -8.6018\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+1    : 72.0%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =    9 Omega = +14.226230404708 eV  lamdba = +87.16 nm <FT> = +22.8418 <K_d> = -8.6155\r\n",
+      "T00 ERR ...   T =    9 Omega = +14.226230404709 eV  lamdba = +87.16 nm <FT> = +22.8418 <K_d> = -8.6155\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   10 Omega = +14.374359431945 eV  lamdba = +86.26 nm <FT> = +22.8657 <K_d> = -8.4913\r\n",
+      "T00 ERR ...   T =   10 Omega = +14.374359431946 eV  lamdba = +86.26 nm <FT> = +22.8657 <K_d> = -8.4913\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+2    : 56.5%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ... 2023-8-25 5:24:56 Setup Full singlet hamiltonian \r\n",
-      "T00 ERR ... 2023-8-25 5:24:56 Davidson Solver using 2 threads.\r\n",
-      "T00 ERR ... 2023-8-25 5:24:56 Tolerance : 0.0001\r\n",
-      "T00 ERR ... 2023-8-25 5:24:56 DPR Correction\r\n",
-      "T00 ERR ... 2023-8-25 5:24:56 Matrix size : 120x120\r\n",
-      "T00 ERR ... 2023-8-25 5:24:56 iter\tSearch Space\tNorm\r\n",
-      "T00 ERR ... 2023-8-25 5:24:56    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:24:56    1           35 \t 1.29e-02 \t  0.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:24:56    2           50 \t 9.32e-04 \t 40.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:24:56    3           61 \t 3.38e-05 \t 100.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:24:56 Davidson converged after 3 iterations.\r\n",
-      "T00 ERR ... 2023-8-25 5:24:56-----------------------------------\r\n",
-      "T00 ERR ... 2023-8-25 5:24:56- Davidson ran for 0.018568106secs.\r\n",
-      "T00 ERR ... 2023-8-25 5:24:56-----------------------------------\r\n",
-      "T00 ERR ... 2023-8-25 5:24:56 Solved BSE for singlets \r\n",
+      "T00 ERR ... 2023-9-1 5:22:44 Setup Full singlet hamiltonian \r\n",
+      "T00 ERR ... 2023-9-1 5:22:44 Davidson Solver using 2 threads.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:44 Tolerance : 0.0001\r\n",
+      "T00 ERR ... 2023-9-1 5:22:44 DPR Correction\r\n",
+      "T00 ERR ... 2023-9-1 5:22:44 Matrix size : 120x120\r\n",
+      "T00 ERR ... 2023-9-1 5:22:44 iter\tSearch Space\tNorm\r\n",
+      "T00 ERR ... 2023-9-1 5:22:44    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:22:44    1           35 \t 1.29e-02 \t  0.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:22:44    2           50 \t 9.32e-04 \t 40.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:22:44    3           61 \t 3.38e-05 \t 100.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:22:44 Davidson converged after 3 iterations.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:44-----------------------------------\r\n",
+      "T00 ERR ... 2023-9-1 5:22:44- Davidson ran for 0.012391815secs.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:44-----------------------------------\r\n",
+      "T00 ERR ... 2023-9-1 5:22:44 Solved BSE for singlets \r\n",
       "T00 ERR ...   ====== singlet energies (eV) ====== \r\n",
       "T00 ERR ...   S =    1 Omega = +13.838742603869 eV  lamdba = +89.60 nm <FT> = +21.2209 <K_x> = +0.9779 <K_d> = -8.3600\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.5300 dy = +0.4100 dz = -0.3395 |d|^2 = +0.5642 f = +0.1913\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+0    : 98.7%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    2 Omega = +13.900151419310 eV  lamdba = +89.21 nm <FT> = +21.2940 <K_x> = +1.0291 <K_d> = -8.4230\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1910 dy = +0.6256 dz = +0.4733 |d|^2 = +0.6519 f = +0.2220\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1910 dy = -0.6256 dz = -0.4733 |d|^2 = +0.6519 f = +0.2220\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+0    : 97.0%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    3 Omega = +13.966090966324 eV  lamdba = +88.79 nm <FT> = +21.3572 <K_x> = +1.1855 <K_d> = -8.5766\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.6224 dy = +0.3180 dz = -0.6421 |d|^2 = +0.9008 f = +0.3082\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.6224 dy = -0.3180 dz = +0.6421 |d|^2 = +0.9008 f = +0.3082\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+0    : 97.5%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =    4 Omega = +14.551305432774 eV  lamdba = +85.22 nm <FT> = +22.7166 <K_x> = +0.3384 <K_d> = -8.5037\r\n",
+      "T00 ERR ...   S =    4 Omega = +14.551305432775 eV  lamdba = +85.22 nm <FT> = +22.7166 <K_x> = +0.3384 <K_d> = -8.5037\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1701 dy = -0.0698 dz = +0.0436 |d|^2 = +0.0357 f = +0.0127\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+1    : 76.9%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =    5 Omega = +14.601181237014 eV  lamdba = +84.92 nm <FT> = +22.7825 <K_x> = +0.3228 <K_d> = -8.5041\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0462 dy = -0.1289 dz = -0.2153 |d|^2 = +0.0651 f = +0.0233\r\n",
+      "T00 ERR ...   S =    5 Omega = +14.601181237015 eV  lamdba = +84.92 nm <FT> = +22.7825 <K_x> = +0.3228 <K_d> = -8.5041\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0462 dy = +0.1289 dz = +0.2153 |d|^2 = +0.0651 f = +0.0233\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+1    : 60.5%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =    6 Omega = +14.637336086246 eV  lamdba = +84.71 nm <FT> = +22.8479 <K_x> = +0.2778 <K_d> = -8.4884\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1204 dy = +0.0272 dz = -0.0826 |d|^2 = +0.0221 f = +0.0079\r\n",
+      "T00 ERR ...   S =    6 Omega = +14.637336086247 eV  lamdba = +84.71 nm <FT> = +22.8479 <K_x> = +0.2778 <K_d> = -8.4884\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1204 dy = -0.0272 dz = +0.0826 |d|^2 = +0.0221 f = +0.0079\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+2    : 55.7%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =    7 Omega = +14.990679940380 eV  lamdba = +82.72 nm <FT> = +22.8543 <K_x> = +0.7066 <K_d> = -8.5702\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0541 dy = -0.0875 dz = -0.0599 |d|^2 = +0.0142 f = +0.0052\r\n",
+      "T00 ERR ...   S =    7 Omega = +14.990679940381 eV  lamdba = +82.72 nm <FT> = +22.8543 <K_x> = +0.7066 <K_d> = -8.5702\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0541 dy = +0.0875 dz = +0.0599 |d|^2 = +0.0142 f = +0.0052\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =    8 Omega = +15.014630558861 eV  lamdba = +82.59 nm <FT> = +22.9065 <K_x> = +0.6672 <K_d> = -8.5591\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0184 dy = +0.0440 dz = -0.0307 |d|^2 = +0.0032 f = +0.0012\r\n",
+      "T00 ERR ...   S =    8 Omega = +15.014630558862 eV  lamdba = +82.59 nm <FT> = +22.9065 <K_x> = +0.6672 <K_d> = -8.5591\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0184 dy = -0.0440 dz = +0.0307 |d|^2 = +0.0032 f = +0.0012\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+3    : 70.4%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =    9 Omega = +15.999045045050 eV  lamdba = +77.50 nm <FT> = +23.1685 <K_x> = +2.1889 <K_d> = -9.3583\r\n",
+      "T00 ERR ...   S =    9 Omega = +15.999045045051 eV  lamdba = +77.50 nm <FT> = +23.1685 <K_x> = +2.1889 <K_d> = -9.3583\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.8950 dy = -0.8747 dz = +0.5864 |d|^2 = +1.9100 f = +0.7487\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+1    : 60.4%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   10 Omega = +16.031795871956 eV  lamdba = +77.35 nm <FT> = +23.2251 <K_x> = +2.2796 <K_d> = -9.4728\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.4390 dy = +1.0806 dz = +0.8282 |d|^2 = +2.0464 f = +0.8038\r\n",
+      "T00 ERR ...   S =   10 Omega = +16.031795871957 eV  lamdba = +77.35 nm <FT> = +23.2251 <K_x> = +2.2796 <K_d> = -9.4728\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.4390 dy = -1.0806 dz = -0.8282 |d|^2 = +2.0464 f = +0.8038\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:56 BSE calculation took 0.034187964 seconds.\r\n",
-      "T00 ERR ... 2023-8-25 5:24:56 GWBSE calculation finished \r\n",
+      "T00 ERR ... 2023-9-1 5:22:44 BSE calculation took 0.027569633 seconds.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:44 GWBSE calculation finished \r\n",
       "T00 ERR ... Next State is: s1\r\n",
-      "T00 ERR ... 2023-8-25 5:24:56 Evaluating polarregion 1\r\n",
-      "T00 ERR ... 2023-8-25 5:24:56 Evaluating interaction between polarregion 1 and qmregion 0\r\n",
+      "T00 ERR ... 2023-9-1 5:22:44 Evaluating polarregion 1\r\n",
+      "T00 ERR ... 2023-9-1 5:22:44 Evaluating interaction between polarregion 1 and qmregion 0\r\n",
       "T00 ERR ... Next State is: s1\r\n",
-      "T00 ERR ... 2023-8-25 5:24:56 Evaluating interaction between polarregion 1 and staticregion 2\r\n",
-      "T00 ERR ... 2023-8-25 5:24:56 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n",
-      "T00 ERR ... 2023-8-25 5:24:56 CG: #iterations: 3, estimated error: 2.04896588892e-05\r\n",
+      "T00 ERR ... 2023-9-1 5:22:45 Evaluating interaction between polarregion 1 and staticregion 2\r\n",
+      "T00 ERR ... 2023-9-1 5:22:45 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:45 CG: #iterations: 3, estimated error: 2.04896588884e-05\r\n",
       "T00 ERR ...   Total static energy [hrt]= 0.0009102654542\r\n",
       "T00 ERR ...   Total polar energy [hrt]= 0.0008093249469\r\n",
       "T00 ERR ...  Total energy [hrt]= 0.001719590401\r\n",
-      "T00 ERR ... 2023-8-25 5:24:56 Evaluating staticregion 2\r\n",
-      "T00 ERR ... 2023-8-25 5:24:56 Writing checkpoint to checkpoint_iter_7.hdf5\r\n",
-      "T00 ERR ...  Region:qmregion 0 is not converged deltaE=1.10755947e-05 RMS Dmat=0.000634140949 MaxDmat=0.003653548681\r\n",
-      "T00 ERR ... 2023-8-25 5:24:56 Region:polarregion 1 is converged deltaE=6.550771842e-06\r\n",
-      "T00 ERR ... 2023-8-25 5:24:56 --Total Energy all regions -39.72069171\r\n",
-      "T00 ERR ... 2023-8-25 5:24:56 --Inter Region SCF Iteration 8 of 50\r\n",
-      "T00 ERR ... 2023-8-25 5:24:56 Evaluating qmregion 0\r\n",
-      "T00 ERR ... 2023-8-25 5:24:56 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
-      "T00 ERR ... 2023-8-25 5:24:56 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
+      "T00 ERR ... 2023-9-1 5:22:45 Evaluating staticregion 2\r\n",
+      "T00 ERR ... 2023-9-1 5:22:45 Writing checkpoint to checkpoint_iter_7.hdf5\r\n",
+      "T00 ERR ...  Region:qmregion 0 is not converged deltaE=1.107559463e-05 RMS Dmat=0.000634140949 MaxDmat=0.003653548681\r\n",
+      "T00 ERR ... 2023-9-1 5:22:45 Region:polarregion 1 is converged deltaE=6.55077184e-06\r\n",
+      "T00 ERR ... 2023-9-1 5:22:45 --Total Energy all regions -39.72069171\r\n",
+      "T00 ERR ... 2023-9-1 5:22:45 --Inter Region SCF Iteration 8 of 50\r\n",
+      "T00 ERR ... 2023-9-1 5:22:45 Evaluating qmregion 0\r\n",
+      "T00 ERR ... 2023-9-1 5:22:45 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
+      "T00 ERR ... 2023-9-1 5:22:45 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
       "T00 ERR ... Running DFT calculation\r\n",
-      "T00 ERR ... 2023-8-25 5:24:56 Using 2 threads\r\n",
-      "T00 ERR ... 2023-8-25 5:24:56 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2023-9-1 5:22:45 Using 2 threads\r\n",
+      "T00 ERR ... 2023-9-1 5:22:45 Using native Eigen implementation, no BLAS overload \r\n",
       "T00 ERR ...  Molecule Coordinates [A] \r\n",
       "T00 ERR ...   C   +30.3000 +1.2704 +5.5205\r\n",
       "T00 ERR ...   H   +31.2392 +1.4802 +6.0301\r\n",
       "T00 ERR ...   H   +30.4910 +0.6554 +4.6433\r\n",
       "T00 ERR ...   H   +29.8500 +2.2100 +5.2100\r\n",
       "T00 ERR ...   H   +29.6200 +0.7500 +6.2000\r\n",
-      "T00 ERR ... 2023-8-25 5:24:56 Loaded DFT Basis Set 3-21G with 17 functions\r\n",
-      "T00 ERR ... 2023-8-25 5:24:56 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
-      "T00 ERR ... 2023-8-25 5:24:56 Total number of electrons: 10\r\n",
-      "T00 ERR ... 2023-8-25 5:24:56 Smallest value of AOOverlap matrix is 0.03364074275\r\n",
-      "T00 ERR ... 2023-8-25 5:24:56 Removed 0 basisfunction from inverse overlap matrix\r\n",
-      "T00 ERR ... 2023-8-25 5:24:56 Convergence Options:\r\n",
+      "T00 ERR ... 2023-9-1 5:22:45 Loaded DFT Basis Set 3-21G with 17 functions\r\n",
+      "T00 ERR ... 2023-9-1 5:22:45 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
+      "T00 ERR ... 2023-9-1 5:22:45 Total number of electrons: 10\r\n",
+      "T00 ERR ... 2023-9-1 5:22:45 Smallest value of AOOverlap matrix is 0.03364074275\r\n",
+      "T00 ERR ... 2023-9-1 5:22:45 Removed 0 basisfunction from inverse overlap matrix\r\n",
+      "T00 ERR ... 2023-9-1 5:22:45 Convergence Options:\r\n",
       "T00 ERR ... \t\t Delta E [Ha]: 1e-07\r\n",
       "T00 ERR ... \t\t DIIS max error: 1e-07\r\n",
       "T00 ERR ... \t\t DIIS histlength: 20\r\n",
@@ -15911,10 +15911,10 @@
       "T00 ERR ... \t\t Levelshift[Ha]: 0\r\n",
       "T00 ERR ... \t\t Levelshift end: 0.2\r\n",
       "T00 ERR ... \t\t Mixing Parameter alpha: 0.7\r\n",
-      "T00 ERR ... 2023-8-25 5:24:56 Setup invariant parts of Electron Repulsion integrals \r\n",
-      "T00 ERR ... 2023-8-25 5:24:56 Constructed independent particle hamiltonian \r\n",
-      "T00 ERR ... 2023-8-25 5:24:56 Nuclear Repulsion Energy is 13.4434088\r\n",
-      "T00 ERR ... 2023-8-25 5:24:56 1350 External sites\r\n",
+      "T00 ERR ... 2023-9-1 5:22:45 Setup invariant parts of Electron Repulsion integrals \r\n",
+      "T00 ERR ... 2023-9-1 5:22:45 Constructed independent particle hamiltonian \r\n",
+      "T00 ERR ... 2023-9-1 5:22:45 Nuclear Repulsion Energy is 13.4434088\r\n",
+      "T00 ERR ... 2023-9-1 5:22:45 1350 External sites\r\n",
       "T00 ERR ...  Name      Coordinates[a0]     charge[e]         dipole[e*a0]    \r\n",
       "T00 ERR ...   C   +63.8902 +7.9543 +11.0171   -0.3282   +0.0089 +0.0011 -0.0060\r\n",
       "T00 ERR ...   H   +62.3892 +6.5470 +10.9796   +0.0824   +0.0094 +0.0028 -0.0001\r\n",
@@ -15968,78 +15968,78 @@
       "T00 ERR ...   H   +63.3627 +17.1020 +18.3492   +0.0819   -0.0014 -0.0005 +0.0014\r\n",
       "T00 ERR ...               ... (1300 sites not displayed)\r\n",
       "\r\n",
-      "T00 ERR ... 2023-8-25 5:24:56 Filled DFT external multipole potential matrix\r\n",
-      "T00 ERR ... 2023-8-25 5:24:56 Nuclei-external site interaction energy 0.0204347161\r\n",
-      "T00 ERR ... 2023-8-25 5:24:56 Using hybrid functional with alpha=0.25\r\n",
-      "T00 ERR ... 2023-8-25 5:24:56 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
-      "T00 ERR ... 2023-8-25 5:24:56 Setup Initial Guess using: atom\r\n",
-      "T00 ERR ... 2023-8-25 5:24:56 Calculating atom density for Cadding at \r\n",
+      "T00 ERR ... 2023-9-1 5:22:45 Filled DFT external multipole potential matrix\r\n",
+      "T00 ERR ... 2023-9-1 5:22:45 Nuclei-external site interaction energy 0.0204347161\r\n",
+      "T00 ERR ... 2023-9-1 5:22:45 Using hybrid functional with alpha=0.25\r\n",
+      "T00 ERR ... 2023-9-1 5:22:45 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
+      "T00 ERR ... 2023-9-1 5:22:45 Setup Initial Guess using: atom\r\n",
+      "T00 ERR ... 2023-9-1 5:22:45 Calculating atom density for Cadding at \r\n",
       " position\r\n",
       "\r\n",
-      "T00 ERR ... 2023-8-25 5:24:58 Calculating atom density for Hadding at \r\n",
+      "T00 ERR ... 2023-9-1 5:22:46 Calculating atom density for Hadding at \r\n",
       " position\r\n",
       "\r\n",
-      "T00 ERR ... 2023-8-25 5:24:58 STARTING SCF cycle\r\n",
+      "T00 ERR ... 2023-9-1 5:22:46 STARTING SCF cycle\r\n",
       "T00 ERR ...  --------------------------------------------------------------------------\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:58 Iteration 1 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:58 Total Energy -40.1456674358\r\n",
-      "T00 ERR ... 2023-8-25 5:24:58 DIIs error 0.219656572574\r\n",
-      "T00 ERR ... 2023-8-25 5:24:58 Delta Etot 0\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:58 Iteration 2 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:58 Total Energy -40.1815858382\r\n",
-      "T00 ERR ... 2023-8-25 5:24:58 DIIs error 0.128764125572\r\n",
-      "T00 ERR ... 2023-8-25 5:24:58 Delta Etot -0.0359184023832\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:58 Iteration 3 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:58 Total Energy -40.1980600637\r\n",
-      "T00 ERR ... 2023-8-25 5:24:58 DIIs error 0.0793380619141\r\n",
-      "T00 ERR ... 2023-8-25 5:24:58 Delta Etot -0.0164742254361\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:58 Iteration 4 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:58 Total Energy -40.2287207798\r\n",
-      "T00 ERR ... 2023-8-25 5:24:58 DIIs error 0.0296187555716\r\n",
-      "T00 ERR ... 2023-8-25 5:24:58 Delta Etot -0.0306607161757\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:58 Iteration 5 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:58 Total Energy -40.2286128974\r\n",
-      "T00 ERR ... 2023-8-25 5:24:58 DIIs error 0.0311988005347\r\n",
-      "T00 ERR ... 2023-8-25 5:24:58 Delta Etot 0.000107882427145\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:58 Iteration 6 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:58 Total Energy -40.2309642283\r\n",
-      "T00 ERR ... 2023-8-25 5:24:58 DIIs error 0.000318949139998\r\n",
-      "T00 ERR ... 2023-8-25 5:24:58 Delta Etot -0.00235133091562\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:58 Iteration 7 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:59 Total Energy -40.2309644832\r\n",
-      "T00 ERR ... 2023-8-25 5:24:59 DIIs error 2.04339949036e-05\r\n",
-      "T00 ERR ... 2023-8-25 5:24:59 Delta Etot -2.54897607022e-07\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:59 Iteration 8 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:59 Total Energy -40.2309644835\r\n",
-      "T00 ERR ... 2023-8-25 5:24:59 DIIs error 1.08208146397e-05\r\n",
-      "T00 ERR ... 2023-8-25 5:24:59 Delta Etot -2.43019826485e-10\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:59 Iteration 9 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:59 Total Energy -40.2309644838\r\n",
-      "T00 ERR ... 2023-8-25 5:24:59 DIIs error 3.49441971285e-06\r\n",
-      "T00 ERR ... 2023-8-25 5:24:59 Delta Etot -3.89057674965e-10\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:59 Iteration 10 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:59 Total Energy -40.2309644839\r\n",
-      "T00 ERR ... 2023-8-25 5:24:59 DIIs error 9.09133214139e-07\r\n",
-      "T00 ERR ... 2023-8-25 5:24:59 Delta Etot -4.52544668406e-11\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:59 Iteration 11 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:59 Total Energy -40.2309644839\r\n",
-      "T00 ERR ... 2023-8-25 5:24:59 DIIs error 1.36337547144e-09\r\n",
-      "T00 ERR ... 2023-8-25 5:24:59 Delta Etot -2.99138491755e-12\r\n",
-      "T00 ERR ... 2023-8-25 5:24:59 Total Energy has converged to -2.99138492e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36337547e-09\r\n",
-      "T00 ERR ... 2023-8-25 5:24:59 Final Single Point Energy -40.2309644839 Ha\r\n",
-      "T00 ERR ... 2023-8-25 5:24:59 Final Local Exc contribution -5.18429664439 Ha\r\n",
-      "T00 ERR ... 2023-8-25 5:24:59 Final Non Local Ex contribution -1.63926629433 Ha\r\n",
+      "T00 ERR ... 2023-9-1 5:22:46 Iteration 1 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:47 Total Energy -40.1456674358\r\n",
+      "T00 ERR ... 2023-9-1 5:22:47 DIIs error 0.219656572574\r\n",
+      "T00 ERR ... 2023-9-1 5:22:47 Delta Etot 0\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:47 Iteration 2 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:47 Total Energy -40.1815858382\r\n",
+      "T00 ERR ... 2023-9-1 5:22:47 DIIs error 0.128764125572\r\n",
+      "T00 ERR ... 2023-9-1 5:22:47 Delta Etot -0.0359184023832\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:47 Iteration 3 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:47 Total Energy -40.1980600637\r\n",
+      "T00 ERR ... 2023-9-1 5:22:47 DIIs error 0.0793380619141\r\n",
+      "T00 ERR ... 2023-9-1 5:22:47 Delta Etot -0.0164742254362\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:47 Iteration 4 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:47 Total Energy -40.2287207798\r\n",
+      "T00 ERR ... 2023-9-1 5:22:47 DIIs error 0.0296187555716\r\n",
+      "T00 ERR ... 2023-9-1 5:22:47 Delta Etot -0.0306607161757\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:47 Iteration 5 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:47 Total Energy -40.2286128974\r\n",
+      "T00 ERR ... 2023-9-1 5:22:47 DIIs error 0.0311988005347\r\n",
+      "T00 ERR ... 2023-9-1 5:22:47 Delta Etot 0.000107882427159\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:47 Iteration 6 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:47 Total Energy -40.2309642283\r\n",
+      "T00 ERR ... 2023-9-1 5:22:47 DIIs error 0.000318949140016\r\n",
+      "T00 ERR ... 2023-9-1 5:22:47 Delta Etot -0.00235133091563\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:47 Iteration 7 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:47 Total Energy -40.2309644832\r\n",
+      "T00 ERR ... 2023-9-1 5:22:47 DIIs error 2.04339948945e-05\r\n",
+      "T00 ERR ... 2023-9-1 5:22:47 Delta Etot -2.54897628338e-07\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:47 Iteration 8 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:47 Total Energy -40.2309644835\r\n",
+      "T00 ERR ... 2023-9-1 5:22:47 DIIs error 1.08208146253e-05\r\n",
+      "T00 ERR ... 2023-9-1 5:22:47 Delta Etot -2.43019826485e-10\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:47 Iteration 9 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:48 Total Energy -40.2309644838\r\n",
+      "T00 ERR ... 2023-9-1 5:22:48 DIIs error 3.49441968637e-06\r\n",
+      "T00 ERR ... 2023-9-1 5:22:48 Delta Etot -3.89036358683e-10\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:48 Iteration 10 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:48 Total Energy -40.2309644839\r\n",
+      "T00 ERR ... 2023-9-1 5:22:48 DIIs error 9.09133196285e-07\r\n",
+      "T00 ERR ... 2023-9-1 5:22:48 Delta Etot -4.52189397038e-11\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:48 Iteration 11 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:48 Total Energy -40.2309644839\r\n",
+      "T00 ERR ... 2023-9-1 5:22:48 DIIs error 1.36335705178e-09\r\n",
+      "T00 ERR ... 2023-9-1 5:22:48 Delta Etot -2.99849034491e-12\r\n",
+      "T00 ERR ... 2023-9-1 5:22:48 Total Energy has converged to -2.99849034e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36335705e-09\r\n",
+      "T00 ERR ... 2023-9-1 5:22:48 Final Single Point Energy -40.2309644839 Ha\r\n",
+      "T00 ERR ... 2023-9-1 5:22:48 Final Local Exc contribution -5.18429664439 Ha\r\n",
+      "T00 ERR ... 2023-9-1 5:22:48 Final Non Local Ex contribution -1.63926629433 Ha\r\n",
       "T00 ERR ...   Orbital energies: \r\n",
       "T00 ERR ...   index occupation energy(Hartree) \r\n",
       "T00 ERR ...      0      2   -10.1479491943\r\n",
@@ -16059,17 +16059,17 @@
       "T00 ERR ...     14      0   +1.0904185659\r\n",
       "T00 ERR ...     15      0   +1.0921194594\r\n",
       "T00 ERR ...     16      0   +1.7121072410\r\n",
-      "T00 ERR ... 2023-8-25 5:24:59 Electric Dipole is[e*bohr]:\r\n",
+      "T00 ERR ... 2023-9-1 5:22:48 Electric Dipole is[e*bohr]:\r\n",
       "\t\t dx=0.0192977061247\r\n",
-      "\t\t dy=0.0353471737008\r\n",
+      "\t\t dy=0.0353471737007\r\n",
       "\t\t dz=-0.0142862509553\r\n",
       "T00 ERR ... Writing result to temp.orb\r\n",
-      "T00 ERR ... 2023-8-25 5:24:59 DFT calculation took 2.771644513 seconds.\r\n",
-      "T00 ERR ... 2023-8-25 5:24:59 RPA level range [0:16]\r\n",
-      "T00 ERR ... 2023-8-25 5:24:59 GW  level range [0:16]\r\n",
-      "T00 ERR ... 2023-8-25 5:24:59 BSE level range occ[0:4]  virt[5:16]\r\n",
+      "T00 ERR ... 2023-9-1 5:22:48 DFT calculation took 2.650567956 seconds.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:48 RPA level range [0:16]\r\n",
+      "T00 ERR ... 2023-9-1 5:22:48 GW  level range [0:16]\r\n",
+      "T00 ERR ... 2023-9-1 5:22:48 BSE level range occ[0:4]  virt[5:16]\r\n",
       "T00 ERR ...  BSE type: full\r\n",
-      "T00 ERR ... 2023-8-25 5:24:59 BSE Hamiltonian has size 120x120\r\n",
+      "T00 ERR ... 2023-9-1 5:22:48 BSE Hamiltonian has size 120x120\r\n",
       "T00 ERR ...  BSE without Hqp offdiagonal elements\r\n",
       "T00 ERR ...  Running GW as: G0W0\r\n",
       "T00 ERR ...  qp_sc_limit [Hartree]: 1e-05\r\n",
@@ -16084,26 +16084,26 @@
       "T00 ERR ...  QP solver: grid\r\n",
       "T00 ERR ...  QP grid steps: 1001\r\n",
       "T00 ERR ...  QP grid spacing: 0.001\r\n",
-      "T00 ERR ... 2023-8-25 5:24:59 Using 2 threads\r\n",
-      "T00 ERR ... 2023-8-25 5:24:59 Using native Eigen implementation, no BLAS overload \r\n",
-      "T00 ERR ... 2023-8-25 5:24:59 Molecule Coordinates [A] \r\n",
+      "T00 ERR ... 2023-9-1 5:22:48 Using 2 threads\r\n",
+      "T00 ERR ... 2023-9-1 5:22:48 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2023-9-1 5:22:48 Molecule Coordinates [A] \r\n",
       "T00 ERR ...     0    C   30.3000 1.2704 5.5205\r\n",
       "T00 ERR ...     1    H   31.2392 1.4802 6.0301\r\n",
       "T00 ERR ...     2    H   30.4910 0.6554 4.6433\r\n",
       "T00 ERR ...     3    H   29.8500 2.2100 5.2100\r\n",
       "T00 ERR ...     4    H   29.6200 0.7500 6.2000\r\n",
-      "T00 ERR ... 2023-8-25 5:24:59 DFT data was created by xtp\r\n",
-      "T00 ERR ... 2023-8-25 5:24:59 Loaded DFT Basis Set 3-21G\r\n",
-      "T00 ERR ... 2023-8-25 5:24:59 Filled DFT Basis of size 17\r\n",
-      "T00 ERR ... 2023-8-25 5:24:59 Loaded Auxbasis Set aux-def2-svp\r\n",
-      "T00 ERR ... 2023-8-25 5:24:59 Filled Auxbasis of size 104\r\n",
-      "T00 ERR ... 2023-8-25 5:24:59 Calculating Mmn_beta (3-center-repulsion x orbitals)  \r\n",
-      "T00 ERR ... 2023-8-25 5:24:59 Calculated Mmn_beta (3-center-repulsion x orbitals)  \r\n",
-      "T00 ERR ... 2023-8-25 5:24:59 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH\r\n",
-      "T00 ERR ... 2023-8-25 5:24:59 Set hybrid exchange factor: 0.25\r\n",
-      "T00 ERR ... 2023-8-25 5:24:59 Calculated exchange-correlation expectation values \r\n",
-      "T00 ERR ... 2023-8-25 5:24:59 Calculated Hartree exchange contribution\r\n",
-      "T00 ERR ... 2023-8-25 5:24:59 Scissor shifting DFT energies by: 0 Hrt\r\n",
+      "T00 ERR ... 2023-9-1 5:22:48 DFT data was created by xtp\r\n",
+      "T00 ERR ... 2023-9-1 5:22:48 Loaded DFT Basis Set 3-21G\r\n",
+      "T00 ERR ... 2023-9-1 5:22:48 Filled DFT Basis of size 17\r\n",
+      "T00 ERR ... 2023-9-1 5:22:48 Loaded Auxbasis Set aux-def2-svp\r\n",
+      "T00 ERR ... 2023-9-1 5:22:48 Filled Auxbasis of size 104\r\n",
+      "T00 ERR ... 2023-9-1 5:22:48 Calculating Mmn_beta (3-center-repulsion x orbitals)  \r\n",
+      "T00 ERR ... 2023-9-1 5:22:48 Calculated Mmn_beta (3-center-repulsion x orbitals)  \r\n",
+      "T00 ERR ... 2023-9-1 5:22:48 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH\r\n",
+      "T00 ERR ... 2023-9-1 5:22:48 Set hybrid exchange factor: 0.25\r\n",
+      "T00 ERR ... 2023-9-1 5:22:48 Calculated exchange-correlation expectation values \r\n",
+      "T00 ERR ... 2023-9-1 5:22:48 Calculated Hartree exchange contribution\r\n",
+      "T00 ERR ... 2023-9-1 5:22:48 Scissor shifting DFT energies by: 0 Hrt\r\n",
       "T00 ERR ...   ====== Perturbative quasiparticle energies (Hartree) ====== \r\n",
       "T00 ERR ...    DeltaHLGap = +0.215513 Hartree\r\n",
       "T00 ERR ...   Level =    0 DFT = -10.1479 VXC = -1.7031 S-X = -2.6689 S-C = +0.5631 GWA = -10.5506\r\n",
@@ -16123,8 +16123,8 @@
       "T00 ERR ...   Level =   14 DFT = +1.0904 VXC = -0.3953 S-X = -0.1271 S-C = -0.1730 GWA = +1.1857\r\n",
       "T00 ERR ...   Level =   15 DFT = +1.0921 VXC = -0.3946 S-X = -0.1268 S-C = -0.1726 GWA = +1.1873\r\n",
       "T00 ERR ...   Level =   16 DFT = +1.7121 VXC = -0.3559 S-X = -0.1045 S-C = -0.0297 GWA = +1.9338\r\n",
-      "T00 ERR ... 2023-8-25 5:24:59 Calculated offdiagonal part of Sigma  \r\n",
-      "T00 ERR ... 2023-8-25 5:24:59 Full quasiparticle Hamiltonian  \r\n",
+      "T00 ERR ... 2023-9-1 5:22:48 Calculated offdiagonal part of Sigma  \r\n",
+      "T00 ERR ... 2023-9-1 5:22:48 Full quasiparticle Hamiltonian  \r\n",
       "T00 ERR ...   ====== Diagonalized quasiparticle energies (Hartree) ====== \r\n",
       "T00 ERR ...   Level =    0 PQP = -10.550599 DQP = -10.550784 \r\n",
       "T00 ERR ...   Level =    1 PQP = -0.824113 DQP = -0.824557 \r\n",
@@ -16143,27 +16143,27 @@
       "T00 ERR ...   Level =   14 PQP = +1.185714 DQP = +1.191516 \r\n",
       "T00 ERR ...   Level =   15 PQP = +1.187298 DQP = +1.289807 \r\n",
       "T00 ERR ...   Level =   16 PQP = +1.933788 DQP = +1.947619 \r\n",
-      "T00 ERR ... 2023-8-25 5:24:59 Diagonalized QP Hamiltonian  \r\n",
-      "T00 ERR ... 2023-8-25 5:24:59 GW calculation took 0.203481256 seconds.\r\n",
-      "T00 ERR ... 2023-8-25 5:24:59 Setup Full triplet hamiltonian \r\n",
-      "T00 ERR ... 2023-8-25 5:24:59 Davidson Solver using 2 threads.\r\n",
-      "T00 ERR ... 2023-8-25 5:24:59 Tolerance : 0.0001\r\n",
-      "T00 ERR ... 2023-8-25 5:24:59 DPR Correction\r\n",
-      "T00 ERR ... 2023-8-25 5:24:59 Matrix size : 120x120\r\n",
-      "T00 ERR ... 2023-8-25 5:24:59 iter\tSearch Space\tNorm\r\n",
-      "T00 ERR ... 2023-8-25 5:24:59    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:24:59    1           35 \t 1.41e-02 \t  0.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:24:59    2           50 \t 8.59e-04 \t 10.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:24:59    3           62 \t 2.81e-05 \t 100.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:24:59 Davidson converged after 3 iterations.\r\n",
-      "T00 ERR ... 2023-8-25 5:24:59-----------------------------------\r\n",
-      "T00 ERR ... 2023-8-25 5:24:59- Davidson ran for 0.011610892secs.\r\n",
-      "T00 ERR ... 2023-8-25 5:24:59-----------------------------------\r\n",
-      "T00 ERR ... 2023-8-25 5:24:59 Solved BSE for triplets \r\n",
+      "T00 ERR ... 2023-9-1 5:22:48 Diagonalized QP Hamiltonian  \r\n",
+      "T00 ERR ... 2023-9-1 5:22:48 GW calculation took 0.192415445 seconds.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:48 Setup Full triplet hamiltonian \r\n",
+      "T00 ERR ... 2023-9-1 5:22:48 Davidson Solver using 2 threads.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:48 Tolerance : 0.0001\r\n",
+      "T00 ERR ... 2023-9-1 5:22:48 DPR Correction\r\n",
+      "T00 ERR ... 2023-9-1 5:22:48 Matrix size : 120x120\r\n",
+      "T00 ERR ... 2023-9-1 5:22:48 iter\tSearch Space\tNorm\r\n",
+      "T00 ERR ... 2023-9-1 5:22:48    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:22:48    1           35 \t 1.41e-02 \t  0.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:22:48    2           50 \t 8.59e-04 \t 10.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:22:48    3           62 \t 2.81e-05 \t 100.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:22:48 Davidson converged after 3 iterations.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:48-----------------------------------\r\n",
+      "T00 ERR ... 2023-9-1 5:22:48- Davidson ran for 0.011768015secs.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:48-----------------------------------\r\n",
+      "T00 ERR ... 2023-9-1 5:22:48 Solved BSE for triplets \r\n",
       "T00 ERR ...   ====== triplet energies (eV) ====== \r\n",
       "T00 ERR ...   T =    1 Omega = +11.590627550521 eV  lamdba = +106.98 nm <FT> = +22.7905 <K_d> = -11.2000\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =    2 Omega = +11.768399831500 eV  lamdba = +105.37 nm <FT> = +22.9506 <K_d> = -11.1822\r\n",
+      "T00 ERR ...   T =    2 Omega = +11.768399831501 eV  lamdba = +105.37 nm <FT> = +22.9506 <K_d> = -11.1822\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =    3 Omega = +11.826923914522 eV  lamdba = +104.85 nm <FT> = +22.4823 <K_d> = -10.6554\r\n",
       "T00 ERR ...    \r\n",
@@ -16175,43 +16175,43 @@
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =    7 Omega = +13.943140574725 eV  lamdba = +88.93 nm <FT> = +22.3951 <K_d> = -8.4520\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =    8 Omega = +14.129689426817 eV  lamdba = +87.76 nm <FT> = +22.7314 <K_d> = -8.6017\r\n",
+      "T00 ERR ...   T =    8 Omega = +14.129689426818 eV  lamdba = +87.76 nm <FT> = +22.7314 <K_d> = -8.6017\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+1    : 72.0%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =    9 Omega = +14.226327654069 eV  lamdba = +87.16 nm <FT> = +22.8418 <K_d> = -8.6155\r\n",
+      "T00 ERR ...   T =    9 Omega = +14.226327654070 eV  lamdba = +87.16 nm <FT> = +22.8418 <K_d> = -8.6155\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   10 Omega = +14.374586671073 eV  lamdba = +86.26 nm <FT> = +22.8659 <K_d> = -8.4913\r\n",
+      "T00 ERR ...   T =   10 Omega = +14.374586671074 eV  lamdba = +86.26 nm <FT> = +22.8659 <K_d> = -8.4913\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+2    : 56.2%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ... 2023-8-25 5:24:59 Setup Full singlet hamiltonian \r\n",
-      "T00 ERR ... 2023-8-25 5:24:59 Davidson Solver using 2 threads.\r\n",
-      "T00 ERR ... 2023-8-25 5:24:59 Tolerance : 0.0001\r\n",
-      "T00 ERR ... 2023-8-25 5:24:59 DPR Correction\r\n",
-      "T00 ERR ... 2023-8-25 5:24:59 Matrix size : 120x120\r\n",
-      "T00 ERR ... 2023-8-25 5:24:59 iter\tSearch Space\tNorm\r\n",
-      "T00 ERR ... 2023-8-25 5:24:59    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:24:59    1           35 \t 1.29e-02 \t  0.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:24:59    2           50 \t 9.32e-04 \t 40.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:24:59    3           61 \t 3.38e-05 \t 100.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:24:59 Davidson converged after 3 iterations.\r\n",
-      "T00 ERR ... 2023-8-25 5:24:59-----------------------------------\r\n",
-      "T00 ERR ... 2023-8-25 5:24:59- Davidson ran for 0.012830412secs.\r\n",
-      "T00 ERR ... 2023-8-25 5:24:59-----------------------------------\r\n",
-      "T00 ERR ... 2023-8-25 5:24:59 Solved BSE for singlets \r\n",
+      "T00 ERR ... 2023-9-1 5:22:48 Setup Full singlet hamiltonian \r\n",
+      "T00 ERR ... 2023-9-1 5:22:48 Davidson Solver using 2 threads.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:48 Tolerance : 0.0001\r\n",
+      "T00 ERR ... 2023-9-1 5:22:48 DPR Correction\r\n",
+      "T00 ERR ... 2023-9-1 5:22:48 Matrix size : 120x120\r\n",
+      "T00 ERR ... 2023-9-1 5:22:48 iter\tSearch Space\tNorm\r\n",
+      "T00 ERR ... 2023-9-1 5:22:48    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:22:48    1           35 \t 1.29e-02 \t  0.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:22:48    2           50 \t 9.32e-04 \t 40.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:22:48    3           61 \t 3.38e-05 \t 100.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:22:48 Davidson converged after 3 iterations.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:48-----------------------------------\r\n",
+      "T00 ERR ... 2023-9-1 5:22:48- Davidson ran for 0.017130722secs.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:48-----------------------------------\r\n",
+      "T00 ERR ... 2023-9-1 5:22:48 Solved BSE for singlets \r\n",
       "T00 ERR ...   ====== singlet energies (eV) ====== \r\n",
       "T00 ERR ...   S =    1 Omega = +13.838611776691 eV  lamdba = +89.60 nm <FT> = +21.2209 <K_x> = +0.9777 <K_d> = -8.3599\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.5301 dy = -0.4093 dz = +0.3396 |d|^2 = +0.5639 f = +0.1912\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+0    : 98.7%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    2 Omega = +13.899998164264 eV  lamdba = +89.21 nm <FT> = +21.2940 <K_x> = +1.0288 <K_d> = -8.4228\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1901 dy = -0.6257 dz = -0.4731 |d|^2 = +0.6515 f = +0.2219\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1901 dy = +0.6257 dz = +0.4731 |d|^2 = +0.6515 f = +0.2219\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+0    : 97.0%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    3 Omega = +13.966194038942 eV  lamdba = +88.79 nm <FT> = +21.3573 <K_x> = +1.1858 <K_d> = -8.5769\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.6224 dy = -0.3187 dz = +0.6421 |d|^2 = +0.9012 f = +0.3084\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.6224 dy = +0.3187 dz = -0.6421 |d|^2 = +0.9012 f = +0.3084\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+0    : 97.5%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =    4 Omega = +14.551205121970 eV  lamdba = +85.22 nm <FT> = +22.7164 <K_x> = +0.3386 <K_d> = -8.5038\r\n",
+      "T00 ERR ...   S =    4 Omega = +14.551205121971 eV  lamdba = +85.22 nm <FT> = +22.7164 <K_x> = +0.3386 <K_d> = -8.5038\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1703 dy = +0.0701 dz = -0.0440 |d|^2 = +0.0359 f = +0.0128\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+1    : 77.0%\r\n",
       "T00 ERR ... \r\n",
@@ -16237,42 +16237,42 @@
       "T00 ERR ...   S =   10 Omega = +16.031813694298 eV  lamdba = +77.35 nm <FT> = +23.2251 <K_x> = +2.2797 <K_d> = -9.4730\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.4406 dy = +1.0815 dz = +0.8264 |d|^2 = +2.0466 f = +0.8038\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:59 BSE calculation took 0.030606204 seconds.\r\n",
-      "T00 ERR ... 2023-8-25 5:24:59 GWBSE calculation finished \r\n",
+      "T00 ERR ... 2023-9-1 5:22:48 BSE calculation took 0.032507041 seconds.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:48 GWBSE calculation finished \r\n",
       "T00 ERR ... Next State is: s1\r\n",
-      "T00 ERR ... 2023-8-25 5:24:59 Evaluating polarregion 1\r\n",
-      "T00 ERR ... 2023-8-25 5:24:59 Evaluating interaction between polarregion 1 and qmregion 0\r\n",
+      "T00 ERR ... 2023-9-1 5:22:48 Evaluating polarregion 1\r\n",
+      "T00 ERR ... 2023-9-1 5:22:48 Evaluating interaction between polarregion 1 and qmregion 0\r\n",
       "T00 ERR ... Next State is: s1\r\n",
-      "T00 ERR ... 2023-8-25 5:25:0 Evaluating interaction between polarregion 1 and staticregion 2\r\n",
-      "T00 ERR ... 2023-8-25 5:25:0 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n",
-      "T00 ERR ... 2023-8-25 5:25:0 CG: #iterations: 2, estimated error: 2.73665623666e-05\r\n",
+      "T00 ERR ... 2023-9-1 5:22:49 Evaluating interaction between polarregion 1 and staticregion 2\r\n",
+      "T00 ERR ... 2023-9-1 5:22:49 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:49 CG: #iterations: 2, estimated error: 2.73665623748e-05\r\n",
       "T00 ERR ...   Total static energy [hrt]= 0.0009102654542\r\n",
       "T00 ERR ...   Total polar energy [hrt]= 0.0008124374894\r\n",
       "T00 ERR ...  Total energy [hrt]= 0.001722702944\r\n",
-      "T00 ERR ... 2023-8-25 5:25:0 Evaluating staticregion 2\r\n",
-      "T00 ERR ... 2023-8-25 5:25:0 Writing checkpoint to checkpoint_iter_8.hdf5\r\n",
-      "T00 ERR ...  Region:qmregion 0 is not converged deltaE=6.418497946e-06 RMS Dmat=0.000301043846 MaxDmat=0.001733243491\r\n",
-      "T00 ERR ... 2023-8-25 5:25:0 Region:polarregion 1 is converged deltaE=3.112542538e-06\r\n",
-      "T00 ERR ... 2023-8-25 5:25:0 --Total Energy all regions -39.72068217\r\n",
-      "T00 ERR ... 2023-8-25 5:25:0 --Inter Region SCF Iteration 9 of 50\r\n",
-      "T00 ERR ... 2023-8-25 5:25:0 Evaluating qmregion 0\r\n",
-      "T00 ERR ... 2023-8-25 5:25:0 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
-      "T00 ERR ... 2023-8-25 5:25:0 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
+      "T00 ERR ... 2023-9-1 5:22:49 Evaluating staticregion 2\r\n",
+      "T00 ERR ... 2023-9-1 5:22:49 Writing checkpoint to checkpoint_iter_8.hdf5\r\n",
+      "T00 ERR ...  Region:qmregion 0 is not converged deltaE=6.418497996e-06 RMS Dmat=0.0003010438461 MaxDmat=0.001733243491\r\n",
+      "T00 ERR ... 2023-9-1 5:22:49 Region:polarregion 1 is converged deltaE=3.112542539e-06\r\n",
+      "T00 ERR ... 2023-9-1 5:22:49 --Total Energy all regions -39.72068217\r\n",
+      "T00 ERR ... 2023-9-1 5:22:49 --Inter Region SCF Iteration 9 of 50\r\n",
+      "T00 ERR ... 2023-9-1 5:22:49 Evaluating qmregion 0\r\n",
+      "T00 ERR ... 2023-9-1 5:22:49 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
+      "T00 ERR ... 2023-9-1 5:22:49 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
       "T00 ERR ... Running DFT calculation\r\n",
-      "T00 ERR ... 2023-8-25 5:25:0 Using 2 threads\r\n",
-      "T00 ERR ... 2023-8-25 5:25:0 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2023-9-1 5:22:49 Using 2 threads\r\n",
+      "T00 ERR ... 2023-9-1 5:22:49 Using native Eigen implementation, no BLAS overload \r\n",
       "T00 ERR ...  Molecule Coordinates [A] \r\n",
       "T00 ERR ...   C   +30.3000 +1.2704 +5.5205\r\n",
       "T00 ERR ...   H   +31.2392 +1.4802 +6.0301\r\n",
       "T00 ERR ...   H   +30.4910 +0.6554 +4.6433\r\n",
       "T00 ERR ...   H   +29.8500 +2.2100 +5.2100\r\n",
       "T00 ERR ...   H   +29.6200 +0.7500 +6.2000\r\n",
-      "T00 ERR ... 2023-8-25 5:25:0 Loaded DFT Basis Set 3-21G with 17 functions\r\n",
-      "T00 ERR ... 2023-8-25 5:25:0 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
-      "T00 ERR ... 2023-8-25 5:25:0 Total number of electrons: 10\r\n",
-      "T00 ERR ... 2023-8-25 5:25:0 Smallest value of AOOverlap matrix is 0.03364074275\r\n",
-      "T00 ERR ... 2023-8-25 5:25:0 Removed 0 basisfunction from inverse overlap matrix\r\n",
-      "T00 ERR ... 2023-8-25 5:25:0 Convergence Options:\r\n",
+      "T00 ERR ... 2023-9-1 5:22:49 Loaded DFT Basis Set 3-21G with 17 functions\r\n",
+      "T00 ERR ... 2023-9-1 5:22:49 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
+      "T00 ERR ... 2023-9-1 5:22:49 Total number of electrons: 10\r\n",
+      "T00 ERR ... 2023-9-1 5:22:49 Smallest value of AOOverlap matrix is 0.03364074275\r\n",
+      "T00 ERR ... 2023-9-1 5:22:49 Removed 0 basisfunction from inverse overlap matrix\r\n",
+      "T00 ERR ... 2023-9-1 5:22:49 Convergence Options:\r\n",
       "T00 ERR ... \t\t Delta E [Ha]: 1e-07\r\n",
       "T00 ERR ... \t\t DIIS max error: 1e-07\r\n",
       "T00 ERR ... \t\t DIIS histlength: 20\r\n",
@@ -16282,10 +16282,10 @@
       "T00 ERR ... \t\t Levelshift[Ha]: 0\r\n",
       "T00 ERR ... \t\t Levelshift end: 0.2\r\n",
       "T00 ERR ... \t\t Mixing Parameter alpha: 0.7\r\n",
-      "T00 ERR ... 2023-8-25 5:25:0 Setup invariant parts of Electron Repulsion integrals \r\n",
-      "T00 ERR ... 2023-8-25 5:25:0 Constructed independent particle hamiltonian \r\n",
-      "T00 ERR ... 2023-8-25 5:25:0 Nuclear Repulsion Energy is 13.4434088\r\n",
-      "T00 ERR ... 2023-8-25 5:25:0 1350 External sites\r\n",
+      "T00 ERR ... 2023-9-1 5:22:49 Setup invariant parts of Electron Repulsion integrals \r\n",
+      "T00 ERR ... 2023-9-1 5:22:49 Constructed independent particle hamiltonian \r\n",
+      "T00 ERR ... 2023-9-1 5:22:49 Nuclear Repulsion Energy is 13.4434088\r\n",
+      "T00 ERR ... 2023-9-1 5:22:49 1350 External sites\r\n",
       "T00 ERR ...  Name      Coordinates[a0]     charge[e]         dipole[e*a0]    \r\n",
       "T00 ERR ...   C   +63.8902 +7.9543 +11.0171   -0.3282   +0.0090 +0.0011 -0.0060\r\n",
       "T00 ERR ...   H   +62.3892 +6.5470 +10.9796   +0.0824   +0.0094 +0.0029 -0.0001\r\n",
@@ -16339,78 +16339,78 @@
       "T00 ERR ...   H   +63.3627 +17.1020 +18.3492   +0.0819   -0.0014 -0.0005 +0.0014\r\n",
       "T00 ERR ...               ... (1300 sites not displayed)\r\n",
       "\r\n",
-      "T00 ERR ... 2023-8-25 5:25:0 Filled DFT external multipole potential matrix\r\n",
-      "T00 ERR ... 2023-8-25 5:25:0 Nuclei-external site interaction energy 0.0204347161\r\n",
-      "T00 ERR ... 2023-8-25 5:25:0 Using hybrid functional with alpha=0.25\r\n",
-      "T00 ERR ... 2023-8-25 5:25:0 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
-      "T00 ERR ... 2023-8-25 5:25:0 Setup Initial Guess using: atom\r\n",
-      "T00 ERR ... 2023-8-25 5:25:0 Calculating atom density for Cadding at \r\n",
+      "T00 ERR ... 2023-9-1 5:22:49 Filled DFT external multipole potential matrix\r\n",
+      "T00 ERR ... 2023-9-1 5:22:49 Nuclei-external site interaction energy 0.0204347161\r\n",
+      "T00 ERR ... 2023-9-1 5:22:49 Using hybrid functional with alpha=0.25\r\n",
+      "T00 ERR ... 2023-9-1 5:22:49 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
+      "T00 ERR ... 2023-9-1 5:22:49 Setup Initial Guess using: atom\r\n",
+      "T00 ERR ... 2023-9-1 5:22:49 Calculating atom density for Cadding at \r\n",
       " position\r\n",
       "\r\n",
-      "T00 ERR ... 2023-8-25 5:25:1 Calculating atom density for Hadding at \r\n",
+      "T00 ERR ... 2023-9-1 5:22:50 Calculating atom density for Hadding at \r\n",
       " position\r\n",
       "\r\n",
-      "T00 ERR ... 2023-8-25 5:25:1 STARTING SCF cycle\r\n",
+      "T00 ERR ... 2023-9-1 5:22:50 STARTING SCF cycle\r\n",
       "T00 ERR ...  --------------------------------------------------------------------------\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:25:1 Iteration 1 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:25:2 Total Energy -40.145662034\r\n",
-      "T00 ERR ... 2023-8-25 5:25:2 DIIs error 0.219656569436\r\n",
-      "T00 ERR ... 2023-8-25 5:25:2 Delta Etot 0\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:25:2 Iteration 2 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:25:2 Total Energy -40.1815804354\r\n",
-      "T00 ERR ... 2023-8-25 5:25:2 DIIs error 0.128764126108\r\n",
-      "T00 ERR ... 2023-8-25 5:25:2 Delta Etot -0.035918401391\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:25:2 Iteration 3 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:25:2 Total Energy -40.1980546609\r\n",
-      "T00 ERR ... 2023-8-25 5:25:2 DIIs error 0.0793380627148\r\n",
-      "T00 ERR ... 2023-8-25 5:25:2 Delta Etot -0.0164742255418\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:25:2 Iteration 4 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:25:2 Total Energy -40.2287153768\r\n",
-      "T00 ERR ... 2023-8-25 5:25:2 DIIs error 0.0296186506909\r\n",
-      "T00 ERR ... 2023-8-25 5:25:2 Delta Etot -0.0306607158465\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:25:2 Iteration 5 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:25:2 Total Energy -40.2286074947\r\n",
-      "T00 ERR ... 2023-8-25 5:25:2 DIIs error 0.0311986969051\r\n",
-      "T00 ERR ... 2023-8-25 5:25:2 Delta Etot 0.000107882067475\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:25:2 Iteration 6 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:25:2 Total Energy -40.2309588254\r\n",
-      "T00 ERR ... 2023-8-25 5:25:2 DIIs error 0.000318947444496\r\n",
-      "T00 ERR ... 2023-8-25 5:25:2 Delta Etot -0.00235133068769\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:25:2 Iteration 7 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:25:2 Total Energy -40.2309590803\r\n",
-      "T00 ERR ... 2023-8-25 5:25:2 DIIs error 2.04315894491e-05\r\n",
-      "T00 ERR ... 2023-8-25 5:25:2 Delta Etot -2.54895965668e-07\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:25:2 Iteration 8 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:25:2 Total Energy -40.2309590805\r\n",
-      "T00 ERR ... 2023-8-25 5:25:2 DIIs error 1.08205769647e-05\r\n",
-      "T00 ERR ... 2023-8-25 5:25:2 Delta Etot -2.43105091613e-10\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:25:2 Iteration 9 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:25:3 Total Energy -40.2309590809\r\n",
-      "T00 ERR ... 2023-8-25 5:25:3 DIIs error 3.49759918426e-06\r\n",
-      "T00 ERR ... 2023-8-25 5:25:3 Delta Etot -3.88894250136e-10\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:25:3 Iteration 10 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:25:3 Total Energy -40.2309590809\r\n",
-      "T00 ERR ... 2023-8-25 5:25:3 DIIs error 9.09315422024e-07\r\n",
-      "T00 ERR ... 2023-8-25 5:25:3 Delta Etot -4.52047288491e-11\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:25:3 Iteration 11 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:25:3 Total Energy -40.230959081\r\n",
-      "T00 ERR ... 2023-8-25 5:25:3 DIIs error 1.36305438198e-09\r\n",
-      "T00 ERR ... 2023-8-25 5:25:3 Delta Etot -3.01270119962e-12\r\n",
-      "T00 ERR ... 2023-8-25 5:25:3 Total Energy has converged to -3.0127012e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36305438e-09\r\n",
-      "T00 ERR ... 2023-8-25 5:25:3 Final Single Point Energy -40.230959081 Ha\r\n",
-      "T00 ERR ... 2023-8-25 5:25:3 Final Local Exc contribution -5.18429663115 Ha\r\n",
-      "T00 ERR ... 2023-8-25 5:25:3 Final Non Local Ex contribution -1.63926628975 Ha\r\n",
+      "T00 ERR ... 2023-9-1 5:22:50 Iteration 1 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:50 Total Energy -40.145662034\r\n",
+      "T00 ERR ... 2023-9-1 5:22:50 DIIs error 0.219656569436\r\n",
+      "T00 ERR ... 2023-9-1 5:22:50 Delta Etot 0\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:50 Iteration 2 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:50 Total Energy -40.1815804354\r\n",
+      "T00 ERR ... 2023-9-1 5:22:50 DIIs error 0.128764126108\r\n",
+      "T00 ERR ... 2023-9-1 5:22:50 Delta Etot -0.035918401391\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:50 Iteration 3 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:50 Total Energy -40.1980546609\r\n",
+      "T00 ERR ... 2023-9-1 5:22:50 DIIs error 0.0793380627148\r\n",
+      "T00 ERR ... 2023-9-1 5:22:50 Delta Etot -0.0164742255419\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:50 Iteration 4 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:51 Total Energy -40.2287153768\r\n",
+      "T00 ERR ... 2023-9-1 5:22:51 DIIs error 0.0296186506909\r\n",
+      "T00 ERR ... 2023-9-1 5:22:51 Delta Etot -0.0306607158465\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:51 Iteration 5 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:51 Total Energy -40.2286074947\r\n",
+      "T00 ERR ... 2023-9-1 5:22:51 DIIs error 0.0311986969051\r\n",
+      "T00 ERR ... 2023-9-1 5:22:51 Delta Etot 0.000107882067411\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:51 Iteration 6 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:51 Total Energy -40.2309588254\r\n",
+      "T00 ERR ... 2023-9-1 5:22:51 DIIs error 0.000318947444464\r\n",
+      "T00 ERR ... 2023-9-1 5:22:51 Delta Etot -0.00235133068763\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:51 Iteration 7 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:51 Total Energy -40.2309590803\r\n",
+      "T00 ERR ... 2023-9-1 5:22:51 DIIs error 2.04315895085e-05\r\n",
+      "T00 ERR ... 2023-9-1 5:22:51 Delta Etot -2.5489591593e-07\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:51 Iteration 8 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:51 Total Energy -40.2309590805\r\n",
+      "T00 ERR ... 2023-9-1 5:22:51 DIIs error 1.08205770218e-05\r\n",
+      "T00 ERR ... 2023-9-1 5:22:51 Delta Etot -2.43076669904e-10\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:51 Iteration 9 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:51 Total Energy -40.2309590809\r\n",
+      "T00 ERR ... 2023-9-1 5:22:51 DIIs error 3.49759930662e-06\r\n",
+      "T00 ERR ... 2023-9-1 5:22:51 Delta Etot -3.88915566418e-10\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:51 Iteration 10 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:51 Total Energy -40.2309590809\r\n",
+      "T00 ERR ... 2023-9-1 5:22:51 DIIs error 9.09315477537e-07\r\n",
+      "T00 ERR ... 2023-9-1 5:22:51 Delta Etot -4.52473614132e-11\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:51 Iteration 11 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:51 Total Energy -40.230959081\r\n",
+      "T00 ERR ... 2023-9-1 5:22:51 DIIs error 1.36306170149e-09\r\n",
+      "T00 ERR ... 2023-9-1 5:22:51 Delta Etot -3.01980662698e-12\r\n",
+      "T00 ERR ... 2023-9-1 5:22:51 Total Energy has converged to -3.01980663e-12[Ha] after 11 iterations. DIIS error is converged up to 1.3630617e-09\r\n",
+      "T00 ERR ... 2023-9-1 5:22:51 Final Single Point Energy -40.230959081 Ha\r\n",
+      "T00 ERR ... 2023-9-1 5:22:51 Final Local Exc contribution -5.18429663115 Ha\r\n",
+      "T00 ERR ... 2023-9-1 5:22:51 Final Non Local Ex contribution -1.63926628975 Ha\r\n",
       "T00 ERR ...   Orbital energies: \r\n",
       "T00 ERR ...   index occupation energy(Hartree) \r\n",
       "T00 ERR ...      0      2   -10.1479486478\r\n",
@@ -16430,17 +16430,17 @@
       "T00 ERR ...     14      0   +1.0904231683\r\n",
       "T00 ERR ...     15      0   +1.0921195357\r\n",
       "T00 ERR ...     16      0   +1.7121078357\r\n",
-      "T00 ERR ... 2023-8-25 5:25:3 Electric Dipole is[e*bohr]:\r\n",
+      "T00 ERR ... 2023-9-1 5:22:51 Electric Dipole is[e*bohr]:\r\n",
       "\t\t dx=0.0193606710084\r\n",
       "\t\t dy=0.0353547140009\r\n",
-      "\t\t dz=-0.0142953891773\r\n",
+      "\t\t dz=-0.0142953891774\r\n",
       "T00 ERR ... Writing result to temp.orb\r\n",
-      "T00 ERR ... 2023-8-25 5:25:3 DFT calculation took 2.781872986 seconds.\r\n",
-      "T00 ERR ... 2023-8-25 5:25:3 RPA level range [0:16]\r\n",
-      "T00 ERR ... 2023-8-25 5:25:3 GW  level range [0:16]\r\n",
-      "T00 ERR ... 2023-8-25 5:25:3 BSE level range occ[0:4]  virt[5:16]\r\n",
+      "T00 ERR ... 2023-9-1 5:22:51 DFT calculation took 2.637151359 seconds.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:51 RPA level range [0:16]\r\n",
+      "T00 ERR ... 2023-9-1 5:22:51 GW  level range [0:16]\r\n",
+      "T00 ERR ... 2023-9-1 5:22:51 BSE level range occ[0:4]  virt[5:16]\r\n",
       "T00 ERR ...  BSE type: full\r\n",
-      "T00 ERR ... 2023-8-25 5:25:3 BSE Hamiltonian has size 120x120\r\n",
+      "T00 ERR ... 2023-9-1 5:22:51 BSE Hamiltonian has size 120x120\r\n",
       "T00 ERR ...  BSE without Hqp offdiagonal elements\r\n",
       "T00 ERR ...  Running GW as: G0W0\r\n",
       "T00 ERR ...  qp_sc_limit [Hartree]: 1e-05\r\n",
@@ -16455,26 +16455,26 @@
       "T00 ERR ...  QP solver: grid\r\n",
       "T00 ERR ...  QP grid steps: 1001\r\n",
       "T00 ERR ...  QP grid spacing: 0.001\r\n",
-      "T00 ERR ... 2023-8-25 5:25:3 Using 2 threads\r\n",
-      "T00 ERR ... 2023-8-25 5:25:3 Using native Eigen implementation, no BLAS overload \r\n",
-      "T00 ERR ... 2023-8-25 5:25:3 Molecule Coordinates [A] \r\n",
+      "T00 ERR ... 2023-9-1 5:22:51 Using 2 threads\r\n",
+      "T00 ERR ... 2023-9-1 5:22:51 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2023-9-1 5:22:51 Molecule Coordinates [A] \r\n",
       "T00 ERR ...     0    C   30.3000 1.2704 5.5205\r\n",
       "T00 ERR ...     1    H   31.2392 1.4802 6.0301\r\n",
       "T00 ERR ...     2    H   30.4910 0.6554 4.6433\r\n",
       "T00 ERR ...     3    H   29.8500 2.2100 5.2100\r\n",
       "T00 ERR ...     4    H   29.6200 0.7500 6.2000\r\n",
-      "T00 ERR ... 2023-8-25 5:25:3 DFT data was created by xtp\r\n",
-      "T00 ERR ... 2023-8-25 5:25:3 Loaded DFT Basis Set 3-21G\r\n",
-      "T00 ERR ... 2023-8-25 5:25:3 Filled DFT Basis of size 17\r\n",
-      "T00 ERR ... 2023-8-25 5:25:3 Loaded Auxbasis Set aux-def2-svp\r\n",
-      "T00 ERR ... 2023-8-25 5:25:3 Filled Auxbasis of size 104\r\n",
-      "T00 ERR ... 2023-8-25 5:25:3 Calculating Mmn_beta (3-center-repulsion x orbitals)  \r\n",
-      "T00 ERR ... 2023-8-25 5:25:3 Calculated Mmn_beta (3-center-repulsion x orbitals)  \r\n",
-      "T00 ERR ... 2023-8-25 5:25:3 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH\r\n",
-      "T00 ERR ... 2023-8-25 5:25:3 Set hybrid exchange factor: 0.25\r\n",
-      "T00 ERR ... 2023-8-25 5:25:3 Calculated exchange-correlation expectation values \r\n",
-      "T00 ERR ... 2023-8-25 5:25:3 Calculated Hartree exchange contribution\r\n",
-      "T00 ERR ... 2023-8-25 5:25:3 Scissor shifting DFT energies by: 0 Hrt\r\n",
+      "T00 ERR ... 2023-9-1 5:22:51 DFT data was created by xtp\r\n",
+      "T00 ERR ... 2023-9-1 5:22:51 Loaded DFT Basis Set 3-21G\r\n",
+      "T00 ERR ... 2023-9-1 5:22:51 Filled DFT Basis of size 17\r\n",
+      "T00 ERR ... 2023-9-1 5:22:51 Loaded Auxbasis Set aux-def2-svp\r\n",
+      "T00 ERR ... 2023-9-1 5:22:51 Filled Auxbasis of size 104\r\n",
+      "T00 ERR ... 2023-9-1 5:22:51 Calculating Mmn_beta (3-center-repulsion x orbitals)  \r\n",
+      "T00 ERR ... 2023-9-1 5:22:51 Calculated Mmn_beta (3-center-repulsion x orbitals)  \r\n",
+      "T00 ERR ... 2023-9-1 5:22:51 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH\r\n",
+      "T00 ERR ... 2023-9-1 5:22:52 Set hybrid exchange factor: 0.25\r\n",
+      "T00 ERR ... 2023-9-1 5:22:52 Calculated exchange-correlation expectation values \r\n",
+      "T00 ERR ... 2023-9-1 5:22:52 Calculated Hartree exchange contribution\r\n",
+      "T00 ERR ... 2023-9-1 5:22:52 Scissor shifting DFT energies by: 0 Hrt\r\n",
       "T00 ERR ...   ====== Perturbative quasiparticle energies (Hartree) ====== \r\n",
       "T00 ERR ...    DeltaHLGap = +0.215514 Hartree\r\n",
       "T00 ERR ...   Level =    0 DFT = -10.1479 VXC = -1.7031 S-X = -2.6689 S-C = +0.5631 GWA = -10.5506\r\n",
@@ -16494,8 +16494,8 @@
       "T00 ERR ...   Level =   14 DFT = +1.0904 VXC = -0.3953 S-X = -0.1271 S-C = -0.1730 GWA = +1.1857\r\n",
       "T00 ERR ...   Level =   15 DFT = +1.0921 VXC = -0.3946 S-X = -0.1268 S-C = -0.1726 GWA = +1.1873\r\n",
       "T00 ERR ...   Level =   16 DFT = +1.7121 VXC = -0.3559 S-X = -0.1045 S-C = -0.0297 GWA = +1.9338\r\n",
-      "T00 ERR ... 2023-8-25 5:25:3 Calculated offdiagonal part of Sigma  \r\n",
-      "T00 ERR ... 2023-8-25 5:25:3 Full quasiparticle Hamiltonian  \r\n",
+      "T00 ERR ... 2023-9-1 5:22:52 Calculated offdiagonal part of Sigma  \r\n",
+      "T00 ERR ... 2023-9-1 5:22:52 Full quasiparticle Hamiltonian  \r\n",
       "T00 ERR ...   ====== Diagonalized quasiparticle energies (Hartree) ====== \r\n",
       "T00 ERR ...   Level =    0 PQP = -10.550598 DQP = -10.550784 \r\n",
       "T00 ERR ...   Level =    1 PQP = -0.824112 DQP = -0.824557 \r\n",
@@ -16514,23 +16514,23 @@
       "T00 ERR ...   Level =   14 PQP = +1.185716 DQP = +1.191519 \r\n",
       "T00 ERR ...   Level =   15 PQP = +1.187304 DQP = +1.289811 \r\n",
       "T00 ERR ...   Level =   16 PQP = +1.933788 DQP = +1.947619 \r\n",
-      "T00 ERR ... 2023-8-25 5:25:3 Diagonalized QP Hamiltonian  \r\n",
-      "T00 ERR ... 2023-8-25 5:25:3 GW calculation took 0.202864763 seconds.\r\n",
-      "T00 ERR ... 2023-8-25 5:25:3 Setup Full triplet hamiltonian \r\n",
-      "T00 ERR ... 2023-8-25 5:25:3 Davidson Solver using 2 threads.\r\n",
-      "T00 ERR ... 2023-8-25 5:25:3 Tolerance : 0.0001\r\n",
-      "T00 ERR ... 2023-8-25 5:25:3 DPR Correction\r\n",
-      "T00 ERR ... 2023-8-25 5:25:3 Matrix size : 120x120\r\n",
-      "T00 ERR ... 2023-8-25 5:25:3 iter\tSearch Space\tNorm\r\n",
-      "T00 ERR ... 2023-8-25 5:25:3    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:25:3    1           35 \t 1.41e-02 \t  0.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:25:3    2           50 \t 8.59e-04 \t 10.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:25:3    3           62 \t 2.81e-05 \t 100.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:25:3 Davidson converged after 3 iterations.\r\n",
-      "T00 ERR ... 2023-8-25 5:25:3-----------------------------------\r\n",
-      "T00 ERR ... 2023-8-25 5:25:3- Davidson ran for 0.011777283secs.\r\n",
-      "T00 ERR ... 2023-8-25 5:25:3-----------------------------------\r\n",
-      "T00 ERR ... 2023-8-25 5:25:3 Solved BSE for triplets \r\n",
+      "T00 ERR ... 2023-9-1 5:22:52 Diagonalized QP Hamiltonian  \r\n",
+      "T00 ERR ... 2023-9-1 5:22:52 GW calculation took 0.190912143 seconds.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:52 Setup Full triplet hamiltonian \r\n",
+      "T00 ERR ... 2023-9-1 5:22:52 Davidson Solver using 2 threads.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:52 Tolerance : 0.0001\r\n",
+      "T00 ERR ... 2023-9-1 5:22:52 DPR Correction\r\n",
+      "T00 ERR ... 2023-9-1 5:22:52 Matrix size : 120x120\r\n",
+      "T00 ERR ... 2023-9-1 5:22:52 iter\tSearch Space\tNorm\r\n",
+      "T00 ERR ... 2023-9-1 5:22:52    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:22:52    1           35 \t 1.41e-02 \t  0.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:22:52    2           50 \t 8.59e-04 \t 10.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:22:52    3           62 \t 2.81e-05 \t 100.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:22:52 Davidson converged after 3 iterations.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:52-----------------------------------\r\n",
+      "T00 ERR ... 2023-9-1 5:22:52- Davidson ran for 0.01580502secs.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:52-----------------------------------\r\n",
+      "T00 ERR ... 2023-9-1 5:22:52 Solved BSE for triplets \r\n",
       "T00 ERR ...   ====== triplet energies (eV) ====== \r\n",
       "T00 ERR ...   T =    1 Omega = +11.590450210928 eV  lamdba = +106.98 nm <FT> = +22.7900 <K_d> = -11.1996\r\n",
       "T00 ERR ...    \r\n",
@@ -16538,7 +16538,7 @@
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =    3 Omega = +11.827074595569 eV  lamdba = +104.84 nm <FT> = +22.4832 <K_d> = -10.6561\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =    4 Omega = +11.875195227654 eV  lamdba = +104.42 nm <FT> = +22.4500 <K_d> = -10.5748\r\n",
+      "T00 ERR ...   T =    4 Omega = +11.875195227655 eV  lamdba = +104.42 nm <FT> = +22.4500 <K_d> = -10.5748\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =    5 Omega = +13.656657594868 eV  lamdba = +90.80 nm <FT> = +22.2470 <K_d> = -8.5903\r\n",
       "T00 ERR ...    \r\n",
@@ -16546,7 +16546,7 @@
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =    7 Omega = +13.943259371057 eV  lamdba = +88.93 nm <FT> = +22.3952 <K_d> = -8.4520\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =    8 Omega = +14.129640172460 eV  lamdba = +87.76 nm <FT> = +22.7313 <K_d> = -8.6017\r\n",
+      "T00 ERR ...   T =    8 Omega = +14.129640172461 eV  lamdba = +87.76 nm <FT> = +22.7313 <K_d> = -8.6017\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+1    : 72.0%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =    9 Omega = +14.226372414743 eV  lamdba = +87.16 nm <FT> = +22.8418 <K_d> = -8.6154\r\n",
@@ -16554,51 +16554,51 @@
       "T00 ERR ...   T =   10 Omega = +14.374676546668 eV  lamdba = +86.26 nm <FT> = +22.8660 <K_d> = -8.4913\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+2    : 56.1%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ... 2023-8-25 5:25:3 Setup Full singlet hamiltonian \r\n",
-      "T00 ERR ... 2023-8-25 5:25:3 Davidson Solver using 2 threads.\r\n",
-      "T00 ERR ... 2023-8-25 5:25:3 Tolerance : 0.0001\r\n",
-      "T00 ERR ... 2023-8-25 5:25:3 DPR Correction\r\n",
-      "T00 ERR ... 2023-8-25 5:25:3 Matrix size : 120x120\r\n",
-      "T00 ERR ... 2023-8-25 5:25:3 iter\tSearch Space\tNorm\r\n",
-      "T00 ERR ... 2023-8-25 5:25:3    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:25:3    1           35 \t 1.29e-02 \t  0.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:25:3    2           50 \t 9.32e-04 \t 40.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:25:3    3           61 \t 3.38e-05 \t 100.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:25:3 Davidson converged after 3 iterations.\r\n",
-      "T00 ERR ... 2023-8-25 5:25:3-----------------------------------\r\n",
-      "T00 ERR ... 2023-8-25 5:25:3- Davidson ran for 0.0128356secs.\r\n",
-      "T00 ERR ... 2023-8-25 5:25:3-----------------------------------\r\n",
-      "T00 ERR ... 2023-8-25 5:25:3 Solved BSE for singlets \r\n",
+      "T00 ERR ... 2023-9-1 5:22:52 Setup Full singlet hamiltonian \r\n",
+      "T00 ERR ... 2023-9-1 5:22:52 Davidson Solver using 2 threads.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:52 Tolerance : 0.0001\r\n",
+      "T00 ERR ... 2023-9-1 5:22:52 DPR Correction\r\n",
+      "T00 ERR ... 2023-9-1 5:22:52 Matrix size : 120x120\r\n",
+      "T00 ERR ... 2023-9-1 5:22:52 iter\tSearch Space\tNorm\r\n",
+      "T00 ERR ... 2023-9-1 5:22:52    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:22:52    1           35 \t 1.29e-02 \t  0.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:22:52    2           50 \t 9.32e-04 \t 40.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:22:52    3           61 \t 3.38e-05 \t 100.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:22:52 Davidson converged after 3 iterations.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:52-----------------------------------\r\n",
+      "T00 ERR ... 2023-9-1 5:22:52- Davidson ran for 0.012659016secs.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:52-----------------------------------\r\n",
+      "T00 ERR ... 2023-9-1 5:22:52 Solved BSE for singlets \r\n",
       "T00 ERR ...   ====== singlet energies (eV) ====== \r\n",
       "T00 ERR ...   S =    1 Omega = +13.838549782372 eV  lamdba = +89.60 nm <FT> = +21.2209 <K_x> = +0.9776 <K_d> = -8.3599\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.5302 dy = +0.4089 dz = -0.3397 |d|^2 = +0.5638 f = +0.1911\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.5302 dy = -0.4089 dz = +0.3397 |d|^2 = +0.5638 f = +0.1911\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+0    : 98.7%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    2 Omega = +13.899924493520 eV  lamdba = +89.21 nm <FT> = +21.2939 <K_x> = +1.0287 <K_d> = -8.4227\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1896 dy = +0.6257 dz = +0.4731 |d|^2 = +0.6513 f = +0.2218\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1896 dy = -0.6257 dz = -0.4731 |d|^2 = +0.6513 f = +0.2218\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+0    : 97.0%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =    3 Omega = +13.966211980021 eV  lamdba = +88.79 nm <FT> = +21.3573 <K_x> = +1.1860 <K_d> = -8.5770\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.6224 dy = +0.3190 dz = -0.6421 |d|^2 = +0.9014 f = +0.3084\r\n",
+      "T00 ERR ...   S =    3 Omega = +13.966211980022 eV  lamdba = +88.79 nm <FT> = +21.3573 <K_x> = +1.1860 <K_d> = -8.5770\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.6224 dy = -0.3190 dz = +0.6421 |d|^2 = +0.9014 f = +0.3084\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+0    : 97.5%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    4 Omega = +14.551152045788 eV  lamdba = +85.22 nm <FT> = +22.7162 <K_x> = +0.3387 <K_d> = -8.5038\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1704 dy = -0.0702 dz = +0.0443 |d|^2 = +0.0359 f = +0.0128\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1704 dy = +0.0702 dz = -0.0443 |d|^2 = +0.0359 f = +0.0128\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+1    : 77.0%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    5 Omega = +14.601152862158 eV  lamdba = +84.92 nm <FT> = +22.7822 <K_x> = +0.3232 <K_d> = -8.5043\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0460 dy = -0.1295 dz = -0.2160 |d|^2 = +0.0656 f = +0.0234\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0460 dy = +0.1295 dz = +0.2160 |d|^2 = +0.0656 f = +0.0234\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+1    : 60.6%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    6 Omega = +14.637499005976 eV  lamdba = +84.71 nm <FT> = +22.8481 <K_x> = +0.2777 <K_d> = -8.4883\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1206 dy = +0.0280 dz = -0.0821 |d|^2 = +0.0221 f = +0.0079\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1206 dy = -0.0280 dz = +0.0821 |d|^2 = +0.0221 f = +0.0079\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+2    : 55.6%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    7 Omega = +14.990772476224 eV  lamdba = +82.72 nm <FT> = +22.8543 <K_x> = +0.7066 <K_d> = -8.5701\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0540 dy = -0.0878 dz = -0.0594 |d|^2 = +0.0142 f = +0.0052\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0540 dy = +0.0878 dz = +0.0594 |d|^2 = +0.0142 f = +0.0052\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    8 Omega = +15.014770780725 eV  lamdba = +82.59 nm <FT> = +22.9068 <K_x> = +0.6670 <K_d> = -8.5591\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0179 dy = -0.0439 dz = +0.0304 |d|^2 = +0.0032 f = +0.0012\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0179 dy = +0.0439 dz = -0.0304 |d|^2 = +0.0032 f = +0.0012\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+3    : 70.5%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    9 Omega = +15.998982402875 eV  lamdba = +77.50 nm <FT> = +23.1683 <K_x> = +2.1886 <K_d> = -9.3578\r\n",
@@ -16608,42 +16608,42 @@
       "T00 ERR ...   S =   10 Omega = +16.031811994955 eV  lamdba = +77.35 nm <FT> = +23.2251 <K_x> = +2.2797 <K_d> = -9.4730\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.4409 dy = +1.0818 dz = +0.8258 |d|^2 = +2.0466 f = +0.8039\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:25:3 BSE calculation took 0.02819474 seconds.\r\n",
-      "T00 ERR ... 2023-8-25 5:25:3 GWBSE calculation finished \r\n",
+      "T00 ERR ... 2023-9-1 5:22:52 BSE calculation took 0.032010341 seconds.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:52 GWBSE calculation finished \r\n",
       "T00 ERR ... Next State is: s1\r\n",
-      "T00 ERR ... 2023-8-25 5:25:3 Evaluating polarregion 1\r\n",
-      "T00 ERR ... 2023-8-25 5:25:3 Evaluating interaction between polarregion 1 and qmregion 0\r\n",
+      "T00 ERR ... 2023-9-1 5:22:52 Evaluating polarregion 1\r\n",
+      "T00 ERR ... 2023-9-1 5:22:52 Evaluating interaction between polarregion 1 and qmregion 0\r\n",
       "T00 ERR ... Next State is: s1\r\n",
-      "T00 ERR ... 2023-8-25 5:25:4 Evaluating interaction between polarregion 1 and staticregion 2\r\n",
-      "T00 ERR ... 2023-8-25 5:25:4 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n",
-      "T00 ERR ... 2023-8-25 5:25:4 CG: #iterations: 1, estimated error: 4.81073266792e-05\r\n",
+      "T00 ERR ... 2023-9-1 5:22:52 Evaluating interaction between polarregion 1 and staticregion 2\r\n",
+      "T00 ERR ... 2023-9-1 5:22:52 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:52 CG: #iterations: 1, estimated error: 4.81073267144e-05\r\n",
       "T00 ERR ...   Total static energy [hrt]= 0.0009102654542\r\n",
       "T00 ERR ...   Total polar energy [hrt]= 0.0008138909845\r\n",
       "T00 ERR ...  Total energy [hrt]= 0.001724156439\r\n",
-      "T00 ERR ... 2023-8-25 5:25:4 Evaluating staticregion 2\r\n",
-      "T00 ERR ... 2023-8-25 5:25:4 Writing checkpoint to checkpoint_iter_9.hdf5\r\n",
-      "T00 ERR ...  Region:qmregion 0 is not converged deltaE=3.124694274e-06 RMS Dmat=0.0001436156627 MaxDmat=0.0008267815798\r\n",
-      "T00 ERR ... 2023-8-25 5:25:4 Region:polarregion 1 is converged deltaE=1.453495101e-06\r\n",
-      "T00 ERR ... 2023-8-25 5:25:4 --Total Energy all regions -39.7206776\r\n",
-      "T00 ERR ... 2023-8-25 5:25:4 --Inter Region SCF Iteration 10 of 50\r\n",
-      "T00 ERR ... 2023-8-25 5:25:4 Evaluating qmregion 0\r\n",
-      "T00 ERR ... 2023-8-25 5:25:4 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
-      "T00 ERR ... 2023-8-25 5:25:4 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
+      "T00 ERR ... 2023-9-1 5:22:52 Evaluating staticregion 2\r\n",
+      "T00 ERR ... 2023-9-1 5:22:52 Writing checkpoint to checkpoint_iter_9.hdf5\r\n",
+      "T00 ERR ...  Region:qmregion 0 is not converged deltaE=3.124694267e-06 RMS Dmat=0.0001436156629 MaxDmat=0.0008267815808\r\n",
+      "T00 ERR ... 2023-9-1 5:22:52 Region:polarregion 1 is converged deltaE=1.453495103e-06\r\n",
+      "T00 ERR ... 2023-9-1 5:22:52 --Total Energy all regions -39.7206776\r\n",
+      "T00 ERR ... 2023-9-1 5:22:52 --Inter Region SCF Iteration 10 of 50\r\n",
+      "T00 ERR ... 2023-9-1 5:22:52 Evaluating qmregion 0\r\n",
+      "T00 ERR ... 2023-9-1 5:22:52 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
+      "T00 ERR ... 2023-9-1 5:22:52 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
       "T00 ERR ... Running DFT calculation\r\n",
-      "T00 ERR ... 2023-8-25 5:25:4 Using 2 threads\r\n",
-      "T00 ERR ... 2023-8-25 5:25:4 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2023-9-1 5:22:52 Using 2 threads\r\n",
+      "T00 ERR ... 2023-9-1 5:22:52 Using native Eigen implementation, no BLAS overload \r\n",
       "T00 ERR ...  Molecule Coordinates [A] \r\n",
       "T00 ERR ...   C   +30.3000 +1.2704 +5.5205\r\n",
       "T00 ERR ...   H   +31.2392 +1.4802 +6.0301\r\n",
       "T00 ERR ...   H   +30.4910 +0.6554 +4.6433\r\n",
       "T00 ERR ...   H   +29.8500 +2.2100 +5.2100\r\n",
       "T00 ERR ...   H   +29.6200 +0.7500 +6.2000\r\n",
-      "T00 ERR ... 2023-8-25 5:25:4 Loaded DFT Basis Set 3-21G with 17 functions\r\n",
-      "T00 ERR ... 2023-8-25 5:25:4 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
-      "T00 ERR ... 2023-8-25 5:25:4 Total number of electrons: 10\r\n",
-      "T00 ERR ... 2023-8-25 5:25:4 Smallest value of AOOverlap matrix is 0.03364074275\r\n",
-      "T00 ERR ... 2023-8-25 5:25:4 Removed 0 basisfunction from inverse overlap matrix\r\n",
-      "T00 ERR ... 2023-8-25 5:25:4 Convergence Options:\r\n",
+      "T00 ERR ... 2023-9-1 5:22:52 Loaded DFT Basis Set 3-21G with 17 functions\r\n",
+      "T00 ERR ... 2023-9-1 5:22:52 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
+      "T00 ERR ... 2023-9-1 5:22:52 Total number of electrons: 10\r\n",
+      "T00 ERR ... 2023-9-1 5:22:52 Smallest value of AOOverlap matrix is 0.03364074275\r\n",
+      "T00 ERR ... 2023-9-1 5:22:52 Removed 0 basisfunction from inverse overlap matrix\r\n",
+      "T00 ERR ... 2023-9-1 5:22:52 Convergence Options:\r\n",
       "T00 ERR ... \t\t Delta E [Ha]: 1e-07\r\n",
       "T00 ERR ... \t\t DIIS max error: 1e-07\r\n",
       "T00 ERR ... \t\t DIIS histlength: 20\r\n",
@@ -16653,10 +16653,10 @@
       "T00 ERR ... \t\t Levelshift[Ha]: 0\r\n",
       "T00 ERR ... \t\t Levelshift end: 0.2\r\n",
       "T00 ERR ... \t\t Mixing Parameter alpha: 0.7\r\n",
-      "T00 ERR ... 2023-8-25 5:25:4 Setup invariant parts of Electron Repulsion integrals \r\n",
-      "T00 ERR ... 2023-8-25 5:25:4 Constructed independent particle hamiltonian \r\n",
-      "T00 ERR ... 2023-8-25 5:25:4 Nuclear Repulsion Energy is 13.4434088\r\n",
-      "T00 ERR ... 2023-8-25 5:25:4 1350 External sites\r\n",
+      "T00 ERR ... 2023-9-1 5:22:52 Setup invariant parts of Electron Repulsion integrals \r\n",
+      "T00 ERR ... 2023-9-1 5:22:52 Constructed independent particle hamiltonian \r\n",
+      "T00 ERR ... 2023-9-1 5:22:52 Nuclear Repulsion Energy is 13.4434088\r\n",
+      "T00 ERR ... 2023-9-1 5:22:52 1350 External sites\r\n",
       "T00 ERR ...  Name      Coordinates[a0]     charge[e]         dipole[e*a0]    \r\n",
       "T00 ERR ...   C   +63.8902 +7.9543 +11.0171   -0.3282   +0.0090 +0.0011 -0.0060\r\n",
       "T00 ERR ...   H   +62.3892 +6.5470 +10.9796   +0.0824   +0.0094 +0.0029 -0.0001\r\n",
@@ -16710,78 +16710,78 @@
       "T00 ERR ...   H   +63.3627 +17.1020 +18.3492   +0.0819   -0.0014 -0.0005 +0.0014\r\n",
       "T00 ERR ...               ... (1300 sites not displayed)\r\n",
       "\r\n",
-      "T00 ERR ... 2023-8-25 5:25:4 Filled DFT external multipole potential matrix\r\n",
-      "T00 ERR ... 2023-8-25 5:25:4 Nuclei-external site interaction energy 0.0204347161\r\n",
-      "T00 ERR ... 2023-8-25 5:25:4 Using hybrid functional with alpha=0.25\r\n",
-      "T00 ERR ... 2023-8-25 5:25:4 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
-      "T00 ERR ... 2023-8-25 5:25:4 Setup Initial Guess using: atom\r\n",
-      "T00 ERR ... 2023-8-25 5:25:4 Calculating atom density for Cadding at \r\n",
+      "T00 ERR ... 2023-9-1 5:22:52 Filled DFT external multipole potential matrix\r\n",
+      "T00 ERR ... 2023-9-1 5:22:52 Nuclei-external site interaction energy 0.0204347161\r\n",
+      "T00 ERR ... 2023-9-1 5:22:52 Using hybrid functional with alpha=0.25\r\n",
+      "T00 ERR ... 2023-9-1 5:22:52 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
+      "T00 ERR ... 2023-9-1 5:22:52 Setup Initial Guess using: atom\r\n",
+      "T00 ERR ... 2023-9-1 5:22:52 Calculating atom density for Cadding at \r\n",
       " position\r\n",
       "\r\n",
-      "T00 ERR ... 2023-8-25 5:25:5 Calculating atom density for Hadding at \r\n",
+      "T00 ERR ... 2023-9-1 5:22:53 Calculating atom density for Hadding at \r\n",
       " position\r\n",
       "\r\n",
-      "T00 ERR ... 2023-8-25 5:25:5 STARTING SCF cycle\r\n",
+      "T00 ERR ... 2023-9-1 5:22:54 STARTING SCF cycle\r\n",
       "T00 ERR ...  --------------------------------------------------------------------------\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:25:5 Iteration 1 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:25:5 Total Energy -40.1456604338\r\n",
-      "T00 ERR ... 2023-8-25 5:25:5 DIIs error 0.219656568785\r\n",
-      "T00 ERR ... 2023-8-25 5:25:5 Delta Etot 0\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:25:5 Iteration 2 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:25:5 Total Energy -40.1815788354\r\n",
-      "T00 ERR ... 2023-8-25 5:25:5 DIIs error 0.128764126716\r\n",
-      "T00 ERR ... 2023-8-25 5:25:5 Delta Etot -0.035918401647\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:25:5 Iteration 3 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:25:6 Total Energy -40.1980530614\r\n",
-      "T00 ERR ... 2023-8-25 5:25:6 DIIs error 0.0793380631784\r\n",
-      "T00 ERR ... 2023-8-25 5:25:6 Delta Etot -0.016474225941\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:25:6 Iteration 4 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:25:6 Total Energy -40.2287137776\r\n",
-      "T00 ERR ... 2023-8-25 5:25:6 DIIs error 0.0296185989468\r\n",
-      "T00 ERR ... 2023-8-25 5:25:6 Delta Etot -0.0306607162724\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:25:6 Iteration 5 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:25:6 Total Energy -40.2286058958\r\n",
-      "T00 ERR ... 2023-8-25 5:25:6 DIIs error 0.0311986456688\r\n",
-      "T00 ERR ... 2023-8-25 5:25:6 Delta Etot 0.000107881870157\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:25:6 Iteration 6 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:25:6 Total Energy -40.2309572264\r\n",
-      "T00 ERR ... 2023-8-25 5:25:6 DIIs error 0.000318946537672\r\n",
-      "T00 ERR ... 2023-8-25 5:25:6 Delta Etot -0.00235133061725\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:25:6 Iteration 7 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:25:6 Total Energy -40.2309574813\r\n",
-      "T00 ERR ... 2023-8-25 5:25:6 DIIs error 2.04304566827e-05\r\n",
-      "T00 ERR ... 2023-8-25 5:25:6 Delta Etot -2.54895034857e-07\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:25:6 Iteration 8 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:25:6 Total Energy -40.2309574815\r\n",
-      "T00 ERR ... 2023-8-25 5:25:6 DIIs error 1.08204648032e-05\r\n",
-      "T00 ERR ... 2023-8-25 5:25:6 Delta Etot -2.43062459049e-10\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:25:6 Iteration 9 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:25:6 Total Energy -40.2309574819\r\n",
-      "T00 ERR ... 2023-8-25 5:25:6 DIIs error 3.49909563029e-06\r\n",
-      "T00 ERR ... 2023-8-25 5:25:6 Delta Etot -3.88823195863e-10\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:25:6 Iteration 10 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:25:6 Total Energy -40.230957482\r\n",
-      "T00 ERR ... 2023-8-25 5:25:6 DIIs error 9.09400773513e-07\r\n",
-      "T00 ERR ... 2023-8-25 5:25:6 Delta Etot -4.53326265415e-11\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:25:6 Iteration 11 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:25:7 Total Energy -40.230957482\r\n",
-      "T00 ERR ... 2023-8-25 5:25:7 DIIs error 1.3629597585e-09\r\n",
-      "T00 ERR ... 2023-8-25 5:25:7 Delta Etot -3.02691205434e-12\r\n",
-      "T00 ERR ... 2023-8-25 5:25:7 Total Energy has converged to -3.02691205e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36295976e-09\r\n",
-      "T00 ERR ... 2023-8-25 5:25:7 Final Single Point Energy -40.230957482 Ha\r\n",
-      "T00 ERR ... 2023-8-25 5:25:7 Final Local Exc contribution -5.18429662622 Ha\r\n",
-      "T00 ERR ... 2023-8-25 5:25:7 Final Non Local Ex contribution -1.63926628795 Ha\r\n",
+      "T00 ERR ... 2023-9-1 5:22:54 Iteration 1 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:54 Total Energy -40.1456604338\r\n",
+      "T00 ERR ... 2023-9-1 5:22:54 DIIs error 0.219656568785\r\n",
+      "T00 ERR ... 2023-9-1 5:22:54 Delta Etot 0\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:54 Iteration 2 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:54 Total Energy -40.1815788354\r\n",
+      "T00 ERR ... 2023-9-1 5:22:54 DIIs error 0.128764126716\r\n",
+      "T00 ERR ... 2023-9-1 5:22:54 Delta Etot -0.035918401647\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:54 Iteration 3 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:54 Total Energy -40.1980530614\r\n",
+      "T00 ERR ... 2023-9-1 5:22:54 DIIs error 0.0793380631784\r\n",
+      "T00 ERR ... 2023-9-1 5:22:54 Delta Etot -0.016474225941\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:54 Iteration 4 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:54 Total Energy -40.2287137776\r\n",
+      "T00 ERR ... 2023-9-1 5:22:54 DIIs error 0.0296185989468\r\n",
+      "T00 ERR ... 2023-9-1 5:22:54 Delta Etot -0.0306607162724\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:54 Iteration 5 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:54 Total Energy -40.2286058958\r\n",
+      "T00 ERR ... 2023-9-1 5:22:54 DIIs error 0.0311986456688\r\n",
+      "T00 ERR ... 2023-9-1 5:22:54 Delta Etot 0.000107881870207\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:54 Iteration 6 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:54 Total Energy -40.2309572264\r\n",
+      "T00 ERR ... 2023-9-1 5:22:54 DIIs error 0.000318946537665\r\n",
+      "T00 ERR ... 2023-9-1 5:22:54 Delta Etot -0.00235133061729\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:54 Iteration 7 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:54 Total Energy -40.2309574813\r\n",
+      "T00 ERR ... 2023-9-1 5:22:54 DIIs error 2.04304566761e-05\r\n",
+      "T00 ERR ... 2023-9-1 5:22:54 Delta Etot -2.54895056173e-07\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:54 Iteration 8 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:55 Total Energy -40.2309574815\r\n",
+      "T00 ERR ... 2023-9-1 5:22:55 DIIs error 1.08204648162e-05\r\n",
+      "T00 ERR ... 2023-9-1 5:22:55 Delta Etot -2.4300561563e-10\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:55 Iteration 9 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:55 Total Energy -40.2309574819\r\n",
+      "T00 ERR ... 2023-9-1 5:22:55 DIIs error 3.49909563501e-06\r\n",
+      "T00 ERR ... 2023-9-1 5:22:55 Delta Etot -3.88908460991e-10\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:55 Iteration 10 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:55 Total Energy -40.230957482\r\n",
+      "T00 ERR ... 2023-9-1 5:22:55 DIIs error 9.09400771942e-07\r\n",
+      "T00 ERR ... 2023-9-1 5:22:55 Delta Etot -4.52473614132e-11\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:55 Iteration 11 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:55 Total Energy -40.230957482\r\n",
+      "T00 ERR ... 2023-9-1 5:22:55 DIIs error 1.36294151202e-09\r\n",
+      "T00 ERR ... 2023-9-1 5:22:55 Delta Etot -3.04112290905e-12\r\n",
+      "T00 ERR ... 2023-9-1 5:22:55 Total Energy has converged to -3.04112291e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36294151e-09\r\n",
+      "T00 ERR ... 2023-9-1 5:22:55 Final Single Point Energy -40.230957482 Ha\r\n",
+      "T00 ERR ... 2023-9-1 5:22:55 Final Local Exc contribution -5.18429662622 Ha\r\n",
+      "T00 ERR ... 2023-9-1 5:22:55 Final Non Local Ex contribution -1.63926628795 Ha\r\n",
       "T00 ERR ...   Orbital energies: \r\n",
       "T00 ERR ...   index occupation energy(Hartree) \r\n",
       "T00 ERR ...      0      2   -10.1479484809\r\n",
@@ -16801,17 +16801,17 @@
       "T00 ERR ...     14      0   +1.0904252837\r\n",
       "T00 ERR ...     15      0   +1.0921194365\r\n",
       "T00 ERR ...     16      0   +1.7121080246\r\n",
-      "T00 ERR ... 2023-8-25 5:25:7 Electric Dipole is[e*bohr]:\r\n",
+      "T00 ERR ... 2023-9-1 5:22:55 Electric Dipole is[e*bohr]:\r\n",
       "\t\t dx=0.0193908901714\r\n",
       "\t\t dy=0.0353579235205\r\n",
       "\t\t dz=-0.0142991897414\r\n",
       "T00 ERR ... Writing result to temp.orb\r\n",
-      "T00 ERR ... 2023-8-25 5:25:7 DFT calculation took 2.771949317 seconds.\r\n",
-      "T00 ERR ... 2023-8-25 5:25:7 RPA level range [0:16]\r\n",
-      "T00 ERR ... 2023-8-25 5:25:7 GW  level range [0:16]\r\n",
-      "T00 ERR ... 2023-8-25 5:25:7 BSE level range occ[0:4]  virt[5:16]\r\n",
+      "T00 ERR ... 2023-9-1 5:22:55 DFT calculation took 2.630750865 seconds.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:55 RPA level range [0:16]\r\n",
+      "T00 ERR ... 2023-9-1 5:22:55 GW  level range [0:16]\r\n",
+      "T00 ERR ... 2023-9-1 5:22:55 BSE level range occ[0:4]  virt[5:16]\r\n",
       "T00 ERR ...  BSE type: full\r\n",
-      "T00 ERR ... 2023-8-25 5:25:7 BSE Hamiltonian has size 120x120\r\n",
+      "T00 ERR ... 2023-9-1 5:22:55 BSE Hamiltonian has size 120x120\r\n",
       "T00 ERR ...  BSE without Hqp offdiagonal elements\r\n",
       "T00 ERR ...  Running GW as: G0W0\r\n",
       "T00 ERR ...  qp_sc_limit [Hartree]: 1e-05\r\n",
@@ -16826,26 +16826,26 @@
       "T00 ERR ...  QP solver: grid\r\n",
       "T00 ERR ...  QP grid steps: 1001\r\n",
       "T00 ERR ...  QP grid spacing: 0.001\r\n",
-      "T00 ERR ... 2023-8-25 5:25:7 Using 2 threads\r\n",
-      "T00 ERR ... 2023-8-25 5:25:7 Using native Eigen implementation, no BLAS overload \r\n",
-      "T00 ERR ... 2023-8-25 5:25:7 Molecule Coordinates [A] \r\n",
+      "T00 ERR ... 2023-9-1 5:22:55 Using 2 threads\r\n",
+      "T00 ERR ... 2023-9-1 5:22:55 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2023-9-1 5:22:55 Molecule Coordinates [A] \r\n",
       "T00 ERR ...     0    C   30.3000 1.2704 5.5205\r\n",
       "T00 ERR ...     1    H   31.2392 1.4802 6.0301\r\n",
       "T00 ERR ...     2    H   30.4910 0.6554 4.6433\r\n",
       "T00 ERR ...     3    H   29.8500 2.2100 5.2100\r\n",
       "T00 ERR ...     4    H   29.6200 0.7500 6.2000\r\n",
-      "T00 ERR ... 2023-8-25 5:25:7 DFT data was created by xtp\r\n",
-      "T00 ERR ... 2023-8-25 5:25:7 Loaded DFT Basis Set 3-21G\r\n",
-      "T00 ERR ... 2023-8-25 5:25:7 Filled DFT Basis of size 17\r\n",
-      "T00 ERR ... 2023-8-25 5:25:7 Loaded Auxbasis Set aux-def2-svp\r\n",
-      "T00 ERR ... 2023-8-25 5:25:7 Filled Auxbasis of size 104\r\n",
-      "T00 ERR ... 2023-8-25 5:25:7 Calculating Mmn_beta (3-center-repulsion x orbitals)  \r\n",
-      "T00 ERR ... 2023-8-25 5:25:7 Calculated Mmn_beta (3-center-repulsion x orbitals)  \r\n",
-      "T00 ERR ... 2023-8-25 5:25:7 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH\r\n",
-      "T00 ERR ... 2023-8-25 5:25:7 Set hybrid exchange factor: 0.25\r\n",
-      "T00 ERR ... 2023-8-25 5:25:7 Calculated exchange-correlation expectation values \r\n",
-      "T00 ERR ... 2023-8-25 5:25:7 Calculated Hartree exchange contribution\r\n",
-      "T00 ERR ... 2023-8-25 5:25:7 Scissor shifting DFT energies by: 0 Hrt\r\n",
+      "T00 ERR ... 2023-9-1 5:22:55 DFT data was created by xtp\r\n",
+      "T00 ERR ... 2023-9-1 5:22:55 Loaded DFT Basis Set 3-21G\r\n",
+      "T00 ERR ... 2023-9-1 5:22:55 Filled DFT Basis of size 17\r\n",
+      "T00 ERR ... 2023-9-1 5:22:55 Loaded Auxbasis Set aux-def2-svp\r\n",
+      "T00 ERR ... 2023-9-1 5:22:55 Filled Auxbasis of size 104\r\n",
+      "T00 ERR ... 2023-9-1 5:22:55 Calculating Mmn_beta (3-center-repulsion x orbitals)  \r\n",
+      "T00 ERR ... 2023-9-1 5:22:55 Calculated Mmn_beta (3-center-repulsion x orbitals)  \r\n",
+      "T00 ERR ... 2023-9-1 5:22:55 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH\r\n",
+      "T00 ERR ... 2023-9-1 5:22:55 Set hybrid exchange factor: 0.25\r\n",
+      "T00 ERR ... 2023-9-1 5:22:55 Calculated exchange-correlation expectation values \r\n",
+      "T00 ERR ... 2023-9-1 5:22:55 Calculated Hartree exchange contribution\r\n",
+      "T00 ERR ... 2023-9-1 5:22:55 Scissor shifting DFT energies by: 0 Hrt\r\n",
       "T00 ERR ...   ====== Perturbative quasiparticle energies (Hartree) ====== \r\n",
       "T00 ERR ...    DeltaHLGap = +0.215514 Hartree\r\n",
       "T00 ERR ...   Level =    0 DFT = -10.1479 VXC = -1.7031 S-X = -2.6689 S-C = +0.5631 GWA = -10.5506\r\n",
@@ -16865,8 +16865,8 @@
       "T00 ERR ...   Level =   14 DFT = +1.0904 VXC = -0.3953 S-X = -0.1271 S-C = -0.1730 GWA = +1.1857\r\n",
       "T00 ERR ...   Level =   15 DFT = +1.0921 VXC = -0.3946 S-X = -0.1268 S-C = -0.1726 GWA = +1.1873\r\n",
       "T00 ERR ...   Level =   16 DFT = +1.7121 VXC = -0.3559 S-X = -0.1045 S-C = -0.0297 GWA = +1.9338\r\n",
-      "T00 ERR ... 2023-8-25 5:25:7 Calculated offdiagonal part of Sigma  \r\n",
-      "T00 ERR ... 2023-8-25 5:25:7 Full quasiparticle Hamiltonian  \r\n",
+      "T00 ERR ... 2023-9-1 5:22:55 Calculated offdiagonal part of Sigma  \r\n",
+      "T00 ERR ... 2023-9-1 5:22:55 Full quasiparticle Hamiltonian  \r\n",
       "T00 ERR ...   ====== Diagonalized quasiparticle energies (Hartree) ====== \r\n",
       "T00 ERR ...   Level =    0 PQP = -10.550598 DQP = -10.550784 \r\n",
       "T00 ERR ...   Level =    1 PQP = -0.824112 DQP = -0.824557 \r\n",
@@ -16885,27 +16885,27 @@
       "T00 ERR ...   Level =   14 PQP = +1.185717 DQP = +1.191519 \r\n",
       "T00 ERR ...   Level =   15 PQP = +1.187307 DQP = +1.289811 \r\n",
       "T00 ERR ...   Level =   16 PQP = +1.933788 DQP = +1.947619 \r\n",
-      "T00 ERR ... 2023-8-25 5:25:7 Diagonalized QP Hamiltonian  \r\n",
-      "T00 ERR ... 2023-8-25 5:25:7 GW calculation took 0.201293538 seconds.\r\n",
-      "T00 ERR ... 2023-8-25 5:25:7 Setup Full triplet hamiltonian \r\n",
-      "T00 ERR ... 2023-8-25 5:25:7 Davidson Solver using 2 threads.\r\n",
-      "T00 ERR ... 2023-8-25 5:25:7 Tolerance : 0.0001\r\n",
-      "T00 ERR ... 2023-8-25 5:25:7 DPR Correction\r\n",
-      "T00 ERR ... 2023-8-25 5:25:7 Matrix size : 120x120\r\n",
-      "T00 ERR ... 2023-8-25 5:25:7 iter\tSearch Space\tNorm\r\n",
-      "T00 ERR ... 2023-8-25 5:25:7    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:25:7    1           35 \t 1.41e-02 \t  0.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:25:7    2           50 \t 8.59e-04 \t 10.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:25:7    3           62 \t 2.81e-05 \t 100.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:25:7 Davidson converged after 3 iterations.\r\n",
-      "T00 ERR ... 2023-8-25 5:25:7-----------------------------------\r\n",
-      "T00 ERR ... 2023-8-25 5:25:7- Davidson ran for 0.016416256secs.\r\n",
-      "T00 ERR ... 2023-8-25 5:25:7-----------------------------------\r\n",
-      "T00 ERR ... 2023-8-25 5:25:7 Solved BSE for triplets \r\n",
+      "T00 ERR ... 2023-9-1 5:22:55 Diagonalized QP Hamiltonian  \r\n",
+      "T00 ERR ... 2023-9-1 5:22:55 GW calculation took 0.19085607 seconds.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:55 Setup Full triplet hamiltonian \r\n",
+      "T00 ERR ... 2023-9-1 5:22:55 Davidson Solver using 2 threads.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:55 Tolerance : 0.0001\r\n",
+      "T00 ERR ... 2023-9-1 5:22:55 DPR Correction\r\n",
+      "T00 ERR ... 2023-9-1 5:22:55 Matrix size : 120x120\r\n",
+      "T00 ERR ... 2023-9-1 5:22:55 iter\tSearch Space\tNorm\r\n",
+      "T00 ERR ... 2023-9-1 5:22:55    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:22:55    1           35 \t 1.41e-02 \t  0.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:22:55    2           50 \t 8.59e-04 \t 10.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:22:55    3           62 \t 2.81e-05 \t 100.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:22:55 Davidson converged after 3 iterations.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:55-----------------------------------\r\n",
+      "T00 ERR ... 2023-9-1 5:22:55- Davidson ran for 0.012273417secs.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:55-----------------------------------\r\n",
+      "T00 ERR ... 2023-9-1 5:22:55 Solved BSE for triplets \r\n",
       "T00 ERR ...   ====== triplet energies (eV) ====== \r\n",
       "T00 ERR ...   T =    1 Omega = +11.590378251002 eV  lamdba = +106.99 nm <FT> = +22.7898 <K_d> = -11.1995\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =    2 Omega = +11.768459600268 eV  lamdba = +105.37 nm <FT> = +22.9507 <K_d> = -11.1823\r\n",
+      "T00 ERR ...   T =    2 Omega = +11.768459600269 eV  lamdba = +105.37 nm <FT> = +22.9507 <K_d> = -11.1823\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =    3 Omega = +11.827147917115 eV  lamdba = +104.84 nm <FT> = +22.4836 <K_d> = -10.6565\r\n",
       "T00 ERR ...    \r\n",
@@ -16917,7 +16917,7 @@
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =    7 Omega = +13.943325046028 eV  lamdba = +88.93 nm <FT> = +22.3953 <K_d> = -8.4519\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =    8 Omega = +14.129617129980 eV  lamdba = +87.76 nm <FT> = +22.7313 <K_d> = -8.6017\r\n",
+      "T00 ERR ...   T =    8 Omega = +14.129617129981 eV  lamdba = +87.76 nm <FT> = +22.7313 <K_d> = -8.6017\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+1    : 72.0%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =    9 Omega = +14.226395150804 eV  lamdba = +87.16 nm <FT> = +22.8418 <K_d> = -8.6154\r\n",
@@ -16925,24 +16925,24 @@
       "T00 ERR ...   T =   10 Omega = +14.374727953325 eV  lamdba = +86.26 nm <FT> = +22.8660 <K_d> = -8.4913\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+2    : 56.1%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ... 2023-8-25 5:25:7 Setup Full singlet hamiltonian \r\n",
-      "T00 ERR ... 2023-8-25 5:25:7 Davidson Solver using 2 threads.\r\n",
-      "T00 ERR ... 2023-8-25 5:25:7 Tolerance : 0.0001\r\n",
-      "T00 ERR ... 2023-8-25 5:25:7 DPR Correction\r\n",
-      "T00 ERR ... 2023-8-25 5:25:7 Matrix size : 120x120\r\n",
-      "T00 ERR ... 2023-8-25 5:25:7 iter\tSearch Space\tNorm\r\n",
-      "T00 ERR ... 2023-8-25 5:25:7    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:25:7    1           35 \t 1.29e-02 \t  0.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:25:7    2           50 \t 9.32e-04 \t 40.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:25:7    3           61 \t 3.38e-05 \t 100.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:25:7 Davidson converged after 3 iterations.\r\n",
-      "T00 ERR ... 2023-8-25 5:25:7-----------------------------------\r\n",
-      "T00 ERR ... 2023-8-25 5:25:7- Davidson ran for 0.013087804secs.\r\n",
-      "T00 ERR ... 2023-8-25 5:25:7-----------------------------------\r\n",
-      "T00 ERR ... 2023-8-25 5:25:7 Solved BSE for singlets \r\n",
+      "T00 ERR ... 2023-9-1 5:22:55 Setup Full singlet hamiltonian \r\n",
+      "T00 ERR ... 2023-9-1 5:22:55 Davidson Solver using 2 threads.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:55 Tolerance : 0.0001\r\n",
+      "T00 ERR ... 2023-9-1 5:22:55 DPR Correction\r\n",
+      "T00 ERR ... 2023-9-1 5:22:55 Matrix size : 120x120\r\n",
+      "T00 ERR ... 2023-9-1 5:22:55 iter\tSearch Space\tNorm\r\n",
+      "T00 ERR ... 2023-9-1 5:22:55    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:22:55    1           35 \t 1.29e-02 \t  0.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:22:55    2           50 \t 9.32e-04 \t 40.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:22:55    3           61 \t 3.38e-05 \t 100.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:22:55 Davidson converged after 3 iterations.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:55-----------------------------------\r\n",
+      "T00 ERR ... 2023-9-1 5:22:55- Davidson ran for 0.015308922secs.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:55-----------------------------------\r\n",
+      "T00 ERR ... 2023-9-1 5:22:55 Solved BSE for singlets \r\n",
       "T00 ERR ...   ====== singlet energies (eV) ====== \r\n",
       "T00 ERR ...   S =    1 Omega = +13.838520845897 eV  lamdba = +89.60 nm <FT> = +21.2209 <K_x> = +0.9775 <K_d> = -8.3599\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.5303 dy = +0.4088 dz = -0.3397 |d|^2 = +0.5637 f = +0.1911\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.5303 dy = -0.4088 dz = +0.3397 |d|^2 = +0.5637 f = +0.1911\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+0    : 98.7%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    2 Omega = +13.899890198140 eV  lamdba = +89.21 nm <FT> = +21.2939 <K_x> = +1.0286 <K_d> = -8.4226\r\n",
@@ -16954,7 +16954,7 @@
       "T00 ERR ...            HOMO-2   -> LUMO+0    : 97.5%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    4 Omega = +14.551129761586 eV  lamdba = +85.22 nm <FT> = +22.7162 <K_x> = +0.3388 <K_d> = -8.5038\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1704 dy = -0.0703 dz = +0.0444 |d|^2 = +0.0360 f = +0.0128\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1704 dy = +0.0703 dz = -0.0444 |d|^2 = +0.0360 f = +0.0128\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+1    : 77.0%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    5 Omega = +14.601150360765 eV  lamdba = +84.92 nm <FT> = +22.7821 <K_x> = +0.3233 <K_d> = -8.5043\r\n",
@@ -16972,49 +16972,49 @@
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0178 dy = +0.0439 dz = -0.0304 |d|^2 = +0.0032 f = +0.0012\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+3    : 70.5%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =    9 Omega = +15.998976143326 eV  lamdba = +77.50 nm <FT> = +23.1683 <K_x> = +2.1885 <K_d> = -9.3578\r\n",
+      "T00 ERR ...   S =    9 Omega = +15.998976143327 eV  lamdba = +77.50 nm <FT> = +23.1683 <K_x> = +2.1885 <K_d> = -9.3578\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.8939 dy = -0.8746 dz = +0.5876 |d|^2 = +1.9093 f = +0.7484\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+1    : 60.5%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   10 Omega = +16.031815738035 eV  lamdba = +77.35 nm <FT> = +23.2251 <K_x> = +2.2797 <K_d> = -9.4730\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.4413 dy = +1.0820 dz = +0.8254 |d|^2 = +2.0467 f = +0.8039\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:25:7 BSE calculation took 0.032655309 seconds.\r\n",
-      "T00 ERR ... 2023-8-25 5:25:7 GWBSE calculation finished \r\n",
+      "T00 ERR ... 2023-9-1 5:22:55 BSE calculation took 0.031129945 seconds.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:55 GWBSE calculation finished \r\n",
       "T00 ERR ... Next State is: s1\r\n",
-      "T00 ERR ... 2023-8-25 5:25:7 Evaluating polarregion 1\r\n",
-      "T00 ERR ... 2023-8-25 5:25:7 Evaluating interaction between polarregion 1 and qmregion 0\r\n",
+      "T00 ERR ... 2023-9-1 5:22:55 Evaluating polarregion 1\r\n",
+      "T00 ERR ... 2023-9-1 5:22:55 Evaluating interaction between polarregion 1 and qmregion 0\r\n",
       "T00 ERR ... Next State is: s1\r\n",
-      "T00 ERR ... 2023-8-25 5:25:7 Evaluating interaction between polarregion 1 and staticregion 2\r\n",
-      "T00 ERR ... 2023-8-25 5:25:7 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n",
-      "T00 ERR ... 2023-8-25 5:25:7 CG: #iterations: 1, estimated error: 2.35101933966e-05\r\n",
+      "T00 ERR ... 2023-9-1 5:22:56 Evaluating interaction between polarregion 1 and staticregion 2\r\n",
+      "T00 ERR ... 2023-9-1 5:22:56 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:56 CG: #iterations: 1, estimated error: 2.35101933845e-05\r\n",
       "T00 ERR ...   Total static energy [hrt]= 0.0009102654542\r\n",
       "T00 ERR ...   Total polar energy [hrt]= 0.0008146013497\r\n",
       "T00 ERR ...  Total energy [hrt]= 0.001724866804\r\n",
-      "T00 ERR ... 2023-8-25 5:25:7 Evaluating staticregion 2\r\n",
-      "T00 ERR ... 2023-8-25 5:25:7 Writing checkpoint to checkpoint_iter_10.hdf5\r\n",
-      "T00 ERR ...  Region:qmregion 0 is not converged deltaE=5.355845474e-07 RMS Dmat=6.754438192e-05 MaxDmat=0.0003882751713\r\n",
-      "T00 ERR ... 2023-8-25 5:25:7 Region:polarregion 1 is converged deltaE=7.103651356e-07\r\n",
-      "T00 ERR ... 2023-8-25 5:25:7 --Total Energy all regions -39.72067635\r\n",
-      "T00 ERR ... 2023-8-25 5:25:7 --Inter Region SCF Iteration 11 of 50\r\n",
-      "T00 ERR ... 2023-8-25 5:25:7 Evaluating qmregion 0\r\n",
-      "T00 ERR ... 2023-8-25 5:25:7 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
-      "T00 ERR ... 2023-8-25 5:25:7 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
+      "T00 ERR ... 2023-9-1 5:22:56 Evaluating staticregion 2\r\n",
+      "T00 ERR ... 2023-9-1 5:22:56 Writing checkpoint to checkpoint_iter_10.hdf5\r\n",
+      "T00 ERR ...  Region:qmregion 0 is not converged deltaE=5.355845758e-07 RMS Dmat=6.754438183e-05 MaxDmat=0.0003882751707\r\n",
+      "T00 ERR ... 2023-9-1 5:22:56 Region:polarregion 1 is converged deltaE=7.103651342e-07\r\n",
+      "T00 ERR ... 2023-9-1 5:22:56 --Total Energy all regions -39.72067635\r\n",
+      "T00 ERR ... 2023-9-1 5:22:56 --Inter Region SCF Iteration 11 of 50\r\n",
+      "T00 ERR ... 2023-9-1 5:22:56 Evaluating qmregion 0\r\n",
+      "T00 ERR ... 2023-9-1 5:22:56 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
+      "T00 ERR ... 2023-9-1 5:22:56 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
       "T00 ERR ... Running DFT calculation\r\n",
-      "T00 ERR ... 2023-8-25 5:25:7 Using 2 threads\r\n",
-      "T00 ERR ... 2023-8-25 5:25:7 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2023-9-1 5:22:56 Using 2 threads\r\n",
+      "T00 ERR ... 2023-9-1 5:22:56 Using native Eigen implementation, no BLAS overload \r\n",
       "T00 ERR ...  Molecule Coordinates [A] \r\n",
       "T00 ERR ...   C   +30.3000 +1.2704 +5.5205\r\n",
       "T00 ERR ...   H   +31.2392 +1.4802 +6.0301\r\n",
       "T00 ERR ...   H   +30.4910 +0.6554 +4.6433\r\n",
       "T00 ERR ...   H   +29.8500 +2.2100 +5.2100\r\n",
       "T00 ERR ...   H   +29.6200 +0.7500 +6.2000\r\n",
-      "T00 ERR ... 2023-8-25 5:25:7 Loaded DFT Basis Set 3-21G with 17 functions\r\n",
-      "T00 ERR ... 2023-8-25 5:25:7 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
-      "T00 ERR ... 2023-8-25 5:25:7 Total number of electrons: 10\r\n",
-      "T00 ERR ... 2023-8-25 5:25:7 Smallest value of AOOverlap matrix is 0.03364074275\r\n",
-      "T00 ERR ... 2023-8-25 5:25:7 Removed 0 basisfunction from inverse overlap matrix\r\n",
-      "T00 ERR ... 2023-8-25 5:25:7 Convergence Options:\r\n",
+      "T00 ERR ... 2023-9-1 5:22:56 Loaded DFT Basis Set 3-21G with 17 functions\r\n",
+      "T00 ERR ... 2023-9-1 5:22:56 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
+      "T00 ERR ... 2023-9-1 5:22:56 Total number of electrons: 10\r\n",
+      "T00 ERR ... 2023-9-1 5:22:56 Smallest value of AOOverlap matrix is 0.03364074275\r\n",
+      "T00 ERR ... 2023-9-1 5:22:56 Removed 0 basisfunction from inverse overlap matrix\r\n",
+      "T00 ERR ... 2023-9-1 5:22:56 Convergence Options:\r\n",
       "T00 ERR ... \t\t Delta E [Ha]: 1e-07\r\n",
       "T00 ERR ... \t\t DIIS max error: 1e-07\r\n",
       "T00 ERR ... \t\t DIIS histlength: 20\r\n",
@@ -17024,10 +17024,10 @@
       "T00 ERR ... \t\t Levelshift[Ha]: 0\r\n",
       "T00 ERR ... \t\t Levelshift end: 0.2\r\n",
       "T00 ERR ... \t\t Mixing Parameter alpha: 0.7\r\n",
-      "T00 ERR ... 2023-8-25 5:25:8 Setup invariant parts of Electron Repulsion integrals \r\n",
-      "T00 ERR ... 2023-8-25 5:25:8 Constructed independent particle hamiltonian \r\n",
-      "T00 ERR ... 2023-8-25 5:25:8 Nuclear Repulsion Energy is 13.4434088\r\n",
-      "T00 ERR ... 2023-8-25 5:25:8 1350 External sites\r\n",
+      "T00 ERR ... 2023-9-1 5:22:56 Setup invariant parts of Electron Repulsion integrals \r\n",
+      "T00 ERR ... 2023-9-1 5:22:56 Constructed independent particle hamiltonian \r\n",
+      "T00 ERR ... 2023-9-1 5:22:56 Nuclear Repulsion Energy is 13.4434088\r\n",
+      "T00 ERR ... 2023-9-1 5:22:56 1350 External sites\r\n",
       "T00 ERR ...  Name      Coordinates[a0]     charge[e]         dipole[e*a0]    \r\n",
       "T00 ERR ...   C   +63.8902 +7.9543 +11.0171   -0.3282   +0.0090 +0.0011 -0.0060\r\n",
       "T00 ERR ...   H   +62.3892 +6.5470 +10.9796   +0.0824   +0.0094 +0.0029 -0.0001\r\n",
@@ -17081,78 +17081,78 @@
       "T00 ERR ...   H   +63.3627 +17.1020 +18.3492   +0.0819   -0.0014 -0.0005 +0.0014\r\n",
       "T00 ERR ...               ... (1300 sites not displayed)\r\n",
       "\r\n",
-      "T00 ERR ... 2023-8-25 5:25:8 Filled DFT external multipole potential matrix\r\n",
-      "T00 ERR ... 2023-8-25 5:25:8 Nuclei-external site interaction energy 0.0204347161\r\n",
-      "T00 ERR ... 2023-8-25 5:25:8 Using hybrid functional with alpha=0.25\r\n",
-      "T00 ERR ... 2023-8-25 5:25:8 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
-      "T00 ERR ... 2023-8-25 5:25:8 Setup Initial Guess using: atom\r\n",
-      "T00 ERR ... 2023-8-25 5:25:8 Calculating atom density for Cadding at \r\n",
+      "T00 ERR ... 2023-9-1 5:22:56 Filled DFT external multipole potential matrix\r\n",
+      "T00 ERR ... 2023-9-1 5:22:56 Nuclei-external site interaction energy 0.0204347161\r\n",
+      "T00 ERR ... 2023-9-1 5:22:56 Using hybrid functional with alpha=0.25\r\n",
+      "T00 ERR ... 2023-9-1 5:22:56 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
+      "T00 ERR ... 2023-9-1 5:22:56 Setup Initial Guess using: atom\r\n",
+      "T00 ERR ... 2023-9-1 5:22:56 Calculating atom density for Cadding at \r\n",
       " position\r\n",
       "\r\n",
-      "T00 ERR ... 2023-8-25 5:25:9 Calculating atom density for Hadding at \r\n",
+      "T00 ERR ... 2023-9-1 5:22:57 Calculating atom density for Hadding at \r\n",
       " position\r\n",
       "\r\n",
-      "T00 ERR ... 2023-8-25 5:25:9 STARTING SCF cycle\r\n",
+      "T00 ERR ... 2023-9-1 5:22:57 STARTING SCF cycle\r\n",
       "T00 ERR ...  --------------------------------------------------------------------------\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:25:9 Iteration 1 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:25:9 Total Energy -40.1456588366\r\n",
-      "T00 ERR ... 2023-8-25 5:25:9 DIIs error 0.219656567759\r\n",
-      "T00 ERR ... 2023-8-25 5:25:9 Delta Etot 0\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:25:9 Iteration 2 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:25:9 Total Energy -40.1815772378\r\n",
-      "T00 ERR ... 2023-8-25 5:25:9 DIIs error 0.1287641267\r\n",
-      "T00 ERR ... 2023-8-25 5:25:9 Delta Etot -0.0359184011559\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:25:9 Iteration 3 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:25:9 Total Energy -40.1980514636\r\n",
-      "T00 ERR ... 2023-8-25 5:25:9 DIIs error 0.0793380633235\r\n",
-      "T00 ERR ... 2023-8-25 5:25:9 Delta Etot -0.0164742258369\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:25:9 Iteration 4 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:25:9 Total Energy -40.2287121796\r\n",
-      "T00 ERR ... 2023-8-25 5:25:9 DIIs error 0.0296185737691\r\n",
-      "T00 ERR ... 2023-8-25 5:25:9 Delta Etot -0.0306607159857\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:25:9 Iteration 5 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:25:10 Total Energy -40.2286042978\r\n",
-      "T00 ERR ... 2023-8-25 5:25:10 DIIs error 0.0311986208618\r\n",
-      "T00 ERR ... 2023-8-25 5:25:10 Delta Etot 0.000107881798904\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:25:10 Iteration 6 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:25:10 Total Energy -40.2309556284\r\n",
-      "T00 ERR ... 2023-8-25 5:25:10 DIIs error 0.000318946182047\r\n",
-      "T00 ERR ... 2023-8-25 5:25:10 Delta Etot -0.00235133055186\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:25:10 Iteration 7 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:25:10 Total Energy -40.2309558832\r\n",
-      "T00 ERR ... 2023-8-25 5:25:10 DIIs error 2.04299058767e-05\r\n",
-      "T00 ERR ... 2023-8-25 5:25:10 Delta Etot -2.5489467248e-07\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:25:10 Iteration 8 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:25:10 Total Energy -40.2309558835\r\n",
-      "T00 ERR ... 2023-8-25 5:25:10 DIIs error 1.08204104969e-05\r\n",
-      "T00 ERR ... 2023-8-25 5:25:10 Delta Etot -2.42991404775e-10\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:25:10 Iteration 9 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:25:10 Total Energy -40.2309558839\r\n",
-      "T00 ERR ... 2023-8-25 5:25:10 DIIs error 3.49982306429e-06\r\n",
-      "T00 ERR ... 2023-8-25 5:25:10 Delta Etot -3.88851617572e-10\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:25:10 Iteration 10 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:25:10 Total Energy -40.2309558839\r\n",
-      "T00 ERR ... 2023-8-25 5:25:10 DIIs error 9.09442050562e-07\r\n",
-      "T00 ERR ... 2023-8-25 5:25:10 Delta Etot -4.53326265415e-11\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:25:10 Iteration 11 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:25:10 Total Energy -40.2309558839\r\n",
-      "T00 ERR ... 2023-8-25 5:25:10 DIIs error 1.36279025416e-09\r\n",
-      "T00 ERR ... 2023-8-25 5:25:10 Delta Etot -2.97006863548e-12\r\n",
-      "T00 ERR ... 2023-8-25 5:25:10 Total Energy has converged to -2.97006864e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36279025e-09\r\n",
-      "T00 ERR ... 2023-8-25 5:25:10 Final Single Point Energy -40.2309558839 Ha\r\n",
-      "T00 ERR ... 2023-8-25 5:25:10 Final Local Exc contribution -5.18429662278 Ha\r\n",
-      "T00 ERR ... 2023-8-25 5:25:10 Final Non Local Ex contribution -1.6392662868 Ha\r\n",
+      "T00 ERR ... 2023-9-1 5:22:57 Iteration 1 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:57 Total Energy -40.1456588366\r\n",
+      "T00 ERR ... 2023-9-1 5:22:57 DIIs error 0.219656567759\r\n",
+      "T00 ERR ... 2023-9-1 5:22:57 Delta Etot 0\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:57 Iteration 2 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:57 Total Energy -40.1815772378\r\n",
+      "T00 ERR ... 2023-9-1 5:22:57 DIIs error 0.1287641267\r\n",
+      "T00 ERR ... 2023-9-1 5:22:57 Delta Etot -0.0359184011559\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:57 Iteration 3 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:57 Total Energy -40.1980514636\r\n",
+      "T00 ERR ... 2023-9-1 5:22:57 DIIs error 0.0793380633235\r\n",
+      "T00 ERR ... 2023-9-1 5:22:57 Delta Etot -0.0164742258369\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:57 Iteration 4 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:58 Total Energy -40.2287121796\r\n",
+      "T00 ERR ... 2023-9-1 5:22:58 DIIs error 0.0296185737691\r\n",
+      "T00 ERR ... 2023-9-1 5:22:58 Delta Etot -0.0306607159857\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:58 Iteration 5 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:58 Total Energy -40.2286042978\r\n",
+      "T00 ERR ... 2023-9-1 5:22:58 DIIs error 0.0311986208618\r\n",
+      "T00 ERR ... 2023-9-1 5:22:58 Delta Etot 0.000107881798975\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:58 Iteration 6 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:58 Total Energy -40.2309556284\r\n",
+      "T00 ERR ... 2023-9-1 5:22:58 DIIs error 0.000318946182138\r\n",
+      "T00 ERR ... 2023-9-1 5:22:58 Delta Etot -0.00235133055183\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:58 Iteration 7 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:58 Total Energy -40.2309558832\r\n",
+      "T00 ERR ... 2023-9-1 5:22:58 DIIs error 2.04299058579e-05\r\n",
+      "T00 ERR ... 2023-9-1 5:22:58 Delta Etot -2.54894729323e-07\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:58 Iteration 8 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:58 Total Energy -40.2309558835\r\n",
+      "T00 ERR ... 2023-9-1 5:22:58 DIIs error 1.08204104683e-05\r\n",
+      "T00 ERR ... 2023-9-1 5:22:58 Delta Etot -2.43012721057e-10\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:58 Iteration 9 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:58 Total Energy -40.2309558839\r\n",
+      "T00 ERR ... 2023-9-1 5:22:58 DIIs error 3.49982303386e-06\r\n",
+      "T00 ERR ... 2023-9-1 5:22:58 Delta Etot -3.88794774153e-10\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:58 Iteration 10 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:58 Total Energy -40.2309558839\r\n",
+      "T00 ERR ... 2023-9-1 5:22:58 DIIs error 9.09442067082e-07\r\n",
+      "T00 ERR ... 2023-9-1 5:22:58 Delta Etot -4.5382364533e-11\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:58 Iteration 11 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:58 Total Energy -40.2309558839\r\n",
+      "T00 ERR ... 2023-9-1 5:22:58 DIIs error 1.36283382131e-09\r\n",
+      "T00 ERR ... 2023-9-1 5:22:58 Delta Etot -2.95585778076e-12\r\n",
+      "T00 ERR ... 2023-9-1 5:22:58 Total Energy has converged to -2.95585778e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36283382e-09\r\n",
+      "T00 ERR ... 2023-9-1 5:22:58 Final Single Point Energy -40.2309558839 Ha\r\n",
+      "T00 ERR ... 2023-9-1 5:22:58 Final Local Exc contribution -5.18429662278 Ha\r\n",
+      "T00 ERR ... 2023-9-1 5:22:58 Final Non Local Ex contribution -1.6392662868 Ha\r\n",
       "T00 ERR ...   Orbital energies: \r\n",
       "T00 ERR ...   index occupation energy(Hartree) \r\n",
       "T00 ERR ...      0      2   -10.1479483211\r\n",
@@ -17172,17 +17172,17 @@
       "T00 ERR ...     14      0   +1.0904263813\r\n",
       "T00 ERR ...     15      0   +1.0921194728\r\n",
       "T00 ERR ...     16      0   +1.7121081955\r\n",
-      "T00 ERR ... 2023-8-25 5:25:10 Electric Dipole is[e*bohr]:\r\n",
+      "T00 ERR ... 2023-9-1 5:22:58 Electric Dipole is[e*bohr]:\r\n",
       "\t\t dx=0.0194054623401\r\n",
       "\t\t dy=0.035359538859\r\n",
       "\t\t dz=-0.0143011207828\r\n",
       "T00 ERR ... Writing result to temp.orb\r\n",
-      "T00 ERR ... 2023-8-25 5:25:10 DFT calculation took 2.796792704 seconds.\r\n",
-      "T00 ERR ... 2023-8-25 5:25:10 RPA level range [0:16]\r\n",
-      "T00 ERR ... 2023-8-25 5:25:10 GW  level range [0:16]\r\n",
-      "T00 ERR ... 2023-8-25 5:25:10 BSE level range occ[0:4]  virt[5:16]\r\n",
+      "T00 ERR ... 2023-9-1 5:22:58 DFT calculation took 2.630077226 seconds.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:58 RPA level range [0:16]\r\n",
+      "T00 ERR ... 2023-9-1 5:22:58 GW  level range [0:16]\r\n",
+      "T00 ERR ... 2023-9-1 5:22:58 BSE level range occ[0:4]  virt[5:16]\r\n",
       "T00 ERR ...  BSE type: full\r\n",
-      "T00 ERR ... 2023-8-25 5:25:10 BSE Hamiltonian has size 120x120\r\n",
+      "T00 ERR ... 2023-9-1 5:22:58 BSE Hamiltonian has size 120x120\r\n",
       "T00 ERR ...  BSE without Hqp offdiagonal elements\r\n",
       "T00 ERR ...  Running GW as: G0W0\r\n",
       "T00 ERR ...  qp_sc_limit [Hartree]: 1e-05\r\n",
@@ -17197,26 +17197,26 @@
       "T00 ERR ...  QP solver: grid\r\n",
       "T00 ERR ...  QP grid steps: 1001\r\n",
       "T00 ERR ...  QP grid spacing: 0.001\r\n",
-      "T00 ERR ... 2023-8-25 5:25:10 Using 2 threads\r\n",
-      "T00 ERR ... 2023-8-25 5:25:10 Using native Eigen implementation, no BLAS overload \r\n",
-      "T00 ERR ... 2023-8-25 5:25:10 Molecule Coordinates [A] \r\n",
+      "T00 ERR ... 2023-9-1 5:22:58 Using 2 threads\r\n",
+      "T00 ERR ... 2023-9-1 5:22:58 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2023-9-1 5:22:58 Molecule Coordinates [A] \r\n",
       "T00 ERR ...     0    C   30.3000 1.2704 5.5205\r\n",
       "T00 ERR ...     1    H   31.2392 1.4802 6.0301\r\n",
       "T00 ERR ...     2    H   30.4910 0.6554 4.6433\r\n",
       "T00 ERR ...     3    H   29.8500 2.2100 5.2100\r\n",
       "T00 ERR ...     4    H   29.6200 0.7500 6.2000\r\n",
-      "T00 ERR ... 2023-8-25 5:25:10 DFT data was created by xtp\r\n",
-      "T00 ERR ... 2023-8-25 5:25:10 Loaded DFT Basis Set 3-21G\r\n",
-      "T00 ERR ... 2023-8-25 5:25:10 Filled DFT Basis of size 17\r\n",
-      "T00 ERR ... 2023-8-25 5:25:10 Loaded Auxbasis Set aux-def2-svp\r\n",
-      "T00 ERR ... 2023-8-25 5:25:10 Filled Auxbasis of size 104\r\n",
-      "T00 ERR ... 2023-8-25 5:25:10 Calculating Mmn_beta (3-center-repulsion x orbitals)  \r\n",
-      "T00 ERR ... 2023-8-25 5:25:10 Calculated Mmn_beta (3-center-repulsion x orbitals)  \r\n",
-      "T00 ERR ... 2023-8-25 5:25:10 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH\r\n",
-      "T00 ERR ... 2023-8-25 5:25:10 Set hybrid exchange factor: 0.25\r\n",
-      "T00 ERR ... 2023-8-25 5:25:10 Calculated exchange-correlation expectation values \r\n",
-      "T00 ERR ... 2023-8-25 5:25:10 Calculated Hartree exchange contribution\r\n",
-      "T00 ERR ... 2023-8-25 5:25:10 Scissor shifting DFT energies by: 0 Hrt\r\n",
+      "T00 ERR ... 2023-9-1 5:22:58 DFT data was created by xtp\r\n",
+      "T00 ERR ... 2023-9-1 5:22:58 Loaded DFT Basis Set 3-21G\r\n",
+      "T00 ERR ... 2023-9-1 5:22:58 Filled DFT Basis of size 17\r\n",
+      "T00 ERR ... 2023-9-1 5:22:58 Loaded Auxbasis Set aux-def2-svp\r\n",
+      "T00 ERR ... 2023-9-1 5:22:58 Filled Auxbasis of size 104\r\n",
+      "T00 ERR ... 2023-9-1 5:22:58 Calculating Mmn_beta (3-center-repulsion x orbitals)  \r\n",
+      "T00 ERR ... 2023-9-1 5:22:58 Calculated Mmn_beta (3-center-repulsion x orbitals)  \r\n",
+      "T00 ERR ... 2023-9-1 5:22:59 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH\r\n",
+      "T00 ERR ... 2023-9-1 5:22:59 Set hybrid exchange factor: 0.25\r\n",
+      "T00 ERR ... 2023-9-1 5:22:59 Calculated exchange-correlation expectation values \r\n",
+      "T00 ERR ... 2023-9-1 5:22:59 Calculated Hartree exchange contribution\r\n",
+      "T00 ERR ... 2023-9-1 5:22:59 Scissor shifting DFT energies by: 0 Hrt\r\n",
       "T00 ERR ...   ====== Perturbative quasiparticle energies (Hartree) ====== \r\n",
       "T00 ERR ...    DeltaHLGap = +0.215514 Hartree\r\n",
       "T00 ERR ...   Level =    0 DFT = -10.1479 VXC = -1.7031 S-X = -2.6689 S-C = +0.5631 GWA = -10.5506\r\n",
@@ -17236,8 +17236,8 @@
       "T00 ERR ...   Level =   14 DFT = +1.0904 VXC = -0.3953 S-X = -0.1271 S-C = -0.1730 GWA = +1.1857\r\n",
       "T00 ERR ...   Level =   15 DFT = +1.0921 VXC = -0.3946 S-X = -0.1268 S-C = -0.1726 GWA = +1.1873\r\n",
       "T00 ERR ...   Level =   16 DFT = +1.7121 VXC = -0.3559 S-X = -0.1045 S-C = -0.0297 GWA = +1.9338\r\n",
-      "T00 ERR ... 2023-8-25 5:25:11 Calculated offdiagonal part of Sigma  \r\n",
-      "T00 ERR ... 2023-8-25 5:25:11 Full quasiparticle Hamiltonian  \r\n",
+      "T00 ERR ... 2023-9-1 5:22:59 Calculated offdiagonal part of Sigma  \r\n",
+      "T00 ERR ... 2023-9-1 5:22:59 Full quasiparticle Hamiltonian  \r\n",
       "T00 ERR ...   ====== Diagonalized quasiparticle energies (Hartree) ====== \r\n",
       "T00 ERR ...   Level =    0 PQP = -10.550598 DQP = -10.550783 \r\n",
       "T00 ERR ...   Level =    1 PQP = -0.824112 DQP = -0.824556 \r\n",
@@ -17256,25 +17256,25 @@
       "T00 ERR ...   Level =   14 PQP = +1.185717 DQP = +1.191513 \r\n",
       "T00 ERR ...   Level =   15 PQP = +1.187297 DQP = +1.289810 \r\n",
       "T00 ERR ...   Level =   16 PQP = +1.933788 DQP = +1.947619 \r\n",
-      "T00 ERR ... 2023-8-25 5:25:11 Diagonalized QP Hamiltonian  \r\n",
-      "T00 ERR ... 2023-8-25 5:25:11 GW calculation took 0.198153811 seconds.\r\n",
-      "T00 ERR ... 2023-8-25 5:25:11 Setup Full triplet hamiltonian \r\n",
-      "T00 ERR ... 2023-8-25 5:25:11 Davidson Solver using 2 threads.\r\n",
-      "T00 ERR ... 2023-8-25 5:25:11 Tolerance : 0.0001\r\n",
-      "T00 ERR ... 2023-8-25 5:25:11 DPR Correction\r\n",
-      "T00 ERR ... 2023-8-25 5:25:11 Matrix size : 120x120\r\n",
-      "T00 ERR ... 2023-8-25 5:25:11 iter\tSearch Space\tNorm\r\n",
-      "T00 ERR ... 2023-8-25 5:25:11    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:25:11    1           35 \t 1.41e-02 \t  0.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:25:11    2           50 \t 8.59e-04 \t 10.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:25:11    3           62 \t 2.81e-05 \t 100.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:25:11 Davidson converged after 3 iterations.\r\n",
-      "T00 ERR ... 2023-8-25 5:25:11-----------------------------------\r\n",
-      "T00 ERR ... 2023-8-25 5:25:11- Davidson ran for 0.013396711secs.\r\n",
-      "T00 ERR ... 2023-8-25 5:25:11-----------------------------------\r\n",
-      "T00 ERR ... 2023-8-25 5:25:11 Solved BSE for triplets \r\n",
+      "T00 ERR ... 2023-9-1 5:22:59 Diagonalized QP Hamiltonian  \r\n",
+      "T00 ERR ... 2023-9-1 5:22:59 GW calculation took 0.189628768 seconds.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:59 Setup Full triplet hamiltonian \r\n",
+      "T00 ERR ... 2023-9-1 5:22:59 Davidson Solver using 2 threads.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:59 Tolerance : 0.0001\r\n",
+      "T00 ERR ... 2023-9-1 5:22:59 DPR Correction\r\n",
+      "T00 ERR ... 2023-9-1 5:22:59 Matrix size : 120x120\r\n",
+      "T00 ERR ... 2023-9-1 5:22:59 iter\tSearch Space\tNorm\r\n",
+      "T00 ERR ... 2023-9-1 5:22:59    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:22:59    1           35 \t 1.41e-02 \t  0.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:22:59    2           50 \t 8.59e-04 \t 10.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:22:59    3           62 \t 2.81e-05 \t 100.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:22:59 Davidson converged after 3 iterations.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:59-----------------------------------\r\n",
+      "T00 ERR ... 2023-9-1 5:22:59- Davidson ran for 0.011509317secs.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:59-----------------------------------\r\n",
+      "T00 ERR ... 2023-9-1 5:22:59 Solved BSE for triplets \r\n",
       "T00 ERR ...   ====== triplet energies (eV) ====== \r\n",
-      "T00 ERR ...   T =    1 Omega = +11.590344971899 eV  lamdba = +106.99 nm <FT> = +22.7897 <K_d> = -11.1994\r\n",
+      "T00 ERR ...   T =    1 Omega = +11.590344971898 eV  lamdba = +106.99 nm <FT> = +22.7897 <K_d> = -11.1994\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =    2 Omega = +11.768470634381 eV  lamdba = +105.37 nm <FT> = +22.9508 <K_d> = -11.1824\r\n",
       "T00 ERR ...    \r\n",
@@ -17296,24 +17296,24 @@
       "T00 ERR ...   T =   10 Omega = +14.374752757973 eV  lamdba = +86.26 nm <FT> = +22.8660 <K_d> = -8.4913\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+2    : 56.0%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ... 2023-8-25 5:25:11 Setup Full singlet hamiltonian \r\n",
-      "T00 ERR ... 2023-8-25 5:25:11 Davidson Solver using 2 threads.\r\n",
-      "T00 ERR ... 2023-8-25 5:25:11 Tolerance : 0.0001\r\n",
-      "T00 ERR ... 2023-8-25 5:25:11 DPR Correction\r\n",
-      "T00 ERR ... 2023-8-25 5:25:11 Matrix size : 120x120\r\n",
-      "T00 ERR ... 2023-8-25 5:25:11 iter\tSearch Space\tNorm\r\n",
-      "T00 ERR ... 2023-8-25 5:25:11    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:25:11    1           35 \t 1.29e-02 \t  0.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:25:11    2           50 \t 9.32e-04 \t 40.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:25:11    3           61 \t 3.38e-05 \t 100.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:25:11 Davidson converged after 3 iterations.\r\n",
-      "T00 ERR ... 2023-8-25 5:25:11-----------------------------------\r\n",
-      "T00 ERR ... 2023-8-25 5:25:11- Davidson ran for 0.012735401secs.\r\n",
-      "T00 ERR ... 2023-8-25 5:25:11-----------------------------------\r\n",
-      "T00 ERR ... 2023-8-25 5:25:11 Solved BSE for singlets \r\n",
+      "T00 ERR ... 2023-9-1 5:22:59 Setup Full singlet hamiltonian \r\n",
+      "T00 ERR ... 2023-9-1 5:22:59 Davidson Solver using 2 threads.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:59 Tolerance : 0.0001\r\n",
+      "T00 ERR ... 2023-9-1 5:22:59 DPR Correction\r\n",
+      "T00 ERR ... 2023-9-1 5:22:59 Matrix size : 120x120\r\n",
+      "T00 ERR ... 2023-9-1 5:22:59 iter\tSearch Space\tNorm\r\n",
+      "T00 ERR ... 2023-9-1 5:22:59    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:22:59    1           35 \t 1.29e-02 \t  0.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:22:59    2           50 \t 9.32e-04 \t 40.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:22:59    3           61 \t 3.38e-05 \t 100.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:22:59 Davidson converged after 3 iterations.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:59-----------------------------------\r\n",
+      "T00 ERR ... 2023-9-1 5:22:59- Davidson ran for 0.017420225secs.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:59-----------------------------------\r\n",
+      "T00 ERR ... 2023-9-1 5:22:59 Solved BSE for singlets \r\n",
       "T00 ERR ...   ====== singlet energies (eV) ====== \r\n",
       "T00 ERR ...   S =    1 Omega = +13.838506640191 eV  lamdba = +89.61 nm <FT> = +21.2209 <K_x> = +0.9775 <K_d> = -8.3599\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.5303 dy = +0.4087 dz = -0.3397 |d|^2 = +0.5637 f = +0.1911\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.5303 dy = -0.4087 dz = +0.3397 |d|^2 = +0.5637 f = +0.1911\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+0    : 98.7%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    2 Omega = +13.899873480357 eV  lamdba = +89.21 nm <FT> = +21.2939 <K_x> = +1.0286 <K_d> = -8.4226\r\n",
@@ -17325,7 +17325,7 @@
       "T00 ERR ...            HOMO-2   -> LUMO+0    : 97.5%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    4 Omega = +14.551119373005 eV  lamdba = +85.22 nm <FT> = +22.7161 <K_x> = +0.3388 <K_d> = -8.5038\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1704 dy = -0.0703 dz = +0.0444 |d|^2 = +0.0360 f = +0.0128\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1704 dy = +0.0703 dz = -0.0444 |d|^2 = +0.0360 f = +0.0128\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+1    : 77.0%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    5 Omega = +14.601149540692 eV  lamdba = +84.92 nm <FT> = +22.7821 <K_x> = +0.3233 <K_d> = -8.5043\r\n",
@@ -17348,44 +17348,44 @@
       "T00 ERR ...            HOMO-2   -> LUMO+1    : 60.5%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   10 Omega = +16.031817507850 eV  lamdba = +77.35 nm <FT> = +23.2251 <K_x> = +2.2797 <K_d> = -9.4731\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.4415 dy = +1.0821 dz = +0.8252 |d|^2 = +2.0467 f = +0.8039\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.4415 dy = -1.0821 dz = -0.8252 |d|^2 = +2.0467 f = +0.8039\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:25:11 BSE calculation took 0.029662368 seconds.\r\n",
-      "T00 ERR ... 2023-8-25 5:25:11 GWBSE calculation finished \r\n",
+      "T00 ERR ... 2023-9-1 5:22:59 BSE calculation took 0.032451046 seconds.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:59 GWBSE calculation finished \r\n",
       "T00 ERR ... Next State is: s1\r\n",
-      "T00 ERR ... 2023-8-25 5:25:11 Evaluating polarregion 1\r\n",
-      "T00 ERR ... 2023-8-25 5:25:11 Evaluating interaction between polarregion 1 and qmregion 0\r\n",
+      "T00 ERR ... 2023-9-1 5:22:59 Evaluating polarregion 1\r\n",
+      "T00 ERR ... 2023-9-1 5:22:59 Evaluating interaction between polarregion 1 and qmregion 0\r\n",
       "T00 ERR ... Next State is: s1\r\n",
-      "T00 ERR ... 2023-8-25 5:25:11 Evaluating interaction between polarregion 1 and staticregion 2\r\n",
-      "T00 ERR ... 2023-8-25 5:25:11 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n",
-      "T00 ERR ... 2023-8-25 5:25:11 CG: #iterations: 1, estimated error: 1.15274917857e-05\r\n",
+      "T00 ERR ... 2023-9-1 5:22:59 Evaluating interaction between polarregion 1 and staticregion 2\r\n",
+      "T00 ERR ... 2023-9-1 5:22:59 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:59 CG: #iterations: 1, estimated error: 1.1527491747e-05\r\n",
       "T00 ERR ...   Total static energy [hrt]= 0.0009102654542\r\n",
       "T00 ERR ...   Total polar energy [hrt]= 0.0008149399292\r\n",
       "T00 ERR ...  Total energy [hrt]= 0.001725205383\r\n",
-      "T00 ERR ... 2023-8-25 5:25:11 Evaluating staticregion 2\r\n",
-      "T00 ERR ... 2023-8-25 5:25:11 Writing checkpoint to checkpoint_iter_11.hdf5\r\n",
-      "T00 ERR ...  Region:qmregion 0 is not converged deltaE=1.075990596e-06 RMS Dmat=3.268857254e-05 MaxDmat=0.0001881162365\r\n",
-      "T00 ERR ... 2023-8-25 5:25:11 Region:polarregion 1 is converged deltaE=3.385795565e-07\r\n",
-      "T00 ERR ... 2023-8-25 5:25:11 --Total Energy all regions -39.72067494\r\n",
-      "T00 ERR ... 2023-8-25 5:25:11 --Inter Region SCF Iteration 12 of 50\r\n",
-      "T00 ERR ... 2023-8-25 5:25:11 Evaluating qmregion 0\r\n",
-      "T00 ERR ... 2023-8-25 5:25:11 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
-      "T00 ERR ... 2023-8-25 5:25:11 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
+      "T00 ERR ... 2023-9-1 5:22:59 Evaluating staticregion 2\r\n",
+      "T00 ERR ... 2023-9-1 5:22:59 Writing checkpoint to checkpoint_iter_11.hdf5\r\n",
+      "T00 ERR ...  Region:qmregion 0 is not converged deltaE=1.075990568e-06 RMS Dmat=3.268857241e-05 MaxDmat=0.0001881162358\r\n",
+      "T00 ERR ... 2023-9-1 5:22:59 Region:polarregion 1 is converged deltaE=3.385795556e-07\r\n",
+      "T00 ERR ... 2023-9-1 5:22:59 --Total Energy all regions -39.72067494\r\n",
+      "T00 ERR ... 2023-9-1 5:22:59 --Inter Region SCF Iteration 12 of 50\r\n",
+      "T00 ERR ... 2023-9-1 5:22:59 Evaluating qmregion 0\r\n",
+      "T00 ERR ... 2023-9-1 5:22:59 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
+      "T00 ERR ... 2023-9-1 5:22:59 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
       "T00 ERR ... Running DFT calculation\r\n",
-      "T00 ERR ... 2023-8-25 5:25:11 Using 2 threads\r\n",
-      "T00 ERR ... 2023-8-25 5:25:11 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2023-9-1 5:22:59 Using 2 threads\r\n",
+      "T00 ERR ... 2023-9-1 5:22:59 Using native Eigen implementation, no BLAS overload \r\n",
       "T00 ERR ...  Molecule Coordinates [A] \r\n",
       "T00 ERR ...   C   +30.3000 +1.2704 +5.5205\r\n",
       "T00 ERR ...   H   +31.2392 +1.4802 +6.0301\r\n",
       "T00 ERR ...   H   +30.4910 +0.6554 +4.6433\r\n",
       "T00 ERR ...   H   +29.8500 +2.2100 +5.2100\r\n",
       "T00 ERR ...   H   +29.6200 +0.7500 +6.2000\r\n",
-      "T00 ERR ... 2023-8-25 5:25:11 Loaded DFT Basis Set 3-21G with 17 functions\r\n",
-      "T00 ERR ... 2023-8-25 5:25:11 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
-      "T00 ERR ... 2023-8-25 5:25:11 Total number of electrons: 10\r\n",
-      "T00 ERR ... 2023-8-25 5:25:11 Smallest value of AOOverlap matrix is 0.03364074275\r\n",
-      "T00 ERR ... 2023-8-25 5:25:11 Removed 0 basisfunction from inverse overlap matrix\r\n",
-      "T00 ERR ... 2023-8-25 5:25:11 Convergence Options:\r\n",
+      "T00 ERR ... 2023-9-1 5:22:59 Loaded DFT Basis Set 3-21G with 17 functions\r\n",
+      "T00 ERR ... 2023-9-1 5:22:59 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
+      "T00 ERR ... 2023-9-1 5:22:59 Total number of electrons: 10\r\n",
+      "T00 ERR ... 2023-9-1 5:22:59 Smallest value of AOOverlap matrix is 0.03364074275\r\n",
+      "T00 ERR ... 2023-9-1 5:22:59 Removed 0 basisfunction from inverse overlap matrix\r\n",
+      "T00 ERR ... 2023-9-1 5:22:59 Convergence Options:\r\n",
       "T00 ERR ... \t\t Delta E [Ha]: 1e-07\r\n",
       "T00 ERR ... \t\t DIIS max error: 1e-07\r\n",
       "T00 ERR ... \t\t DIIS histlength: 20\r\n",
@@ -17395,10 +17395,10 @@
       "T00 ERR ... \t\t Levelshift[Ha]: 0\r\n",
       "T00 ERR ... \t\t Levelshift end: 0.2\r\n",
       "T00 ERR ... \t\t Mixing Parameter alpha: 0.7\r\n",
-      "T00 ERR ... 2023-8-25 5:25:11 Setup invariant parts of Electron Repulsion integrals \r\n",
-      "T00 ERR ... 2023-8-25 5:25:11 Constructed independent particle hamiltonian \r\n",
-      "T00 ERR ... 2023-8-25 5:25:11 Nuclear Repulsion Energy is 13.4434088\r\n",
-      "T00 ERR ... 2023-8-25 5:25:11 1350 External sites\r\n",
+      "T00 ERR ... 2023-9-1 5:22:59 Setup invariant parts of Electron Repulsion integrals \r\n",
+      "T00 ERR ... 2023-9-1 5:22:59 Constructed independent particle hamiltonian \r\n",
+      "T00 ERR ... 2023-9-1 5:22:59 Nuclear Repulsion Energy is 13.4434088\r\n",
+      "T00 ERR ... 2023-9-1 5:22:59 1350 External sites\r\n",
       "T00 ERR ...  Name      Coordinates[a0]     charge[e]         dipole[e*a0]    \r\n",
       "T00 ERR ...   C   +63.8902 +7.9543 +11.0171   -0.3282   +0.0090 +0.0011 -0.0060\r\n",
       "T00 ERR ...   H   +62.3892 +6.5470 +10.9796   +0.0824   +0.0094 +0.0029 -0.0001\r\n",
@@ -17452,78 +17452,78 @@
       "T00 ERR ...   H   +63.3627 +17.1020 +18.3492   +0.0819   -0.0014 -0.0005 +0.0014\r\n",
       "T00 ERR ...               ... (1300 sites not displayed)\r\n",
       "\r\n",
-      "T00 ERR ... 2023-8-25 5:25:11 Filled DFT external multipole potential matrix\r\n",
-      "T00 ERR ... 2023-8-25 5:25:11 Nuclei-external site interaction energy 0.0204347161\r\n",
-      "T00 ERR ... 2023-8-25 5:25:11 Using hybrid functional with alpha=0.25\r\n",
-      "T00 ERR ... 2023-8-25 5:25:11 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
-      "T00 ERR ... 2023-8-25 5:25:11 Setup Initial Guess using: atom\r\n",
-      "T00 ERR ... 2023-8-25 5:25:11 Calculating atom density for Cadding at \r\n",
+      "T00 ERR ... 2023-9-1 5:22:59 Filled DFT external multipole potential matrix\r\n",
+      "T00 ERR ... 2023-9-1 5:22:59 Nuclei-external site interaction energy 0.0204347161\r\n",
+      "T00 ERR ... 2023-9-1 5:22:59 Using hybrid functional with alpha=0.25\r\n",
+      "T00 ERR ... 2023-9-1 5:23:0 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
+      "T00 ERR ... 2023-9-1 5:23:0 Setup Initial Guess using: atom\r\n",
+      "T00 ERR ... 2023-9-1 5:23:0 Calculating atom density for Cadding at \r\n",
       " position\r\n",
       "\r\n",
-      "T00 ERR ... 2023-8-25 5:25:12 Calculating atom density for Hadding at \r\n",
+      "T00 ERR ... 2023-9-1 5:23:1 Calculating atom density for Hadding at \r\n",
       " position\r\n",
       "\r\n",
-      "T00 ERR ... 2023-8-25 5:25:13 STARTING SCF cycle\r\n",
+      "T00 ERR ... 2023-9-1 5:23:1 STARTING SCF cycle\r\n",
       "T00 ERR ...  --------------------------------------------------------------------------\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:25:13 Iteration 1 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:25:13 Total Energy -40.1456579855\r\n",
-      "T00 ERR ... 2023-8-25 5:25:13 DIIs error 0.219656567285\r\n",
-      "T00 ERR ... 2023-8-25 5:25:13 Delta Etot 0\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:25:13 Iteration 2 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:25:13 Total Energy -40.1815763865\r\n",
-      "T00 ERR ... 2023-8-25 5:25:13 DIIs error 0.128764126699\r\n",
-      "T00 ERR ... 2023-8-25 5:25:13 Delta Etot -0.0359184009341\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:25:13 Iteration 3 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:25:13 Total Energy -40.1980506123\r\n",
-      "T00 ERR ... 2023-8-25 5:25:13 DIIs error 0.0793380633948\r\n",
-      "T00 ERR ... 2023-8-25 5:25:13 Delta Etot -0.0164742257933\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:25:13 Iteration 4 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:25:13 Total Energy -40.2287113281\r\n",
-      "T00 ERR ... 2023-8-25 5:25:13 DIIs error 0.02961856188\r\n",
-      "T00 ERR ... 2023-8-25 5:25:13 Delta Etot -0.030660715859\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:25:13 Iteration 5 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:25:13 Total Energy -40.2286034464\r\n",
-      "T00 ERR ... 2023-8-25 5:25:13 DIIs error 0.0311986091432\r\n",
-      "T00 ERR ... 2023-8-25 5:25:13 Delta Etot 0.000107881764421\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:25:13 Iteration 6 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:25:13 Total Energy -40.2309547769\r\n",
-      "T00 ERR ... 2023-8-25 5:25:13 DIIs error 0.000318946011515\r\n",
-      "T00 ERR ... 2023-8-25 5:25:13 Delta Etot -0.0023513305211\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:25:13 Iteration 7 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:25:14 Total Energy -40.2309550318\r\n",
-      "T00 ERR ... 2023-8-25 5:25:14 DIIs error 2.04296438089e-05\r\n",
-      "T00 ERR ... 2023-8-25 5:25:14 Delta Etot -2.54894558793e-07\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:25:14 Iteration 8 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:25:14 Total Energy -40.230955032\r\n",
-      "T00 ERR ... 2023-8-25 5:25:14 DIIs error 1.08203845896e-05\r\n",
-      "T00 ERR ... 2023-8-25 5:25:14 Delta Etot -2.43048248194e-10\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:25:14 Iteration 9 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:25:14 Total Energy -40.2309550324\r\n",
-      "T00 ERR ... 2023-8-25 5:25:14 DIIs error 3.50016889938e-06\r\n",
-      "T00 ERR ... 2023-8-25 5:25:14 Delta Etot -3.88808985008e-10\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:25:14 Iteration 10 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:25:14 Total Energy -40.2309550325\r\n",
-      "T00 ERR ... 2023-8-25 5:25:14 DIIs error 9.09461741532e-07\r\n",
-      "T00 ERR ... 2023-8-25 5:25:14 Delta Etot -4.53539428236e-11\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:25:14 Iteration 11 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:25:14 Total Energy -40.2309550325\r\n",
-      "T00 ERR ... 2023-8-25 5:25:14 DIIs error 1.36286001509e-09\r\n",
-      "T00 ERR ... 2023-8-25 5:25:14 Delta Etot -2.97717406283e-12\r\n",
-      "T00 ERR ... 2023-8-25 5:25:14 Total Energy has converged to -2.97717406e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36286002e-09\r\n",
-      "T00 ERR ... 2023-8-25 5:25:14 Final Single Point Energy -40.2309550325 Ha\r\n",
-      "T00 ERR ... 2023-8-25 5:25:14 Final Local Exc contribution -5.18429662116 Ha\r\n",
-      "T00 ERR ... 2023-8-25 5:25:14 Final Non Local Ex contribution -1.63926628625 Ha\r\n",
+      "T00 ERR ... 2023-9-1 5:23:1 Iteration 1 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:23:1 Total Energy -40.1456579855\r\n",
+      "T00 ERR ... 2023-9-1 5:23:1 DIIs error 0.219656567285\r\n",
+      "T00 ERR ... 2023-9-1 5:23:1 Delta Etot 0\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:23:1 Iteration 2 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:23:1 Total Energy -40.1815763865\r\n",
+      "T00 ERR ... 2023-9-1 5:23:1 DIIs error 0.128764126699\r\n",
+      "T00 ERR ... 2023-9-1 5:23:1 Delta Etot -0.0359184009342\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:23:1 Iteration 3 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:23:1 Total Energy -40.1980506123\r\n",
+      "T00 ERR ... 2023-9-1 5:23:1 DIIs error 0.0793380633948\r\n",
+      "T00 ERR ... 2023-9-1 5:23:1 Delta Etot -0.0164742257932\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:23:1 Iteration 4 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:23:1 Total Energy -40.2287113281\r\n",
+      "T00 ERR ... 2023-9-1 5:23:1 DIIs error 0.02961856188\r\n",
+      "T00 ERR ... 2023-9-1 5:23:1 Delta Etot -0.0306607158591\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:23:1 Iteration 5 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:23:1 Total Energy -40.2286034464\r\n",
+      "T00 ERR ... 2023-9-1 5:23:1 DIIs error 0.0311986091432\r\n",
+      "T00 ERR ... 2023-9-1 5:23:1 Delta Etot 0.000107881764443\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:23:1 Iteration 6 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:23:1 Total Energy -40.2309547769\r\n",
+      "T00 ERR ... 2023-9-1 5:23:1 DIIs error 0.000318946011565\r\n",
+      "T00 ERR ... 2023-9-1 5:23:1 Delta Etot -0.0023513305211\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:23:1 Iteration 7 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:23:2 Total Energy -40.2309550318\r\n",
+      "T00 ERR ... 2023-9-1 5:23:2 DIIs error 2.04296437951e-05\r\n",
+      "T00 ERR ... 2023-9-1 5:23:2 Delta Etot -2.5489458011e-07\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:23:2 Iteration 8 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:23:2 Total Energy -40.230955032\r\n",
+      "T00 ERR ... 2023-9-1 5:23:2 DIIs error 1.08203845954e-05\r\n",
+      "T00 ERR ... 2023-9-1 5:23:2 Delta Etot -2.43083775331e-10\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:23:2 Iteration 9 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:23:2 Total Energy -40.2309550324\r\n",
+      "T00 ERR ... 2023-9-1 5:23:2 DIIs error 3.50016890535e-06\r\n",
+      "T00 ERR ... 2023-9-1 5:23:2 Delta Etot -3.88773457871e-10\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:23:2 Iteration 10 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:23:2 Total Energy -40.2309550325\r\n",
+      "T00 ERR ... 2023-9-1 5:23:2 DIIs error 9.09461758712e-07\r\n",
+      "T00 ERR ... 2023-9-1 5:23:2 Delta Etot -4.53610482509e-11\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:23:2 Iteration 11 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:23:2 Total Energy -40.2309550325\r\n",
+      "T00 ERR ... 2023-9-1 5:23:2 DIIs error 1.36284452128e-09\r\n",
+      "T00 ERR ... 2023-9-1 5:23:2 Delta Etot -2.97006863548e-12\r\n",
+      "T00 ERR ... 2023-9-1 5:23:2 Total Energy has converged to -2.97006864e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36284452e-09\r\n",
+      "T00 ERR ... 2023-9-1 5:23:2 Final Single Point Energy -40.2309550325 Ha\r\n",
+      "T00 ERR ... 2023-9-1 5:23:2 Final Local Exc contribution -5.18429662116 Ha\r\n",
+      "T00 ERR ... 2023-9-1 5:23:2 Final Non Local Ex contribution -1.63926628625 Ha\r\n",
       "T00 ERR ...   Orbital energies: \r\n",
       "T00 ERR ...   index occupation energy(Hartree) \r\n",
       "T00 ERR ...      0      2   -10.1479482359\r\n",
@@ -17543,17 +17543,17 @@
       "T00 ERR ...     14      0   +1.0904269123\r\n",
       "T00 ERR ...     15      0   +1.0921195005\r\n",
       "T00 ERR ...     16      0   +1.7121082860\r\n",
-      "T00 ERR ... 2023-8-25 5:25:14 Electric Dipole is[e*bohr]:\r\n",
+      "T00 ERR ... 2023-9-1 5:23:2 Electric Dipole is[e*bohr]:\r\n",
       "\t\t dx=0.0194123783367\r\n",
       "\t\t dy=0.0353603058229\r\n",
-      "\t\t dz=-0.0143020631975\r\n",
+      "\t\t dz=-0.0143020631976\r\n",
       "T00 ERR ... Writing result to temp.orb\r\n",
-      "T00 ERR ... 2023-8-25 5:25:14 DFT calculation took 2.781688918 seconds.\r\n",
-      "T00 ERR ... 2023-8-25 5:25:14 RPA level range [0:16]\r\n",
-      "T00 ERR ... 2023-8-25 5:25:14 GW  level range [0:16]\r\n",
-      "T00 ERR ... 2023-8-25 5:25:14 BSE level range occ[0:4]  virt[5:16]\r\n",
+      "T00 ERR ... 2023-9-1 5:23:2 DFT calculation took 2.652635267 seconds.\r\n",
+      "T00 ERR ... 2023-9-1 5:23:2 RPA level range [0:16]\r\n",
+      "T00 ERR ... 2023-9-1 5:23:2 GW  level range [0:16]\r\n",
+      "T00 ERR ... 2023-9-1 5:23:2 BSE level range occ[0:4]  virt[5:16]\r\n",
       "T00 ERR ...  BSE type: full\r\n",
-      "T00 ERR ... 2023-8-25 5:25:14 BSE Hamiltonian has size 120x120\r\n",
+      "T00 ERR ... 2023-9-1 5:23:2 BSE Hamiltonian has size 120x120\r\n",
       "T00 ERR ...  BSE without Hqp offdiagonal elements\r\n",
       "T00 ERR ...  Running GW as: G0W0\r\n",
       "T00 ERR ...  qp_sc_limit [Hartree]: 1e-05\r\n",
@@ -17568,26 +17568,26 @@
       "T00 ERR ...  QP solver: grid\r\n",
       "T00 ERR ...  QP grid steps: 1001\r\n",
       "T00 ERR ...  QP grid spacing: 0.001\r\n",
-      "T00 ERR ... 2023-8-25 5:25:14 Using 2 threads\r\n",
-      "T00 ERR ... 2023-8-25 5:25:14 Using native Eigen implementation, no BLAS overload \r\n",
-      "T00 ERR ... 2023-8-25 5:25:14 Molecule Coordinates [A] \r\n",
+      "T00 ERR ... 2023-9-1 5:23:2 Using 2 threads\r\n",
+      "T00 ERR ... 2023-9-1 5:23:2 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2023-9-1 5:23:2 Molecule Coordinates [A] \r\n",
       "T00 ERR ...     0    C   30.3000 1.2704 5.5205\r\n",
       "T00 ERR ...     1    H   31.2392 1.4802 6.0301\r\n",
       "T00 ERR ...     2    H   30.4910 0.6554 4.6433\r\n",
       "T00 ERR ...     3    H   29.8500 2.2100 5.2100\r\n",
       "T00 ERR ...     4    H   29.6200 0.7500 6.2000\r\n",
-      "T00 ERR ... 2023-8-25 5:25:14 DFT data was created by xtp\r\n",
-      "T00 ERR ... 2023-8-25 5:25:14 Loaded DFT Basis Set 3-21G\r\n",
-      "T00 ERR ... 2023-8-25 5:25:14 Filled DFT Basis of size 17\r\n",
-      "T00 ERR ... 2023-8-25 5:25:14 Loaded Auxbasis Set aux-def2-svp\r\n",
-      "T00 ERR ... 2023-8-25 5:25:14 Filled Auxbasis of size 104\r\n",
-      "T00 ERR ... 2023-8-25 5:25:14 Calculating Mmn_beta (3-center-repulsion x orbitals)  \r\n",
-      "T00 ERR ... 2023-8-25 5:25:14 Calculated Mmn_beta (3-center-repulsion x orbitals)  \r\n",
-      "T00 ERR ... 2023-8-25 5:25:14 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH\r\n",
-      "T00 ERR ... 2023-8-25 5:25:14 Set hybrid exchange factor: 0.25\r\n",
-      "T00 ERR ... 2023-8-25 5:25:14 Calculated exchange-correlation expectation values \r\n",
-      "T00 ERR ... 2023-8-25 5:25:14 Calculated Hartree exchange contribution\r\n",
-      "T00 ERR ... 2023-8-25 5:25:14 Scissor shifting DFT energies by: 0 Hrt\r\n",
+      "T00 ERR ... 2023-9-1 5:23:2 DFT data was created by xtp\r\n",
+      "T00 ERR ... 2023-9-1 5:23:2 Loaded DFT Basis Set 3-21G\r\n",
+      "T00 ERR ... 2023-9-1 5:23:2 Filled DFT Basis of size 17\r\n",
+      "T00 ERR ... 2023-9-1 5:23:2 Loaded Auxbasis Set aux-def2-svp\r\n",
+      "T00 ERR ... 2023-9-1 5:23:2 Filled Auxbasis of size 104\r\n",
+      "T00 ERR ... 2023-9-1 5:23:2 Calculating Mmn_beta (3-center-repulsion x orbitals)  \r\n",
+      "T00 ERR ... 2023-9-1 5:23:2 Calculated Mmn_beta (3-center-repulsion x orbitals)  \r\n",
+      "T00 ERR ... 2023-9-1 5:23:2 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH\r\n",
+      "T00 ERR ... 2023-9-1 5:23:2 Set hybrid exchange factor: 0.25\r\n",
+      "T00 ERR ... 2023-9-1 5:23:2 Calculated exchange-correlation expectation values \r\n",
+      "T00 ERR ... 2023-9-1 5:23:2 Calculated Hartree exchange contribution\r\n",
+      "T00 ERR ... 2023-9-1 5:23:2 Scissor shifting DFT energies by: 0 Hrt\r\n",
       "T00 ERR ...   ====== Perturbative quasiparticle energies (Hartree) ====== \r\n",
       "T00 ERR ...    DeltaHLGap = +0.215514 Hartree\r\n",
       "T00 ERR ...   Level =    0 DFT = -10.1479 VXC = -1.7031 S-X = -2.6689 S-C = +0.5631 GWA = -10.5506\r\n",
@@ -17607,8 +17607,8 @@
       "T00 ERR ...   Level =   14 DFT = +1.0904 VXC = -0.3953 S-X = -0.1271 S-C = -0.1730 GWA = +1.1857\r\n",
       "T00 ERR ...   Level =   15 DFT = +1.0921 VXC = -0.3946 S-X = -0.1268 S-C = -0.1726 GWA = +1.1873\r\n",
       "T00 ERR ...   Level =   16 DFT = +1.7121 VXC = -0.3559 S-X = -0.1045 S-C = -0.0297 GWA = +1.9338\r\n",
-      "T00 ERR ... 2023-8-25 5:25:14 Calculated offdiagonal part of Sigma  \r\n",
-      "T00 ERR ... 2023-8-25 5:25:14 Full quasiparticle Hamiltonian  \r\n",
+      "T00 ERR ... 2023-9-1 5:23:2 Calculated offdiagonal part of Sigma  \r\n",
+      "T00 ERR ... 2023-9-1 5:23:2 Full quasiparticle Hamiltonian  \r\n",
       "T00 ERR ...   ====== Diagonalized quasiparticle energies (Hartree) ====== \r\n",
       "T00 ERR ...   Level =    0 PQP = -10.550598 DQP = -10.550783 \r\n",
       "T00 ERR ...   Level =    1 PQP = -0.824112 DQP = -0.824556 \r\n",
@@ -17627,23 +17627,23 @@
       "T00 ERR ...   Level =   14 PQP = +1.185718 DQP = +1.191513 \r\n",
       "T00 ERR ...   Level =   15 PQP = +1.187298 DQP = +1.289817 \r\n",
       "T00 ERR ...   Level =   16 PQP = +1.933788 DQP = +1.947619 \r\n",
-      "T00 ERR ... 2023-8-25 5:25:14 Diagonalized QP Hamiltonian  \r\n",
-      "T00 ERR ... 2023-8-25 5:25:14 GW calculation took 0.203251801 seconds.\r\n",
-      "T00 ERR ... 2023-8-25 5:25:14 Setup Full triplet hamiltonian \r\n",
-      "T00 ERR ... 2023-8-25 5:25:14 Davidson Solver using 2 threads.\r\n",
-      "T00 ERR ... 2023-8-25 5:25:14 Tolerance : 0.0001\r\n",
-      "T00 ERR ... 2023-8-25 5:25:14 DPR Correction\r\n",
-      "T00 ERR ... 2023-8-25 5:25:14 Matrix size : 120x120\r\n",
-      "T00 ERR ... 2023-8-25 5:25:14 iter\tSearch Space\tNorm\r\n",
-      "T00 ERR ... 2023-8-25 5:25:14    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:25:14    1           35 \t 1.41e-02 \t  0.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:25:14    2           50 \t 8.59e-04 \t 10.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:25:14    3           62 \t 2.81e-05 \t 100.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:25:14 Davidson converged after 3 iterations.\r\n",
-      "T00 ERR ... 2023-8-25 5:25:14-----------------------------------\r\n",
-      "T00 ERR ... 2023-8-25 5:25:14- Davidson ran for 0.011636184secs.\r\n",
-      "T00 ERR ... 2023-8-25 5:25:14-----------------------------------\r\n",
-      "T00 ERR ... 2023-8-25 5:25:14 Solved BSE for triplets \r\n",
+      "T00 ERR ... 2023-9-1 5:23:2 Diagonalized QP Hamiltonian  \r\n",
+      "T00 ERR ... 2023-9-1 5:23:2 GW calculation took 0.186851667 seconds.\r\n",
+      "T00 ERR ... 2023-9-1 5:23:2 Setup Full triplet hamiltonian \r\n",
+      "T00 ERR ... 2023-9-1 5:23:2 Davidson Solver using 2 threads.\r\n",
+      "T00 ERR ... 2023-9-1 5:23:2 Tolerance : 0.0001\r\n",
+      "T00 ERR ... 2023-9-1 5:23:2 DPR Correction\r\n",
+      "T00 ERR ... 2023-9-1 5:23:2 Matrix size : 120x120\r\n",
+      "T00 ERR ... 2023-9-1 5:23:2 iter\tSearch Space\tNorm\r\n",
+      "T00 ERR ... 2023-9-1 5:23:2    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:23:2    1           35 \t 1.41e-02 \t  0.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:23:2    2           50 \t 8.59e-04 \t 10.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:23:2    3           62 \t 2.81e-05 \t 100.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:23:2 Davidson converged after 3 iterations.\r\n",
+      "T00 ERR ... 2023-9-1 5:23:2-----------------------------------\r\n",
+      "T00 ERR ... 2023-9-1 5:23:2- Davidson ran for 0.011580616secs.\r\n",
+      "T00 ERR ... 2023-9-1 5:23:2-----------------------------------\r\n",
+      "T00 ERR ... 2023-9-1 5:23:2 Solved BSE for triplets \r\n",
       "T00 ERR ...   ====== triplet energies (eV) ====== \r\n",
       "T00 ERR ...   T =    1 Omega = +11.590329093675 eV  lamdba = +106.99 nm <FT> = +22.7897 <K_d> = -11.1994\r\n",
       "T00 ERR ...    \r\n",
@@ -17659,7 +17659,7 @@
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =    7 Omega = +13.943372794006 eV  lamdba = +88.93 nm <FT> = +22.3953 <K_d> = -8.4519\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =    8 Omega = +14.129601334527 eV  lamdba = +87.76 nm <FT> = +22.7313 <K_d> = -8.6017\r\n",
+      "T00 ERR ...   T =    8 Omega = +14.129601334528 eV  lamdba = +87.76 nm <FT> = +22.7313 <K_d> = -8.6017\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+1    : 72.0%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =    9 Omega = +14.226411027887 eV  lamdba = +87.16 nm <FT> = +22.8418 <K_d> = -8.6154\r\n",
@@ -17667,24 +17667,24 @@
       "T00 ERR ...   T =   10 Omega = +14.374764553030 eV  lamdba = +86.26 nm <FT> = +22.8661 <K_d> = -8.4913\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+2    : 56.0%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ... 2023-8-25 5:25:14 Setup Full singlet hamiltonian \r\n",
-      "T00 ERR ... 2023-8-25 5:25:14 Davidson Solver using 2 threads.\r\n",
-      "T00 ERR ... 2023-8-25 5:25:14 Tolerance : 0.0001\r\n",
-      "T00 ERR ... 2023-8-25 5:25:14 DPR Correction\r\n",
-      "T00 ERR ... 2023-8-25 5:25:14 Matrix size : 120x120\r\n",
-      "T00 ERR ... 2023-8-25 5:25:14 iter\tSearch Space\tNorm\r\n",
-      "T00 ERR ... 2023-8-25 5:25:14    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:25:14    1           35 \t 1.29e-02 \t  0.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:25:14    2           50 \t 9.32e-04 \t 40.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:25:14    3           61 \t 3.38e-05 \t 100.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:25:14 Davidson converged after 3 iterations.\r\n",
-      "T00 ERR ... 2023-8-25 5:25:14-----------------------------------\r\n",
-      "T00 ERR ... 2023-8-25 5:25:14- Davidson ran for 0.012994605secs.\r\n",
-      "T00 ERR ... 2023-8-25 5:25:14-----------------------------------\r\n",
-      "T00 ERR ... 2023-8-25 5:25:14 Solved BSE for singlets \r\n",
+      "T00 ERR ... 2023-9-1 5:23:2 Setup Full singlet hamiltonian \r\n",
+      "T00 ERR ... 2023-9-1 5:23:2 Davidson Solver using 2 threads.\r\n",
+      "T00 ERR ... 2023-9-1 5:23:2 Tolerance : 0.0001\r\n",
+      "T00 ERR ... 2023-9-1 5:23:2 DPR Correction\r\n",
+      "T00 ERR ... 2023-9-1 5:23:2 Matrix size : 120x120\r\n",
+      "T00 ERR ... 2023-9-1 5:23:2 iter\tSearch Space\tNorm\r\n",
+      "T00 ERR ... 2023-9-1 5:23:2    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:23:2    1           35 \t 1.29e-02 \t  0.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:23:2    2           50 \t 9.32e-04 \t 40.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:23:2    3           61 \t 3.38e-05 \t 100.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:23:2 Davidson converged after 3 iterations.\r\n",
+      "T00 ERR ... 2023-9-1 5:23:2-----------------------------------\r\n",
+      "T00 ERR ... 2023-9-1 5:23:2- Davidson ran for 0.012687118secs.\r\n",
+      "T00 ERR ... 2023-9-1 5:23:2-----------------------------------\r\n",
+      "T00 ERR ... 2023-9-1 5:23:2 Solved BSE for singlets \r\n",
       "T00 ERR ...   ====== singlet energies (eV) ====== \r\n",
       "T00 ERR ...   S =    1 Omega = +13.838499953471 eV  lamdba = +89.61 nm <FT> = +21.2209 <K_x> = +0.9775 <K_d> = -8.3599\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.5303 dy = +0.4087 dz = -0.3397 |d|^2 = +0.5637 f = +0.1911\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.5303 dy = -0.4087 dz = +0.3397 |d|^2 = +0.5637 f = +0.1911\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+0    : 98.7%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    2 Omega = +13.899865540830 eV  lamdba = +89.21 nm <FT> = +21.2939 <K_x> = +1.0286 <K_d> = -8.4226\r\n",
@@ -17696,7 +17696,7 @@
       "T00 ERR ...            HOMO-2   -> LUMO+0    : 97.5%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    4 Omega = +14.551114195996 eV  lamdba = +85.22 nm <FT> = +22.7161 <K_x> = +0.3388 <K_d> = -8.5038\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1704 dy = -0.0703 dz = +0.0444 |d|^2 = +0.0360 f = +0.0128\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1704 dy = +0.0703 dz = -0.0444 |d|^2 = +0.0360 f = +0.0128\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+1    : 77.0%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    5 Omega = +14.601148896628 eV  lamdba = +84.92 nm <FT> = +22.7821 <K_x> = +0.3234 <K_d> = -8.5043\r\n",
@@ -17721,42 +17721,42 @@
       "T00 ERR ...   S =   10 Omega = +16.031818467738 eV  lamdba = +77.35 nm <FT> = +23.2251 <K_x> = +2.2798 <K_d> = -9.4731\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.4416 dy = +1.0821 dz = +0.8251 |d|^2 = +2.0467 f = +0.8039\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:25:14 BSE calculation took 0.028229544 seconds.\r\n",
-      "T00 ERR ... 2023-8-25 5:25:14 GWBSE calculation finished \r\n",
+      "T00 ERR ... 2023-9-1 5:23:2 BSE calculation took 0.036934453 seconds.\r\n",
+      "T00 ERR ... 2023-9-1 5:23:2 GWBSE calculation finished \r\n",
       "T00 ERR ... Next State is: s1\r\n",
-      "T00 ERR ... 2023-8-25 5:25:14 Evaluating polarregion 1\r\n",
-      "T00 ERR ... 2023-8-25 5:25:14 Evaluating interaction between polarregion 1 and qmregion 0\r\n",
+      "T00 ERR ... 2023-9-1 5:23:2 Evaluating polarregion 1\r\n",
+      "T00 ERR ... 2023-9-1 5:23:2 Evaluating interaction between polarregion 1 and qmregion 0\r\n",
       "T00 ERR ... Next State is: s1\r\n",
-      "T00 ERR ... 2023-8-25 5:25:15 Evaluating interaction between polarregion 1 and staticregion 2\r\n",
-      "T00 ERR ... 2023-8-25 5:25:15 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n",
-      "T00 ERR ... 2023-8-25 5:25:15 CG: #iterations: 0, estimated error: 2.596392201e-05\r\n",
+      "T00 ERR ... 2023-9-1 5:23:3 Evaluating interaction between polarregion 1 and staticregion 2\r\n",
+      "T00 ERR ... 2023-9-1 5:23:3 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n",
+      "T00 ERR ... 2023-9-1 5:23:3 CG: #iterations: 0, estimated error: 2.5963922139e-05\r\n",
       "T00 ERR ...   Total static energy [hrt]= 0.0009102654542\r\n",
       "T00 ERR ...   Total polar energy [hrt]= 0.0008150807097\r\n",
       "T00 ERR ...  Total energy [hrt]= 0.001725346164\r\n",
-      "T00 ERR ... 2023-8-25 5:25:15 Evaluating staticregion 2\r\n",
-      "T00 ERR ... 2023-8-25 5:25:15 Writing checkpoint to checkpoint_iter_12.hdf5\r\n",
-      "T00 ERR ...  Region:qmregion 0 is not converged deltaE=6.057401336e-07 RMS Dmat=1.562126847e-05 MaxDmat=8.998903983e-05\r\n",
-      "T00 ERR ... 2023-8-25 5:25:15 Region:polarregion 1 is converged deltaE=1.407804555e-07\r\n",
-      "T00 ERR ... 2023-8-25 5:25:15 --Total Energy all regions -39.72067419\r\n",
-      "T00 ERR ... 2023-8-25 5:25:15 --Inter Region SCF Iteration 13 of 50\r\n",
-      "T00 ERR ... 2023-8-25 5:25:15 Evaluating qmregion 0\r\n",
-      "T00 ERR ... 2023-8-25 5:25:15 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
-      "T00 ERR ... 2023-8-25 5:25:15 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
+      "T00 ERR ... 2023-9-1 5:23:3 Evaluating staticregion 2\r\n",
+      "T00 ERR ... 2023-9-1 5:23:3 Writing checkpoint to checkpoint_iter_12.hdf5\r\n",
+      "T00 ERR ...  Region:qmregion 0 is not converged deltaE=6.057401123e-07 RMS Dmat=1.562126857e-05 MaxDmat=8.998904038e-05\r\n",
+      "T00 ERR ... 2023-9-1 5:23:3 Region:polarregion 1 is converged deltaE=1.407804567e-07\r\n",
+      "T00 ERR ... 2023-9-1 5:23:3 --Total Energy all regions -39.72067419\r\n",
+      "T00 ERR ... 2023-9-1 5:23:3 --Inter Region SCF Iteration 13 of 50\r\n",
+      "T00 ERR ... 2023-9-1 5:23:3 Evaluating qmregion 0\r\n",
+      "T00 ERR ... 2023-9-1 5:23:3 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
+      "T00 ERR ... 2023-9-1 5:23:3 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
       "T00 ERR ... Running DFT calculation\r\n",
-      "T00 ERR ... 2023-8-25 5:25:15 Using 2 threads\r\n",
-      "T00 ERR ... 2023-8-25 5:25:15 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2023-9-1 5:23:3 Using 2 threads\r\n",
+      "T00 ERR ... 2023-9-1 5:23:3 Using native Eigen implementation, no BLAS overload \r\n",
       "T00 ERR ...  Molecule Coordinates [A] \r\n",
       "T00 ERR ...   C   +30.3000 +1.2704 +5.5205\r\n",
       "T00 ERR ...   H   +31.2392 +1.4802 +6.0301\r\n",
       "T00 ERR ...   H   +30.4910 +0.6554 +4.6433\r\n",
       "T00 ERR ...   H   +29.8500 +2.2100 +5.2100\r\n",
       "T00 ERR ...   H   +29.6200 +0.7500 +6.2000\r\n",
-      "T00 ERR ... 2023-8-25 5:25:15 Loaded DFT Basis Set 3-21G with 17 functions\r\n",
-      "T00 ERR ... 2023-8-25 5:25:15 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
-      "T00 ERR ... 2023-8-25 5:25:15 Total number of electrons: 10\r\n",
-      "T00 ERR ... 2023-8-25 5:25:15 Smallest value of AOOverlap matrix is 0.03364074275\r\n",
-      "T00 ERR ... 2023-8-25 5:25:15 Removed 0 basisfunction from inverse overlap matrix\r\n",
-      "T00 ERR ... 2023-8-25 5:25:15 Convergence Options:\r\n",
+      "T00 ERR ... 2023-9-1 5:23:3 Loaded DFT Basis Set 3-21G with 17 functions\r\n",
+      "T00 ERR ... 2023-9-1 5:23:3 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
+      "T00 ERR ... 2023-9-1 5:23:3 Total number of electrons: 10\r\n",
+      "T00 ERR ... 2023-9-1 5:23:3 Smallest value of AOOverlap matrix is 0.03364074275\r\n",
+      "T00 ERR ... 2023-9-1 5:23:3 Removed 0 basisfunction from inverse overlap matrix\r\n",
+      "T00 ERR ... 2023-9-1 5:23:3 Convergence Options:\r\n",
       "T00 ERR ... \t\t Delta E [Ha]: 1e-07\r\n",
       "T00 ERR ... \t\t DIIS max error: 1e-07\r\n",
       "T00 ERR ... \t\t DIIS histlength: 20\r\n",
@@ -17766,10 +17766,10 @@
       "T00 ERR ... \t\t Levelshift[Ha]: 0\r\n",
       "T00 ERR ... \t\t Levelshift end: 0.2\r\n",
       "T00 ERR ... \t\t Mixing Parameter alpha: 0.7\r\n",
-      "T00 ERR ... 2023-8-25 5:25:15 Setup invariant parts of Electron Repulsion integrals \r\n",
-      "T00 ERR ... 2023-8-25 5:25:15 Constructed independent particle hamiltonian \r\n",
-      "T00 ERR ... 2023-8-25 5:25:15 Nuclear Repulsion Energy is 13.4434088\r\n",
-      "T00 ERR ... 2023-8-25 5:25:15 1350 External sites\r\n",
+      "T00 ERR ... 2023-9-1 5:23:3 Setup invariant parts of Electron Repulsion integrals \r\n",
+      "T00 ERR ... 2023-9-1 5:23:3 Constructed independent particle hamiltonian \r\n",
+      "T00 ERR ... 2023-9-1 5:23:3 Nuclear Repulsion Energy is 13.4434088\r\n",
+      "T00 ERR ... 2023-9-1 5:23:3 1350 External sites\r\n",
       "T00 ERR ...  Name      Coordinates[a0]     charge[e]         dipole[e*a0]    \r\n",
       "T00 ERR ...   C   +63.8902 +7.9543 +11.0171   -0.3282   +0.0090 +0.0011 -0.0060\r\n",
       "T00 ERR ...   H   +62.3892 +6.5470 +10.9796   +0.0824   +0.0094 +0.0029 -0.0001\r\n",
@@ -17823,78 +17823,78 @@
       "T00 ERR ...   H   +63.3627 +17.1020 +18.3492   +0.0819   -0.0014 -0.0005 +0.0014\r\n",
       "T00 ERR ...               ... (1300 sites not displayed)\r\n",
       "\r\n",
-      "T00 ERR ... 2023-8-25 5:25:15 Filled DFT external multipole potential matrix\r\n",
-      "T00 ERR ... 2023-8-25 5:25:15 Nuclei-external site interaction energy 0.0204347161\r\n",
-      "T00 ERR ... 2023-8-25 5:25:15 Using hybrid functional with alpha=0.25\r\n",
-      "T00 ERR ... 2023-8-25 5:25:15 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
-      "T00 ERR ... 2023-8-25 5:25:15 Setup Initial Guess using: atom\r\n",
-      "T00 ERR ... 2023-8-25 5:25:15 Calculating atom density for Cadding at \r\n",
+      "T00 ERR ... 2023-9-1 5:23:3 Filled DFT external multipole potential matrix\r\n",
+      "T00 ERR ... 2023-9-1 5:23:3 Nuclei-external site interaction energy 0.0204347161\r\n",
+      "T00 ERR ... 2023-9-1 5:23:3 Using hybrid functional with alpha=0.25\r\n",
+      "T00 ERR ... 2023-9-1 5:23:3 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
+      "T00 ERR ... 2023-9-1 5:23:3 Setup Initial Guess using: atom\r\n",
+      "T00 ERR ... 2023-9-1 5:23:3 Calculating atom density for Cadding at \r\n",
       " position\r\n",
       "\r\n",
-      "T00 ERR ... 2023-8-25 5:25:16 Calculating atom density for Hadding at \r\n",
+      "T00 ERR ... 2023-9-1 5:23:4 Calculating atom density for Hadding at \r\n",
       " position\r\n",
       "\r\n",
-      "T00 ERR ... 2023-8-25 5:25:16 STARTING SCF cycle\r\n",
+      "T00 ERR ... 2023-9-1 5:23:4 STARTING SCF cycle\r\n",
       "T00 ERR ...  --------------------------------------------------------------------------\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:25:16 Iteration 1 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:25:16 Total Energy -40.1456570578\r\n",
-      "T00 ERR ... 2023-8-25 5:25:16 DIIs error 0.219656567344\r\n",
-      "T00 ERR ... 2023-8-25 5:25:16 Delta Etot 0\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:25:16 Iteration 2 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:25:17 Total Energy -40.1815754588\r\n",
-      "T00 ERR ... 2023-8-25 5:25:17 DIIs error 0.128764126813\r\n",
-      "T00 ERR ... 2023-8-25 5:25:17 Delta Etot -0.0359184010677\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:25:17 Iteration 3 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:25:17 Total Energy -40.1980496847\r\n",
-      "T00 ERR ... 2023-8-25 5:25:17 DIIs error 0.0793380634538\r\n",
-      "T00 ERR ... 2023-8-25 5:25:17 Delta Etot -0.016474225885\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:25:17 Iteration 4 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:25:17 Total Energy -40.2287104007\r\n",
-      "T00 ERR ... 2023-8-25 5:25:17 DIIs error 0.0296185567801\r\n",
-      "T00 ERR ... 2023-8-25 5:25:17 Delta Etot -0.0306607159878\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:25:17 Iteration 5 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:25:17 Total Energy -40.228602519\r\n",
-      "T00 ERR ... 2023-8-25 5:25:17 DIIs error 0.0311986040824\r\n",
-      "T00 ERR ... 2023-8-25 5:25:17 Delta Etot 0.000107881740597\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:25:17 Iteration 6 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:25:17 Total Energy -40.2309538495\r\n",
-      "T00 ERR ... 2023-8-25 5:25:17 DIIs error 0.000318945907436\r\n",
-      "T00 ERR ... 2023-8-25 5:25:17 Delta Etot -0.00235133051964\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:25:17 Iteration 7 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:25:17 Total Energy -40.2309541044\r\n",
-      "T00 ERR ... 2023-8-25 5:25:17 DIIs error 2.04295312834e-05\r\n",
-      "T00 ERR ... 2023-8-25 5:25:17 Delta Etot -2.54894473528e-07\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:25:17 Iteration 8 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:25:17 Total Energy -40.2309541046\r\n",
-      "T00 ERR ... 2023-8-25 5:25:17 DIIs error 1.08203733478e-05\r\n",
-      "T00 ERR ... 2023-8-25 5:25:17 Delta Etot -2.43019826485e-10\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:25:17 Iteration 9 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:25:17 Total Energy -40.230954105\r\n",
-      "T00 ERR ... 2023-8-25 5:25:17 DIIs error 3.50031735822e-06\r\n",
-      "T00 ERR ... 2023-8-25 5:25:17 Delta Etot -3.88808985008e-10\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:25:17 Iteration 10 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:25:18 Total Energy -40.2309541051\r\n",
-      "T00 ERR ... 2023-8-25 5:25:18 DIIs error 9.09470051076e-07\r\n",
-      "T00 ERR ... 2023-8-25 5:25:18 Delta Etot -4.54036808151e-11\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:25:18 Iteration 11 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:25:18 Total Energy -40.2309541051\r\n",
-      "T00 ERR ... 2023-8-25 5:25:18 DIIs error 1.36280703566e-09\r\n",
-      "T00 ERR ... 2023-8-25 5:25:18 Delta Etot -2.95585778076e-12\r\n",
-      "T00 ERR ... 2023-8-25 5:25:18 Total Energy has converged to -2.95585778e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36280704e-09\r\n",
-      "T00 ERR ... 2023-8-25 5:25:18 Final Single Point Energy -40.2309541051 Ha\r\n",
-      "T00 ERR ... 2023-8-25 5:25:18 Final Local Exc contribution -5.18429662085 Ha\r\n",
-      "T00 ERR ... 2023-8-25 5:25:18 Final Non Local Ex contribution -1.63926628612 Ha\r\n",
+      "T00 ERR ... 2023-9-1 5:23:4 Iteration 1 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:23:4 Total Energy -40.1456570578\r\n",
+      "T00 ERR ... 2023-9-1 5:23:4 DIIs error 0.219656567344\r\n",
+      "T00 ERR ... 2023-9-1 5:23:4 Delta Etot 0\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:23:4 Iteration 2 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:23:5 Total Energy -40.1815754588\r\n",
+      "T00 ERR ... 2023-9-1 5:23:5 DIIs error 0.128764126813\r\n",
+      "T00 ERR ... 2023-9-1 5:23:5 Delta Etot -0.0359184010677\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:23:5 Iteration 3 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:23:5 Total Energy -40.1980496847\r\n",
+      "T00 ERR ... 2023-9-1 5:23:5 DIIs error 0.0793380634538\r\n",
+      "T00 ERR ... 2023-9-1 5:23:5 Delta Etot -0.016474225885\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:23:5 Iteration 4 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:23:5 Total Energy -40.2287104007\r\n",
+      "T00 ERR ... 2023-9-1 5:23:5 DIIs error 0.0296185567801\r\n",
+      "T00 ERR ... 2023-9-1 5:23:5 Delta Etot -0.0306607159878\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:23:5 Iteration 5 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:23:5 Total Energy -40.228602519\r\n",
+      "T00 ERR ... 2023-9-1 5:23:5 DIIs error 0.0311986040824\r\n",
+      "T00 ERR ... 2023-9-1 5:23:5 Delta Etot 0.000107881740583\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:23:5 Iteration 6 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:23:5 Total Energy -40.2309538495\r\n",
+      "T00 ERR ... 2023-9-1 5:23:5 DIIs error 0.00031894590741\r\n",
+      "T00 ERR ... 2023-9-1 5:23:5 Delta Etot -0.00235133051964\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:23:5 Iteration 7 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:23:5 Total Energy -40.2309541044\r\n",
+      "T00 ERR ... 2023-9-1 5:23:5 DIIs error 2.04295313074e-05\r\n",
+      "T00 ERR ... 2023-9-1 5:23:5 Delta Etot -2.54894438001e-07\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:23:5 Iteration 8 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:23:5 Total Energy -40.2309541046\r\n",
+      "T00 ERR ... 2023-9-1 5:23:5 DIIs error 1.08203733717e-05\r\n",
+      "T00 ERR ... 2023-9-1 5:23:5 Delta Etot -2.43012721057e-10\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:23:5 Iteration 9 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:23:5 Total Energy -40.230954105\r\n",
+      "T00 ERR ... 2023-9-1 5:23:5 DIIs error 3.50031738161e-06\r\n",
+      "T00 ERR ... 2023-9-1 5:23:5 Delta Etot -3.88922671846e-10\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:23:5 Iteration 10 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:23:5 Total Energy -40.2309541051\r\n",
+      "T00 ERR ... 2023-9-1 5:23:5 DIIs error 9.09470099235e-07\r\n",
+      "T00 ERR ... 2023-9-1 5:23:5 Delta Etot -4.53184156868e-11\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:23:5 Iteration 11 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:23:6 Total Energy -40.2309541051\r\n",
+      "T00 ERR ... 2023-9-1 5:23:6 DIIs error 1.36283014218e-09\r\n",
+      "T00 ERR ... 2023-9-1 5:23:6 Delta Etot -2.9487523534e-12\r\n",
+      "T00 ERR ... 2023-9-1 5:23:6 Total Energy has converged to -2.94875235e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36283014e-09\r\n",
+      "T00 ERR ... 2023-9-1 5:23:6 Final Single Point Energy -40.2309541051 Ha\r\n",
+      "T00 ERR ... 2023-9-1 5:23:6 Final Local Exc contribution -5.18429662085 Ha\r\n",
+      "T00 ERR ... 2023-9-1 5:23:6 Final Non Local Ex contribution -1.63926628612 Ha\r\n",
       "T00 ERR ...   Orbital energies: \r\n",
       "T00 ERR ...   index occupation energy(Hartree) \r\n",
       "T00 ERR ...      0      2   -10.1479481419\r\n",
@@ -17914,17 +17914,17 @@
       "T00 ERR ...     14      0   +1.0904272018\r\n",
       "T00 ERR ...     15      0   +1.0921195649\r\n",
       "T00 ERR ...     16      0   +1.7121083820\r\n",
-      "T00 ERR ... 2023-8-25 5:25:18 Electric Dipole is[e*bohr]:\r\n",
+      "T00 ERR ... 2023-9-1 5:23:6 Electric Dipole is[e*bohr]:\r\n",
       "\t\t dx=0.0194153826546\r\n",
       "\t\t dy=0.0353605995109\r\n",
       "\t\t dz=-0.0143024467086\r\n",
       "T00 ERR ... Writing result to temp.orb\r\n",
-      "T00 ERR ... 2023-8-25 5:25:18 DFT calculation took 2.771622959 seconds.\r\n",
-      "T00 ERR ... 2023-8-25 5:25:18 RPA level range [0:16]\r\n",
-      "T00 ERR ... 2023-8-25 5:25:18 GW  level range [0:16]\r\n",
-      "T00 ERR ... 2023-8-25 5:25:18 BSE level range occ[0:4]  virt[5:16]\r\n",
+      "T00 ERR ... 2023-9-1 5:23:6 DFT calculation took 2.628152462 seconds.\r\n",
+      "T00 ERR ... 2023-9-1 5:23:6 RPA level range [0:16]\r\n",
+      "T00 ERR ... 2023-9-1 5:23:6 GW  level range [0:16]\r\n",
+      "T00 ERR ... 2023-9-1 5:23:6 BSE level range occ[0:4]  virt[5:16]\r\n",
       "T00 ERR ...  BSE type: full\r\n",
-      "T00 ERR ... 2023-8-25 5:25:18 BSE Hamiltonian has size 120x120\r\n",
+      "T00 ERR ... 2023-9-1 5:23:6 BSE Hamiltonian has size 120x120\r\n",
       "T00 ERR ...  BSE without Hqp offdiagonal elements\r\n",
       "T00 ERR ...  Running GW as: G0W0\r\n",
       "T00 ERR ...  qp_sc_limit [Hartree]: 1e-05\r\n",
@@ -17939,26 +17939,26 @@
       "T00 ERR ...  QP solver: grid\r\n",
       "T00 ERR ...  QP grid steps: 1001\r\n",
       "T00 ERR ...  QP grid spacing: 0.001\r\n",
-      "T00 ERR ... 2023-8-25 5:25:18 Using 2 threads\r\n",
-      "T00 ERR ... 2023-8-25 5:25:18 Using native Eigen implementation, no BLAS overload \r\n",
-      "T00 ERR ... 2023-8-25 5:25:18 Molecule Coordinates [A] \r\n",
+      "T00 ERR ... 2023-9-1 5:23:6 Using 2 threads\r\n",
+      "T00 ERR ... 2023-9-1 5:23:6 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2023-9-1 5:23:6 Molecule Coordinates [A] \r\n",
       "T00 ERR ...     0    C   30.3000 1.2704 5.5205\r\n",
       "T00 ERR ...     1    H   31.2392 1.4802 6.0301\r\n",
       "T00 ERR ...     2    H   30.4910 0.6554 4.6433\r\n",
       "T00 ERR ...     3    H   29.8500 2.2100 5.2100\r\n",
       "T00 ERR ...     4    H   29.6200 0.7500 6.2000\r\n",
-      "T00 ERR ... 2023-8-25 5:25:18 DFT data was created by xtp\r\n",
-      "T00 ERR ... 2023-8-25 5:25:18 Loaded DFT Basis Set 3-21G\r\n",
-      "T00 ERR ... 2023-8-25 5:25:18 Filled DFT Basis of size 17\r\n",
-      "T00 ERR ... 2023-8-25 5:25:18 Loaded Auxbasis Set aux-def2-svp\r\n",
-      "T00 ERR ... 2023-8-25 5:25:18 Filled Auxbasis of size 104\r\n",
-      "T00 ERR ... 2023-8-25 5:25:18 Calculating Mmn_beta (3-center-repulsion x orbitals)  \r\n",
-      "T00 ERR ... 2023-8-25 5:25:18 Calculated Mmn_beta (3-center-repulsion x orbitals)  \r\n",
-      "T00 ERR ... 2023-8-25 5:25:18 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH\r\n",
-      "T00 ERR ... 2023-8-25 5:25:18 Set hybrid exchange factor: 0.25\r\n",
-      "T00 ERR ... 2023-8-25 5:25:18 Calculated exchange-correlation expectation values \r\n",
-      "T00 ERR ... 2023-8-25 5:25:18 Calculated Hartree exchange contribution\r\n",
-      "T00 ERR ... 2023-8-25 5:25:18 Scissor shifting DFT energies by: 0 Hrt\r\n",
+      "T00 ERR ... 2023-9-1 5:23:6 DFT data was created by xtp\r\n",
+      "T00 ERR ... 2023-9-1 5:23:6 Loaded DFT Basis Set 3-21G\r\n",
+      "T00 ERR ... 2023-9-1 5:23:6 Filled DFT Basis of size 17\r\n",
+      "T00 ERR ... 2023-9-1 5:23:6 Loaded Auxbasis Set aux-def2-svp\r\n",
+      "T00 ERR ... 2023-9-1 5:23:6 Filled Auxbasis of size 104\r\n",
+      "T00 ERR ... 2023-9-1 5:23:6 Calculating Mmn_beta (3-center-repulsion x orbitals)  \r\n",
+      "T00 ERR ... 2023-9-1 5:23:6 Calculated Mmn_beta (3-center-repulsion x orbitals)  \r\n",
+      "T00 ERR ... 2023-9-1 5:23:6 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH\r\n",
+      "T00 ERR ... 2023-9-1 5:23:6 Set hybrid exchange factor: 0.25\r\n",
+      "T00 ERR ... 2023-9-1 5:23:6 Calculated exchange-correlation expectation values \r\n",
+      "T00 ERR ... 2023-9-1 5:23:6 Calculated Hartree exchange contribution\r\n",
+      "T00 ERR ... 2023-9-1 5:23:6 Scissor shifting DFT energies by: 0 Hrt\r\n",
       "T00 ERR ...   ====== Perturbative quasiparticle energies (Hartree) ====== \r\n",
       "T00 ERR ...    DeltaHLGap = +0.215514 Hartree\r\n",
       "T00 ERR ...   Level =    0 DFT = -10.1479 VXC = -1.7031 S-X = -2.6689 S-C = +0.5631 GWA = -10.5506\r\n",
@@ -17978,8 +17978,8 @@
       "T00 ERR ...   Level =   14 DFT = +1.0904 VXC = -0.3953 S-X = -0.1271 S-C = -0.1730 GWA = +1.1857\r\n",
       "T00 ERR ...   Level =   15 DFT = +1.0921 VXC = -0.3946 S-X = -0.1268 S-C = -0.1726 GWA = +1.1873\r\n",
       "T00 ERR ...   Level =   16 DFT = +1.7121 VXC = -0.3559 S-X = -0.1045 S-C = -0.0297 GWA = +1.9338\r\n",
-      "T00 ERR ... 2023-8-25 5:25:18 Calculated offdiagonal part of Sigma  \r\n",
-      "T00 ERR ... 2023-8-25 5:25:18 Full quasiparticle Hamiltonian  \r\n",
+      "T00 ERR ... 2023-9-1 5:23:6 Calculated offdiagonal part of Sigma  \r\n",
+      "T00 ERR ... 2023-9-1 5:23:6 Full quasiparticle Hamiltonian  \r\n",
       "T00 ERR ...   ====== Diagonalized quasiparticle energies (Hartree) ====== \r\n",
       "T00 ERR ...   Level =    0 PQP = -10.550598 DQP = -10.550783 \r\n",
       "T00 ERR ...   Level =    1 PQP = -0.824112 DQP = -0.824556 \r\n",
@@ -17998,23 +17998,23 @@
       "T00 ERR ...   Level =   14 PQP = +1.185718 DQP = +1.191513 \r\n",
       "T00 ERR ...   Level =   15 PQP = +1.187298 DQP = +1.289817 \r\n",
       "T00 ERR ...   Level =   16 PQP = +1.933789 DQP = +1.947619 \r\n",
-      "T00 ERR ... 2023-8-25 5:25:18 Diagonalized QP Hamiltonian  \r\n",
-      "T00 ERR ... 2023-8-25 5:25:18 GW calculation took 0.203650808 seconds.\r\n",
-      "T00 ERR ... 2023-8-25 5:25:18 Setup Full triplet hamiltonian \r\n",
-      "T00 ERR ... 2023-8-25 5:25:18 Davidson Solver using 2 threads.\r\n",
-      "T00 ERR ... 2023-8-25 5:25:18 Tolerance : 0.0001\r\n",
-      "T00 ERR ... 2023-8-25 5:25:18 DPR Correction\r\n",
-      "T00 ERR ... 2023-8-25 5:25:18 Matrix size : 120x120\r\n",
-      "T00 ERR ... 2023-8-25 5:25:18 iter\tSearch Space\tNorm\r\n",
-      "T00 ERR ... 2023-8-25 5:25:18    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:25:18    1           35 \t 1.41e-02 \t  0.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:25:18    2           50 \t 8.59e-04 \t 10.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:25:18    3           62 \t 2.81e-05 \t 100.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:25:18 Davidson converged after 3 iterations.\r\n",
-      "T00 ERR ... 2023-8-25 5:25:18-----------------------------------\r\n",
-      "T00 ERR ... 2023-8-25 5:25:18- Davidson ran for 0.011678184secs.\r\n",
-      "T00 ERR ... 2023-8-25 5:25:18-----------------------------------\r\n",
-      "T00 ERR ... 2023-8-25 5:25:18 Solved BSE for triplets \r\n",
+      "T00 ERR ... 2023-9-1 5:23:6 Diagonalized QP Hamiltonian  \r\n",
+      "T00 ERR ... 2023-9-1 5:23:6 GW calculation took 0.18869177 seconds.\r\n",
+      "T00 ERR ... 2023-9-1 5:23:6 Setup Full triplet hamiltonian \r\n",
+      "T00 ERR ... 2023-9-1 5:23:6 Davidson Solver using 2 threads.\r\n",
+      "T00 ERR ... 2023-9-1 5:23:6 Tolerance : 0.0001\r\n",
+      "T00 ERR ... 2023-9-1 5:23:6 DPR Correction\r\n",
+      "T00 ERR ... 2023-9-1 5:23:6 Matrix size : 120x120\r\n",
+      "T00 ERR ... 2023-9-1 5:23:6 iter\tSearch Space\tNorm\r\n",
+      "T00 ERR ... 2023-9-1 5:23:6    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:23:6    1           35 \t 1.41e-02 \t  0.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:23:6    2           50 \t 8.59e-04 \t 10.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:23:6    3           62 \t 2.81e-05 \t 100.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:23:6 Davidson converged after 3 iterations.\r\n",
+      "T00 ERR ... 2023-9-1 5:23:6-----------------------------------\r\n",
+      "T00 ERR ... 2023-9-1 5:23:6- Davidson ran for 0.011565017secs.\r\n",
+      "T00 ERR ... 2023-9-1 5:23:6-----------------------------------\r\n",
+      "T00 ERR ... 2023-9-1 5:23:6 Solved BSE for triplets \r\n",
       "T00 ERR ...   ====== triplet energies (eV) ====== \r\n",
       "T00 ERR ...   T =    1 Omega = +11.590322009246 eV  lamdba = +106.99 nm <FT> = +22.7896 <K_d> = -11.1994\r\n",
       "T00 ERR ...    \r\n",
@@ -18035,39 +18035,39 @@
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =    9 Omega = +14.226413303831 eV  lamdba = +87.16 nm <FT> = +22.8418 <K_d> = -8.6154\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   10 Omega = +14.374769677449 eV  lamdba = +86.26 nm <FT> = +22.8661 <K_d> = -8.4913\r\n",
+      "T00 ERR ...   T =   10 Omega = +14.374769677448 eV  lamdba = +86.26 nm <FT> = +22.8661 <K_d> = -8.4913\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+2    : 56.0%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ... 2023-8-25 5:25:18 Setup Full singlet hamiltonian \r\n",
-      "T00 ERR ... 2023-8-25 5:25:18 Davidson Solver using 2 threads.\r\n",
-      "T00 ERR ... 2023-8-25 5:25:18 Tolerance : 0.0001\r\n",
-      "T00 ERR ... 2023-8-25 5:25:18 DPR Correction\r\n",
-      "T00 ERR ... 2023-8-25 5:25:18 Matrix size : 120x120\r\n",
-      "T00 ERR ... 2023-8-25 5:25:18 iter\tSearch Space\tNorm\r\n",
-      "T00 ERR ... 2023-8-25 5:25:18    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:25:18    1           35 \t 1.29e-02 \t  0.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:25:18    2           50 \t 9.32e-04 \t 40.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:25:18    3           61 \t 3.38e-05 \t 100.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:25:18 Davidson converged after 3 iterations.\r\n",
-      "T00 ERR ... 2023-8-25 5:25:18-----------------------------------\r\n",
-      "T00 ERR ... 2023-8-25 5:25:18- Davidson ran for 0.013010105secs.\r\n",
-      "T00 ERR ... 2023-8-25 5:25:18-----------------------------------\r\n",
-      "T00 ERR ... 2023-8-25 5:25:18 Solved BSE for singlets \r\n",
+      "T00 ERR ... 2023-9-1 5:23:6 Setup Full singlet hamiltonian \r\n",
+      "T00 ERR ... 2023-9-1 5:23:6 Davidson Solver using 2 threads.\r\n",
+      "T00 ERR ... 2023-9-1 5:23:6 Tolerance : 0.0001\r\n",
+      "T00 ERR ... 2023-9-1 5:23:6 DPR Correction\r\n",
+      "T00 ERR ... 2023-9-1 5:23:6 Matrix size : 120x120\r\n",
+      "T00 ERR ... 2023-9-1 5:23:6 iter\tSearch Space\tNorm\r\n",
+      "T00 ERR ... 2023-9-1 5:23:6    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:23:6    1           35 \t 1.29e-02 \t  0.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:23:6    2           50 \t 9.32e-04 \t 40.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:23:6    3           61 \t 3.38e-05 \t 100.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:23:6 Davidson converged after 3 iterations.\r\n",
+      "T00 ERR ... 2023-9-1 5:23:6-----------------------------------\r\n",
+      "T00 ERR ... 2023-9-1 5:23:6- Davidson ran for 0.012673218secs.\r\n",
+      "T00 ERR ... 2023-9-1 5:23:6-----------------------------------\r\n",
+      "T00 ERR ... 2023-9-1 5:23:6 Solved BSE for singlets \r\n",
       "T00 ERR ...   ====== singlet energies (eV) ====== \r\n",
-      "T00 ERR ...   S =    1 Omega = +13.838497169352 eV  lamdba = +89.61 nm <FT> = +21.2209 <K_x> = +0.9775 <K_d> = -8.3599\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.5303 dy = -0.4086 dz = +0.3397 |d|^2 = +0.5637 f = +0.1911\r\n",
+      "T00 ERR ...   S =    1 Omega = +13.838497169351 eV  lamdba = +89.61 nm <FT> = +21.2209 <K_x> = +0.9775 <K_d> = -8.3599\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.5303 dy = +0.4086 dz = -0.3397 |d|^2 = +0.5637 f = +0.1911\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+0    : 98.7%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    2 Omega = +13.899862166586 eV  lamdba = +89.21 nm <FT> = +21.2939 <K_x> = +1.0286 <K_d> = -8.4226\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1892 dy = -0.6258 dz = -0.4730 |d|^2 = +0.6511 f = +0.2217\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1892 dy = +0.6258 dz = +0.4730 |d|^2 = +0.6511 f = +0.2217\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+0    : 97.0%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    3 Omega = +13.966254216114 eV  lamdba = +88.79 nm <FT> = +21.3574 <K_x> = +1.1861 <K_d> = -8.5772\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.6224 dy = -0.3193 dz = +0.6421 |d|^2 = +0.9016 f = +0.3085\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.6224 dy = +0.3193 dz = -0.6421 |d|^2 = +0.9016 f = +0.3085\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+0    : 97.5%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    4 Omega = +14.551112061046 eV  lamdba = +85.22 nm <FT> = +22.7161 <K_x> = +0.3388 <K_d> = -8.5038\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1704 dy = +0.0704 dz = -0.0444 |d|^2 = +0.0360 f = +0.0128\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1704 dy = -0.0704 dz = +0.0444 |d|^2 = +0.0360 f = +0.0128\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+1    : 77.0%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    5 Omega = +14.601148654678 eV  lamdba = +84.92 nm <FT> = +22.7821 <K_x> = +0.3234 <K_d> = -8.5043\r\n",
@@ -18079,10 +18079,10 @@
       "T00 ERR ...            HOMO-0   -> LUMO+2    : 55.6%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    7 Omega = +14.990800317417 eV  lamdba = +82.72 nm <FT> = +22.8544 <K_x> = +0.7066 <K_d> = -8.5701\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0540 dy = -0.0879 dz = -0.0593 |d|^2 = +0.0142 f = +0.0052\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0540 dy = +0.0879 dz = +0.0593 |d|^2 = +0.0142 f = +0.0052\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    8 Omega = +15.014814843202 eV  lamdba = +82.59 nm <FT> = +22.9069 <K_x> = +0.6670 <K_d> = -8.5590\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0177 dy = -0.0439 dz = +0.0303 |d|^2 = +0.0032 f = +0.0012\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0177 dy = +0.0439 dz = -0.0303 |d|^2 = +0.0032 f = +0.0012\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+3    : 70.5%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    9 Omega = +15.998971128831 eV  lamdba = +77.50 nm <FT> = +23.1683 <K_x> = +2.1885 <K_d> = -9.3577\r\n",
@@ -18092,24 +18092,24 @@
       "T00 ERR ...   S =   10 Omega = +16.031818856019 eV  lamdba = +77.35 nm <FT> = +23.2251 <K_x> = +2.2798 <K_d> = -9.4731\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.4416 dy = +1.0821 dz = +0.8250 |d|^2 = +2.0467 f = +0.8039\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:25:18 BSE calculation took 0.028288546 seconds.\r\n",
-      "T00 ERR ... 2023-8-25 5:25:18 GWBSE calculation finished \r\n",
+      "T00 ERR ... 2023-9-1 5:23:6 BSE calculation took 0.02782834 seconds.\r\n",
+      "T00 ERR ... 2023-9-1 5:23:6 GWBSE calculation finished \r\n",
       "T00 ERR ... Next State is: s1\r\n",
-      "T00 ERR ... 2023-8-25 5:25:18 Evaluating polarregion 1\r\n",
-      "T00 ERR ... 2023-8-25 5:25:18 Evaluating interaction between polarregion 1 and qmregion 0\r\n",
+      "T00 ERR ... 2023-9-1 5:23:6 Evaluating polarregion 1\r\n",
+      "T00 ERR ... 2023-9-1 5:23:6 Evaluating interaction between polarregion 1 and qmregion 0\r\n",
       "T00 ERR ... Next State is: s1\r\n",
-      "T00 ERR ... 2023-8-25 5:25:19 Evaluating interaction between polarregion 1 and staticregion 2\r\n",
-      "T00 ERR ... 2023-8-25 5:25:19 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n",
-      "T00 ERR ... 2023-8-25 5:25:19 CG: #iterations: 0, estimated error: 1.32052616832e-05\r\n",
+      "T00 ERR ... 2023-9-1 5:23:6 Evaluating interaction between polarregion 1 and staticregion 2\r\n",
+      "T00 ERR ... 2023-9-1 5:23:6 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n",
+      "T00 ERR ... 2023-9-1 5:23:6 CG: #iterations: 0, estimated error: 1.32052616259e-05\r\n",
       "T00 ERR ...   Total static energy [hrt]= 0.0009102654542\r\n",
       "T00 ERR ...   Total polar energy [hrt]= 0.0008151697285\r\n",
       "T00 ERR ...  Total energy [hrt]= 0.001725435183\r\n",
-      "T00 ERR ... 2023-8-25 5:25:19 Evaluating staticregion 2\r\n",
-      "T00 ERR ... 2023-8-25 5:25:19 Writing checkpoint to checkpoint_iter_13.hdf5\r\n",
-      "T00 ERR ...  Region:qmregion 0 is converged deltaE=8.250861612e-07 RMS Dmat=6.674983912e-06 MaxDmat=3.834895706e-05\r\n",
-      "T00 ERR ... 2023-8-25 5:25:19 Region:polarregion 1 is converged deltaE=8.901880316e-08\r\n",
-      "T00 ERR ... 2023-8-25 5:25:19 --Total Energy all regions -39.72067327\r\n",
-      "T00 ERR ... 2023-8-25 5:25:19 Job converged after 13 iterations.\r\n",
+      "T00 ERR ... 2023-9-1 5:23:6 Evaluating staticregion 2\r\n",
+      "T00 ERR ... 2023-9-1 5:23:6 Writing checkpoint to checkpoint_iter_13.hdf5\r\n",
+      "T00 ERR ...  Region:qmregion 0 is converged deltaE=8.250862109e-07 RMS Dmat=6.674983913e-06 MaxDmat=3.834895702e-05\r\n",
+      "T00 ERR ... 2023-9-1 5:23:7 Region:polarregion 1 is converged deltaE=8.901880378e-08\r\n",
+      "T00 ERR ... 2023-9-1 5:23:7 --Total Energy all regions -39.72067327\r\n",
+      "T00 ERR ... 2023-9-1 5:23:7 Job converged after 13 iterations.\r\n",
       "T00 ERR ... Next State is: s1\r\n",
       "T00 ERR ... Reporting job results\r\n",
       "\r\n",
@@ -18141,10 +18141,10 @@
    "execution_count": 28,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2023-08-25T05:25:19.829991Z",
-     "iopub.status.busy": "2023-08-25T05:25:19.829618Z",
-     "iopub.status.idle": "2023-08-25T05:25:19.833706Z",
-     "shell.execute_reply": "2023-08-25T05:25:19.833153Z"
+     "iopub.execute_input": "2023-09-01T05:23:07.651323Z",
+     "iopub.status.busy": "2023-09-01T05:23:07.650975Z",
+     "iopub.status.idle": "2023-09-01T05:23:07.655224Z",
+     "shell.execute_reply": "2023-09-01T05:23:07.654670Z"
     }
    },
    "outputs": [],
diff --git a/.doctrees/nbsphinx/xtp-tutorials/QMMM_LAMMPS.ipynb b/.doctrees/nbsphinx/xtp-tutorials/QMMM_LAMMPS.ipynb
index a1fcbc7a6..a9576b53d 100644
--- a/.doctrees/nbsphinx/xtp-tutorials/QMMM_LAMMPS.ipynb
+++ b/.doctrees/nbsphinx/xtp-tutorials/QMMM_LAMMPS.ipynb
@@ -43,10 +43,10 @@
    "execution_count": 1,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2023-08-25T05:25:22.336332Z",
-     "iopub.status.busy": "2023-08-25T05:25:22.335998Z",
-     "iopub.status.idle": "2023-08-25T05:25:22.470686Z",
-     "shell.execute_reply": "2023-08-25T05:25:22.469699Z"
+     "iopub.execute_input": "2023-09-01T05:23:10.003600Z",
+     "iopub.status.busy": "2023-09-01T05:23:10.003246Z",
+     "iopub.status.idle": "2023-09-01T05:23:10.136040Z",
+     "shell.execute_reply": "2023-09-01T05:23:10.135327Z"
     }
    },
    "outputs": [
@@ -60,7 +60,7 @@
       "\r\n",
       "please submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_tools, version 2023-rc.2-dev gitid: 4645704 (compiled Aug 25 2023, 05:20:12)\r\n",
+      "xtp_tools, version 2023-rc.2-dev gitid: 4645704 (compiled Sep  1 2023, 05:18:03)\r\n",
       "\r\n",
       "Runs excitation/charge transport tools\r\n",
       "\r\n",
@@ -116,10 +116,10 @@
    "execution_count": 2,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2023-08-25T05:25:22.475775Z",
-     "iopub.status.busy": "2023-08-25T05:25:22.475151Z",
-     "iopub.status.idle": "2023-08-25T05:25:22.588819Z",
-     "shell.execute_reply": "2023-08-25T05:25:22.587777Z"
+     "iopub.execute_input": "2023-09-01T05:23:10.140462Z",
+     "iopub.status.busy": "2023-09-01T05:23:10.140000Z",
+     "iopub.status.idle": "2023-09-01T05:23:10.252297Z",
+     "shell.execute_reply": "2023-09-01T05:23:10.251477Z"
     }
    },
    "outputs": [],
@@ -140,10 +140,10 @@
    "execution_count": 3,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2023-08-25T05:25:22.593196Z",
-     "iopub.status.busy": "2023-08-25T05:25:22.592753Z",
-     "iopub.status.idle": "2023-08-25T05:25:26.046127Z",
-     "shell.execute_reply": "2023-08-25T05:25:26.045071Z"
+     "iopub.execute_input": "2023-09-01T05:23:10.256446Z",
+     "iopub.status.busy": "2023-09-01T05:23:10.255898Z",
+     "iopub.status.idle": "2023-09-01T05:23:13.461836Z",
+     "shell.execute_reply": "2023-09-01T05:23:13.461037Z"
     }
    },
    "outputs": [],
@@ -172,10 +172,10 @@
    "execution_count": 4,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2023-08-25T05:25:26.051835Z",
-     "iopub.status.busy": "2023-08-25T05:25:26.051402Z",
-     "iopub.status.idle": "2023-08-25T05:25:27.515939Z",
-     "shell.execute_reply": "2023-08-25T05:25:27.515115Z"
+     "iopub.execute_input": "2023-09-01T05:23:13.466067Z",
+     "iopub.status.busy": "2023-09-01T05:23:13.465514Z",
+     "iopub.status.idle": "2023-09-01T05:23:14.877879Z",
+     "shell.execute_reply": "2023-09-01T05:23:14.877149Z"
     }
    },
    "outputs": [
@@ -189,7 +189,7 @@
       "\r\n",
       "please submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_run, version 2023-rc.2-dev gitid: 4645704 (compiled Aug 25 2023, 05:20:12)\r\n",
+      "xtp_run, version 2023-rc.2-dev gitid: 4645704 (compiled Sep  1 2023, 05:18:03)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... mapchecker\r\n",
@@ -232,10 +232,10 @@
    "execution_count": 5,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2023-08-25T05:25:27.520612Z",
-     "iopub.status.busy": "2023-08-25T05:25:27.519988Z",
-     "iopub.status.idle": "2023-08-25T05:25:27.651324Z",
-     "shell.execute_reply": "2023-08-25T05:25:27.650524Z"
+     "iopub.execute_input": "2023-09-01T05:23:14.882220Z",
+     "iopub.status.busy": "2023-09-01T05:23:14.881840Z",
+     "iopub.status.idle": "2023-09-01T05:23:15.010749Z",
+     "shell.execute_reply": "2023-09-01T05:23:15.010048Z"
     }
    },
    "outputs": [
@@ -264,10 +264,10 @@
    "execution_count": 6,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2023-08-25T05:25:27.655576Z",
-     "iopub.status.busy": "2023-08-25T05:25:27.655164Z",
-     "iopub.status.idle": "2023-08-25T05:25:30.212813Z",
-     "shell.execute_reply": "2023-08-25T05:25:30.212022Z"
+     "iopub.execute_input": "2023-09-01T05:23:15.014296Z",
+     "iopub.status.busy": "2023-09-01T05:23:15.013942Z",
+     "iopub.status.idle": "2023-09-01T05:23:17.563986Z",
+     "shell.execute_reply": "2023-09-01T05:23:17.563312Z"
     }
    },
    "outputs": [
@@ -281,7 +281,7 @@
       "\r\n",
       "please submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_run, version 2023-rc.2-dev gitid: 4645704 (compiled Aug 25 2023, 05:20:12)\r\n",
+      "xtp_run, version 2023-rc.2-dev gitid: 4645704 (compiled Sep  1 2023, 05:18:03)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... neighborlist\r\n",
@@ -320,10 +320,10 @@
    "execution_count": 7,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2023-08-25T05:25:30.217332Z",
-     "iopub.status.busy": "2023-08-25T05:25:30.216857Z",
-     "iopub.status.idle": "2023-08-25T05:25:32.343294Z",
-     "shell.execute_reply": "2023-08-25T05:25:32.342485Z"
+     "iopub.execute_input": "2023-09-01T05:23:17.568008Z",
+     "iopub.status.busy": "2023-09-01T05:23:17.567571Z",
+     "iopub.status.idle": "2023-09-01T05:23:21.997537Z",
+     "shell.execute_reply": "2023-09-01T05:23:21.996854Z"
     }
    },
    "outputs": [
@@ -337,7 +337,7 @@
       "\r\n",
       "please submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_run, version 2023-rc.2-dev gitid: 4645704 (compiled Aug 25 2023, 05:20:12)\r\n",
+      "xtp_run, version 2023-rc.2-dev gitid: 4645704 (compiled Sep  1 2023, 05:18:03)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... einternal\r\n",
@@ -372,10 +372,10 @@
    "execution_count": 8,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2023-08-25T05:25:32.347930Z",
-     "iopub.status.busy": "2023-08-25T05:25:32.347562Z",
-     "iopub.status.idle": "2023-08-25T05:25:33.477441Z",
-     "shell.execute_reply": "2023-08-25T05:25:33.476636Z"
+     "iopub.execute_input": "2023-09-01T05:23:22.001771Z",
+     "iopub.status.busy": "2023-09-01T05:23:22.001267Z",
+     "iopub.status.idle": "2023-09-01T05:23:23.123142Z",
+     "shell.execute_reply": "2023-09-01T05:23:23.122440Z"
     }
    },
    "outputs": [
@@ -389,7 +389,7 @@
       "\r\n",
       "please submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_parallel, version 2023-rc.2-dev gitid: 4645704 (compiled Aug 25 2023, 05:20:12)\r\n",
+      "xtp_parallel, version 2023-rc.2-dev gitid: 4645704 (compiled Sep  1 2023, 05:18:03)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... qmmm\r\n",
@@ -449,10 +449,10 @@
    "execution_count": 9,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2023-08-25T05:25:33.482192Z",
-     "iopub.status.busy": "2023-08-25T05:25:33.481597Z",
-     "iopub.status.idle": "2023-08-25T05:25:34.060412Z",
-     "shell.execute_reply": "2023-08-25T05:25:34.059377Z"
+     "iopub.execute_input": "2023-09-01T05:23:23.128589Z",
+     "iopub.status.busy": "2023-09-01T05:23:23.127035Z",
+     "iopub.status.idle": "2023-09-01T05:23:23.697726Z",
+     "shell.execute_reply": "2023-09-01T05:23:23.696946Z"
     }
    },
    "outputs": [],
@@ -476,10 +476,10 @@
    "execution_count": 10,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2023-08-25T05:25:34.064857Z",
-     "iopub.status.busy": "2023-08-25T05:25:34.064316Z",
-     "iopub.status.idle": "2023-08-25T05:25:38.633375Z",
-     "shell.execute_reply": "2023-08-25T05:25:38.632579Z"
+     "iopub.execute_input": "2023-09-01T05:23:23.702235Z",
+     "iopub.status.busy": "2023-09-01T05:23:23.701806Z",
+     "iopub.status.idle": "2023-09-01T05:23:30.540820Z",
+     "shell.execute_reply": "2023-09-01T05:23:30.540101Z"
     }
    },
    "outputs": [
@@ -493,7 +493,7 @@
       "\r\n",
       "please submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_parallel, version 2023-rc.2-dev gitid: 4645704 (compiled Aug 25 2023, 05:20:12)\r\n",
+      "xtp_parallel, version 2023-rc.2-dev gitid: 4645704 (compiled Sep  1 2023, 05:18:03)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... qmmm\r\n",
@@ -516,18 +516,18 @@
       "T00 ERR ...  Regions created\r\n",
       "T00 ERR ... Id: 0 type: polarregion size: 2 charge[e]= -2.77556e-16\r\n",
       "T00 ERR ... Id: 1 type: staticregion size: 81 charge[e]= -1.78191e-14\r\n",
-      "T00 ERR ... 2023-8-25 5:25:35 Writing jobtopology to MMMM/frame_10000/job_0_thiophene_0:n/regions.pdb\r\n",
-      "T00 ERR ... 2023-8-25 5:25:35 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n",
-      "T00 ERR ... 2023-8-25 5:25:35 --Inter Region SCF Iteration 1 of 1\r\n",
-      "T00 ERR ... 2023-8-25 5:25:35 Evaluating polarregion 0\r\n",
-      "T00 ERR ... 2023-8-25 5:25:35 Evaluating interaction between polarregion 0 and staticregion 1\r\n",
-      "T00 ERR ... 2023-8-25 5:25:35 Starting Solving for classical polarization with 54 degrees of freedom.\r\n",
-      "T00 ERR ... 2023-8-25 5:25:35 CG: #iterations: 6, estimated error: 1.81713e-05\r\n",
+      "T00 ERR ... 2023-9-1 5:23:25 Writing jobtopology to MMMM/frame_10000/job_0_thiophene_0:n/regions.pdb\r\n",
+      "T00 ERR ... 2023-9-1 5:23:25 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n",
+      "T00 ERR ... 2023-9-1 5:23:25 --Inter Region SCF Iteration 1 of 1\r\n",
+      "T00 ERR ... 2023-9-1 5:23:25 Evaluating polarregion 0\r\n",
+      "T00 ERR ... 2023-9-1 5:23:25 Evaluating interaction between polarregion 0 and staticregion 1\r\n",
+      "T00 ERR ... 2023-9-1 5:23:25 Starting Solving for classical polarization with 54 degrees of freedom.\r\n",
+      "T00 ERR ... 2023-9-1 5:23:25 CG: #iterations: 6, estimated error: 1.81713e-05\r\n",
       "T00 ERR ...   Total static energy [hrt]= -0.004971088488\r\n",
       "T00 ERR ...   Total polar energy [hrt]= -0.0007676658977\r\n",
       "T00 ERR ...  Total energy [hrt]= -0.005738754386\r\n",
-      "T00 ERR ... 2023-8-25 5:25:35 Evaluating staticregion 1\r\n",
-      "T00 ERR ... 2023-8-25 5:25:35 Writing checkpoint to checkpoint_iter_1.hdf5\r\n",
+      "T00 ERR ... 2023-9-1 5:23:25 Evaluating staticregion 1\r\n",
+      "T00 ERR ... 2023-9-1 5:23:25 Writing checkpoint to checkpoint_iter_1.hdf5\r\n",
       "T00 ERR ... Reporting job results\r\n",
       "\r\n",
       "T00 ERR ... Requesting next job\r\n",
@@ -535,18 +535,18 @@
       "T00 ERR ...  Regions created\r\n",
       "T00 ERR ... Id: 0 type: polarregion size: 2 charge[e]= -1\r\n",
       "T00 ERR ... Id: 1 type: staticregion size: 81 charge[e]= -1.781907955e-14\r\n",
-      "T00 ERR ... 2023-8-25 5:25:35 Writing jobtopology to MMMM/frame_10000/job_1_thiophene_0:e/regions.pdb\r\n",
-      "T00 ERR ... 2023-8-25 5:25:35 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n",
-      "T00 ERR ... 2023-8-25 5:25:35 --Inter Region SCF Iteration 1 of 1\r\n",
-      "T00 ERR ... 2023-8-25 5:25:35 Evaluating polarregion 0\r\n",
-      "T00 ERR ... 2023-8-25 5:25:35 Evaluating interaction between polarregion 0 and staticregion 1\r\n",
-      "T00 ERR ... 2023-8-25 5:25:35 Starting Solving for classical polarization with 54 degrees of freedom.\r\n",
-      "T00 ERR ... 2023-8-25 5:25:35 CG: #iterations: 7, estimated error: 2.932571714e-05\r\n",
+      "T00 ERR ... 2023-9-1 5:23:25 Writing jobtopology to MMMM/frame_10000/job_1_thiophene_0:e/regions.pdb\r\n",
+      "T00 ERR ... 2023-9-1 5:23:25 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n",
+      "T00 ERR ... 2023-9-1 5:23:25 --Inter Region SCF Iteration 1 of 1\r\n",
+      "T00 ERR ... 2023-9-1 5:23:25 Evaluating polarregion 0\r\n",
+      "T00 ERR ... 2023-9-1 5:23:25 Evaluating interaction between polarregion 0 and staticregion 1\r\n",
+      "T00 ERR ... 2023-9-1 5:23:25 Starting Solving for classical polarization with 54 degrees of freedom.\r\n",
+      "T00 ERR ... 2023-9-1 5:23:25 CG: #iterations: 7, estimated error: 2.932571714e-05\r\n",
       "T00 ERR ...   Total static energy [hrt]= -0.003915405303\r\n",
       "T00 ERR ...   Total polar energy [hrt]= -0.006268779815\r\n",
       "T00 ERR ...  Total energy [hrt]= -0.01018418512\r\n",
-      "T00 ERR ... 2023-8-25 5:25:35 Evaluating staticregion 1\r\n",
-      "T00 ERR ... 2023-8-25 5:25:35 Writing checkpoint to checkpoint_iter_1.hdf5\r\n",
+      "T00 ERR ... 2023-9-1 5:23:25 Evaluating staticregion 1\r\n",
+      "T00 ERR ... 2023-9-1 5:23:25 Writing checkpoint to checkpoint_iter_1.hdf5\r\n",
       "T00 ERR ... Reporting job results\r\n",
       "\r\n",
       "T00 ERR ... Requesting next job\r\n",
@@ -554,18 +554,18 @@
       "T00 ERR ...  Regions created\r\n",
       "T00 ERR ... Id: 0 type: polarregion size: 2 charge[e]= 1\r\n",
       "T00 ERR ... Id: 1 type: staticregion size: 81 charge[e]= -1.781907955e-14\r\n",
-      "T00 ERR ... 2023-8-25 5:25:35 Writing jobtopology to MMMM/frame_10000/job_2_thiophene_0:h/regions.pdb\r\n",
-      "T00 ERR ... 2023-8-25 5:25:35 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n",
-      "T00 ERR ... 2023-8-25 5:25:35 --Inter Region SCF Iteration 1 of 1\r\n",
-      "T00 ERR ... 2023-8-25 5:25:35 Evaluating polarregion 0\r\n",
-      "T00 ERR ... 2023-8-25 5:25:35 Evaluating interaction between polarregion 0 and staticregion 1\r\n",
-      "T00 ERR ... 2023-8-25 5:25:35 Starting Solving for classical polarization with 54 degrees of freedom.\r\n",
-      "T00 ERR ... 2023-8-25 5:25:35 CG: #iterations: 7, estimated error: 2.093123816e-05\r\n",
+      "T00 ERR ... 2023-9-1 5:23:25 Writing jobtopology to MMMM/frame_10000/job_2_thiophene_0:h/regions.pdb\r\n",
+      "T00 ERR ... 2023-9-1 5:23:25 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n",
+      "T00 ERR ... 2023-9-1 5:23:25 --Inter Region SCF Iteration 1 of 1\r\n",
+      "T00 ERR ... 2023-9-1 5:23:25 Evaluating polarregion 0\r\n",
+      "T00 ERR ... 2023-9-1 5:23:25 Evaluating interaction between polarregion 0 and staticregion 1\r\n",
+      "T00 ERR ... 2023-9-1 5:23:25 Starting Solving for classical polarization with 54 degrees of freedom.\r\n",
+      "T00 ERR ... 2023-9-1 5:23:25 CG: #iterations: 7, estimated error: 2.093123816e-05\r\n",
       "T00 ERR ...   Total static energy [hrt]= -0.005431444746\r\n",
       "T00 ERR ...   Total polar energy [hrt]= -0.004771992159\r\n",
       "T00 ERR ...  Total energy [hrt]= -0.01020343691\r\n",
-      "T00 ERR ... 2023-8-25 5:25:35 Evaluating staticregion 1\r\n",
-      "T00 ERR ... 2023-8-25 5:25:35 Writing checkpoint to checkpoint_iter_1.hdf5\r\n",
+      "T00 ERR ... 2023-9-1 5:23:25 Evaluating staticregion 1\r\n",
+      "T00 ERR ... 2023-9-1 5:23:25 Writing checkpoint to checkpoint_iter_1.hdf5\r\n",
       "T00 ERR ... Reporting job results\r\n",
       "\r\n",
       "T00 ERR ... Requesting next job\r\n",
@@ -573,18 +573,18 @@
       "T00 ERR ...  Regions created\r\n",
       "T00 ERR ... Id: 0 type: polarregion size: 2 charge[e]= -2.775557562e-16\r\n",
       "T00 ERR ... Id: 1 type: staticregion size: 77 charge[e]= -1.693090113e-14\r\n",
-      "T00 ERR ... 2023-8-25 5:25:35 Writing jobtopology to MMMM/frame_10000/job_3_thiophene_1:n/regions.pdb\r\n",
-      "T00 ERR ... 2023-8-25 5:25:35 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n",
-      "T00 ERR ... 2023-8-25 5:25:35 --Inter Region SCF Iteration 1 of 1\r\n",
-      "T00 ERR ... 2023-8-25 5:25:35 Evaluating polarregion 0\r\n",
-      "T00 ERR ... 2023-8-25 5:25:35 Evaluating interaction between polarregion 0 and staticregion 1\r\n",
-      "T00 ERR ... 2023-8-25 5:25:35 Starting Solving for classical polarization with 54 degrees of freedom.\r\n",
-      "T00 ERR ... 2023-8-25 5:25:35 CG: #iterations: 5, estimated error: 3.321625188e-05\r\n",
+      "T00 ERR ... 2023-9-1 5:23:25 Writing jobtopology to MMMM/frame_10000/job_3_thiophene_1:n/regions.pdb\r\n",
+      "T00 ERR ... 2023-9-1 5:23:25 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n",
+      "T00 ERR ... 2023-9-1 5:23:25 --Inter Region SCF Iteration 1 of 1\r\n",
+      "T00 ERR ... 2023-9-1 5:23:25 Evaluating polarregion 0\r\n",
+      "T00 ERR ... 2023-9-1 5:23:25 Evaluating interaction between polarregion 0 and staticregion 1\r\n",
+      "T00 ERR ... 2023-9-1 5:23:25 Starting Solving for classical polarization with 54 degrees of freedom.\r\n",
+      "T00 ERR ... 2023-9-1 5:23:25 CG: #iterations: 5, estimated error: 3.321625188e-05\r\n",
       "T00 ERR ...   Total static energy [hrt]= -0.003424359186\r\n",
       "T00 ERR ...   Total polar energy [hrt]= -0.0005740411819\r\n",
       "T00 ERR ...  Total energy [hrt]= -0.003998400368\r\n",
-      "T00 ERR ... 2023-8-25 5:25:35 Evaluating staticregion 1\r\n",
-      "T00 ERR ... 2023-8-25 5:25:35 Writing checkpoint to checkpoint_iter_1.hdf5\r\n",
+      "T00 ERR ... 2023-9-1 5:23:25 Evaluating staticregion 1\r\n",
+      "T00 ERR ... 2023-9-1 5:23:25 Writing checkpoint to checkpoint_iter_1.hdf5\r\n",
       "T00 ERR ... Reporting job results\r\n",
       "\r\n",
       "T00 ERR ... Requesting next job\r\n",
@@ -599,7 +599,7 @@
       "\r\n",
       "please submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_parallel, version 2023-rc.2-dev gitid: 4645704 (compiled Aug 25 2023, 05:20:12)\r\n",
+      "xtp_parallel, version 2023-rc.2-dev gitid: 4645704 (compiled Sep  1 2023, 05:18:03)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... qmmm\r\n",
@@ -641,10 +641,10 @@
    "execution_count": 11,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2023-08-25T05:25:38.638164Z",
-     "iopub.status.busy": "2023-08-25T05:25:38.637557Z",
-     "iopub.status.idle": "2023-08-25T05:25:40.296231Z",
-     "shell.execute_reply": "2023-08-25T05:25:40.295450Z"
+     "iopub.execute_input": "2023-09-01T05:23:30.544704Z",
+     "iopub.status.busy": "2023-09-01T05:23:30.544271Z",
+     "iopub.status.idle": "2023-09-01T05:23:32.210181Z",
+     "shell.execute_reply": "2023-09-01T05:23:32.209490Z"
     }
    },
    "outputs": [
@@ -658,7 +658,7 @@
       "\r\n",
       "please submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_run, version 2023-rc.2-dev gitid: 4645704 (compiled Aug 25 2023, 05:20:12)\r\n",
+      "xtp_run, version 2023-rc.2-dev gitid: 4645704 (compiled Sep  1 2023, 05:18:03)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... eanalyze\r\n",
@@ -696,10 +696,10 @@
    "execution_count": 12,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2023-08-25T05:25:40.301066Z",
-     "iopub.status.busy": "2023-08-25T05:25:40.300472Z",
-     "iopub.status.idle": "2023-08-25T05:25:40.414993Z",
-     "shell.execute_reply": "2023-08-25T05:25:40.414200Z"
+     "iopub.execute_input": "2023-09-01T05:23:32.213765Z",
+     "iopub.status.busy": "2023-09-01T05:23:32.213558Z",
+     "iopub.status.idle": "2023-09-01T05:23:32.324807Z",
+     "shell.execute_reply": "2023-09-01T05:23:32.324104Z"
     }
    },
    "outputs": [
@@ -733,10 +733,10 @@
    "execution_count": 13,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2023-08-25T05:25:40.419393Z",
-     "iopub.status.busy": "2023-08-25T05:25:40.418842Z",
-     "iopub.status.idle": "2023-08-25T05:25:40.534466Z",
-     "shell.execute_reply": "2023-08-25T05:25:40.533655Z"
+     "iopub.execute_input": "2023-09-01T05:23:32.328985Z",
+     "iopub.status.busy": "2023-09-01T05:23:32.328451Z",
+     "iopub.status.idle": "2023-09-01T05:23:32.440537Z",
+     "shell.execute_reply": "2023-09-01T05:23:32.439842Z"
     }
    },
    "outputs": [
@@ -786,10 +786,10 @@
    "execution_count": 14,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2023-08-25T05:25:40.539374Z",
-     "iopub.status.busy": "2023-08-25T05:25:40.538980Z",
-     "iopub.status.idle": "2023-08-25T05:25:41.889768Z",
-     "shell.execute_reply": "2023-08-25T05:25:41.888744Z"
+     "iopub.execute_input": "2023-09-01T05:23:32.444809Z",
+     "iopub.status.busy": "2023-09-01T05:23:32.444442Z",
+     "iopub.status.idle": "2023-09-01T05:23:33.768492Z",
+     "shell.execute_reply": "2023-09-01T05:23:33.767717Z"
     }
    },
    "outputs": [
@@ -803,7 +803,7 @@
       "\r\n",
       "please submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_parallel, version 2023-rc.2-dev gitid: 4645704 (compiled Aug 25 2023, 05:20:12)\r\n",
+      "xtp_parallel, version 2023-rc.2-dev gitid: 4645704 (compiled Sep  1 2023, 05:18:03)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... eqm\r\n",
@@ -848,10 +848,10 @@
    "execution_count": 15,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2023-08-25T05:25:41.894116Z",
-     "iopub.status.busy": "2023-08-25T05:25:41.893637Z",
-     "iopub.status.idle": "2023-08-25T05:26:22.484888Z",
-     "shell.execute_reply": "2023-08-25T05:26:22.484095Z"
+     "iopub.execute_input": "2023-09-01T05:23:33.772437Z",
+     "iopub.status.busy": "2023-09-01T05:23:33.771978Z",
+     "iopub.status.idle": "2023-09-01T05:24:14.962048Z",
+     "shell.execute_reply": "2023-09-01T05:24:14.961319Z"
     }
    },
    "outputs": [
@@ -865,7 +865,7 @@
       "\r\n",
       "please submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_parallel, version 2023-rc.2-dev gitid: 4645704 (compiled Aug 25 2023, 05:20:12)\r\n",
+      "xtp_parallel, version 2023-rc.2-dev gitid: 4645704 (compiled Sep  1 2023, 05:18:03)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... eqm\r\n",
@@ -885,7 +885,7 @@
       "T00 ERR ... Requesting next job\r\n",
       "T00 ERR ... Assign jobs from stack\r\n",
       "T00 ERR ... Next job: ID = 0=> [ 0%] \r\n",
-      "T00 ERR ... 2023-8-25 5:25:42 Evaluating site 0\r\n",
+      "T00 ERR ... 2023-9-1 5:23:34 Evaluating site 0\r\n",
       "T00 ERR ... Running DFTadding at \r\n",
       " position\r\n",
       "adding at \r\n",
@@ -896,9 +896,9 @@
       "T00 ERR ... Running GWBSE\r\n",
       "T00 ERR ... Running ESPFIT\r\n",
       "T00 ERR ... ===== Running on 4 threads ===== \r\n",
-      "T00 ERR ... 2023-8-25 5:25:59 Calculated Densities at Numerical Grid, Number of electrons is 6.77704e-08\r\n",
-      "T00 ERR ... 2023-8-25 5:25:59 Calculating ESP at CHELPG grid points\r\n",
-      "T00 ERR ... 2023-8-25 5:26:2 Netcharge constrained to 0\r\n",
+      "T00 ERR ... 2023-9-1 5:23:51 Calculated Densities at Numerical Grid, Number of electrons is 6.77704e-08\r\n",
+      "T00 ERR ... 2023-9-1 5:23:51 Calculating ESP at CHELPG grid points\r\n",
+      "T00 ERR ... 2023-9-1 5:23:54 Netcharge constrained to 0\r\n",
       "T00 ERR ...  Sum of fitted charges: -9.92262e-16\r\n",
       "T00 ERR ...  RMSE of fit:  0.00257031\r\n",
       "T00 ERR ...  RRMSE of fit: 0.23994\r\n",
@@ -907,13 +907,13 @@
       "T00 ERR ... El Dipole from exact qm density [e*bohr]:\r\n",
       "\t\t dx = -0.7024 dy = +0.1605 dz = -0.2943 |d|^2 = +0.6057\r\n",
       "T00 ERR ... Written charges to MP_FILES/frame_10000/n2s1/thiophene_0_n2s1.mps\r\n",
-      "T00 ERR ... 2023-8-25 5:26:2 Finished evaluating site 0\r\n",
+      "T00 ERR ... 2023-9-1 5:23:54 Finished evaluating site 0\r\n",
       "T00 ERR ... Saving data to molecule_0.orb\r\n",
       "T00 ERR ... Reporting job results\r\n",
       "\r\n",
       "T00 ERR ... Requesting next job\r\n",
       "T00 ERR ... Next job: ID = 1\r\n",
-      "T00 ERR ... 2023-8-25 5:26:2 Evaluating site 1\r\n",
+      "T00 ERR ... 2023-9-1 5:23:54 Evaluating site 1\r\n",
       "T00 ERR ... Running DFTadding at \r\n",
       " position\r\n",
       "adding at \r\n",
@@ -924,10 +924,10 @@
       "T00 ERR ... Running GWBSE\r\n",
       "T00 ERR ... Running ESPFIT\r\n",
       "T00 ERR ... ===== Running on 4 threads ===== \r\n",
-      "T00 ERR ... 2023-8-25 5:26:19 Calculated Densities at Numerical Grid, Number of electrons is -2.77407e-08\r\n",
-      "T00 ERR ... 2023-8-25 5:26:19 Calculating ESP at CHELPG grid points\r\n",
-      "T00 ERR ... 2023-8-25 5:26:22 Netcharge constrained to 0\r\n",
-      "T00 ERR ...  Sum of fitted charges: 7.00828e-16\r\n",
+      "T00 ERR ... 2023-9-1 5:24:11 Calculated Densities at Numerical Grid, Number of electrons is -2.77407e-08\r\n",
+      "T00 ERR ... 2023-9-1 5:24:11 Calculating ESP at CHELPG grid points\r\n",
+      "T00 ERR ... 2023-9-1 5:24:14 Netcharge constrained to 0\r\n",
+      "T00 ERR ...  Sum of fitted charges: 6.8695e-16\r\n",
       "T00 ERR ...  RMSE of fit:  0.00254811\r\n",
       "T00 ERR ...  RRMSE of fit: 0.238125\r\n",
       "T00 ERR ... El Dipole from fitted charges [e*bohr]:\r\n",
@@ -935,7 +935,7 @@
       "T00 ERR ... El Dipole from exact qm density [e*bohr]:\r\n",
       "\t\t dx = +0.1975 dy = +0.7157 dz = -0.2336 |d|^2 = +0.6057\r\n",
       "T00 ERR ... Written charges to MP_FILES/frame_10000/n2s1/thiophene_1_n2s1.mps\r\n",
-      "T00 ERR ... 2023-8-25 5:26:22 Finished evaluating site 1\r\n",
+      "T00 ERR ... 2023-9-1 5:24:14 Finished evaluating site 1\r\n",
       "T00 ERR ... Saving data to molecule_1.orb\r\n",
       "T00 ERR ... Reporting job results\r\n",
       "\r\n",
@@ -986,10 +986,10 @@
    "execution_count": 16,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2023-08-25T05:26:22.490479Z",
-     "iopub.status.busy": "2023-08-25T05:26:22.489878Z",
-     "iopub.status.idle": "2023-08-25T05:26:24.814400Z",
-     "shell.execute_reply": "2023-08-25T05:26:24.813579Z"
+     "iopub.execute_input": "2023-09-01T05:24:14.966654Z",
+     "iopub.status.busy": "2023-09-01T05:24:14.966078Z",
+     "iopub.status.idle": "2023-09-01T05:24:17.331213Z",
+     "shell.execute_reply": "2023-09-01T05:24:17.330500Z"
     }
    },
    "outputs": [
@@ -1003,7 +1003,7 @@
       "\r\n",
       "please submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_parallel, version 2023-rc.2-dev gitid: 4645704 (compiled Aug 25 2023, 05:20:12)\r\n",
+      "xtp_parallel, version 2023-rc.2-dev gitid: 4645704 (compiled Sep  1 2023, 05:18:03)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... iqm\r\n",
@@ -1039,10 +1039,10 @@
    "execution_count": 17,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2023-08-25T05:26:24.818503Z",
-     "iopub.status.busy": "2023-08-25T05:26:24.818140Z",
-     "iopub.status.idle": "2023-08-25T05:26:25.294169Z",
-     "shell.execute_reply": "2023-08-25T05:26:25.293116Z"
+     "iopub.execute_input": "2023-09-01T05:24:17.335819Z",
+     "iopub.status.busy": "2023-09-01T05:24:17.335607Z",
+     "iopub.status.idle": "2023-09-01T05:24:17.770215Z",
+     "shell.execute_reply": "2023-09-01T05:24:17.769415Z"
     }
    },
    "outputs": [],
@@ -1063,10 +1063,10 @@
    "execution_count": 18,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2023-08-25T05:26:25.299351Z",
-     "iopub.status.busy": "2023-08-25T05:26:25.298988Z",
-     "iopub.status.idle": "2023-08-25T05:27:16.704439Z",
-     "shell.execute_reply": "2023-08-25T05:27:16.703657Z"
+     "iopub.execute_input": "2023-09-01T05:24:17.775147Z",
+     "iopub.status.busy": "2023-09-01T05:24:17.773822Z",
+     "iopub.status.idle": "2023-09-01T05:25:09.534922Z",
+     "shell.execute_reply": "2023-09-01T05:25:09.534221Z"
     }
    },
    "outputs": [
@@ -1080,7 +1080,7 @@
       "\r\n",
       "please submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_parallel, version 2023-rc.2-dev gitid: 4645704 (compiled Aug 25 2023, 05:20:12)\r\n",
+      "xtp_parallel, version 2023-rc.2-dev gitid: 4645704 (compiled Sep  1 2023, 05:18:03)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... iqm\r\n",
@@ -1100,7 +1100,7 @@
       "T00 ERR ... Requesting next job\r\n",
       "T00 ERR ... Assign jobs from stack\r\n",
       "T00 ERR ... Next job: ID = 0=> [ 0%] \r\n",
-      "T00 ERR ... 2023-8-25 5:26:34 Evaluating pair 0 [0:1] out of 90067\r\n",
+      "T00 ERR ... 2023-9-1 5:24:26 Evaluating pair 0 [0:1] out of 90067\r\n",
       "T00 ERR ... Running DFTadding at \r\n",
       " position\r\n",
       "adding at \r\n",
@@ -1113,7 +1113,7 @@
       "T00 ERR ... Done with electronic couplings\r\n",
       "T00 ERR ... Running GWBSE\r\n",
       "T00 ERR ... Running BSECoupling\r\n",
-      "T00 ERR ... 2023-8-25 5:27:7 Finished evaluating pair 0:1\r\n",
+      "T00 ERR ... 2023-9-1 5:25:0 Finished evaluating pair 0:1\r\n",
       "T00 ERR ... Orb file is not saved according to options \r\n",
       "T00 ERR ... Reporting job results\r\n",
       "\r\n",
@@ -1142,10 +1142,10 @@
    "execution_count": 19,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2023-08-25T05:27:16.708374Z",
-     "iopub.status.busy": "2023-08-25T05:27:16.708030Z",
-     "iopub.status.idle": "2023-08-25T05:27:20.562232Z",
-     "shell.execute_reply": "2023-08-25T05:27:20.561433Z"
+     "iopub.execute_input": "2023-09-01T05:25:09.539095Z",
+     "iopub.status.busy": "2023-09-01T05:25:09.538520Z",
+     "iopub.status.idle": "2023-09-01T05:25:15.716652Z",
+     "shell.execute_reply": "2023-09-01T05:25:15.715918Z"
     }
    },
    "outputs": [
@@ -1159,7 +1159,7 @@
       "\r\n",
       "please submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_parallel, version 2023-rc.2-dev gitid: 4645704 (compiled Aug 25 2023, 05:20:12)\r\n",
+      "xtp_parallel, version 2023-rc.2-dev gitid: 4645704 (compiled Sep  1 2023, 05:18:03)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... iqm\r\n",
@@ -1197,10 +1197,10 @@
    "execution_count": 20,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2023-08-25T05:27:20.566481Z",
-     "iopub.status.busy": "2023-08-25T05:27:20.566118Z",
-     "iopub.status.idle": "2023-08-25T05:27:20.678668Z",
-     "shell.execute_reply": "2023-08-25T05:27:20.677849Z"
+     "iopub.execute_input": "2023-09-01T05:25:15.721343Z",
+     "iopub.status.busy": "2023-09-01T05:25:15.720810Z",
+     "iopub.status.idle": "2023-09-01T05:25:15.833740Z",
+     "shell.execute_reply": "2023-09-01T05:25:15.832994Z"
     }
    },
    "outputs": [
@@ -1270,10 +1270,10 @@
    "execution_count": 21,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2023-08-25T05:27:20.683179Z",
-     "iopub.status.busy": "2023-08-25T05:27:20.682934Z",
-     "iopub.status.idle": "2023-08-25T05:27:20.796338Z",
-     "shell.execute_reply": "2023-08-25T05:27:20.795562Z"
+     "iopub.execute_input": "2023-09-01T05:25:15.837882Z",
+     "iopub.status.busy": "2023-09-01T05:25:15.837349Z",
+     "iopub.status.idle": "2023-09-01T05:25:15.949207Z",
+     "shell.execute_reply": "2023-09-01T05:25:15.948490Z"
     }
    },
    "outputs": [
@@ -1325,10 +1325,10 @@
    "execution_count": 22,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2023-08-25T05:27:20.801229Z",
-     "iopub.status.busy": "2023-08-25T05:27:20.800901Z",
-     "iopub.status.idle": "2023-08-25T05:28:13.667601Z",
-     "shell.execute_reply": "2023-08-25T05:28:13.666835Z"
+     "iopub.execute_input": "2023-09-01T05:25:15.953246Z",
+     "iopub.status.busy": "2023-09-01T05:25:15.952946Z",
+     "iopub.status.idle": "2023-09-01T05:26:09.327915Z",
+     "shell.execute_reply": "2023-09-01T05:26:09.327212Z"
     }
    },
    "outputs": [
@@ -1342,7 +1342,7 @@
       "\r\n",
       "please submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_parallel, version 2023-rc.2-dev gitid: 4645704 (compiled Aug 25 2023, 05:20:12)\r\n",
+      "xtp_parallel, version 2023-rc.2-dev gitid: 4645704 (compiled Sep  1 2023, 05:18:03)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... qmmm\r\n",
@@ -1367,14 +1367,14 @@
       "T00 ERR ...  Regions created\r\n",
       "T00 ERR ... Id: 0 type: qmregion size: 1 charge[e]= 0\r\n",
       "T00 ERR ... Id: 1 type: staticregion size: 0 charge[e]= 0\r\n",
-      "T00 ERR ... 2023-8-25 5:27:21 Writing jobtopology to QMMM/frame_10000/job_0_vacuum/regions.pdb\r\n",
-      "T00 ERR ... 2023-8-25 5:27:21 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n",
-      "T00 ERR ... 2023-8-25 5:27:21 --Inter Region SCF Iteration 1 of 1\r\n",
-      "T00 ERR ... 2023-8-25 5:27:21 Evaluating qmregion 0\r\n",
-      "T00 ERR ... 2023-8-25 5:27:21 Evaluating interaction between qmregion 0 and staticregion 1\r\n",
+      "T00 ERR ... 2023-9-1 5:25:16 Writing jobtopology to QMMM/frame_10000/job_0_vacuum/regions.pdb\r\n",
+      "T00 ERR ... 2023-9-1 5:25:16 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n",
+      "T00 ERR ... 2023-9-1 5:25:16 --Inter Region SCF Iteration 1 of 1\r\n",
+      "T00 ERR ... 2023-9-1 5:25:16 Evaluating qmregion 0\r\n",
+      "T00 ERR ... 2023-9-1 5:25:16 Evaluating interaction between qmregion 0 and staticregion 1\r\n",
       "T00 ERR ... Running DFT calculation\r\n",
-      "T00 ERR ... 2023-8-25 5:27:21 Using 4 threads\r\n",
-      "T00 ERR ... 2023-8-25 5:27:21 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2023-9-1 5:25:16 Using 4 threads\r\n",
+      "T00 ERR ... 2023-9-1 5:25:16 Using native Eigen implementation, no BLAS overload \r\n",
       "T00 ERR ...  Molecule Coordinates [A] \r\n",
       "T00 ERR ...   C   +7.2498 +5.9987 +6.9816\r\n",
       "T00 ERR ...   C   +8.3941 +5.2905 +7.2231\r\n",
@@ -1385,12 +1385,12 @@
       "T00 ERR ...   H   +8.6517 +4.3152 +6.8421\r\n",
       "T00 ERR ...   H   +8.6666 +8.2851 +8.9679\r\n",
       "T00 ERR ...   H   +6.4528 +7.9674 +7.5999\r\n",
-      "T00 ERR ... 2023-8-25 5:27:21 Loaded DFT Basis Set 3-21G with 57 functions\r\n",
-      "T00 ERR ... 2023-8-25 5:27:21 Loaded AUX Basis Set aux-def2-svp with 310 functions\r\n",
-      "T00 ERR ... 2023-8-25 5:27:21 Total number of electrons: 44\r\n",
-      "T00 ERR ... 2023-8-25 5:27:21 Smallest value of AOOverlap matrix is 0.00446806\r\n",
-      "T00 ERR ... 2023-8-25 5:27:21 Removed 0 basisfunction from inverse overlap matrix\r\n",
-      "T00 ERR ... 2023-8-25 5:27:21 Convergence Options:\r\n",
+      "T00 ERR ... 2023-9-1 5:25:16 Loaded DFT Basis Set 3-21G with 57 functions\r\n",
+      "T00 ERR ... 2023-9-1 5:25:16 Loaded AUX Basis Set aux-def2-svp with 310 functions\r\n",
+      "T00 ERR ... 2023-9-1 5:25:16 Total number of electrons: 44\r\n",
+      "T00 ERR ... 2023-9-1 5:25:16 Smallest value of AOOverlap matrix is 0.00446806\r\n",
+      "T00 ERR ... 2023-9-1 5:25:16 Removed 0 basisfunction from inverse overlap matrix\r\n",
+      "T00 ERR ... 2023-9-1 5:25:16 Convergence Options:\r\n",
       "T00 ERR ... \t\t Delta E [Ha]: 1e-07\r\n",
       "T00 ERR ... \t\t DIIS max error: 1e-07\r\n",
       "T00 ERR ... \t\t DIIS histlength: 20\r\n",
@@ -1400,97 +1400,97 @@
       "T00 ERR ... \t\t Levelshift[Ha]: 0\r\n",
       "T00 ERR ... \t\t Levelshift end: 0.2\r\n",
       "T00 ERR ... \t\t Mixing Parameter alpha: 0.7\r\n",
-      "T00 ERR ... 2023-8-25 5:27:21 Setup invariant parts of Electron Repulsion integrals \r\n",
-      "T00 ERR ... 2023-8-25 5:27:21 Constructed independent particle hamiltonian \r\n",
-      "T00 ERR ... 2023-8-25 5:27:21 Nuclear Repulsion Energy is 206.268375\r\n",
-      "T00 ERR ... 2023-8-25 5:27:21 Using hybrid functional with alpha=0.25\r\n",
-      "T00 ERR ... 2023-8-25 5:27:21 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
-      "T00 ERR ... 2023-8-25 5:27:21 Setup Initial Guess using: atom\r\n",
-      "T00 ERR ... 2023-8-25 5:27:21 Calculating atom density for Cadding at \r\n",
+      "T00 ERR ... 2023-9-1 5:25:17 Setup invariant parts of Electron Repulsion integrals \r\n",
+      "T00 ERR ... 2023-9-1 5:25:17 Constructed independent particle hamiltonian \r\n",
+      "T00 ERR ... 2023-9-1 5:25:17 Nuclear Repulsion Energy is 206.268375\r\n",
+      "T00 ERR ... 2023-9-1 5:25:17 Using hybrid functional with alpha=0.25\r\n",
+      "T00 ERR ... 2023-9-1 5:25:17 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
+      "T00 ERR ... 2023-9-1 5:25:17 Setup Initial Guess using: atom\r\n",
+      "T00 ERR ... 2023-9-1 5:25:17 Calculating atom density for Cadding at \r\n",
       " position\r\n",
       "\r\n",
-      "T00 ERR ... 2023-8-25 5:27:23 Calculating atom density for Sadding at \r\n",
+      "T00 ERR ... 2023-9-1 5:25:18 Calculating atom density for Sadding at \r\n",
       " position\r\n",
       "\r\n",
-      "T00 ERR ... 2023-8-25 5:27:24 Calculating atom density for Hadding at \r\n",
+      "T00 ERR ... 2023-9-1 5:25:19 Calculating atom density for Hadding at \r\n",
       " position\r\n",
       "\r\n",
-      "T00 ERR ... 2023-8-25 5:27:25 STARTING SCF cycle\r\n",
+      "T00 ERR ... 2023-9-1 5:25:20 STARTING SCF cycle\r\n",
       "T00 ERR ...  --------------------------------------------------------------------------\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:27:25 Iteration 1 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:27:25 Total Energy -550.081600252\r\n",
-      "T00 ERR ... 2023-8-25 5:27:25 DIIs error 0.200026975238\r\n",
-      "T00 ERR ... 2023-8-25 5:27:25 Delta Etot 0\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:27:25 Iteration 2 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:27:25 Total Energy -550.145805792\r\n",
-      "T00 ERR ... 2023-8-25 5:27:25 DIIs error 0.125909450063\r\n",
-      "T00 ERR ... 2023-8-25 5:27:25 Delta Etot -0.0642055404969\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:27:25 Iteration 3 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:27:26 Total Energy -550.17882103\r\n",
-      "T00 ERR ... 2023-8-25 5:27:26 DIIs error 0.0831559035579\r\n",
-      "T00 ERR ... 2023-8-25 5:27:26 Delta Etot -0.0330152381948\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:27:26 Iteration 4 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:27:26 Total Energy -550.244109338\r\n",
-      "T00 ERR ... 2023-8-25 5:27:26 DIIs error 0.0176318536782\r\n",
-      "T00 ERR ... 2023-8-25 5:27:26 Delta Etot -0.0652883080891\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:27:26 Iteration 5 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:27:26 Total Energy -550.244947894\r\n",
-      "T00 ERR ... 2023-8-25 5:27:26 DIIs error 0.014988914191\r\n",
-      "T00 ERR ... 2023-8-25 5:27:26 Delta Etot -0.000838555585233\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:27:26 Iteration 6 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:27:27 Total Energy -550.247082976\r\n",
-      "T00 ERR ... 2023-8-25 5:27:27 DIIs error 0.00309252747698\r\n",
-      "T00 ERR ... 2023-8-25 5:27:27 Delta Etot -0.00213508168372\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:27:27 Iteration 7 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:27:27 Total Energy -550.246906584\r\n",
-      "T00 ERR ... 2023-8-25 5:27:27 DIIs error 0.00444659224038\r\n",
-      "T00 ERR ... 2023-8-25 5:27:27 Delta Etot 0.000176391450623\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:27:27 Iteration 8 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:27:27 Total Energy -550.247215354\r\n",
-      "T00 ERR ... 2023-8-25 5:27:27 DIIs error 0.000901969583993\r\n",
-      "T00 ERR ... 2023-8-25 5:27:27 Delta Etot -0.000308769829644\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:27:28 Iteration 9 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:27:28 Total Energy -550.247224135\r\n",
-      "T00 ERR ... 2023-8-25 5:27:28 DIIs error 1.66359412069e-05\r\n",
-      "T00 ERR ... 2023-8-25 5:27:28 Delta Etot -8.78082391864e-06\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:27:28 Iteration 10 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:27:28 Total Energy -550.247224137\r\n",
-      "T00 ERR ... 2023-8-25 5:27:28 DIIs error 7.44816655978e-06\r\n",
-      "T00 ERR ... 2023-8-25 5:27:28 Delta Etot -2.13935891225e-09\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:27:28 Iteration 11 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:27:29 Total Energy -550.247224137\r\n",
-      "T00 ERR ... 2023-8-25 5:27:29 DIIs error 4.09973586985e-06\r\n",
-      "T00 ERR ... 2023-8-25 5:27:29 Delta Etot -3.85398379876e-10\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:27:29 Iteration 12 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:27:29 Total Energy -550.247224138\r\n",
-      "T00 ERR ... 2023-8-25 5:27:29 DIIs error 3.57983849273e-07\r\n",
-      "T00 ERR ... 2023-8-25 5:27:29 Delta Etot -1.75987224793e-10\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:27:29 Iteration 13 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:27:29 Total Energy -550.247224138\r\n",
-      "T00 ERR ... 2023-8-25 5:27:29 DIIs error 3.53011653732e-07\r\n",
-      "T00 ERR ... 2023-8-25 5:27:29 Delta Etot -1.36424205266e-12\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:27:29 Iteration 14 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:27:30 Total Energy -550.247224138\r\n",
-      "T00 ERR ... 2023-8-25 5:27:30 DIIs error 1.91539311192e-08\r\n",
-      "T00 ERR ... 2023-8-25 5:27:30 Delta Etot -2.27373675443e-12\r\n",
-      "T00 ERR ... 2023-8-25 5:27:30 Total Energy has converged to -2.27373675e-12[Ha] after 14 iterations. DIIS error is converged up to 1.91539311e-08\r\n",
-      "T00 ERR ... 2023-8-25 5:27:30 Final Single Point Energy -550.247224138 Ha\r\n",
-      "T00 ERR ... 2023-8-25 5:27:30 Final Local Exc contribution -36.7123112404 Ha\r\n",
-      "T00 ERR ... 2023-8-25 5:27:30 Final Non Local Ex contribution -11.544596585 Ha\r\n",
+      "T00 ERR ... 2023-9-1 5:25:20 Iteration 1 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:25:20 Total Energy -550.081600252\r\n",
+      "T00 ERR ... 2023-9-1 5:25:20 DIIs error 0.200026975238\r\n",
+      "T00 ERR ... 2023-9-1 5:25:20 Delta Etot 0\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:25:20 Iteration 2 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:25:20 Total Energy -550.145805792\r\n",
+      "T00 ERR ... 2023-9-1 5:25:20 DIIs error 0.125909450063\r\n",
+      "T00 ERR ... 2023-9-1 5:25:20 Delta Etot -0.064205540496\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:25:20 Iteration 3 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:25:21 Total Energy -550.17882103\r\n",
+      "T00 ERR ... 2023-9-1 5:25:21 DIIs error 0.0831559035579\r\n",
+      "T00 ERR ... 2023-9-1 5:25:21 Delta Etot -0.0330152381966\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:25:21 Iteration 4 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:25:21 Total Energy -550.244109338\r\n",
+      "T00 ERR ... 2023-9-1 5:25:21 DIIs error 0.0176318536782\r\n",
+      "T00 ERR ... 2023-9-1 5:25:21 Delta Etot -0.0652883080888\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:25:21 Iteration 5 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:25:21 Total Energy -550.244947894\r\n",
+      "T00 ERR ... 2023-9-1 5:25:21 DIIs error 0.014988914191\r\n",
+      "T00 ERR ... 2023-9-1 5:25:21 Delta Etot -0.000838555586029\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:25:21 Iteration 6 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:25:22 Total Energy -550.247082976\r\n",
+      "T00 ERR ... 2023-9-1 5:25:22 DIIs error 0.0030925274771\r\n",
+      "T00 ERR ... 2023-9-1 5:25:22 Delta Etot -0.00213508168349\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:25:22 Iteration 7 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:25:22 Total Energy -550.246906584\r\n",
+      "T00 ERR ... 2023-9-1 5:25:22 DIIs error 0.00444659224046\r\n",
+      "T00 ERR ... 2023-9-1 5:25:22 Delta Etot 0.000176391451419\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:25:22 Iteration 8 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:25:22 Total Energy -550.247215354\r\n",
+      "T00 ERR ... 2023-9-1 5:25:22 DIIs error 0.000901969580363\r\n",
+      "T00 ERR ... 2023-9-1 5:25:22 Delta Etot -0.000308769828507\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:25:22 Iteration 9 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:25:23 Total Energy -550.247224135\r\n",
+      "T00 ERR ... 2023-9-1 5:25:23 DIIs error 1.66359411704e-05\r\n",
+      "T00 ERR ... 2023-9-1 5:25:23 Delta Etot -8.78082369127e-06\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:25:23 Iteration 10 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:25:23 Total Energy -550.247224137\r\n",
+      "T00 ERR ... 2023-9-1 5:25:23 DIIs error 7.44816652546e-06\r\n",
+      "T00 ERR ... 2023-9-1 5:25:23 Delta Etot -2.14004103327e-09\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:25:23 Iteration 11 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:25:23 Total Energy -550.247224137\r\n",
+      "T00 ERR ... 2023-9-1 5:25:23 DIIs error 4.09973586802e-06\r\n",
+      "T00 ERR ... 2023-9-1 5:25:23 Delta Etot -3.85171006201e-10\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:25:23 Iteration 12 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:25:24 Total Energy -550.247224138\r\n",
+      "T00 ERR ... 2023-9-1 5:25:24 DIIs error 3.57983850323e-07\r\n",
+      "T00 ERR ... 2023-9-1 5:25:24 Delta Etot -1.75987224793e-10\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:25:24 Iteration 13 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:25:24 Total Energy -550.247224138\r\n",
+      "T00 ERR ... 2023-9-1 5:25:24 DIIs error 3.53011651724e-07\r\n",
+      "T00 ERR ... 2023-9-1 5:25:24 Delta Etot -2.38742359215e-12\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:25:24 Iteration 14 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:25:24 Total Energy -550.247224138\r\n",
+      "T00 ERR ... 2023-9-1 5:25:24 DIIs error 1.91539334861e-08\r\n",
+      "T00 ERR ... 2023-9-1 5:25:24 Delta Etot -1.93267624127e-12\r\n",
+      "T00 ERR ... 2023-9-1 5:25:24 Total Energy has converged to -1.93267624e-12[Ha] after 14 iterations. DIIS error is converged up to 1.91539335e-08\r\n",
+      "T00 ERR ... 2023-9-1 5:25:24 Final Single Point Energy -550.247224138 Ha\r\n",
+      "T00 ERR ... 2023-9-1 5:25:24 Final Local Exc contribution -36.7123112404 Ha\r\n",
+      "T00 ERR ... 2023-9-1 5:25:24 Final Non Local Ex contribution -11.544596585 Ha\r\n",
       "T00 ERR ...   Orbital energies: \r\n",
       "T00 ERR ...   index occupation energy(Hartree) \r\n",
       "T00 ERR ...      0      2   -88.9735977642\r\n",
@@ -1550,17 +1550,17 @@
       "T00 ERR ...     54      0   +1.6255476375\r\n",
       "T00 ERR ...     55      0   +1.8645718795\r\n",
       "T00 ERR ...     56      0   +1.9753651815\r\n",
-      "T00 ERR ... 2023-8-25 5:27:30 Electric Dipole is[e*bohr]:\r\n",
+      "T00 ERR ... 2023-9-1 5:25:24 Electric Dipole is[e*bohr]:\r\n",
       "\t\t dx=-0.198030594211\r\n",
-      "\t\t dy=0.0453257610922\r\n",
-      "\t\t dz=-0.0833289023722\r\n",
+      "\t\t dy=0.0453257610923\r\n",
+      "\t\t dz=-0.0833289023723\r\n",
       "T00 ERR ... Writing result to temp.orb\r\n",
-      "T00 ERR ... 2023-8-25 5:27:30 DFT calculation took 8.457373948 seconds.\r\n",
-      "T00 ERR ... 2023-8-25 5:27:30 RPA level range [0:56]\r\n",
-      "T00 ERR ... 2023-8-25 5:27:30 GW  level range [0:56]\r\n",
-      "T00 ERR ... 2023-8-25 5:27:30 BSE level range occ[0:21]  virt[22:56]\r\n",
+      "T00 ERR ... 2023-9-1 5:25:24 DFT calculation took 7.911919285 seconds.\r\n",
+      "T00 ERR ... 2023-9-1 5:25:24 RPA level range [0:56]\r\n",
+      "T00 ERR ... 2023-9-1 5:25:24 GW  level range [0:56]\r\n",
+      "T00 ERR ... 2023-9-1 5:25:24 BSE level range occ[0:21]  virt[22:56]\r\n",
       "T00 ERR ...  BSE type: full\r\n",
-      "T00 ERR ... 2023-8-25 5:27:30 BSE Hamiltonian has size 1540x1540\r\n",
+      "T00 ERR ... 2023-9-1 5:25:24 BSE Hamiltonian has size 1540x1540\r\n",
       "T00 ERR ...  BSE without Hqp offdiagonal elements\r\n",
       "T00 ERR ...  Running GW as: G0W0\r\n",
       "T00 ERR ...  qp_sc_limit [Hartree]: 1e-05\r\n",
@@ -1575,9 +1575,9 @@
       "T00 ERR ...  QP solver: grid\r\n",
       "T00 ERR ...  QP grid steps: 1001\r\n",
       "T00 ERR ...  QP grid spacing: 0.001\r\n",
-      "T00 ERR ... 2023-8-25 5:27:30 Using 4 threads\r\n",
-      "T00 ERR ... 2023-8-25 5:27:30 Using native Eigen implementation, no BLAS overload \r\n",
-      "T00 ERR ... 2023-8-25 5:27:30 Molecule Coordinates [A] \r\n",
+      "T00 ERR ... 2023-9-1 5:25:24 Using 4 threads\r\n",
+      "T00 ERR ... 2023-9-1 5:25:24 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2023-9-1 5:25:24 Molecule Coordinates [A] \r\n",
       "T00 ERR ...     0    C   7.2498 5.9987 6.9816\r\n",
       "T00 ERR ...     1    C   8.3941 5.2905 7.2231\r\n",
       "T00 ERR ...     2    S   9.4238 6.1259 8.2255\r\n",
@@ -1587,20 +1587,20 @@
       "T00 ERR ...     6    H   8.6517 4.3152 6.8421\r\n",
       "T00 ERR ...     7    H   8.6666 8.2851 8.9679\r\n",
       "T00 ERR ...     8    H   6.4528 7.9674 7.5999\r\n",
-      "T00 ERR ... 2023-8-25 5:27:30 DFT data was created by xtp\r\n",
-      "T00 ERR ... 2023-8-25 5:27:30 Loaded DFT Basis Set 3-21G\r\n",
-      "T00 ERR ... 2023-8-25 5:27:30 Filled DFT Basis of size 57\r\n",
-      "T00 ERR ... 2023-8-25 5:27:30 Loaded Auxbasis Set aux-def2-svp\r\n",
-      "T00 ERR ... 2023-8-25 5:27:30 Filled Auxbasis of size 310\r\n",
-      "T00 ERR ... 2023-8-25 5:27:30 Calculating Mmn_beta (3-center-repulsion x orbitals)  \r\n",
-      "T00 ERR ... 2023-8-25 5:27:30 Calculated Mmn_beta (3-center-repulsion x orbitals)  \r\n",
-      "T00 ERR ... 2023-8-25 5:27:30 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH\r\n",
-      "T00 ERR ... 2023-8-25 5:27:30 Set hybrid exchange factor: 0.25\r\n",
-      "T00 ERR ... 2023-8-25 5:27:30 Calculated exchange-correlation expectation values \r\n",
-      "T00 ERR ... 2023-8-25 5:27:30 Calculated Hartree exchange contribution\r\n",
-      "T00 ERR ... 2023-8-25 5:27:30 Scissor shifting DFT energies by: 0 Hrt\r\n",
-      "T00 ERR ... 2023-8-25 5:27:32 Not converged PQP states are:0\r\n",
-      "T00 ERR ... 2023-8-25 5:27:32 Increase the grid search interval\r\n",
+      "T00 ERR ... 2023-9-1 5:25:24 DFT data was created by xtp\r\n",
+      "T00 ERR ... 2023-9-1 5:25:24 Loaded DFT Basis Set 3-21G\r\n",
+      "T00 ERR ... 2023-9-1 5:25:24 Filled DFT Basis of size 57\r\n",
+      "T00 ERR ... 2023-9-1 5:25:24 Loaded Auxbasis Set aux-def2-svp\r\n",
+      "T00 ERR ... 2023-9-1 5:25:24 Filled Auxbasis of size 310\r\n",
+      "T00 ERR ... 2023-9-1 5:25:24 Calculating Mmn_beta (3-center-repulsion x orbitals)  \r\n",
+      "T00 ERR ... 2023-9-1 5:25:25 Calculated Mmn_beta (3-center-repulsion x orbitals)  \r\n",
+      "T00 ERR ... 2023-9-1 5:25:25 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH\r\n",
+      "T00 ERR ... 2023-9-1 5:25:25 Set hybrid exchange factor: 0.25\r\n",
+      "T00 ERR ... 2023-9-1 5:25:25 Calculated exchange-correlation expectation values \r\n",
+      "T00 ERR ... 2023-9-1 5:25:25 Calculated Hartree exchange contribution\r\n",
+      "T00 ERR ... 2023-9-1 5:25:25 Scissor shifting DFT energies by: 0 Hrt\r\n",
+      "T00 ERR ... 2023-9-1 5:25:27 Not converged PQP states are:0\r\n",
+      "T00 ERR ... 2023-9-1 5:25:27 Increase the grid search interval\r\n",
       "T00 ERR ...   ====== Perturbative quasiparticle energies (Hartree) ====== \r\n",
       "T00 ERR ...    DeltaHLGap = +0.166439 Hartree\r\n",
       "T00 ERR ...   Level =    0 DFT = -88.9736 VXC = -4.8359 S-X = -7.2740 S-C = -9.1023 GWA = -100.5140\r\n",
@@ -1660,8 +1660,8 @@
       "T00 ERR ...   Level =   54 DFT = +1.6255 VXC = -0.3926 S-X = -0.1272 S-C = -0.0030 GWA = +1.8879\r\n",
       "T00 ERR ...   Level =   55 DFT = +1.8646 VXC = -0.3876 S-X = -0.1147 S-C = +0.0032 GWA = +2.1406\r\n",
       "T00 ERR ...   Level =   56 DFT = +1.9754 VXC = -0.3803 S-X = -0.1060 S-C = -0.0467 GWA = +2.2030\r\n",
-      "T00 ERR ... 2023-8-25 5:27:32 Calculated offdiagonal part of Sigma  \r\n",
-      "T00 ERR ... 2023-8-25 5:27:32 Full quasiparticle Hamiltonian  \r\n",
+      "T00 ERR ... 2023-9-1 5:25:27 Calculated offdiagonal part of Sigma  \r\n",
+      "T00 ERR ... 2023-9-1 5:25:27 Full quasiparticle Hamiltonian  \r\n",
       "T00 ERR ...   ====== Diagonalized quasiparticle energies (Hartree) ====== \r\n",
       "T00 ERR ...   Level =    0 PQP = -100.514041 DQP = -100.514070 \r\n",
       "T00 ERR ...   Level =    1 PQP = -10.514945 DQP = -10.515280 \r\n",
@@ -1720,34 +1720,34 @@
       "T00 ERR ...   Level =   54 PQP = +1.887856 DQP = +1.948671 \r\n",
       "T00 ERR ...   Level =   55 PQP = +2.140569 DQP = +2.151560 \r\n",
       "T00 ERR ...   Level =   56 PQP = +2.202959 DQP = +2.219519 \r\n",
-      "T00 ERR ... 2023-8-25 5:27:32 Diagonalized QP Hamiltonian  \r\n",
-      "T00 ERR ... 2023-8-25 5:27:32 GW calculation took 2.004811604 seconds.\r\n",
-      "T00 ERR ... 2023-8-25 5:27:32 Setup Full triplet hamiltonian \r\n",
-      "T00 ERR ... 2023-8-25 5:27:32 Davidson Solver using 4 threads.\r\n",
-      "T00 ERR ... 2023-8-25 5:27:32 Tolerance : 0.0001\r\n",
-      "T00 ERR ... 2023-8-25 5:27:32 DPR Correction\r\n",
-      "T00 ERR ... 2023-8-25 5:27:32 Matrix size : 1540x1540\r\n",
-      "T00 ERR ... 2023-8-25 5:27:32 iter\tSearch Space\tNorm\r\n",
-      "T00 ERR ... 2023-8-25 5:27:33    0          200 \t 7.58e-02 \t  0.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:27:34    1          310 \t 1.05e-02 \t  0.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:27:36    2          420 \t 7.07e-04 \t 47.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:27:39    3          479 \t 5.76e-05 \t 100.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:27:39 Davidson converged after 3 iterations.\r\n",
-      "T00 ERR ... 2023-8-25 5:27:39-----------------------------------\r\n",
-      "T00 ERR ... 2023-8-25 5:27:39- Davidson ran for 6.556653519secs.\r\n",
-      "T00 ERR ... 2023-8-25 5:27:39-----------------------------------\r\n",
-      "T00 ERR ... 2023-8-25 5:27:39 Solved BSE for triplets \r\n",
+      "T00 ERR ... 2023-9-1 5:25:27 Diagonalized QP Hamiltonian  \r\n",
+      "T00 ERR ... 2023-9-1 5:25:27 GW calculation took 2.083322711 seconds.\r\n",
+      "T00 ERR ... 2023-9-1 5:25:27 Setup Full triplet hamiltonian \r\n",
+      "T00 ERR ... 2023-9-1 5:25:27 Davidson Solver using 4 threads.\r\n",
+      "T00 ERR ... 2023-9-1 5:25:27 Tolerance : 0.0001\r\n",
+      "T00 ERR ... 2023-9-1 5:25:27 DPR Correction\r\n",
+      "T00 ERR ... 2023-9-1 5:25:27 Matrix size : 1540x1540\r\n",
+      "T00 ERR ... 2023-9-1 5:25:27 iter\tSearch Space\tNorm\r\n",
+      "T00 ERR ... 2023-9-1 5:25:27    0          200 \t 7.58e-02 \t  0.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:25:29    1          310 \t 1.05e-02 \t  0.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:25:31    2          420 \t 7.07e-04 \t 47.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:25:34    3          479 \t 5.76e-05 \t 100.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:25:34 Davidson converged after 3 iterations.\r\n",
+      "T00 ERR ... 2023-9-1 5:25:34-----------------------------------\r\n",
+      "T00 ERR ... 2023-9-1 5:25:34- Davidson ran for 6.811628661secs.\r\n",
+      "T00 ERR ... 2023-9-1 5:25:34-----------------------------------\r\n",
+      "T00 ERR ... 2023-9-1 5:25:34 Solved BSE for triplets \r\n",
       "T00 ERR ...   ====== triplet energies (eV) ====== \r\n",
-      "T00 ERR ...   T =    1 Omega = +3.800521430792 eV  lamdba = +326.27 nm <FT> = +12.4571 <K_d> = -8.6566\r\n",
+      "T00 ERR ...   T =    1 Omega = +3.800521430791 eV  lamdba = +326.27 nm <FT> = +12.4571 <K_d> = -8.6566\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+0    : 94.9%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =    2 Omega = +4.694966966170 eV  lamdba = +264.11 nm <FT> = +12.1025 <K_d> = -7.4075\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+0    : 94.7%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =    3 Omega = +6.074096141470 eV  lamdba = +204.15 nm <FT> = +14.0290 <K_d> = -7.9549\r\n",
+      "T00 ERR ...   T =    3 Omega = +6.074096141469 eV  lamdba = +204.15 nm <FT> = +14.0290 <K_d> = -7.9549\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+2    : 85.7%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =    4 Omega = +6.651175902910 eV  lamdba = +186.43 nm <FT> = +14.1721 <K_d> = -7.5209\r\n",
+      "T00 ERR ...   T =    4 Omega = +6.651175902909 eV  lamdba = +186.43 nm <FT> = +14.1721 <K_d> = -7.5209\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+2    : 93.6%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =    5 Omega = +7.119113565350 eV  lamdba = +174.18 nm <FT> = +13.8290 <K_d> = -6.7099\r\n",
@@ -1765,7 +1765,7 @@
       "T00 ERR ...   T =    9 Omega = +8.709150954950 eV  lamdba = +142.38 nm <FT> = +15.7033 <K_d> = -6.9942\r\n",
       "T00 ERR ...            HOMO-5   -> LUMO+0    : 89.9%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   10 Omega = +8.808130418323 eV  lamdba = +140.78 nm <FT> = +15.2710 <K_d> = -6.4628\r\n",
+      "T00 ERR ...   T =   10 Omega = +8.808130418322 eV  lamdba = +140.78 nm <FT> = +15.2710 <K_d> = -6.4628\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+4    : 59.4%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   11 Omega = +8.861820701809 eV  lamdba = +139.93 nm <FT> = +15.7347 <K_d> = -6.8729\r\n",
@@ -1789,7 +1789,7 @@
       "T00 ERR ...   T =   17 Omega = +9.949243156791 eV  lamdba = +124.63 nm <FT> = +16.2195 <K_d> = -6.2702\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+5    : 85.3%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   18 Omega = +10.372249697089 eV  lamdba = +119.55 nm <FT> = +16.6600 <K_d> = -6.2877\r\n",
+      "T00 ERR ...   T =   18 Omega = +10.372249697088 eV  lamdba = +119.55 nm <FT> = +16.6600 <K_d> = -6.2877\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+2    : 76.5%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   19 Omega = +10.741780841210 eV  lamdba = +115.44 nm <FT> = +17.3684 <K_d> = -6.6266\r\n",
@@ -1802,18 +1802,18 @@
       "T00 ERR ...   T =   22 Omega = +10.871821171512 eV  lamdba = +114.06 nm <FT> = +18.8968 <K_d> = -8.0250\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+4    : 54.2%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   23 Omega = +10.941563572003 eV  lamdba = +113.33 nm <FT> = +17.8090 <K_d> = -6.8674\r\n",
+      "T00 ERR ...   T =   23 Omega = +10.941563572002 eV  lamdba = +113.33 nm <FT> = +17.8090 <K_d> = -6.8674\r\n",
       "T00 ERR ...            HOMO-5   -> LUMO+2    : 92.2%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   24 Omega = +10.955429010708 eV  lamdba = +113.19 nm <FT> = +17.2538 <K_d> = -6.2984\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   25 Omega = +11.145405777979 eV  lamdba = +111.26 nm <FT> = +18.4633 <K_d> = -7.3179\r\n",
+      "T00 ERR ...   T =   25 Omega = +11.145405777978 eV  lamdba = +111.26 nm <FT> = +18.4633 <K_d> = -7.3179\r\n",
       "T00 ERR ...            HOMO-4   -> LUMO+2    : 80.3%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   26 Omega = +11.282093256350 eV  lamdba = +109.91 nm <FT> = +17.7995 <K_d> = -6.5174\r\n",
       "T00 ERR ...            HOMO-5   -> LUMO+1    : 75.3%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   27 Omega = +11.453990337267 eV  lamdba = +108.26 nm <FT> = +17.1892 <K_d> = -5.7352\r\n",
+      "T00 ERR ...   T =   27 Omega = +11.453990337266 eV  lamdba = +108.26 nm <FT> = +17.1892 <K_d> = -5.7352\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   28 Omega = +11.466213322394 eV  lamdba = +108.14 nm <FT> = +18.8876 <K_d> = -7.4213\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+3    : 57.7%\r\n",
@@ -1822,19 +1822,19 @@
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   30 Omega = +11.691983352295 eV  lamdba = +106.06 nm <FT> = +18.9088 <K_d> = -7.2168\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   31 Omega = +11.775134576848 eV  lamdba = +105.31 nm <FT> = +17.3378 <K_d> = -5.5627\r\n",
+      "T00 ERR ...   T =   31 Omega = +11.775134576847 eV  lamdba = +105.31 nm <FT> = +17.3378 <K_d> = -5.5627\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+7    : 82.6%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   32 Omega = +11.931979773920 eV  lamdba = +103.92 nm <FT> = +20.3555 <K_d> = -8.4235\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   33 Omega = +12.071742757957 eV  lamdba = +102.72 nm <FT> = +20.1423 <K_d> = -8.0706\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   34 Omega = +12.197608808939 eV  lamdba = +101.66 nm <FT> = +19.0738 <K_d> = -6.8762\r\n",
+      "T00 ERR ...   T =   34 Omega = +12.197608808938 eV  lamdba = +101.66 nm <FT> = +19.0738 <K_d> = -6.8762\r\n",
       "T00 ERR ...            HOMO-6   -> LUMO+2    : 71.1%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   35 Omega = +12.203319981638 eV  lamdba = +101.61 nm <FT> = +19.7412 <K_d> = -7.5378\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   36 Omega = +12.569565764215 eV  lamdba = +98.65 nm <FT> = +19.4324 <K_d> = -6.8629\r\n",
+      "T00 ERR ...   T =   36 Omega = +12.569565764216 eV  lamdba = +98.65 nm <FT> = +19.4324 <K_d> = -6.8629\r\n",
       "T00 ERR ...            HOMO-6   -> LUMO+1    : 68.7%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   37 Omega = +12.665145910551 eV  lamdba = +97.91 nm <FT> = +19.4992 <K_d> = -6.8341\r\n",
@@ -1848,7 +1848,7 @@
       "T00 ERR ...   T =   40 Omega = +13.102947112629 eV  lamdba = +94.64 nm <FT> = +19.2979 <K_d> = -6.1950\r\n",
       "T00 ERR ...            HOMO-5   -> LUMO+3    : 52.5%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   41 Omega = +13.193096834033 eV  lamdba = +93.99 nm <FT> = +20.5828 <K_d> = -7.3897\r\n",
+      "T00 ERR ...   T =   41 Omega = +13.193096834034 eV  lamdba = +93.99 nm <FT> = +20.5828 <K_d> = -7.3897\r\n",
       "T00 ERR ...            HOMO-4   -> LUMO+4    : 60.6%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   42 Omega = +13.416005950061 eV  lamdba = +92.43 nm <FT> = +19.6982 <K_d> = -6.2822\r\n",
@@ -1874,7 +1874,7 @@
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   49 Omega = +14.229822331260 eV  lamdba = +87.14 nm <FT> = +20.8462 <K_d> = -6.6164\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   50 Omega = +14.352398675231 eV  lamdba = +86.40 nm <FT> = +20.1582 <K_d> = -5.8058\r\n",
+      "T00 ERR ...   T =   50 Omega = +14.352398675232 eV  lamdba = +86.40 nm <FT> = +20.1582 <K_d> = -5.8058\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   51 Omega = +14.626321544760 eV  lamdba = +84.78 nm <FT> = +20.3931 <K_d> = -5.7668\r\n",
       "T00 ERR ...            HOMO-5   -> LUMO+5    : 87.4%\r\n",
@@ -1885,21 +1885,21 @@
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   54 Omega = +14.797809421462 eV  lamdba = +83.80 nm <FT> = +21.2423 <K_d> = -6.4445\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   55 Omega = +14.977989879892 eV  lamdba = +82.79 nm <FT> = +21.3991 <K_d> = -6.4211\r\n",
+      "T00 ERR ...   T =   55 Omega = +14.977989879890 eV  lamdba = +82.79 nm <FT> = +21.3991 <K_d> = -6.4211\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+9    : 91.0%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   56 Omega = +15.033548768186 eV  lamdba = +82.48 nm <FT> = +21.7466 <K_d> = -6.7131\r\n",
+      "T00 ERR ...   T =   56 Omega = +15.033548768185 eV  lamdba = +82.48 nm <FT> = +21.7466 <K_d> = -6.7131\r\n",
       "T00 ERR ...            HOMO-7   -> LUMO+2    : 89.7%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   57 Omega = +15.218372685490 eV  lamdba = +81.48 nm <FT> = +21.1969 <K_d> = -5.9785\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   58 Omega = +15.285725753537 eV  lamdba = +81.12 nm <FT> = +21.4282 <K_d> = -6.1425\r\n",
+      "T00 ERR ...   T =   58 Omega = +15.285725753536 eV  lamdba = +81.12 nm <FT> = +21.4282 <K_d> = -6.1425\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+9    : 62.6%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   59 Omega = +15.501427404868 eV  lamdba = +79.99 nm <FT> = +22.1254 <K_d> = -6.6240\r\n",
       "T00 ERR ...            HOMO-7   -> LUMO+1    : 64.6%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   60 Omega = +15.528998248809 eV  lamdba = +79.85 nm <FT> = +21.1314 <K_d> = -5.6024\r\n",
+      "T00 ERR ...   T =   60 Omega = +15.528998248810 eV  lamdba = +79.85 nm <FT> = +21.1314 <K_d> = -5.6024\r\n",
       "T00 ERR ...            HOMO-5   -> LUMO+6    : 72.4%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   61 Omega = +15.663952593306 eV  lamdba = +79.16 nm <FT> = +21.7980 <K_d> = -6.1341\r\n",
@@ -1908,19 +1908,19 @@
       "T00 ERR ...   T =   62 Omega = +15.742997432177 eV  lamdba = +78.77 nm <FT> = +21.7923 <K_d> = -6.0493\r\n",
       "T00 ERR ...            HOMO-4   -> LUMO+7    : 54.7%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   63 Omega = +15.764371834033 eV  lamdba = +78.66 nm <FT> = +21.8317 <K_d> = -6.0673\r\n",
+      "T00 ERR ...   T =   63 Omega = +15.764371834032 eV  lamdba = +78.66 nm <FT> = +21.8317 <K_d> = -6.0673\r\n",
       "T00 ERR ...            HOMO-3   -> LUMO+7    : 59.6%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   64 Omega = +15.895014330042 eV  lamdba = +78.01 nm <FT> = +22.8397 <K_d> = -6.9447\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+8    : 88.0%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   65 Omega = +15.969211519635 eV  lamdba = +77.65 nm <FT> = +22.6676 <K_d> = -6.6984\r\n",
+      "T00 ERR ...   T =   65 Omega = +15.969211519634 eV  lamdba = +77.65 nm <FT> = +22.6676 <K_d> = -6.6984\r\n",
       "T00 ERR ...            HOMO-9   -> LUMO+2    : 65.8%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   66 Omega = +16.213130126459 eV  lamdba = +76.48 nm <FT> = +22.9353 <K_d> = -6.7222\r\n",
       "T00 ERR ...            HOMO-8   -> LUMO+2    : 88.1%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   67 Omega = +16.343398782913 eV  lamdba = +75.87 nm <FT> = +22.5044 <K_d> = -6.1610\r\n",
+      "T00 ERR ...   T =   67 Omega = +16.343398782912 eV  lamdba = +75.87 nm <FT> = +22.5044 <K_d> = -6.1610\r\n",
       "T00 ERR ...            HOMO-6   -> LUMO+7    : 63.1%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   68 Omega = +16.371486940924 eV  lamdba = +75.74 nm <FT> = +23.0796 <K_d> = -6.7081\r\n",
@@ -1929,16 +1929,16 @@
       "T00 ERR ...   T =   69 Omega = +16.587978914076 eV  lamdba = +74.75 nm <FT> = +22.1840 <K_d> = -5.5961\r\n",
       "T00 ERR ...            HOMO-6   -> LUMO+6    : 63.4%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   70 Omega = +16.608064052571 eV  lamdba = +74.66 nm <FT> = +24.1053 <K_d> = -7.4973\r\n",
+      "T00 ERR ...   T =   70 Omega = +16.608064052572 eV  lamdba = +74.66 nm <FT> = +24.1053 <K_d> = -7.4973\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+10   : 79.2%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   71 Omega = +16.624358781249 eV  lamdba = +74.59 nm <FT> = +23.1231 <K_d> = -6.4988\r\n",
       "T00 ERR ...            HOMO-8   -> LUMO+1    : 87.2%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   72 Omega = +17.063848558633 eV  lamdba = +72.67 nm <FT> = +24.0548 <K_d> = -6.9910\r\n",
+      "T00 ERR ...   T =   72 Omega = +17.063848558634 eV  lamdba = +72.67 nm <FT> = +24.0548 <K_d> = -6.9910\r\n",
       "T00 ERR ...            HOMO-5   -> LUMO+8    : 54.0%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   73 Omega = +17.081968649522 eV  lamdba = +72.59 nm <FT> = +23.6659 <K_d> = -6.5839\r\n",
+      "T00 ERR ...   T =   73 Omega = +17.081968649521 eV  lamdba = +72.59 nm <FT> = +23.6659 <K_d> = -6.5839\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+10   : 94.5%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   74 Omega = +17.140387510643 eV  lamdba = +72.34 nm <FT> = +23.6413 <K_d> = -6.5010\r\n",
@@ -1959,18 +1959,18 @@
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   80 Omega = +18.038841468613 eV  lamdba = +68.74 nm <FT> = +24.3755 <K_d> = -6.3366\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   81 Omega = +18.110269417835 eV  lamdba = +68.47 nm <FT> = +24.3473 <K_d> = -6.2370\r\n",
+      "T00 ERR ...   T =   81 Omega = +18.110269417836 eV  lamdba = +68.47 nm <FT> = +24.3473 <K_d> = -6.2370\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+11   : 66.5%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   82 Omega = +18.191148135730 eV  lamdba = +68.17 nm <FT> = +25.1044 <K_d> = -6.9133\r\n",
+      "T00 ERR ...   T =   82 Omega = +18.191148135731 eV  lamdba = +68.17 nm <FT> = +25.1044 <K_d> = -6.9133\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+11   : 50.5%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   83 Omega = +18.198838472261 eV  lamdba = +68.14 nm <FT> = +24.4910 <K_d> = -6.2922\r\n",
+      "T00 ERR ...   T =   83 Omega = +18.198838472260 eV  lamdba = +68.14 nm <FT> = +24.4910 <K_d> = -6.2922\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+9    : 75.9%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   84 Omega = +18.201043123708 eV  lamdba = +68.13 nm <FT> = +24.4013 <K_d> = -6.2002\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   85 Omega = +18.406707434041 eV  lamdba = +67.37 nm <FT> = +25.1709 <K_d> = -6.7642\r\n",
+      "T00 ERR ...   T =   85 Omega = +18.406707434042 eV  lamdba = +67.37 nm <FT> = +25.1709 <K_d> = -6.7642\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   86 Omega = +18.445772781099 eV  lamdba = +67.22 nm <FT> = +25.0497 <K_d> = -6.6039\r\n",
       "T00 ERR ...    \r\n",
@@ -1978,28 +1978,28 @@
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   88 Omega = +18.575007133567 eV  lamdba = +66.76 nm <FT> = +24.8250 <K_d> = -6.2500\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   89 Omega = +18.646947170119 eV  lamdba = +66.50 nm <FT> = +25.4932 <K_d> = -6.8463\r\n",
+      "T00 ERR ...   T =   89 Omega = +18.646947170118 eV  lamdba = +66.50 nm <FT> = +25.4932 <K_d> = -6.8463\r\n",
       "T00 ERR ...            HOMO-11  -> LUMO+0    : 94.0%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   90 Omega = +18.988244029255 eV  lamdba = +65.30 nm <FT> = +25.0036 <K_d> = -6.0154\r\n",
+      "T00 ERR ...   T =   90 Omega = +18.988244029254 eV  lamdba = +65.30 nm <FT> = +25.0036 <K_d> = -6.0154\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   91 Omega = +19.006409130893 eV  lamdba = +65.24 nm <FT> = +25.1025 <K_d> = -6.0961\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   92 Omega = +19.012109497130 eV  lamdba = +65.22 nm <FT> = +25.7439 <K_d> = -6.7318\r\n",
+      "T00 ERR ...   T =   92 Omega = +19.012109497129 eV  lamdba = +65.22 nm <FT> = +25.7439 <K_d> = -6.7318\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   93 Omega = +19.214954330978 eV  lamdba = +64.53 nm <FT> = +25.8376 <K_d> = -6.6226\r\n",
+      "T00 ERR ...   T =   93 Omega = +19.214954330977 eV  lamdba = +64.53 nm <FT> = +25.8376 <K_d> = -6.6226\r\n",
       "T00 ERR ...            HOMO-5   -> LUMO+9    : 71.1%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   94 Omega = +19.358225650150 eV  lamdba = +64.06 nm <FT> = +25.4621 <K_d> = -6.1038\r\n",
+      "T00 ERR ...   T =   94 Omega = +19.358225650149 eV  lamdba = +64.06 nm <FT> = +25.4621 <K_d> = -6.1038\r\n",
       "T00 ERR ...            HOMO-8   -> LUMO+5    : 60.7%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   95 Omega = +19.516935149281 eV  lamdba = +63.53 nm <FT> = +26.2338 <K_d> = -6.7169\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   96 Omega = +19.559910452612 eV  lamdba = +63.39 nm <FT> = +26.2950 <K_d> = -6.7351\r\n",
+      "T00 ERR ...   T =   96 Omega = +19.559910452611 eV  lamdba = +63.39 nm <FT> = +26.2950 <K_d> = -6.7351\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   97 Omega = +19.772263980150 eV  lamdba = +62.71 nm <FT> = +25.6089 <K_d> = -5.8366\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   98 Omega = +19.848681272948 eV  lamdba = +62.47 nm <FT> = +26.8918 <K_d> = -7.0431\r\n",
+      "T00 ERR ...   T =   98 Omega = +19.848681272947 eV  lamdba = +62.47 nm <FT> = +26.8918 <K_d> = -7.0431\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+14   : 57.1%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   99 Omega = +19.860797635324 eV  lamdba = +62.43 nm <FT> = +26.1548 <K_d> = -6.2940\r\n",
@@ -2008,21 +2008,21 @@
       "T00 ERR ...   T =  100 Omega = +20.010629463152 eV  lamdba = +61.97 nm <FT> = +26.9445 <K_d> = -6.9339\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+13   : 87.7%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ... 2023-8-25 5:27:39 Setup Full singlet hamiltonian \r\n",
-      "T00 ERR ... 2023-8-25 5:27:39 Davidson Solver using 4 threads.\r\n",
-      "T00 ERR ... 2023-8-25 5:27:39 Tolerance : 0.0001\r\n",
-      "T00 ERR ... 2023-8-25 5:27:39 DPR Correction\r\n",
-      "T00 ERR ... 2023-8-25 5:27:39 Matrix size : 1540x1540\r\n",
-      "T00 ERR ... 2023-8-25 5:27:39 iter\tSearch Space\tNorm\r\n",
-      "T00 ERR ... 2023-8-25 5:27:39    0          200 \t 2.30e-01 \t  0.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:27:41    1          310 \t 1.39e-02 \t  0.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:27:43    2          420 \t 8.64e-04 \t 48.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:27:46    3          478 \t 6.21e-05 \t 100.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:27:46 Davidson converged after 3 iterations.\r\n",
-      "T00 ERR ... 2023-8-25 5:27:46-----------------------------------\r\n",
-      "T00 ERR ... 2023-8-25 5:27:46- Davidson ran for 7.108028466secs.\r\n",
-      "T00 ERR ... 2023-8-25 5:27:46-----------------------------------\r\n",
-      "T00 ERR ... 2023-8-25 5:27:46 Solved BSE for singlets \r\n",
+      "T00 ERR ... 2023-9-1 5:25:34 Setup Full singlet hamiltonian \r\n",
+      "T00 ERR ... 2023-9-1 5:25:34 Davidson Solver using 4 threads.\r\n",
+      "T00 ERR ... 2023-9-1 5:25:34 Tolerance : 0.0001\r\n",
+      "T00 ERR ... 2023-9-1 5:25:34 DPR Correction\r\n",
+      "T00 ERR ... 2023-9-1 5:25:34 Matrix size : 1540x1540\r\n",
+      "T00 ERR ... 2023-9-1 5:25:34 iter\tSearch Space\tNorm\r\n",
+      "T00 ERR ... 2023-9-1 5:25:34    0          200 \t 2.30e-01 \t  0.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:25:36    1          310 \t 1.39e-02 \t  0.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:25:38    2          420 \t 8.64e-04 \t 48.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:25:41    3          478 \t 6.21e-05 \t 100.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:25:41 Davidson converged after 3 iterations.\r\n",
+      "T00 ERR ... 2023-9-1 5:25:41-----------------------------------\r\n",
+      "T00 ERR ... 2023-9-1 5:25:41- Davidson ran for 7.452402322secs.\r\n",
+      "T00 ERR ... 2023-9-1 5:25:41-----------------------------------\r\n",
+      "T00 ERR ... 2023-9-1 5:25:41 Solved BSE for singlets \r\n",
       "T00 ERR ...   ====== singlet energies (eV) ====== \r\n",
       "T00 ERR ...   S =    1 Omega = +6.263423651002 eV  lamdba = +197.97 nm <FT> = +12.4758 <K_x> = +0.6208 <K_d> = -6.8331\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.7024 dy = -0.1605 dz = +0.2943 |d|^2 = +0.6057 f = +0.0929\r\n",
@@ -2033,7 +2033,7 @@
       "T00 ERR ...            HOMO-0   -> LUMO+0    : 95.1%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    3 Omega = +7.590770427166 eV  lamdba = +163.36 nm <FT> = +13.7769 <K_x> = +0.3285 <K_d> = -6.5146\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0036 dy = -0.0062 dz = +0.0118 |d|^2 = +0.0002 f = +0.0000\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0036 dy = +0.0062 dz = -0.0118 |d|^2 = +0.0002 f = +0.0000\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+1    : 96.8%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    4 Omega = +7.681559754154 eV  lamdba = +161.43 nm <FT> = +14.0648 <K_x> = +0.3745 <K_d> = -6.7578\r\n",
@@ -2041,23 +2041,23 @@
       "T00 ERR ...            HOMO-1   -> LUMO+1    : 98.5%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    5 Omega = +8.275900856601 eV  lamdba = +149.83 nm <FT> = +14.6129 <K_x> = +0.5051 <K_d> = -6.8420\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1058 dy = -0.1054 dz = +0.1973 |d|^2 = +0.0612 f = +0.0124\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1058 dy = +0.1054 dz = -0.1973 |d|^2 = +0.0612 f = +0.0124\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+0    : 95.8%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =    6 Omega = +8.358955903603 eV  lamdba = +148.34 nm <FT> = +14.5446 <K_x> = +1.0457 <K_d> = -7.2313\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +1.0896 dy = -0.2483 dz = +0.4566 |d|^2 = +1.4574 f = +0.2985\r\n",
+      "T00 ERR ...   S =    6 Omega = +8.358955903602 eV  lamdba = +148.34 nm <FT> = +14.5446 <K_x> = +1.0457 <K_d> = -7.2313\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -1.0896 dy = +0.2483 dz = -0.4566 |d|^2 = +1.4574 f = +0.2985\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+2    : 79.0%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    7 Omega = +8.565727381821 eV  lamdba = +144.76 nm <FT> = +14.5648 <K_x> = +0.8880 <K_d> = -6.8871\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0017 dy = -0.6182 dz = -0.3308 |d|^2 = +0.4916 f = +0.1032\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0017 dy = +0.6182 dz = +0.3308 |d|^2 = +0.4916 f = +0.1032\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+2    : 93.1%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =    8 Omega = +8.847610149338 eV  lamdba = +140.15 nm <FT> = +14.6677 <K_x> = +0.2891 <K_d> = -6.1092\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0001 dy = +0.0002 dz = -0.0000 |d|^2 = +0.0000 f = +0.0000\r\n",
+      "T00 ERR ...   S =    8 Omega = +8.847610149337 eV  lamdba = +140.15 nm <FT> = +14.6677 <K_x> = +0.2891 <K_d> = -6.1092\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0001 dy = -0.0002 dz = +0.0000 |d|^2 = +0.0000 f = +0.0000\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+3    : 88.7%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =    9 Omega = +9.080373076564 eV  lamdba = +136.56 nm <FT> = +15.3334 <K_x> = +0.1936 <K_d> = -6.4467\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0004 dy = +0.0001 dz = +0.0002 |d|^2 = +0.0000 f = +0.0000\r\n",
+      "T00 ERR ...   S =    9 Omega = +9.080373076563 eV  lamdba = +136.56 nm <FT> = +15.3334 <K_x> = +0.1936 <K_d> = -6.4467\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0004 dy = -0.0001 dz = -0.0002 |d|^2 = +0.0000 f = +0.0000\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+4    : 86.4%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   10 Omega = +9.305117626673 eV  lamdba = +133.26 nm <FT> = +14.8998 <K_x> = +0.1243 <K_d> = -5.7190\r\n",
@@ -2065,11 +2065,11 @@
       "T00 ERR ...            HOMO-1   -> LUMO+3    : 95.1%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   11 Omega = +9.598787335889 eV  lamdba = +129.18 nm <FT> = +16.1572 <K_x> = +0.2711 <K_d> = -6.8295\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0379 dy = +0.0409 dz = -0.0767 |d|^2 = +0.0090 f = +0.0021\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0379 dy = -0.0409 dz = +0.0767 |d|^2 = +0.0090 f = +0.0021\r\n",
       "T00 ERR ...            HOMO-3   -> LUMO+0    : 91.0%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   12 Omega = +9.705710728654 eV  lamdba = +127.76 nm <FT> = +16.2787 <K_x> = +0.3844 <K_d> = -6.9574\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0001 dy = +0.0077 dz = -0.0153 |d|^2 = +0.0003 f = +0.0001\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0001 dy = -0.0077 dz = +0.0153 |d|^2 = +0.0003 f = +0.0001\r\n",
       "T00 ERR ...            HOMO-4   -> LUMO+0    : 84.9%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   13 Omega = +9.706714569635 eV  lamdba = +127.75 nm <FT> = +15.7705 <K_x> = +0.5410 <K_d> = -6.6048\r\n",
@@ -2081,10 +2081,10 @@
       "T00 ERR ...            HOMO-5   -> LUMO+0    : 88.3%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   15 Omega = +10.345171461641 eV  lamdba = +119.86 nm <FT> = +16.9298 <K_x> = +0.3284 <K_d> = -6.9130\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0015 dy = +0.0006 dz = +0.0010 |d|^2 = +0.0000 f = +0.0000\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0015 dy = -0.0006 dz = -0.0010 |d|^2 = +0.0000 f = +0.0000\r\n",
       "T00 ERR ...            HOMO-6   -> LUMO+0    : 75.9%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   16 Omega = +10.380202448275 eV  lamdba = +119.46 nm <FT> = +16.0851 <K_x> = +0.3185 <K_d> = -6.0234\r\n",
+      "T00 ERR ...   S =   16 Omega = +10.380202448274 eV  lamdba = +119.46 nm <FT> = +16.0851 <K_x> = +0.3185 <K_d> = -6.0234\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0079 dy = -0.0072 dz = +0.0134 |d|^2 = +0.0003 f = +0.0001\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+5    : 91.4%\r\n",
       "T00 ERR ... \r\n",
@@ -2097,7 +2097,7 @@
       "T00 ERR ...            HOMO-1   -> LUMO+5    : 96.8%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   19 Omega = +11.006265568913 eV  lamdba = +112.66 nm <FT> = +17.2087 <K_x> = +1.1841 <K_d> = -7.3866\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0036 dy = +0.8918 dz = +0.4769 |d|^2 = +1.0228 f = +0.2758\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0036 dy = -0.8918 dz = -0.4769 |d|^2 = +1.0228 f = +0.2758\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+1    : 86.7%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   20 Omega = +11.155437435172 eV  lamdba = +111.16 nm <FT> = +16.8796 <K_x> = +0.1941 <K_d> = -5.9183\r\n",
@@ -2105,57 +2105,57 @@
       "T00 ERR ...            HOMO-0   -> LUMO+6    : 87.6%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   21 Omega = +11.354888643566 eV  lamdba = +109.20 nm <FT> = +18.0610 <K_x> = +0.4008 <K_d> = -7.1069\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0002 dy = +0.0015 dz = +0.0008 |d|^2 = +0.0000 f = +0.0000\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0002 dy = -0.0015 dz = -0.0008 |d|^2 = +0.0000 f = +0.0000\r\n",
       "T00 ERR ...            HOMO-3   -> LUMO+2    : 76.9%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   22 Omega = +11.437094056819 eV  lamdba = +108.42 nm <FT> = +17.2404 <K_x> = +0.3927 <K_d> = -6.1960\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0001 dy = -0.0006 dz = -0.0005 |d|^2 = +0.0000 f = +0.0000\r\n",
+      "T00 ERR ...   S =   22 Omega = +11.437094056818 eV  lamdba = +108.42 nm <FT> = +17.2404 <K_x> = +0.3927 <K_d> = -6.1960\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0001 dy = +0.0006 dz = +0.0005 |d|^2 = +0.0000 f = +0.0000\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+7    : 75.6%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   23 Omega = +11.638173234495 eV  lamdba = +106.55 nm <FT> = +17.8946 <K_x> = +0.3355 <K_d> = -6.5919\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0045 dy = -0.0005 dz = +0.0022 |d|^2 = +0.0000 f = +0.0000\r\n",
       "T00 ERR ...            HOMO-5   -> LUMO+1    : 91.4%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   24 Omega = +11.732444595896 eV  lamdba = +105.69 nm <FT> = +17.2225 <K_x> = +0.2548 <K_d> = -5.7449\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0081 dy = -0.0068 dz = +0.0127 |d|^2 = +0.0003 f = +0.0001\r\n",
+      "T00 ERR ...   S =   24 Omega = +11.732444595897 eV  lamdba = +105.69 nm <FT> = +17.2225 <K_x> = +0.2548 <K_d> = -5.7449\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0081 dy = +0.0068 dz = -0.0127 |d|^2 = +0.0003 f = +0.0001\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+6    : 73.0%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   25 Omega = +11.734880568887 eV  lamdba = +105.67 nm <FT> = +18.1891 <K_x> = +0.4068 <K_d> = -6.8610\r\n",
+      "T00 ERR ...   S =   25 Omega = +11.734880568886 eV  lamdba = +105.67 nm <FT> = +18.1891 <K_x> = +0.4068 <K_d> = -6.8610\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0919 dy = -0.0852 dz = +0.1709 |d|^2 = +0.0449 f = +0.0129\r\n",
       "T00 ERR ...            HOMO-4   -> LUMO+2    : 74.3%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   26 Omega = +11.995510740547 eV  lamdba = +103.37 nm <FT> = +17.5211 <K_x> = +0.2257 <K_d> = -5.7513\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0826 dy = -0.0710 dz = +0.1572 |d|^2 = +0.0366 f = +0.0107\r\n",
+      "T00 ERR ...   S =   26 Omega = +11.995510740546 eV  lamdba = +103.37 nm <FT> = +17.5211 <K_x> = +0.2257 <K_d> = -5.7513\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0826 dy = +0.0710 dz = -0.1572 |d|^2 = +0.0366 f = +0.0107\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+7    : 86.6%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   27 Omega = +12.032056653076 eV  lamdba = +103.06 nm <FT> = +18.3251 <K_x> = +0.8029 <K_d> = -7.0959\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0071 dy = +0.1867 dz = +0.0851 |d|^2 = +0.0421 f = +0.0124\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0071 dy = -0.1867 dz = -0.0851 |d|^2 = +0.0421 f = +0.0124\r\n",
       "T00 ERR ...            HOMO-5   -> LUMO+2    : 88.2%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   28 Omega = +12.050707029808 eV  lamdba = +102.90 nm <FT> = +17.9128 <K_x> = +0.3947 <K_d> = -6.2568\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0545 dy = +0.0129 dz = -0.0233 |d|^2 = +0.0037 f = +0.0011\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0545 dy = -0.0129 dz = +0.0233 |d|^2 = +0.0037 f = +0.0011\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+3    : 58.2%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   29 Omega = +12.371078112667 eV  lamdba = +100.23 nm <FT> = +18.1242 <K_x> = +0.3464 <K_d> = -6.0996\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.3708 dy = +0.0844 dz = -0.1555 |d|^2 = +0.1688 f = +0.0511\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.3708 dy = -0.0844 dz = +0.1555 |d|^2 = +0.1688 f = +0.0511\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   30 Omega = +12.410152042692 eV  lamdba = +99.92 nm <FT> = +18.4759 <K_x> = +0.3072 <K_d> = -6.3729\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0012 dy = -0.1348 dz = -0.0727 |d|^2 = +0.0235 f = +0.0071\r\n",
       "T00 ERR ...            HOMO-3   -> LUMO+1    : 90.3%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   31 Omega = +12.529724263560 eV  lamdba = +98.96 nm <FT> = +19.0212 <K_x> = +0.2823 <K_d> = -6.7738\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0321 dy = +0.0293 dz = -0.0569 |d|^2 = +0.0051 f = +0.0016\r\n",
+      "T00 ERR ...   S =   31 Omega = +12.529724263559 eV  lamdba = +98.96 nm <FT> = +19.0212 <K_x> = +0.2823 <K_d> = -6.7738\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0321 dy = -0.0293 dz = +0.0569 |d|^2 = +0.0051 f = +0.0016\r\n",
       "T00 ERR ...            HOMO-6   -> LUMO+2    : 83.2%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   32 Omega = +13.031157884288 eV  lamdba = +95.16 nm <FT> = +19.0116 <K_x> = +0.5672 <K_d> = -6.5476\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.8987 dy = +0.2055 dz = -0.3772 |d|^2 = +0.9922 f = +0.3168\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.8987 dy = -0.2055 dz = +0.3772 |d|^2 = +0.9922 f = +0.3168\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   33 Omega = +13.196624088841 eV  lamdba = +93.96 nm <FT> = +19.0341 <K_x> = +0.2796 <K_d> = -6.1171\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0510 dy = +0.0297 dz = -0.0701 |d|^2 = +0.0084 f = +0.0027\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0510 dy = -0.0297 dz = +0.0701 |d|^2 = +0.0084 f = +0.0027\r\n",
       "T00 ERR ...            HOMO-5   -> LUMO+3    : 66.6%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   34 Omega = +13.218258725211 eV  lamdba = +93.81 nm <FT> = +19.1141 <K_x> = +0.9014 <K_d> = -6.7973\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.8633 dy = -0.1979 dz = +0.3641 |d|^2 = +0.9170 f = +0.2970\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.8633 dy = +0.1979 dz = -0.3641 |d|^2 = +0.9170 f = +0.2970\r\n",
       "T00 ERR ...            HOMO-6   -> LUMO+1    : 51.5%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   35 Omega = +13.457047828837 eV  lamdba = +92.15 nm <FT> = +19.4582 <K_x> = +0.2947 <K_d> = -6.2959\r\n",
@@ -2163,10 +2163,10 @@
       "T00 ERR ...            HOMO-5   -> LUMO+4    : 52.2%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   36 Omega = +13.490151810181 eV  lamdba = +91.92 nm <FT> = +19.6582 <K_x> = +0.3693 <K_d> = -6.5374\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0000 dy = +0.0001 dz = +0.0003 |d|^2 = +0.0000 f = +0.0000\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0000 dy = -0.0001 dz = -0.0003 |d|^2 = +0.0000 f = +0.0000\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+8    : 98.1%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   37 Omega = +13.528015334159 eV  lamdba = +91.66 nm <FT> = +19.2255 <K_x> = +0.4881 <K_d> = -6.1857\r\n",
+      "T00 ERR ...   S =   37 Omega = +13.528015334160 eV  lamdba = +91.66 nm <FT> = +19.2255 <K_x> = +0.4881 <K_d> = -6.1857\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0010 dy = +0.1556 dz = +0.0833 |d|^2 = +0.0312 f = +0.0103\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+5    : 50.2%\r\n",
       "T00 ERR ... \r\n",
@@ -2175,30 +2175,30 @@
       "T00 ERR ...            HOMO-3   -> LUMO+3    : 90.9%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   39 Omega = +13.696396050091 eV  lamdba = +90.53 nm <FT> = +19.8132 <K_x> = +0.4023 <K_d> = -6.5191\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1061 dy = -0.0964 dz = +0.1916 |d|^2 = +0.0573 f = +0.0192\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1061 dy = +0.0964 dz = -0.1916 |d|^2 = +0.0573 f = +0.0192\r\n",
       "T00 ERR ...            HOMO-7   -> LUMO+0    : 76.8%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   40 Omega = +13.814789502945 eV  lamdba = +89.76 nm <FT> = +19.2527 <K_x> = +0.3399 <K_d> = -5.7778\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0019 dy = -0.1569 dz = -0.0832 |d|^2 = +0.0316 f = +0.0107\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0019 dy = +0.1569 dz = +0.0832 |d|^2 = +0.0316 f = +0.0107\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   41 Omega = +13.838303499684 eV  lamdba = +89.61 nm <FT> = +19.8423 <K_x> = +0.2382 <K_d> = -6.2422\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0081 dy = -0.0045 dz = -0.0224 |d|^2 = +0.0006 f = +0.0002\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0081 dy = +0.0045 dz = +0.0224 |d|^2 = +0.0006 f = +0.0002\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+8    : 84.1%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   42 Omega = +14.107197557260 eV  lamdba = +87.90 nm <FT> = +20.0059 <K_x> = +0.5217 <K_d> = -6.4204\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.9796 dy = -0.2243 dz = +0.4116 |d|^2 = +1.1793 f = +0.4076\r\n",
+      "T00 ERR ...   S =   42 Omega = +14.107197557259 eV  lamdba = +87.90 nm <FT> = +20.0059 <K_x> = +0.5217 <K_d> = -6.4204\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.9796 dy = +0.2243 dz = -0.4116 |d|^2 = +1.1793 f = +0.4076\r\n",
       "T00 ERR ...            HOMO-3   -> LUMO+4    : 88.7%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   43 Omega = +14.229723389708 eV  lamdba = +87.14 nm <FT> = +20.1729 <K_x> = +0.7097 <K_d> = -6.6528\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0036 dy = +0.9747 dz = +0.5200 |d|^2 = +1.2205 f = +0.4255\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0036 dy = -0.9747 dz = -0.5200 |d|^2 = +1.2205 f = +0.4255\r\n",
       "T00 ERR ...            HOMO-4   -> LUMO+4    : 81.0%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   44 Omega = +14.400741691281 eV  lamdba = +86.11 nm <FT> = +20.3325 <K_x> = +0.9191 <K_d> = -6.8508\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0058 dy = -1.3423 dz = -0.7193 |d|^2 = +2.3193 f = +0.8183\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0058 dy = +1.3423 dz = +0.7193 |d|^2 = +2.3193 f = +0.8183\r\n",
       "T00 ERR ...            HOMO-6   -> LUMO+3    : 68.0%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   45 Omega = +14.597323063059 eV  lamdba = +84.95 nm <FT> = +19.8760 <K_x> = +0.2609 <K_d> = -5.5396\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0022 dy = -0.3782 dz = -0.2029 |d|^2 = +0.1842 f = +0.0659\r\n",
+      "T00 ERR ...   S =   45 Omega = +14.597323063060 eV  lamdba = +84.95 nm <FT> = +19.8760 <K_x> = +0.2609 <K_d> = -5.5396\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0022 dy = +0.3782 dz = +0.2029 |d|^2 = +0.1842 f = +0.0659\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+6    : 76.0%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   46 Omega = +14.644745879643 eV  lamdba = +84.67 nm <FT> = +20.8299 <K_x> = +0.3044 <K_d> = -6.4895\r\n",
@@ -2214,7 +2214,7 @@
       "T00 ERR ...            HOMO-2   -> LUMO+7    : 88.7%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   49 Omega = +14.806593903101 eV  lamdba = +83.75 nm <FT> = +20.3404 <K_x> = +0.1638 <K_d> = -5.6977\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0198 dy = -0.0152 dz = +0.0035 |d|^2 = +0.0006 f = +0.0002\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0198 dy = +0.0152 dz = -0.0035 |d|^2 = +0.0006 f = +0.0002\r\n",
       "T00 ERR ...            HOMO-5   -> LUMO+5    : 90.4%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   50 Omega = +14.931630723562 eV  lamdba = +83.05 nm <FT> = +21.0548 <K_x> = +0.4280 <K_d> = -6.5512\r\n",
@@ -2229,8 +2229,8 @@
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.4825 dy = -0.1098 dz = +0.2025 |d|^2 = +0.2859 f = +0.1067\r\n",
       "T00 ERR ...            HOMO-4   -> LUMO+5    : 94.7%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   53 Omega = +15.353381070590 eV  lamdba = +80.76 nm <FT> = +21.3474 <K_x> = +0.4780 <K_d> = -6.4720\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1454 dy = -0.1438 dz = +0.2680 |d|^2 = +0.1137 f = +0.0428\r\n",
+      "T00 ERR ...   S =   53 Omega = +15.353381070589 eV  lamdba = +80.76 nm <FT> = +21.3474 <K_x> = +0.4780 <K_d> = -6.4720\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1454 dy = +0.1438 dz = -0.2680 |d|^2 = +0.1137 f = +0.0428\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+9    : 71.0%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   54 Omega = +15.389211815204 eV  lamdba = +80.58 nm <FT> = +21.6996 <K_x> = +0.2628 <K_d> = -6.5732\r\n",
@@ -2238,66 +2238,66 @@
       "T00 ERR ...            HOMO-7   -> LUMO+2    : 80.1%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   55 Omega = +15.489270308202 eV  lamdba = +80.06 nm <FT> = +21.4245 <K_x> = +0.8508 <K_d> = -6.7859\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0049 dy = -1.2911 dz = -0.6897 |d|^2 = +2.1426 f = +0.8131\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0049 dy = +1.2911 dz = +0.6897 |d|^2 = +2.1426 f = +0.8131\r\n",
       "T00 ERR ...            HOMO-3   -> LUMO+6    : 81.0%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   56 Omega = +15.635680589537 eV  lamdba = +79.31 nm <FT> = +21.3143 <K_x> = +0.1649 <K_d> = -5.8436\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0108 dy = -0.0152 dz = -0.0143 |d|^2 = +0.0006 f = +0.0002\r\n",
       "T00 ERR ...            HOMO-5   -> LUMO+6    : 53.1%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   57 Omega = +15.767401978126 eV  lamdba = +78.64 nm <FT> = +21.5448 <K_x> = +0.4577 <K_d> = -6.2352\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0245 dy = -0.0005 dz = -0.0136 |d|^2 = +0.0008 f = +0.0003\r\n",
+      "T00 ERR ...   S =   57 Omega = +15.767401978125 eV  lamdba = +78.64 nm <FT> = +21.5448 <K_x> = +0.4577 <K_d> = -6.2352\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0245 dy = +0.0005 dz = +0.0136 |d|^2 = +0.0008 f = +0.0003\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+9    : 61.0%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   58 Omega = +15.834088721771 eV  lamdba = +78.31 nm <FT> = +21.5459 <K_x> = +0.6456 <K_d> = -6.3574\r\n",
+      "T00 ERR ...   S =   58 Omega = +15.834088721772 eV  lamdba = +78.31 nm <FT> = +21.5459 <K_x> = +0.6456 <K_d> = -6.3574\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.5748 dy = +0.1298 dz = -0.2398 |d|^2 = +0.4047 f = +0.1570\r\n",
       "T00 ERR ...            HOMO-4   -> LUMO+6    : 70.9%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   59 Omega = +15.979461296500 eV  lamdba = +77.60 nm <FT> = +21.3088 <K_x> = +0.2473 <K_d> = -5.5766\r\n",
+      "T00 ERR ...   S =   59 Omega = +15.979461296499 eV  lamdba = +77.60 nm <FT> = +21.3088 <K_x> = +0.2473 <K_d> = -5.5766\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1045 dy = -0.0888 dz = +0.2123 |d|^2 = +0.0639 f = +0.0250\r\n",
       "T00 ERR ...            HOMO-5   -> LUMO+7    : 90.1%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   60 Omega = +16.182863123889 eV  lamdba = +76.62 nm <FT> = +22.0596 <K_x> = +0.7986 <K_d> = -6.6753\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1710 dy = +0.0370 dz = -0.0697 |d|^2 = +0.0355 f = +0.0141\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1710 dy = -0.0370 dz = +0.0697 |d|^2 = +0.0355 f = +0.0141\r\n",
       "T00 ERR ...            HOMO-3   -> LUMO+7    : 54.8%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   61 Omega = +16.228828115495 eV  lamdba = +76.41 nm <FT> = +22.0371 <K_x> = +0.3747 <K_d> = -6.1830\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0010 dy = -0.0826 dz = -0.0465 |d|^2 = +0.0090 f = +0.0036\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0010 dy = +0.0826 dz = +0.0465 |d|^2 = +0.0090 f = +0.0036\r\n",
       "T00 ERR ...            HOMO-7   -> LUMO+1    : 77.7%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   62 Omega = +16.245587424441 eV  lamdba = +76.33 nm <FT> = +21.7580 <K_x> = +0.5016 <K_d> = -6.0140\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1817 dy = +0.0432 dz = -0.0771 |d|^2 = +0.0408 f = +0.0163\r\n",
+      "T00 ERR ...   S =   62 Omega = +16.245587424440 eV  lamdba = +76.33 nm <FT> = +21.7580 <K_x> = +0.5016 <K_d> = -6.0140\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1817 dy = -0.0432 dz = +0.0771 |d|^2 = +0.0408 f = +0.0163\r\n",
       "T00 ERR ...            HOMO-6   -> LUMO+5    : 66.0%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   63 Omega = +16.278081451858 eV  lamdba = +76.18 nm <FT> = +22.0075 <K_x> = +0.5924 <K_d> = -6.3218\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0045 dy = -0.7977 dz = -0.4232 |d|^2 = +0.8154 f = +0.3252\r\n",
       "T00 ERR ...            HOMO-4   -> LUMO+7    : 58.2%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   64 Omega = +16.682082184781 eV  lamdba = +74.33 nm <FT> = +22.9054 <K_x> = +0.4007 <K_d> = -6.6240\r\n",
+      "T00 ERR ...   S =   64 Omega = +16.682082184780 eV  lamdba = +74.33 nm <FT> = +22.9054 <K_x> = +0.4007 <K_d> = -6.6240\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0006 dy = -0.0002 dz = -0.0007 |d|^2 = +0.0000 f = +0.0000\r\n",
       "T00 ERR ...            HOMO-8   -> LUMO+2    : 96.4%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   65 Omega = +16.792823453935 eV  lamdba = +73.84 nm <FT> = +22.2099 <K_x> = +0.2556 <K_d> = -5.6726\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.7393 dy = +0.1693 dz = -0.3095 |d|^2 = +0.6710 f = +0.2761\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.7393 dy = -0.1693 dz = +0.3095 |d|^2 = +0.6710 f = +0.2761\r\n",
       "T00 ERR ...            HOMO-6   -> LUMO+6    : 80.9%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   66 Omega = +16.955386049351 eV  lamdba = +73.13 nm <FT> = +22.6553 <K_x> = +0.3785 <K_d> = -6.0784\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0016 dy = +0.0297 dz = +0.0164 |d|^2 = +0.0012 f = +0.0005\r\n",
+      "T00 ERR ...   S =   66 Omega = +16.955386049350 eV  lamdba = +73.13 nm <FT> = +22.6553 <K_x> = +0.3785 <K_d> = -6.0784\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0016 dy = -0.0297 dz = -0.0164 |d|^2 = +0.0012 f = +0.0005\r\n",
       "T00 ERR ...            HOMO-6   -> LUMO+7    : 64.4%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   67 Omega = +16.973898716271 eV  lamdba = +73.05 nm <FT> = +22.7832 <K_x> = +0.5101 <K_d> = -6.3193\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.6473 dy = -0.1472 dz = +0.2702 |d|^2 = +0.5137 f = +0.2136\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.6473 dy = +0.1472 dz = -0.2702 |d|^2 = +0.5137 f = +0.2136\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+8    : 59.0%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   68 Omega = +17.207005664713 eV  lamdba = +72.06 nm <FT> = +23.0521 <K_x> = +0.4690 <K_d> = -6.3142\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0013 dy = +0.0582 dz = +0.0332 |d|^2 = +0.0045 f = +0.0019\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0013 dy = -0.0582 dz = -0.0332 |d|^2 = +0.0045 f = +0.0019\r\n",
       "T00 ERR ...            HOMO-8   -> LUMO+1    : 76.7%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   69 Omega = +17.284934242964 eV  lamdba = +71.74 nm <FT> = +23.2221 <K_x> = +0.9927 <K_d> = -6.9299\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1774 dy = -0.1777 dz = +0.3373 |d|^2 = +0.1768 f = +0.0749\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1774 dy = +0.1777 dz = -0.3373 |d|^2 = +0.1768 f = +0.0749\r\n",
       "T00 ERR ...            HOMO-9   -> LUMO+2    : 72.3%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   70 Omega = +17.334356736327 eV  lamdba = +71.53 nm <FT> = +23.6184 <K_x> = +0.2016 <K_d> = -6.4856\r\n",
+      "T00 ERR ...   S =   70 Omega = +17.334356736326 eV  lamdba = +71.53 nm <FT> = +23.6184 <K_x> = +0.2016 <K_d> = -6.4856\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0003 dy = +0.0004 dz = -0.0006 |d|^2 = +0.0000 f = +0.0000\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+10   : 97.2%\r\n",
       "T00 ERR ... \r\n",
@@ -2306,27 +2306,27 @@
       "T00 ERR ...            HOMO-7   -> LUMO+3    : 76.2%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   72 Omega = +17.506559564602 eV  lamdba = +70.83 nm <FT> = +23.4276 <K_x> = +0.5777 <K_d> = -6.4987\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.6554 dy = -0.1498 dz = +0.2747 |d|^2 = +0.5274 f = +0.2262\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.6554 dy = +0.1498 dz = -0.2747 |d|^2 = +0.5274 f = +0.2262\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   73 Omega = +17.658448328796 eV  lamdba = +70.22 nm <FT> = +23.9655 <K_x> = +0.4733 <K_d> = -6.7804\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0208 dy = -0.0073 dz = +0.0351 |d|^2 = +0.0017 f = +0.0007\r\n",
       "T00 ERR ...            HOMO-5   -> LUMO+8    : 67.2%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   74 Omega = +17.832222921434 eV  lamdba = +69.54 nm <FT> = +23.8664 <K_x> = +1.1237 <K_d> = -7.1579\r\n",
+      "T00 ERR ...   S =   74 Omega = +17.832222921435 eV  lamdba = +69.54 nm <FT> = +23.8664 <K_x> = +1.1237 <K_d> = -7.1579\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.4499 dy = +0.4506 dz = -0.8353 |d|^2 = +1.1032 f = +0.4820\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+10   : 64.2%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   75 Omega = +18.021387353090 eV  lamdba = +68.81 nm <FT> = +23.8688 <K_x> = +1.1177 <K_d> = -6.9651\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +1.0245 dy = -0.2335 dz = +0.4279 |d|^2 = +1.2872 f = +0.5683\r\n",
+      "T00 ERR ...   S =   75 Omega = +18.021387353089 eV  lamdba = +68.81 nm <FT> = +23.8688 <K_x> = +1.1177 <K_d> = -6.9651\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -1.0245 dy = +0.2335 dz = -0.4279 |d|^2 = +1.2872 f = +0.5683\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   76 Omega = +18.126425189453 eV  lamdba = +68.41 nm <FT> = +24.4263 <K_x> = +0.5427 <K_d> = -6.8426\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0043 dy = +0.6951 dz = +0.3712 |d|^2 = +0.6209 f = +0.2758\r\n",
+      "T00 ERR ...   S =   76 Omega = +18.126425189454 eV  lamdba = +68.41 nm <FT> = +24.4263 <K_x> = +0.5427 <K_d> = -6.8426\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0043 dy = -0.6951 dz = -0.3712 |d|^2 = +0.6209 f = +0.2758\r\n",
       "T00 ERR ...            HOMO-4   -> LUMO+8    : 74.0%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   77 Omega = +18.280564384457 eV  lamdba = +67.83 nm <FT> = +24.1717 <K_x> = +0.5311 <K_d> = -6.4223\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1432 dy = -0.0751 dz = +0.1472 |d|^2 = +0.0478 f = +0.0214\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1432 dy = +0.0751 dz = -0.1472 |d|^2 = +0.0478 f = +0.0214\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   78 Omega = +18.283982068773 eV  lamdba = +67.82 nm <FT> = +24.4067 <K_x> = +0.2314 <K_d> = -6.3541\r\n",
+      "T00 ERR ...   S =   78 Omega = +18.283982068774 eV  lamdba = +67.82 nm <FT> = +24.4067 <K_x> = +0.2314 <K_d> = -6.3541\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1858 dy = -0.1062 dz = +0.2215 |d|^2 = +0.0949 f = +0.0425\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+11   : 73.1%\r\n",
       "T00 ERR ... \r\n",
@@ -2334,15 +2334,15 @@
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1408 dy = +0.0312 dz = -0.0596 |d|^2 = +0.0243 f = +0.0110\r\n",
       "T00 ERR ...            HOMO-8   -> LUMO+3    : 66.3%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   80 Omega = +18.501034292141 eV  lamdba = +67.02 nm <FT> = +24.0064 <K_x> = +0.3439 <K_d> = -5.8493\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0023 dy = +0.0564 dz = +0.0289 |d|^2 = +0.0040 f = +0.0018\r\n",
+      "T00 ERR ...   S =   80 Omega = +18.501034292140 eV  lamdba = +67.02 nm <FT> = +24.0064 <K_x> = +0.3439 <K_d> = -5.8493\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0023 dy = -0.0564 dz = -0.0289 |d|^2 = +0.0040 f = +0.0018\r\n",
       "T00 ERR ...            HOMO-9   -> LUMO+3    : 76.8%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   81 Omega = +18.554177290447 eV  lamdba = +66.83 nm <FT> = +24.8994 <K_x> = +0.2396 <K_d> = -6.5848\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0004 dy = +0.0007 dz = -0.0015 |d|^2 = +0.0000 f = +0.0000\r\n",
+      "T00 ERR ...   S =   81 Omega = +18.554177290450 eV  lamdba = +66.83 nm <FT> = +24.8994 <K_x> = +0.2396 <K_d> = -6.5848\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0004 dy = -0.0007 dz = +0.0015 |d|^2 = +0.0000 f = +0.0000\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+11   : 95.0%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   82 Omega = +18.557197978773 eV  lamdba = +66.82 nm <FT> = +24.3735 <K_x> = +0.2901 <K_d> = -6.1064\r\n",
+      "T00 ERR ...   S =   82 Omega = +18.557197978771 eV  lamdba = +66.82 nm <FT> = +24.3735 <K_x> = +0.2901 <K_d> = -6.1064\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0010 dy = +0.0364 dz = +0.0211 |d|^2 = +0.0018 f = +0.0008\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+9    : 75.4%\r\n",
       "T00 ERR ... \r\n",
@@ -2354,71 +2354,71 @@
       "T00 ERR ...            HOMO-8   -> LUMO+4    : 81.4%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   85 Omega = +19.036341604843 eV  lamdba = +65.14 nm <FT> = +24.5137 <K_x> = +0.2324 <K_d> = -5.7097\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0018 dy = -0.4329 dz = -0.2321 |d|^2 = +0.2413 f = +0.1125\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0018 dy = +0.4329 dz = +0.2321 |d|^2 = +0.2413 f = +0.1125\r\n",
       "T00 ERR ...            HOMO-7   -> LUMO+5    : 68.3%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   86 Omega = +19.337643363604 eV  lamdba = +64.12 nm <FT> = +25.6226 <K_x> = +0.7317 <K_d> = -7.0166\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0459 dy = +0.0446 dz = -0.0845 |d|^2 = +0.0112 f = +0.0053\r\n",
+      "T00 ERR ...   S =   86 Omega = +19.337643363603 eV  lamdba = +64.12 nm <FT> = +25.6226 <K_x> = +0.7317 <K_d> = -7.0166\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0459 dy = -0.0446 dz = +0.0845 |d|^2 = +0.0112 f = +0.0053\r\n",
       "T00 ERR ...            HOMO-11  -> LUMO+0    : 97.3%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   87 Omega = +19.375432848466 eV  lamdba = +64.00 nm <FT> = +24.9603 <K_x> = +0.5194 <K_d> = -6.1043\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0009 dy = +0.2406 dz = +0.1288 |d|^2 = +0.0745 f = +0.0354\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   88 Omega = +19.387411690275 eV  lamdba = +63.96 nm <FT> = +25.4776 <K_x> = +1.0199 <K_d> = -7.1101\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0008 dy = -0.0020 dz = -0.0015 |d|^2 = +0.0000 f = +0.0000\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0008 dy = +0.0020 dz = +0.0015 |d|^2 = +0.0000 f = +0.0000\r\n",
       "T00 ERR ...            HOMO-10  -> LUMO+0    : 94.7%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   89 Omega = +19.429249581684 eV  lamdba = +63.82 nm <FT> = +25.0586 <K_x> = +0.5572 <K_d> = -6.1865\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0018 dy = +0.5711 dz = +0.3054 |d|^2 = +0.4194 f = +0.1996\r\n",
       "T00 ERR ...            HOMO-7   -> LUMO+6    : 72.4%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   90 Omega = +19.600799803956 eV  lamdba = +63.26 nm <FT> = +25.6622 <K_x> = +0.2669 <K_d> = -6.3282\r\n",
+      "T00 ERR ...   S =   90 Omega = +19.600799803954 eV  lamdba = +63.26 nm <FT> = +25.6622 <K_x> = +0.2669 <K_d> = -6.3282\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0111 dy = +0.0007 dz = +0.0061 |d|^2 = +0.0002 f = +0.0001\r\n",
       "T00 ERR ...            HOMO-5   -> LUMO+9    : 88.5%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   91 Omega = +19.738325317149 eV  lamdba = +62.82 nm <FT> = +25.5643 <K_x> = +0.5672 <K_d> = -6.3932\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.4868 dy = +0.1108 dz = -0.2045 |d|^2 = +0.2911 f = +0.1408\r\n",
+      "T00 ERR ...   S =   91 Omega = +19.738325317148 eV  lamdba = +62.82 nm <FT> = +25.5643 <K_x> = +0.5672 <K_d> = -6.3932\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.4868 dy = -0.1108 dz = +0.2045 |d|^2 = +0.2911 f = +0.1408\r\n",
       "T00 ERR ...            HOMO-7   -> LUMO+7    : 53.0%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   92 Omega = +19.948589094459 eV  lamdba = +62.16 nm <FT> = +25.8196 <K_x> = +0.3256 <K_d> = -6.1965\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0016 dy = +0.0203 dz = +0.0099 |d|^2 = +0.0005 f = +0.0002\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0016 dy = -0.0203 dz = -0.0099 |d|^2 = +0.0005 f = +0.0002\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+12   : 56.7%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   93 Omega = +19.983406443167 eV  lamdba = +62.05 nm <FT> = +25.5231 <K_x> = +0.2049 <K_d> = -5.7447\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1086 dy = -0.0238 dz = +0.0461 |d|^2 = +0.0145 f = +0.0071\r\n",
       "T00 ERR ...            HOMO-9   -> LUMO+5    : 59.3%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   94 Omega = +20.079008421051 eV  lamdba = +61.76 nm <FT> = +25.9249 <K_x> = +0.3583 <K_d> = -6.2042\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0073 dy = +0.3723 dz = +0.2028 |d|^2 = +0.1798 f = +0.0885\r\n",
+      "T00 ERR ...   S =   94 Omega = +20.079008421050 eV  lamdba = +61.76 nm <FT> = +25.9249 <K_x> = +0.3583 <K_d> = -6.2042\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0073 dy = -0.3723 dz = -0.2028 |d|^2 = +0.1798 f = +0.0885\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   95 Omega = +20.083646573409 eV  lamdba = +61.74 nm <FT> = +26.4328 <K_x> = +0.4891 <K_d> = -6.8382\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.3755 dy = +0.0915 dz = -0.1542 |d|^2 = +0.1732 f = +0.0852\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.3755 dy = -0.0915 dz = +0.1542 |d|^2 = +0.1732 f = +0.0852\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+10   : 70.4%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   96 Omega = +20.202989692084 eV  lamdba = +61.38 nm <FT> = +26.1553 <K_x> = +0.5266 <K_d> = -6.4789\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0391 dy = +0.0095 dz = -0.0164 |d|^2 = +0.0019 f = +0.0009\r\n",
+      "T00 ERR ...   S =   96 Omega = +20.202989692083 eV  lamdba = +61.38 nm <FT> = +26.1553 <K_x> = +0.5266 <K_d> = -6.4789\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0391 dy = -0.0095 dz = +0.0164 |d|^2 = +0.0019 f = +0.0009\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   97 Omega = +20.419705422125 eV  lamdba = +60.73 nm <FT> = +26.7498 <K_x> = +0.3174 <K_d> = -6.6475\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1117 dy = -0.1102 dz = +0.2056 |d|^2 = +0.0669 f = +0.0335\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1117 dy = +0.1102 dz = -0.2056 |d|^2 = +0.0669 f = +0.0335\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+13   : 95.8%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   98 Omega = +20.509800195900 eV  lamdba = +60.46 nm <FT> = +26.0093 <K_x> = +0.6194 <K_d> = -6.1189\r\n",
+      "T00 ERR ...   S =   98 Omega = +20.509800195899 eV  lamdba = +60.46 nm <FT> = +26.0093 <K_x> = +0.6194 <K_d> = -6.1189\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0025 dy = -0.6932 dz = -0.3714 |d|^2 = +0.6185 f = +0.3108\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   99 Omega = +20.515415611502 eV  lamdba = +60.44 nm <FT> = +26.4548 <K_x> = +0.1619 <K_d> = -6.1013\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0009 dy = +0.0209 dz = +0.0117 |d|^2 = +0.0006 f = +0.0003\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0009 dy = -0.0209 dz = -0.0117 |d|^2 = +0.0006 f = +0.0003\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+13   : 82.0%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =  100 Omega = +20.593706385430 eV  lamdba = +60.21 nm <FT> = +26.6946 <K_x> = +0.6498 <K_d> = -6.7507\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1239 dy = -0.0289 dz = +0.0513 |d|^2 = +0.0188 f = +0.0095\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1239 dy = +0.0289 dz = -0.0513 |d|^2 = +0.0188 f = +0.0095\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+12   : 69.3%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:27:46 BSE calculation took 14.063429654 seconds.\r\n",
-      "T00 ERR ... 2023-8-25 5:27:46 GWBSE calculation finished \r\n",
+      "T00 ERR ... 2023-9-1 5:25:41 BSE calculation took 14.709379469 seconds.\r\n",
+      "T00 ERR ... 2023-9-1 5:25:41 GWBSE calculation finished \r\n",
       "T00 ERR ... Filter overlap not used in first iteration as it needs a reference state\r\n",
       "T00 ERR ... No State found by tracker using last state: s1\r\n",
-      "T00 ERR ... 2023-8-25 5:27:46 Evaluating staticregion 1\r\n",
-      "T00 ERR ... 2023-8-25 5:27:46 Writing checkpoint to checkpoint_iter_1.hdf5\r\n",
+      "T00 ERR ... 2023-9-1 5:25:41 Evaluating staticregion 1\r\n",
+      "T00 ERR ... 2023-9-1 5:25:41 Writing checkpoint to checkpoint_iter_1.hdf5\r\n",
       "T00 ERR ... Next State is: s1\r\n",
       "T00 ERR ... Reporting job results\r\n",
       "\r\n",
@@ -2429,14 +2429,14 @@
       "T00 ERR ...  Regions created\r\n",
       "T00 ERR ... Id: 0 type: qmregion size: 1 charge[e]= 0\r\n",
       "T00 ERR ... Id: 1 type: staticregion size: 328 charge[e]= -7.26640969617e-14\r\n",
-      "T00 ERR ... 2023-8-25 5:27:46 Writing jobtopology to QMMM/frame_10000/job_1_static/regions.pdb\r\n",
-      "T00 ERR ... 2023-8-25 5:27:46 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n",
-      "T00 ERR ... 2023-8-25 5:27:46 --Inter Region SCF Iteration 1 of 1\r\n",
-      "T00 ERR ... 2023-8-25 5:27:46 Evaluating qmregion 0\r\n",
-      "T00 ERR ... 2023-8-25 5:27:46 Evaluating interaction between qmregion 0 and staticregion 1\r\n",
+      "T00 ERR ... 2023-9-1 5:25:41 Writing jobtopology to QMMM/frame_10000/job_1_static/regions.pdb\r\n",
+      "T00 ERR ... 2023-9-1 5:25:41 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n",
+      "T00 ERR ... 2023-9-1 5:25:41 --Inter Region SCF Iteration 1 of 1\r\n",
+      "T00 ERR ... 2023-9-1 5:25:41 Evaluating qmregion 0\r\n",
+      "T00 ERR ... 2023-9-1 5:25:41 Evaluating interaction between qmregion 0 and staticregion 1\r\n",
       "T00 ERR ... Running DFT calculation\r\n",
-      "T00 ERR ... 2023-8-25 5:27:46 Using 4 threads\r\n",
-      "T00 ERR ... 2023-8-25 5:27:46 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2023-9-1 5:25:41 Using 4 threads\r\n",
+      "T00 ERR ... 2023-9-1 5:25:41 Using native Eigen implementation, no BLAS overload \r\n",
       "T00 ERR ...  Molecule Coordinates [A] \r\n",
       "T00 ERR ...   C   +7.2498 +5.9987 +6.9816\r\n",
       "T00 ERR ...   C   +8.3941 +5.2905 +7.2231\r\n",
@@ -2447,12 +2447,12 @@
       "T00 ERR ...   H   +8.6517 +4.3152 +6.8421\r\n",
       "T00 ERR ...   H   +8.6666 +8.2851 +8.9679\r\n",
       "T00 ERR ...   H   +6.4528 +7.9674 +7.5999\r\n",
-      "T00 ERR ... 2023-8-25 5:27:46 Loaded DFT Basis Set 3-21G with 57 functions\r\n",
-      "T00 ERR ... 2023-8-25 5:27:46 Loaded AUX Basis Set aux-def2-svp with 310 functions\r\n",
-      "T00 ERR ... 2023-8-25 5:27:46 Total number of electrons: 44\r\n",
-      "T00 ERR ... 2023-8-25 5:27:46 Smallest value of AOOverlap matrix is 0.00446806469875\r\n",
-      "T00 ERR ... 2023-8-25 5:27:46 Removed 0 basisfunction from inverse overlap matrix\r\n",
-      "T00 ERR ... 2023-8-25 5:27:46 Convergence Options:\r\n",
+      "T00 ERR ... 2023-9-1 5:25:41 Loaded DFT Basis Set 3-21G with 57 functions\r\n",
+      "T00 ERR ... 2023-9-1 5:25:41 Loaded AUX Basis Set aux-def2-svp with 310 functions\r\n",
+      "T00 ERR ... 2023-9-1 5:25:41 Total number of electrons: 44\r\n",
+      "T00 ERR ... 2023-9-1 5:25:41 Smallest value of AOOverlap matrix is 0.00446806469875\r\n",
+      "T00 ERR ... 2023-9-1 5:25:41 Removed 0 basisfunction from inverse overlap matrix\r\n",
+      "T00 ERR ... 2023-9-1 5:25:41 Convergence Options:\r\n",
       "T00 ERR ... \t\t Delta E [Ha]: 1e-07\r\n",
       "T00 ERR ... \t\t DIIS max error: 1e-07\r\n",
       "T00 ERR ... \t\t DIIS histlength: 20\r\n",
@@ -2462,10 +2462,10 @@
       "T00 ERR ... \t\t Levelshift[Ha]: 0\r\n",
       "T00 ERR ... \t\t Levelshift end: 0.2\r\n",
       "T00 ERR ... \t\t Mixing Parameter alpha: 0.7\r\n",
-      "T00 ERR ... 2023-8-25 5:27:46 Setup invariant parts of Electron Repulsion integrals \r\n",
-      "T00 ERR ... 2023-8-25 5:27:46 Constructed independent particle hamiltonian \r\n",
-      "T00 ERR ... 2023-8-25 5:27:46 Nuclear Repulsion Energy is 206.268375\r\n",
-      "T00 ERR ... 2023-8-25 5:27:46 2952 External sites\r\n",
+      "T00 ERR ... 2023-9-1 5:25:42 Setup invariant parts of Electron Repulsion integrals \r\n",
+      "T00 ERR ... 2023-9-1 5:25:42 Constructed independent particle hamiltonian \r\n",
+      "T00 ERR ... 2023-9-1 5:25:42 Nuclear Repulsion Energy is 206.268375\r\n",
+      "T00 ERR ... 2023-9-1 5:25:42 2952 External sites\r\n",
       "T00 ERR ...  Name      Coordinates[a0]     charge[e]         dipole[e*a0]    \r\n",
       "T00 ERR ...   C   +18.3248 +17.5402 +34.3429   -0.1516   +0.0000 +0.0000 +0.0000\r\n",
       "T00 ERR ...   C   +18.6044 +20.1066 +34.4454   -0.2050   +0.0000 +0.0000 +0.0000\r\n",
@@ -2519,96 +2519,96 @@
       "T00 ERR ...   C   +20.3070 +16.9618 -14.4877   -0.1503   +0.0000 +0.0000 +0.0000\r\n",
       "T00 ERR ...               ... (2902 sites not displayed)\r\n",
       "\r\n",
-      "T00 ERR ... 2023-8-25 5:27:47 Filled DFT external multipole potential matrix\r\n",
-      "T00 ERR ... 2023-8-25 5:27:47 Nuclei-external site interaction energy 0.0020705494\r\n",
-      "T00 ERR ... 2023-8-25 5:27:47 Using hybrid functional with alpha=0.25\r\n",
-      "T00 ERR ... 2023-8-25 5:27:48 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
-      "T00 ERR ... 2023-8-25 5:27:48 Setup Initial Guess using: atom\r\n",
-      "T00 ERR ... 2023-8-25 5:27:48 Calculating atom density for Cadding at \r\n",
+      "T00 ERR ... 2023-9-1 5:25:43 Filled DFT external multipole potential matrix\r\n",
+      "T00 ERR ... 2023-9-1 5:25:43 Nuclei-external site interaction energy 0.0020705494\r\n",
+      "T00 ERR ... 2023-9-1 5:25:43 Using hybrid functional with alpha=0.25\r\n",
+      "T00 ERR ... 2023-9-1 5:25:43 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
+      "T00 ERR ... 2023-9-1 5:25:43 Setup Initial Guess using: atom\r\n",
+      "T00 ERR ... 2023-9-1 5:25:43 Calculating atom density for Cadding at \r\n",
       " position\r\n",
       "\r\n",
-      "T00 ERR ... 2023-8-25 5:27:49 Calculating atom density for Sadding at \r\n",
+      "T00 ERR ... 2023-9-1 5:25:44 Calculating atom density for Sadding at \r\n",
       " position\r\n",
       "\r\n",
-      "T00 ERR ... 2023-8-25 5:27:50 Calculating atom density for Hadding at \r\n",
+      "T00 ERR ... 2023-9-1 5:25:45 Calculating atom density for Hadding at \r\n",
       " position\r\n",
       "\r\n",
-      "T00 ERR ... 2023-8-25 5:27:51 STARTING SCF cycle\r\n",
+      "T00 ERR ... 2023-9-1 5:25:46 STARTING SCF cycle\r\n",
       "T00 ERR ...  --------------------------------------------------------------------------\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:27:51 Iteration 1 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:27:51 Total Energy -550.085568308\r\n",
-      "T00 ERR ... 2023-8-25 5:27:51 DIIs error 0.199813686901\r\n",
-      "T00 ERR ... 2023-8-25 5:27:51 Delta Etot 0\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:27:51 Iteration 2 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:27:51 Total Energy -550.149966224\r\n",
-      "T00 ERR ... 2023-8-25 5:27:51 DIIs error 0.1259487816\r\n",
-      "T00 ERR ... 2023-8-25 5:27:51 Delta Etot -0.0643979164361\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:27:51 Iteration 3 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:27:52 Total Energy -550.183102233\r\n",
-      "T00 ERR ... 2023-8-25 5:27:52 DIIs error 0.0830856173014\r\n",
-      "T00 ERR ... 2023-8-25 5:27:52 Delta Etot -0.0331360088483\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:27:52 Iteration 4 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:27:52 Total Energy -550.248482102\r\n",
-      "T00 ERR ... 2023-8-25 5:27:52 DIIs error 0.0178593731331\r\n",
-      "T00 ERR ... 2023-8-25 5:27:52 Delta Etot -0.0653798694802\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:27:52 Iteration 5 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:27:52 Total Energy -550.249359132\r\n",
-      "T00 ERR ... 2023-8-25 5:27:52 DIIs error 0.0151290032434\r\n",
-      "T00 ERR ... 2023-8-25 5:27:52 Delta Etot -0.000877030218589\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:27:52 Iteration 6 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:27:53 Total Energy -550.251505345\r\n",
-      "T00 ERR ... 2023-8-25 5:27:53 DIIs error 0.00316902860078\r\n",
-      "T00 ERR ... 2023-8-25 5:27:53 Delta Etot -0.00214621286466\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:27:53 Iteration 7 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:27:53 Total Energy -550.251335563\r\n",
-      "T00 ERR ... 2023-8-25 5:27:53 DIIs error 0.00439598524425\r\n",
-      "T00 ERR ... 2023-8-25 5:27:53 Delta Etot 0.000169782598846\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:27:53 Iteration 8 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:27:54 Total Energy -550.251637988\r\n",
-      "T00 ERR ... 2023-8-25 5:27:54 DIIs error 0.000892710692505\r\n",
-      "T00 ERR ... 2023-8-25 5:27:54 Delta Etot -0.000302425524751\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:27:54 Iteration 9 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:27:54 Total Energy -550.251646292\r\n",
-      "T00 ERR ... 2023-8-25 5:27:54 DIIs error 1.59060069719e-05\r\n",
-      "T00 ERR ... 2023-8-25 5:27:54 Delta Etot -8.30335011415e-06\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:27:54 Iteration 10 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:27:54 Total Energy -550.251646294\r\n",
-      "T00 ERR ... 2023-8-25 5:27:54 DIIs error 9.32906562111e-06\r\n",
-      "T00 ERR ... 2023-8-25 5:27:54 Delta Etot -2.04704520002e-09\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:27:54 Iteration 11 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:27:55 Total Energy -550.251646294\r\n",
-      "T00 ERR ... 2023-8-25 5:27:55 DIIs error 3.19171037856e-06\r\n",
-      "T00 ERR ... 2023-8-25 5:27:55 Delta Etot -7.31347427063e-10\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:27:55 Iteration 12 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:27:55 Total Energy -550.251646295\r\n",
-      "T00 ERR ... 2023-8-25 5:27:55 DIIs error 3.41304243996e-07\r\n",
-      "T00 ERR ... 2023-8-25 5:27:55 Delta Etot -1.22213350551e-10\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:27:55 Iteration 13 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:27:55 Total Energy -550.251646295\r\n",
-      "T00 ERR ... 2023-8-25 5:27:55 DIIs error 2.12495324127e-07\r\n",
-      "T00 ERR ... 2023-8-25 5:27:55 Delta Etot -4.32009983342e-12\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:27:55 Iteration 14 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:27:56 Total Energy -550.251646295\r\n",
-      "T00 ERR ... 2023-8-25 5:27:56 DIIs error 2.27911822848e-08\r\n",
-      "T00 ERR ... 2023-8-25 5:27:56 Delta Etot 6.8212102633e-13\r\n",
-      "T00 ERR ... 2023-8-25 5:27:56 Total Energy has converged to 6.82121026e-13[Ha] after 14 iterations. DIIS error is converged up to 2.27911823e-08\r\n",
-      "T00 ERR ... 2023-8-25 5:27:56 Final Single Point Energy -550.251646295 Ha\r\n",
-      "T00 ERR ... 2023-8-25 5:27:56 Final Local Exc contribution -36.714180508 Ha\r\n",
-      "T00 ERR ... 2023-8-25 5:27:56 Final Non Local Ex contribution -11.5452624665 Ha\r\n",
+      "T00 ERR ... 2023-9-1 5:25:46 Iteration 1 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:25:46 Total Energy -550.085568308\r\n",
+      "T00 ERR ... 2023-9-1 5:25:46 DIIs error 0.199813686901\r\n",
+      "T00 ERR ... 2023-9-1 5:25:46 Delta Etot 0\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:25:46 Iteration 2 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:25:46 Total Energy -550.149966224\r\n",
+      "T00 ERR ... 2023-9-1 5:25:46 DIIs error 0.1259487816\r\n",
+      "T00 ERR ... 2023-9-1 5:25:46 Delta Etot -0.0643979164355\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:25:46 Iteration 3 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:25:47 Total Energy -550.183102233\r\n",
+      "T00 ERR ... 2023-9-1 5:25:47 DIIs error 0.0830856173014\r\n",
+      "T00 ERR ... 2023-9-1 5:25:47 Delta Etot -0.033136008848\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:25:47 Iteration 4 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:25:47 Total Energy -550.248482102\r\n",
+      "T00 ERR ... 2023-9-1 5:25:47 DIIs error 0.0178593731331\r\n",
+      "T00 ERR ... 2023-9-1 5:25:47 Delta Etot -0.0653798694809\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:25:47 Iteration 5 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:25:47 Total Energy -550.249359132\r\n",
+      "T00 ERR ... 2023-9-1 5:25:47 DIIs error 0.0151290032434\r\n",
+      "T00 ERR ... 2023-9-1 5:25:47 Delta Etot -0.000877030217225\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:25:47 Iteration 6 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:25:48 Total Energy -550.251505345\r\n",
+      "T00 ERR ... 2023-9-1 5:25:48 DIIs error 0.00316902860081\r\n",
+      "T00 ERR ... 2023-9-1 5:25:48 Delta Etot -0.00214621286432\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:25:48 Iteration 7 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:25:48 Total Energy -550.251335563\r\n",
+      "T00 ERR ... 2023-9-1 5:25:48 DIIs error 0.00439598524426\r\n",
+      "T00 ERR ... 2023-9-1 5:25:48 Delta Etot 0.000169782596913\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:25:48 Iteration 8 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:25:48 Total Energy -550.251637988\r\n",
+      "T00 ERR ... 2023-9-1 5:25:48 DIIs error 0.000892710693118\r\n",
+      "T00 ERR ... 2023-9-1 5:25:48 Delta Etot -0.000302425525206\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:25:48 Iteration 9 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:25:49 Total Energy -550.251646292\r\n",
+      "T00 ERR ... 2023-9-1 5:25:49 DIIs error 1.59060069568e-05\r\n",
+      "T00 ERR ... 2023-9-1 5:25:49 Delta Etot -8.30334909097e-06\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:25:49 Iteration 10 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:25:49 Total Energy -550.251646294\r\n",
+      "T00 ERR ... 2023-9-1 5:25:49 DIIs error 9.32906563018e-06\r\n",
+      "T00 ERR ... 2023-9-1 5:25:49 Delta Etot -2.04863681574e-09\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:25:49 Iteration 11 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:25:49 Total Energy -550.251646294\r\n",
+      "T00 ERR ... 2023-9-1 5:25:49 DIIs error 3.19171036956e-06\r\n",
+      "T00 ERR ... 2023-9-1 5:25:49 Delta Etot -7.29301063984e-10\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:25:49 Iteration 12 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:25:50 Total Energy -550.251646295\r\n",
+      "T00 ERR ... 2023-9-1 5:25:50 DIIs error 3.41304245409e-07\r\n",
+      "T00 ERR ... 2023-9-1 5:25:50 Delta Etot -1.23009158415e-10\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:25:50 Iteration 13 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:25:50 Total Energy -550.251646295\r\n",
+      "T00 ERR ... 2023-9-1 5:25:50 DIIs error 2.12495321882e-07\r\n",
+      "T00 ERR ... 2023-9-1 5:25:50 Delta Etot -3.41060513165e-12\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:25:50 Iteration 14 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:25:50 Total Energy -550.251646295\r\n",
+      "T00 ERR ... 2023-9-1 5:25:50 DIIs error 2.2791185413e-08\r\n",
+      "T00 ERR ... 2023-9-1 5:25:50 Delta Etot -4.54747350886e-13\r\n",
+      "T00 ERR ... 2023-9-1 5:25:50 Total Energy has converged to -4.54747351e-13[Ha] after 14 iterations. DIIS error is converged up to 2.27911854e-08\r\n",
+      "T00 ERR ... 2023-9-1 5:25:50 Final Single Point Energy -550.251646295 Ha\r\n",
+      "T00 ERR ... 2023-9-1 5:25:50 Final Local Exc contribution -36.714180508 Ha\r\n",
+      "T00 ERR ... 2023-9-1 5:25:50 Final Non Local Ex contribution -11.5452624665 Ha\r\n",
       "T00 ERR ...   Orbital energies: \r\n",
       "T00 ERR ...   index occupation energy(Hartree) \r\n",
       "T00 ERR ...      0      2   -88.9723078261\r\n",
@@ -2668,17 +2668,17 @@
       "T00 ERR ...     54      0   +1.6255836440\r\n",
       "T00 ERR ...     55      0   +1.8651641973\r\n",
       "T00 ERR ...     56      0   +1.9759184857\r\n",
-      "T00 ERR ... 2023-8-25 5:27:56 Electric Dipole is[e*bohr]:\r\n",
+      "T00 ERR ... 2023-9-1 5:25:50 Electric Dipole is[e*bohr]:\r\n",
       "\t\t dx=-0.244286847414\r\n",
       "\t\t dy=0.0461309778123\r\n",
-      "\t\t dz=-0.127185037773\r\n",
+      "\t\t dz=-0.127185037772\r\n",
       "T00 ERR ... Writing result to temp.orb\r\n",
-      "T00 ERR ... 2023-8-25 5:27:56 DFT calculation took 9.673524898 seconds.\r\n",
-      "T00 ERR ... 2023-8-25 5:27:56 RPA level range [0:56]\r\n",
-      "T00 ERR ... 2023-8-25 5:27:56 GW  level range [0:56]\r\n",
-      "T00 ERR ... 2023-8-25 5:27:56 BSE level range occ[0:21]  virt[22:56]\r\n",
+      "T00 ERR ... 2023-9-1 5:25:50 DFT calculation took 8.975569811 seconds.\r\n",
+      "T00 ERR ... 2023-9-1 5:25:50 RPA level range [0:56]\r\n",
+      "T00 ERR ... 2023-9-1 5:25:50 GW  level range [0:56]\r\n",
+      "T00 ERR ... 2023-9-1 5:25:50 BSE level range occ[0:21]  virt[22:56]\r\n",
       "T00 ERR ...  BSE type: full\r\n",
-      "T00 ERR ... 2023-8-25 5:27:56 BSE Hamiltonian has size 1540x1540\r\n",
+      "T00 ERR ... 2023-9-1 5:25:50 BSE Hamiltonian has size 1540x1540\r\n",
       "T00 ERR ...  BSE without Hqp offdiagonal elements\r\n",
       "T00 ERR ...  Running GW as: G0W0\r\n",
       "T00 ERR ...  qp_sc_limit [Hartree]: 1e-05\r\n",
@@ -2693,9 +2693,9 @@
       "T00 ERR ...  QP solver: grid\r\n",
       "T00 ERR ...  QP grid steps: 1001\r\n",
       "T00 ERR ...  QP grid spacing: 0.001\r\n",
-      "T00 ERR ... 2023-8-25 5:27:56 Using 4 threads\r\n",
-      "T00 ERR ... 2023-8-25 5:27:56 Using native Eigen implementation, no BLAS overload \r\n",
-      "T00 ERR ... 2023-8-25 5:27:56 Molecule Coordinates [A] \r\n",
+      "T00 ERR ... 2023-9-1 5:25:50 Using 4 threads\r\n",
+      "T00 ERR ... 2023-9-1 5:25:50 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2023-9-1 5:25:50 Molecule Coordinates [A] \r\n",
       "T00 ERR ...     0    C   7.2498 5.9987 6.9816\r\n",
       "T00 ERR ...     1    C   8.3941 5.2905 7.2231\r\n",
       "T00 ERR ...     2    S   9.4238 6.1259 8.2255\r\n",
@@ -2705,20 +2705,20 @@
       "T00 ERR ...     6    H   8.6517 4.3152 6.8421\r\n",
       "T00 ERR ...     7    H   8.6666 8.2851 8.9679\r\n",
       "T00 ERR ...     8    H   6.4528 7.9674 7.5999\r\n",
-      "T00 ERR ... 2023-8-25 5:27:56 DFT data was created by xtp\r\n",
-      "T00 ERR ... 2023-8-25 5:27:56 Loaded DFT Basis Set 3-21G\r\n",
-      "T00 ERR ... 2023-8-25 5:27:56 Filled DFT Basis of size 57\r\n",
-      "T00 ERR ... 2023-8-25 5:27:56 Loaded Auxbasis Set aux-def2-svp\r\n",
-      "T00 ERR ... 2023-8-25 5:27:56 Filled Auxbasis of size 310\r\n",
-      "T00 ERR ... 2023-8-25 5:27:56 Calculating Mmn_beta (3-center-repulsion x orbitals)  \r\n",
-      "T00 ERR ... 2023-8-25 5:27:56 Calculated Mmn_beta (3-center-repulsion x orbitals)  \r\n",
-      "T00 ERR ... 2023-8-25 5:27:56 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH\r\n",
-      "T00 ERR ... 2023-8-25 5:27:56 Set hybrid exchange factor: 0.25\r\n",
-      "T00 ERR ... 2023-8-25 5:27:56 Calculated exchange-correlation expectation values \r\n",
-      "T00 ERR ... 2023-8-25 5:27:56 Calculated Hartree exchange contribution\r\n",
-      "T00 ERR ... 2023-8-25 5:27:56 Scissor shifting DFT energies by: 0 Hrt\r\n",
-      "T00 ERR ... 2023-8-25 5:27:58 Not converged PQP states are:0\r\n",
-      "T00 ERR ... 2023-8-25 5:27:58 Increase the grid search interval\r\n",
+      "T00 ERR ... 2023-9-1 5:25:50 DFT data was created by xtp\r\n",
+      "T00 ERR ... 2023-9-1 5:25:50 Loaded DFT Basis Set 3-21G\r\n",
+      "T00 ERR ... 2023-9-1 5:25:50 Filled DFT Basis of size 57\r\n",
+      "T00 ERR ... 2023-9-1 5:25:50 Loaded Auxbasis Set aux-def2-svp\r\n",
+      "T00 ERR ... 2023-9-1 5:25:50 Filled Auxbasis of size 310\r\n",
+      "T00 ERR ... 2023-9-1 5:25:50 Calculating Mmn_beta (3-center-repulsion x orbitals)  \r\n",
+      "T00 ERR ... 2023-9-1 5:25:51 Calculated Mmn_beta (3-center-repulsion x orbitals)  \r\n",
+      "T00 ERR ... 2023-9-1 5:25:51 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH\r\n",
+      "T00 ERR ... 2023-9-1 5:25:51 Set hybrid exchange factor: 0.25\r\n",
+      "T00 ERR ... 2023-9-1 5:25:51 Calculated exchange-correlation expectation values \r\n",
+      "T00 ERR ... 2023-9-1 5:25:51 Calculated Hartree exchange contribution\r\n",
+      "T00 ERR ... 2023-9-1 5:25:51 Scissor shifting DFT energies by: 0 Hrt\r\n",
+      "T00 ERR ... 2023-9-1 5:25:53 Not converged PQP states are:0\r\n",
+      "T00 ERR ... 2023-9-1 5:25:53 Increase the grid search interval\r\n",
       "T00 ERR ...   ====== Perturbative quasiparticle energies (Hartree) ====== \r\n",
       "T00 ERR ...    DeltaHLGap = +0.166652 Hartree\r\n",
       "T00 ERR ...   Level =    0 DFT = -88.9723 VXC = -4.8359 S-X = -7.2740 S-C = -11.0373 GWA = -102.4478\r\n",
@@ -2778,8 +2778,8 @@
       "T00 ERR ...   Level =   54 DFT = +1.6256 VXC = -0.3929 S-X = -0.1275 S-C = -0.0612 GWA = +1.8298\r\n",
       "T00 ERR ...   Level =   55 DFT = +1.8652 VXC = -0.3878 S-X = -0.1149 S-C = +0.0083 GWA = +2.1464\r\n",
       "T00 ERR ...   Level =   56 DFT = +1.9759 VXC = -0.3805 S-X = -0.1061 S-C = -0.0419 GWA = +2.2084\r\n",
-      "T00 ERR ... 2023-8-25 5:27:58 Calculated offdiagonal part of Sigma  \r\n",
-      "T00 ERR ... 2023-8-25 5:27:58 Full quasiparticle Hamiltonian  \r\n",
+      "T00 ERR ... 2023-9-1 5:25:53 Calculated offdiagonal part of Sigma  \r\n",
+      "T00 ERR ... 2023-9-1 5:25:53 Full quasiparticle Hamiltonian  \r\n",
       "T00 ERR ...   ====== Diagonalized quasiparticle energies (Hartree) ====== \r\n",
       "T00 ERR ...   Level =    0 PQP = -102.447805 DQP = -102.447831 \r\n",
       "T00 ERR ...   Level =    1 PQP = -10.513718 DQP = -10.514032 \r\n",
@@ -2838,31 +2838,31 @@
       "T00 ERR ...   Level =   54 PQP = +1.829840 DQP = +1.835975 \r\n",
       "T00 ERR ...   Level =   55 PQP = +2.146378 DQP = +2.156691 \r\n",
       "T00 ERR ...   Level =   56 PQP = +2.208405 DQP = +2.233251 \r\n",
-      "T00 ERR ... 2023-8-25 5:27:58 Diagonalized QP Hamiltonian  \r\n",
-      "T00 ERR ... 2023-8-25 5:27:58 GW calculation took 2.076776784 seconds.\r\n",
-      "T00 ERR ... 2023-8-25 5:27:58 Setup Full triplet hamiltonian \r\n",
-      "T00 ERR ... 2023-8-25 5:27:58 Davidson Solver using 4 threads.\r\n",
-      "T00 ERR ... 2023-8-25 5:27:58 Tolerance : 0.0001\r\n",
-      "T00 ERR ... 2023-8-25 5:27:58 DPR Correction\r\n",
-      "T00 ERR ... 2023-8-25 5:27:58 Matrix size : 1540x1540\r\n",
-      "T00 ERR ... 2023-8-25 5:27:58 iter\tSearch Space\tNorm\r\n",
-      "T00 ERR ... 2023-8-25 5:27:59    0          200 \t 7.96e-02 \t  0.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:28:0    1          310 \t 1.04e-02 \t  0.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:28:2    2          420 \t 6.95e-04 \t 46.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:28:5    3          482 \t 5.87e-05 \t 100.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:28:5 Davidson converged after 3 iterations.\r\n",
-      "T00 ERR ... 2023-8-25 5:28:5-----------------------------------\r\n",
-      "T00 ERR ... 2023-8-25 5:28:5- Davidson ran for 6.788343478secs.\r\n",
-      "T00 ERR ... 2023-8-25 5:28:5-----------------------------------\r\n",
-      "T00 ERR ... 2023-8-25 5:28:5 Solved BSE for triplets \r\n",
+      "T00 ERR ... 2023-9-1 5:25:53 Diagonalized QP Hamiltonian  \r\n",
+      "T00 ERR ... 2023-9-1 5:25:53 GW calculation took 2.031159619 seconds.\r\n",
+      "T00 ERR ... 2023-9-1 5:25:53 Setup Full triplet hamiltonian \r\n",
+      "T00 ERR ... 2023-9-1 5:25:53 Davidson Solver using 4 threads.\r\n",
+      "T00 ERR ... 2023-9-1 5:25:53 Tolerance : 0.0001\r\n",
+      "T00 ERR ... 2023-9-1 5:25:53 DPR Correction\r\n",
+      "T00 ERR ... 2023-9-1 5:25:53 Matrix size : 1540x1540\r\n",
+      "T00 ERR ... 2023-9-1 5:25:53 iter\tSearch Space\tNorm\r\n",
+      "T00 ERR ... 2023-9-1 5:25:53    0          200 \t 7.96e-02 \t  0.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:25:55    1          310 \t 1.04e-02 \t  0.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:25:57    2          420 \t 6.95e-04 \t 46.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:26:0    3          482 \t 5.87e-05 \t 100.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:26:0 Davidson converged after 3 iterations.\r\n",
+      "T00 ERR ... 2023-9-1 5:26:0-----------------------------------\r\n",
+      "T00 ERR ... 2023-9-1 5:26:0- Davidson ran for 6.888935834secs.\r\n",
+      "T00 ERR ... 2023-9-1 5:26:0-----------------------------------\r\n",
+      "T00 ERR ... 2023-9-1 5:26:0 Solved BSE for triplets \r\n",
       "T00 ERR ...   ====== triplet energies (eV) ====== \r\n",
-      "T00 ERR ...   T =    1 Omega = +3.818144274952 eV  lamdba = +324.77 nm <FT> = +12.4646 <K_d> = -8.6464\r\n",
+      "T00 ERR ...   T =    1 Omega = +3.818144274953 eV  lamdba = +324.77 nm <FT> = +12.4646 <K_d> = -8.6464\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+0    : 95.0%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =    2 Omega = +4.700383803468 eV  lamdba = +263.81 nm <FT> = +12.1069 <K_d> = -7.4065\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+0    : 95.0%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =    3 Omega = +6.160338379652 eV  lamdba = +201.29 nm <FT> = +14.1197 <K_d> = -7.9594\r\n",
+      "T00 ERR ...   T =    3 Omega = +6.160338379653 eV  lamdba = +201.29 nm <FT> = +14.1197 <K_d> = -7.9594\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+2    : 62.0%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =    4 Omega = +6.724265668356 eV  lamdba = +184.41 nm <FT> = +14.2503 <K_d> = -7.5260\r\n",
@@ -2886,7 +2886,7 @@
       "T00 ERR ...   T =   10 Omega = +8.868063186402 eV  lamdba = +139.83 nm <FT> = +16.9033 <K_d> = -8.0353\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+1    : 65.9%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   11 Omega = +8.895186988330 eV  lamdba = +139.40 nm <FT> = +15.7561 <K_d> = -6.8609\r\n",
+      "T00 ERR ...   T =   11 Omega = +8.895186988329 eV  lamdba = +139.40 nm <FT> = +15.7561 <K_d> = -6.8609\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+4    : 71.5%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   12 Omega = +8.968190542032 eV  lamdba = +138.27 nm <FT> = +15.4781 <K_d> = -6.5099\r\n",
@@ -2903,7 +2903,7 @@
       "T00 ERR ...   T =   16 Omega = +9.884802814828 eV  lamdba = +125.45 nm <FT> = +17.0629 <K_d> = -7.1781\r\n",
       "T00 ERR ...            HOMO-6   -> LUMO+0    : 88.0%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   17 Omega = +10.108273903769 eV  lamdba = +122.67 nm <FT> = +16.3849 <K_d> = -6.2767\r\n",
+      "T00 ERR ...   T =   17 Omega = +10.108273903770 eV  lamdba = +122.67 nm <FT> = +16.3849 <K_d> = -6.2767\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+5    : 84.5%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   18 Omega = +10.365480657141 eV  lamdba = +119.63 nm <FT> = +16.6468 <K_d> = -6.2813\r\n",
@@ -2916,7 +2916,7 @@
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   21 Omega = +10.898920646066 eV  lamdba = +113.77 nm <FT> = +17.6234 <K_d> = -6.7245\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   22 Omega = +11.003482183132 eV  lamdba = +112.69 nm <FT> = +17.1337 <K_d> = -6.1302\r\n",
+      "T00 ERR ...   T =   22 Omega = +11.003482183133 eV  lamdba = +112.69 nm <FT> = +17.1337 <K_d> = -6.1302\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   23 Omega = +11.042506156230 eV  lamdba = +112.29 nm <FT> = +17.8604 <K_d> = -6.8179\r\n",
       "T00 ERR ...            HOMO-5   -> LUMO+2    : 69.6%\r\n",
@@ -2925,7 +2925,7 @@
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   25 Omega = +11.126230816243 eV  lamdba = +111.45 nm <FT> = +18.3692 <K_d> = -7.2430\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   26 Omega = +11.331272108259 eV  lamdba = +109.43 nm <FT> = +17.6818 <K_d> = -6.3505\r\n",
+      "T00 ERR ...   T =   26 Omega = +11.331272108260 eV  lamdba = +109.43 nm <FT> = +17.6818 <K_d> = -6.3505\r\n",
       "T00 ERR ...            HOMO-5   -> LUMO+1    : 50.4%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   27 Omega = +11.508735747249 eV  lamdba = +107.74 nm <FT> = +18.6907 <K_d> = -7.1819\r\n",
@@ -2943,7 +2943,7 @@
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   33 Omega = +12.157545907923 eV  lamdba = +101.99 nm <FT> = +20.0727 <K_d> = -7.9151\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   34 Omega = +12.211215681369 eV  lamdba = +101.55 nm <FT> = +19.0990 <K_d> = -6.8878\r\n",
+      "T00 ERR ...   T =   34 Omega = +12.211215681370 eV  lamdba = +101.55 nm <FT> = +19.0990 <K_d> = -6.8878\r\n",
       "T00 ERR ...            HOMO-6   -> LUMO+2    : 51.7%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   35 Omega = +12.260441434391 eV  lamdba = +101.14 nm <FT> = +20.2778 <K_d> = -8.0173\r\n",
@@ -2951,27 +2951,27 @@
       "T00 ERR ...   T =   36 Omega = +12.531466277604 eV  lamdba = +98.95 nm <FT> = +19.3627 <K_d> = -6.8312\r\n",
       "T00 ERR ...            HOMO-6   -> LUMO+1    : 52.8%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   37 Omega = +12.710559787059 eV  lamdba = +97.56 nm <FT> = +19.5523 <K_d> = -6.8418\r\n",
+      "T00 ERR ...   T =   37 Omega = +12.710559787058 eV  lamdba = +97.56 nm <FT> = +19.5523 <K_d> = -6.8418\r\n",
       "T00 ERR ...            HOMO-5   -> LUMO+4    : 64.2%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   38 Omega = +12.850544800578 eV  lamdba = +96.49 nm <FT> = +20.3996 <K_d> = -7.5491\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   39 Omega = +13.150170832344 eV  lamdba = +94.30 nm <FT> = +19.7722 <K_d> = -6.6221\r\n",
+      "T00 ERR ...   T =   39 Omega = +13.150170832342 eV  lamdba = +94.30 nm <FT> = +19.7722 <K_d> = -6.6221\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+8    : 92.1%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   40 Omega = +13.189696254018 eV  lamdba = +94.01 nm <FT> = +20.6157 <K_d> = -7.4260\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   41 Omega = +13.242730669188 eV  lamdba = +93.64 nm <FT> = +19.6448 <K_d> = -6.4020\r\n",
+      "T00 ERR ...   T =   41 Omega = +13.242730669187 eV  lamdba = +93.64 nm <FT> = +19.6448 <K_d> = -6.4020\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   42 Omega = +13.364411234681 eV  lamdba = +92.78 nm <FT> = +19.6325 <K_d> = -6.2681\r\n",
+      "T00 ERR ...   T =   42 Omega = +13.364411234682 eV  lamdba = +92.78 nm <FT> = +19.6325 <K_d> = -6.2681\r\n",
       "T00 ERR ...            HOMO-7   -> LUMO+0    : 69.5%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   43 Omega = +13.573118670495 eV  lamdba = +91.36 nm <FT> = +19.5459 <K_d> = -5.9728\r\n",
+      "T00 ERR ...   T =   43 Omega = +13.573118670494 eV  lamdba = +91.36 nm <FT> = +19.5459 <K_d> = -5.9728\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+5    : 77.2%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   44 Omega = +13.748499637786 eV  lamdba = +90.19 nm <FT> = +19.6110 <K_d> = -5.8625\r\n",
+      "T00 ERR ...   T =   44 Omega = +13.748499637785 eV  lamdba = +90.19 nm <FT> = +19.6110 <K_d> = -5.8625\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   45 Omega = +13.762662140951 eV  lamdba = +90.10 nm <FT> = +20.6509 <K_d> = -6.8883\r\n",
+      "T00 ERR ...   T =   45 Omega = +13.762662140950 eV  lamdba = +90.10 nm <FT> = +20.6509 <K_d> = -6.8883\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   46 Omega = +14.000547357804 eV  lamdba = +88.57 nm <FT> = +20.7157 <K_d> = -6.7152\r\n",
       "T00 ERR ...            HOMO-8   -> LUMO+0    : 82.2%\r\n",
@@ -2995,10 +2995,10 @@
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   54 Omega = +14.911865306676 eV  lamdba = +83.16 nm <FT> = +21.5240 <K_d> = -6.6121\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   55 Omega = +15.023612400468 eV  lamdba = +82.54 nm <FT> = +21.7553 <K_d> = -6.7317\r\n",
+      "T00 ERR ...   T =   55 Omega = +15.023612400469 eV  lamdba = +82.54 nm <FT> = +21.7553 <K_d> = -6.7317\r\n",
       "T00 ERR ...            HOMO-7   -> LUMO+2    : 67.4%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   56 Omega = +15.096982424194 eV  lamdba = +82.14 nm <FT> = +21.5109 <K_d> = -6.4140\r\n",
+      "T00 ERR ...   T =   56 Omega = +15.096982424193 eV  lamdba = +82.14 nm <FT> = +21.5109 <K_d> = -6.4140\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+9    : 90.8%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   57 Omega = +15.281667023801 eV  lamdba = +81.14 nm <FT> = +21.2658 <K_d> = -5.9842\r\n",
@@ -3006,7 +3006,7 @@
       "T00 ERR ...   T =   58 Omega = +15.418273188636 eV  lamdba = +80.42 nm <FT> = +21.6049 <K_d> = -6.1867\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+9    : 72.4%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   59 Omega = +15.445957717729 eV  lamdba = +80.28 nm <FT> = +22.0825 <K_d> = -6.6365\r\n",
+      "T00 ERR ...   T =   59 Omega = +15.445957717730 eV  lamdba = +80.28 nm <FT> = +22.0825 <K_d> = -6.6365\r\n",
       "T00 ERR ...            HOMO-7   -> LUMO+1    : 54.9%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   60 Omega = +15.702647139990 eV  lamdba = +78.97 nm <FT> = +21.2964 <K_d> = -5.5938\r\n",
@@ -3016,10 +3016,10 @@
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   62 Omega = +15.794237212927 eV  lamdba = +78.51 nm <FT> = +22.3890 <K_d> = -6.5948\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   63 Omega = +15.887784443830 eV  lamdba = +78.05 nm <FT> = +21.9590 <K_d> = -6.0713\r\n",
+      "T00 ERR ...   T =   63 Omega = +15.887784443829 eV  lamdba = +78.05 nm <FT> = +21.9590 <K_d> = -6.0713\r\n",
       "T00 ERR ...            HOMO-4   -> LUMO+7    : 53.9%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   64 Omega = +15.927972286890 eV  lamdba = +77.85 nm <FT> = +22.8412 <K_d> = -6.9133\r\n",
+      "T00 ERR ...   T =   64 Omega = +15.927972286888 eV  lamdba = +77.85 nm <FT> = +22.8412 <K_d> = -6.9133\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+8    : 84.9%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   65 Omega = +16.046005198005 eV  lamdba = +77.28 nm <FT> = +22.2909 <K_d> = -6.2448\r\n",
@@ -3031,54 +3031,54 @@
       "T00 ERR ...   T =   68 Omega = +16.463292257125 eV  lamdba = +75.32 nm <FT> = +22.6421 <K_d> = -6.1788\r\n",
       "T00 ERR ...            HOMO-6   -> LUMO+7    : 55.2%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   69 Omega = +16.574264452736 eV  lamdba = +74.81 nm <FT> = +24.0419 <K_d> = -7.4677\r\n",
+      "T00 ERR ...   T =   69 Omega = +16.574264452737 eV  lamdba = +74.81 nm <FT> = +24.0419 <K_d> = -7.4677\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+10   : 80.7%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   70 Omega = +16.598967393838 eV  lamdba = +74.70 nm <FT> = +23.0431 <K_d> = -6.4442\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   71 Omega = +16.714574093452 eV  lamdba = +74.19 nm <FT> = +22.3848 <K_d> = -5.6702\r\n",
+      "T00 ERR ...   T =   71 Omega = +16.714574093453 eV  lamdba = +74.19 nm <FT> = +22.3848 <K_d> = -5.6702\r\n",
       "T00 ERR ...            HOMO-6   -> LUMO+6    : 61.3%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   72 Omega = +17.038817566683 eV  lamdba = +72.78 nm <FT> = +23.6233 <K_d> = -6.5845\r\n",
+      "T00 ERR ...   T =   72 Omega = +17.038817566684 eV  lamdba = +72.78 nm <FT> = +23.6233 <K_d> = -6.5845\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+10   : 94.5%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   73 Omega = +17.131114659346 eV  lamdba = +72.38 nm <FT> = +23.5008 <K_d> = -6.3697\r\n",
+      "T00 ERR ...   T =   73 Omega = +17.131114659345 eV  lamdba = +72.38 nm <FT> = +23.5008 <K_d> = -6.3697\r\n",
       "T00 ERR ...            HOMO-7   -> LUMO+4    : 52.3%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   74 Omega = +17.162778797202 eV  lamdba = +72.25 nm <FT> = +24.1407 <K_d> = -6.9780\r\n",
+      "T00 ERR ...   T =   74 Omega = +17.162778797201 eV  lamdba = +72.25 nm <FT> = +24.1407 <K_d> = -6.9780\r\n",
       "T00 ERR ...            HOMO-5   -> LUMO+8    : 54.8%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   75 Omega = +17.355343441572 eV  lamdba = +71.45 nm <FT> = +23.3563 <K_d> = -6.0009\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   76 Omega = +17.397706210722 eV  lamdba = +71.27 nm <FT> = +24.2158 <K_d> = -6.8181\r\n",
+      "T00 ERR ...   T =   76 Omega = +17.397706210721 eV  lamdba = +71.27 nm <FT> = +24.2158 <K_d> = -6.8181\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   77 Omega = +17.457811589559 eV  lamdba = +71.03 nm <FT> = +23.9638 <K_d> = -6.5059\r\n",
+      "T00 ERR ...   T =   77 Omega = +17.457811589558 eV  lamdba = +71.03 nm <FT> = +23.9638 <K_d> = -6.5059\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   78 Omega = +17.605477532238 eV  lamdba = +70.43 nm <FT> = +24.6710 <K_d> = -7.0655\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   79 Omega = +17.775680793352 eV  lamdba = +69.76 nm <FT> = +24.6533 <K_d> = -6.8776\r\n",
+      "T00 ERR ...   T =   79 Omega = +17.775680793351 eV  lamdba = +69.76 nm <FT> = +24.6533 <K_d> = -6.8776\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   80 Omega = +18.132657928380 eV  lamdba = +68.38 nm <FT> = +24.5860 <K_d> = -6.4533\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   81 Omega = +18.196865665537 eV  lamdba = +68.14 nm <FT> = +24.4517 <K_d> = -6.2548\r\n",
+      "T00 ERR ...   T =   81 Omega = +18.196865665536 eV  lamdba = +68.14 nm <FT> = +24.4517 <K_d> = -6.2548\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+11   : 62.4%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   82 Omega = +18.214602516957 eV  lamdba = +68.08 nm <FT> = +25.1588 <K_d> = -6.9442\r\n",
+      "T00 ERR ...   T =   82 Omega = +18.214602516956 eV  lamdba = +68.08 nm <FT> = +25.1588 <K_d> = -6.9442\r\n",
       "T00 ERR ...            HOMO-10  -> LUMO+0    : 50.6%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   83 Omega = +18.249197808495 eV  lamdba = +67.95 nm <FT> = +24.4812 <K_d> = -6.2320\r\n",
+      "T00 ERR ...   T =   83 Omega = +18.249197808494 eV  lamdba = +67.95 nm <FT> = +24.4812 <K_d> = -6.2320\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+9    : 63.9%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   84 Omega = +18.314048090542 eV  lamdba = +67.71 nm <FT> = +24.6667 <K_d> = -6.3526\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   85 Omega = +18.435237257632 eV  lamdba = +67.26 nm <FT> = +25.1407 <K_d> = -6.7055\r\n",
+      "T00 ERR ...   T =   85 Omega = +18.435237257631 eV  lamdba = +67.26 nm <FT> = +25.1407 <K_d> = -6.7055\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+11   : 56.7%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   86 Omega = +18.501699434417 eV  lamdba = +67.02 nm <FT> = +26.2721 <K_d> = -7.7704\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   87 Omega = +18.523702134461 eV  lamdba = +66.94 nm <FT> = +25.2808 <K_d> = -6.7571\r\n",
+      "T00 ERR ...   T =   87 Omega = +18.523702134460 eV  lamdba = +66.94 nm <FT> = +25.2808 <K_d> = -6.7571\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   88 Omega = +18.622429940186 eV  lamdba = +66.59 nm <FT> = +24.8507 <K_d> = -6.2283\r\n",
+      "T00 ERR ...   T =   88 Omega = +18.622429940185 eV  lamdba = +66.59 nm <FT> = +24.8507 <K_d> = -6.2283\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   89 Omega = +18.628712152280 eV  lamdba = +66.56 nm <FT> = +25.4731 <K_d> = -6.8444\r\n",
       "T00 ERR ...            HOMO-11  -> LUMO+0    : 92.8%\r\n",
@@ -3089,41 +3089,41 @@
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   92 Omega = +19.120040627454 eV  lamdba = +64.85 nm <FT> = +25.4977 <K_d> = -6.3777\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   93 Omega = +19.322600842757 eV  lamdba = +64.17 nm <FT> = +25.9881 <K_d> = -6.6655\r\n",
+      "T00 ERR ...   T =   93 Omega = +19.322600842756 eV  lamdba = +64.17 nm <FT> = +25.9881 <K_d> = -6.6655\r\n",
       "T00 ERR ...            HOMO-5   -> LUMO+9    : 68.0%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   94 Omega = +19.442816922448 eV  lamdba = +63.78 nm <FT> = +25.7062 <K_d> = -6.2633\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   95 Omega = +19.450489043883 eV  lamdba = +63.75 nm <FT> = +26.4481 <K_d> = -6.9976\r\n",
+      "T00 ERR ...   T =   95 Omega = +19.450489043884 eV  lamdba = +63.75 nm <FT> = +26.4481 <K_d> = -6.9976\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   96 Omega = +19.625262453691 eV  lamdba = +63.18 nm <FT> = +25.8605 <K_d> = -6.2353\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   97 Omega = +19.802692387602 eV  lamdba = +62.62 nm <FT> = +26.1547 <K_d> = -6.3520\r\n",
+      "T00 ERR ...   T =   97 Omega = +19.802692387603 eV  lamdba = +62.62 nm <FT> = +26.1547 <K_d> = -6.3520\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+12   : 88.7%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   98 Omega = +19.849919455285 eV  lamdba = +62.47 nm <FT> = +25.6859 <K_d> = -5.8360\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   99 Omega = +19.892712469764 eV  lamdba = +62.33 nm <FT> = +26.9051 <K_d> = -7.0124\r\n",
+      "T00 ERR ...   T =   99 Omega = +19.892712469765 eV  lamdba = +62.33 nm <FT> = +26.9051 <K_d> = -7.0124\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+14   : 51.8%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =  100 Omega = +20.092955330632 eV  lamdba = +61.71 nm <FT> = +27.0528 <K_d> = -6.9599\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+13   : 85.3%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ... 2023-8-25 5:28:5 Setup Full singlet hamiltonian \r\n",
-      "T00 ERR ... 2023-8-25 5:28:5 Davidson Solver using 4 threads.\r\n",
-      "T00 ERR ... 2023-8-25 5:28:5 Tolerance : 0.0001\r\n",
-      "T00 ERR ... 2023-8-25 5:28:5 DPR Correction\r\n",
-      "T00 ERR ... 2023-8-25 5:28:5 Matrix size : 1540x1540\r\n",
-      "T00 ERR ... 2023-8-25 5:28:5 iter\tSearch Space\tNorm\r\n",
-      "T00 ERR ... 2023-8-25 5:28:6    0          200 \t 2.29e-01 \t  0.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:28:7    1          310 \t 1.38e-02 \t  0.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:28:10    2          420 \t 8.44e-04 \t 47.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:28:13    3          480 \t 5.81e-05 \t 100.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:28:13 Davidson converged after 3 iterations.\r\n",
-      "T00 ERR ... 2023-8-25 5:28:13-----------------------------------\r\n",
-      "T00 ERR ... 2023-8-25 5:28:13- Davidson ran for 7.604664158secs.\r\n",
-      "T00 ERR ... 2023-8-25 5:28:13-----------------------------------\r\n",
-      "T00 ERR ... 2023-8-25 5:28:13 Solved BSE for singlets \r\n",
+      "T00 ERR ... 2023-9-1 5:26:0 Setup Full singlet hamiltonian \r\n",
+      "T00 ERR ... 2023-9-1 5:26:0 Davidson Solver using 4 threads.\r\n",
+      "T00 ERR ... 2023-9-1 5:26:0 Tolerance : 0.0001\r\n",
+      "T00 ERR ... 2023-9-1 5:26:0 DPR Correction\r\n",
+      "T00 ERR ... 2023-9-1 5:26:0 Matrix size : 1540x1540\r\n",
+      "T00 ERR ... 2023-9-1 5:26:0 iter\tSearch Space\tNorm\r\n",
+      "T00 ERR ... 2023-9-1 5:26:1    0          200 \t 2.29e-01 \t  0.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:26:2    1          310 \t 1.38e-02 \t  0.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:26:4    2          420 \t 8.44e-04 \t 47.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:26:8    3          480 \t 5.81e-05 \t 100.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:26:8 Davidson converged after 3 iterations.\r\n",
+      "T00 ERR ... 2023-9-1 5:26:8-----------------------------------\r\n",
+      "T00 ERR ... 2023-9-1 5:26:8- Davidson ran for 8.509751508secs.\r\n",
+      "T00 ERR ... 2023-9-1 5:26:8-----------------------------------\r\n",
+      "T00 ERR ... 2023-9-1 5:26:8 Solved BSE for singlets \r\n",
       "T00 ERR ...   ====== singlet energies (eV) ====== \r\n",
       "T00 ERR ...   S =    1 Omega = +6.277221403723 eV  lamdba = +197.54 nm <FT> = +12.4903 <K_x> = +0.6283 <K_d> = -6.8413\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.7165 dy = +0.1500 dz = -0.3083 |d|^2 = +0.6309 f = +0.0970\r\n",
@@ -3134,11 +3134,11 @@
       "T00 ERR ...            HOMO-0   -> LUMO+0    : 95.1%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    3 Omega = +7.602964057435 eV  lamdba = +163.09 nm <FT> = +13.7960 <K_x> = +0.3267 <K_d> = -6.5198\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0391 dy = +0.0062 dz = +0.0029 |d|^2 = +0.0016 f = +0.0003\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0391 dy = -0.0062 dz = -0.0029 |d|^2 = +0.0016 f = +0.0003\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+1    : 66.1%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    4 Omega = +7.686029367840 eV  lamdba = +161.33 nm <FT> = +14.0718 <K_x> = +0.3739 <K_d> = -6.7596\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0033 dy = +0.0172 dz = +0.0104 |d|^2 = +0.0004 f = +0.0001\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0033 dy = -0.0172 dz = -0.0104 |d|^2 = +0.0004 f = +0.0001\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+1    : 67.4%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    5 Omega = +8.213989300135 eV  lamdba = +150.96 nm <FT> = +14.5502 <K_x> = +0.5077 <K_d> = -6.8440\r\n",
@@ -3150,11 +3150,11 @@
       "T00 ERR ...            HOMO-0   -> LUMO+2    : 53.9%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    7 Omega = +8.639968781549 eV  lamdba = +143.52 nm <FT> = +14.6430 <K_x> = +0.8884 <K_d> = -6.8914\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0075 dy = -0.5999 dz = -0.3213 |d|^2 = +0.4632 f = +0.0980\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0075 dy = +0.5999 dz = +0.3213 |d|^2 = +0.4632 f = +0.0980\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+2    : 63.4%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    8 Omega = +8.950120029683 eV  lamdba = +138.55 nm <FT> = +14.9652 <K_x> = +0.3384 <K_d> = -6.3535\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0000 dy = +0.0043 dz = -0.0021 |d|^2 = +0.0000 f = +0.0000\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0000 dy = -0.0043 dz = +0.0021 |d|^2 = +0.0000 f = +0.0000\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+3    : 72.1%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    9 Omega = +9.225926971429 eV  lamdba = +134.40 nm <FT> = +15.3544 <K_x> = +0.1231 <K_d> = -6.2517\r\n",
@@ -3162,7 +3162,7 @@
       "T00 ERR ...            HOMO-0   -> LUMO+4    : 67.8%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   10 Omega = +9.438749684362 eV  lamdba = +131.37 nm <FT> = +15.1603 <K_x> = +0.1727 <K_d> = -5.8942\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0553 dy = +0.0532 dz = -0.0903 |d|^2 = +0.0140 f = +0.0032\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0553 dy = -0.0532 dz = +0.0903 |d|^2 = +0.0140 f = +0.0032\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+3    : 85.6%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   11 Omega = +9.562906736021 eV  lamdba = +129.67 nm <FT> = +16.1006 <K_x> = +0.2927 <K_d> = -6.8303\r\n",
@@ -3174,11 +3174,11 @@
       "T00 ERR ...            HOMO-4   -> LUMO+0    : 65.3%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   13 Omega = +9.808473575547 eV  lamdba = +126.42 nm <FT> = +15.7917 <K_x> = +0.4796 <K_d> = -6.4629\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0704 dy = +0.0729 dz = -0.1328 |d|^2 = +0.0279 f = +0.0067\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0704 dy = -0.0729 dz = +0.1328 |d|^2 = +0.0279 f = +0.0067\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+4    : 88.8%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   14 Omega = +10.164272538702 eV  lamdba = +122.00 nm <FT> = +16.4605 <K_x> = +1.1615 <K_d> = -7.4578\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.4310 dy = -0.0921 dz = +0.1782 |d|^2 = +0.2259 f = +0.0563\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.4310 dy = +0.0921 dz = -0.1782 |d|^2 = +0.2259 f = +0.0563\r\n",
       "T00 ERR ...            HOMO-5   -> LUMO+0    : 87.2%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   15 Omega = +10.306594247821 eV  lamdba = +120.31 nm <FT> = +16.9202 <K_x> = +0.3493 <K_d> = -6.9629\r\n",
@@ -3194,18 +3194,18 @@
       "T00 ERR ...            HOMO-0   -> LUMO+5    : 90.1%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   18 Omega = +10.952134699058 eV  lamdba = +113.22 nm <FT> = +17.1530 <K_x> = +1.1853 <K_d> = -7.3861\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0073 dy = -0.8963 dz = -0.4817 |d|^2 = +1.0355 f = +0.2778\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0073 dy = +0.8963 dz = +0.4817 |d|^2 = +1.0355 f = +0.2778\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+1    : 65.2%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   19 Omega = +11.108263548522 eV  lamdba = +111.63 nm <FT> = +16.5456 <K_x> = +0.0517 <K_d> = -5.4890\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0022 dy = -0.0027 dz = +0.0117 |d|^2 = +0.0001 f = +0.0000\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0022 dy = +0.0027 dz = -0.0117 |d|^2 = +0.0001 f = +0.0000\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+5    : 95.7%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   20 Omega = +11.322889663395 eV  lamdba = +109.51 nm <FT> = +17.1874 <K_x> = +0.2003 <K_d> = -6.0648\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0267 dy = +0.0277 dz = -0.0649 |d|^2 = +0.0057 f = +0.0016\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+6    : 78.4%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   21 Omega = +11.394506015157 eV  lamdba = +108.82 nm <FT> = +18.2516 <K_x> = +0.4272 <K_d> = -7.2843\r\n",
+      "T00 ERR ...   S =   21 Omega = +11.394506015158 eV  lamdba = +108.82 nm <FT> = +18.2516 <K_x> = +0.4272 <K_d> = -7.2843\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0027 dy = -0.0200 dz = -0.0130 |d|^2 = +0.0006 f = +0.0002\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   22 Omega = +11.607925466269 eV  lamdba = +106.82 nm <FT> = +17.3130 <K_x> = +0.3574 <K_d> = -6.0625\r\n",
@@ -3217,13 +3217,13 @@
       "T00 ERR ...            HOMO-5   -> LUMO+1    : 62.3%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   24 Omega = +11.756860002565 eV  lamdba = +105.47 nm <FT> = +18.1405 <K_x> = +0.4432 <K_d> = -6.8268\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0834 dy = +0.0943 dz = -0.1890 |d|^2 = +0.0515 f = +0.0148\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0834 dy = -0.0943 dz = +0.1890 |d|^2 = +0.0515 f = +0.0148\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   25 Omega = +11.901558729543 eV  lamdba = +104.19 nm <FT> = +17.3294 <K_x> = +0.2544 <K_d> = -5.6823\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0150 dy = -0.0235 dz = +0.0264 |d|^2 = +0.0015 f = +0.0004\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0150 dy = +0.0235 dz = -0.0264 |d|^2 = +0.0015 f = +0.0004\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+6    : 79.0%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   26 Omega = +12.037040775789 eV  lamdba = +103.02 nm <FT> = +18.0261 <K_x> = +0.4450 <K_d> = -6.4341\r\n",
+      "T00 ERR ...   S =   26 Omega = +12.037040775788 eV  lamdba = +103.02 nm <FT> = +18.0261 <K_x> = +0.4450 <K_d> = -6.4341\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0131 dy = +0.0147 dz = -0.0028 |d|^2 = +0.0004 f = +0.0001\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+3    : 53.2%\r\n",
       "T00 ERR ... \r\n",
@@ -3241,12 +3241,12 @@
       "T00 ERR ...   S =   30 Omega = +12.443950433078 eV  lamdba = +99.65 nm <FT> = +18.1232 <K_x> = +0.3008 <K_d> = -5.9801\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.2044 dy = -0.0526 dz = +0.0840 |d|^2 = +0.0516 f = +0.0157\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   31 Omega = +12.548577041959 eV  lamdba = +98.82 nm <FT> = +19.0420 <K_x> = +0.2881 <K_d> = -6.7816\r\n",
+      "T00 ERR ...   S =   31 Omega = +12.548577041960 eV  lamdba = +98.82 nm <FT> = +19.0420 <K_x> = +0.2881 <K_d> = -6.7816\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0165 dy = +0.0300 dz = -0.0644 |d|^2 = +0.0053 f = +0.0016\r\n",
       "T00 ERR ...            HOMO-6   -> LUMO+2    : 60.3%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   32 Omega = +12.976553297252 eV  lamdba = +95.56 nm <FT> = +18.9763 <K_x> = +0.5347 <K_d> = -6.5344\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.8834 dy = +0.1992 dz = -0.3724 |d|^2 = +0.9588 f = +0.3048\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.8834 dy = -0.1992 dz = +0.3724 |d|^2 = +0.9588 f = +0.3048\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   33 Omega = +13.206284012301 eV  lamdba = +93.89 nm <FT> = +19.0327 <K_x> = +0.9571 <K_d> = -6.7836\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -1.0327 dy = +0.2502 dz = -0.4241 |d|^2 = +1.3090 f = +0.4235\r\n",
@@ -3255,19 +3255,19 @@
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0382 dy = -0.0228 dz = +0.0967 |d|^2 = +0.0113 f = +0.0037\r\n",
       "T00 ERR ...            HOMO-5   -> LUMO+3    : 54.4%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   35 Omega = +13.560399064693 eV  lamdba = +91.44 nm <FT> = +19.5229 <K_x> = +0.1776 <K_d> = -6.1401\r\n",
+      "T00 ERR ...   S =   35 Omega = +13.560399064694 eV  lamdba = +91.44 nm <FT> = +19.5229 <K_x> = +0.1776 <K_d> = -6.1401\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0087 dy = -0.0341 dz = +0.1210 |d|^2 = +0.0159 f = +0.0053\r\n",
       "T00 ERR ...            HOMO-7   -> LUMO+0    : 58.2%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   36 Omega = +13.599049754539 eV  lamdba = +91.18 nm <FT> = +19.7704 <K_x> = +0.3681 <K_d> = -6.5395\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0070 dy = -0.0147 dz = -0.0015 |d|^2 = +0.0003 f = +0.0001\r\n",
+      "T00 ERR ...   S =   36 Omega = +13.599049754537 eV  lamdba = +91.18 nm <FT> = +19.7704 <K_x> = +0.3681 <K_d> = -6.5395\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0070 dy = +0.0147 dz = +0.0015 |d|^2 = +0.0003 f = +0.0001\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+8    : 97.8%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   37 Omega = +13.606935903296 eV  lamdba = +91.13 nm <FT> = +19.3205 <K_x> = +0.4711 <K_d> = -6.1847\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0825 dy = +0.2668 dz = +0.0796 |d|^2 = +0.0843 f = +0.0281\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   38 Omega = +13.693115966000 eV  lamdba = +90.56 nm <FT> = +19.4279 <K_x> = +0.6066 <K_d> = -6.3413\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.6668 dy = +0.0795 dz = -0.2459 |d|^2 = +0.5114 f = +0.1716\r\n",
+      "T00 ERR ...   S =   38 Omega = +13.693115965999 eV  lamdba = +90.56 nm <FT> = +19.4279 <K_x> = +0.6066 <K_d> = -6.3413\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.6668 dy = -0.0795 dz = +0.2459 |d|^2 = +0.5114 f = +0.1716\r\n",
       "T00 ERR ...            HOMO-3   -> LUMO+3    : 66.3%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   39 Omega = +13.706534777518 eV  lamdba = +90.47 nm <FT> = +19.7431 <K_x> = +0.4844 <K_d> = -6.5209\r\n",
@@ -3276,8 +3276,8 @@
       "T00 ERR ...   S =   40 Omega = +13.887476927375 eV  lamdba = +89.29 nm <FT> = +19.3568 <K_x> = +0.2959 <K_d> = -5.7653\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0103 dy = -0.2710 dz = -0.1354 |d|^2 = +0.0919 f = +0.0313\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   41 Omega = +13.959330130471 eV  lamdba = +88.83 nm <FT> = +19.8859 <K_x> = +0.2090 <K_d> = -6.1355\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0366 dy = +0.0150 dz = +0.0082 |d|^2 = +0.0016 f = +0.0006\r\n",
+      "T00 ERR ...   S =   41 Omega = +13.959330130469 eV  lamdba = +88.83 nm <FT> = +19.8859 <K_x> = +0.2090 <K_d> = -6.1355\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0366 dy = -0.0150 dz = -0.0082 |d|^2 = +0.0016 f = +0.0006\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+8    : 76.2%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   42 Omega = +14.137623956323 eV  lamdba = +87.71 nm <FT> = +20.0551 <K_x> = +0.5871 <K_d> = -6.5045\r\n",
@@ -3292,7 +3292,7 @@
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0423 dy = +1.3762 dz = +0.7543 |d|^2 = +2.4649 f = +0.8712\r\n",
       "T00 ERR ...            HOMO-6   -> LUMO+3    : 60.6%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   45 Omega = +14.592853690428 eV  lamdba = +84.97 nm <FT> = +20.8169 <K_x> = +0.3343 <K_d> = -6.5583\r\n",
+      "T00 ERR ...   S =   45 Omega = +14.592853690429 eV  lamdba = +84.97 nm <FT> = +20.8169 <K_x> = +0.3343 <K_d> = -6.5583\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0202 dy = -0.0146 dz = +0.0140 |d|^2 = +0.0008 f = +0.0003\r\n",
       "T00 ERR ...            HOMO-9   -> LUMO+0    : 74.4%\r\n",
       "T00 ERR ... \r\n",
@@ -3301,7 +3301,7 @@
       "T00 ERR ...            HOMO-2   -> LUMO+6    : 78.2%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   47 Omega = +14.864091648669 eV  lamdba = +83.42 nm <FT> = +20.7752 <K_x> = +0.6354 <K_d> = -6.5465\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0388 dy = +0.8148 dz = +0.4023 |d|^2 = +0.8273 f = +0.3013\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0388 dy = -0.8148 dz = -0.4023 |d|^2 = +0.8273 f = +0.3013\r\n",
       "T00 ERR ...            HOMO-6   -> LUMO+4    : 54.0%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   48 Omega = +14.882187874598 eV  lamdba = +83.32 nm <FT> = +20.2671 <K_x> = +0.3229 <K_d> = -5.7077\r\n",
@@ -3309,7 +3309,7 @@
       "T00 ERR ...            HOMO-2   -> LUMO+7    : 84.5%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   49 Omega = +14.928613007808 eV  lamdba = +83.06 nm <FT> = +20.9576 <K_x> = +0.4786 <K_d> = -6.5076\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1771 dy = +0.1686 dz = -0.3305 |d|^2 = +0.1690 f = +0.0618\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1771 dy = -0.1686 dz = +0.3305 |d|^2 = +0.1690 f = +0.0618\r\n",
       "T00 ERR ...            HOMO-8   -> LUMO+0    : 53.5%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   50 Omega = +14.973168211412 eV  lamdba = +82.81 nm <FT> = +20.5399 <K_x> = +0.1903 <K_d> = -5.7571\r\n",
@@ -3320,13 +3320,13 @@
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1176 dy = -0.3718 dz = -0.1336 |d|^2 = +0.1699 f = +0.0637\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   52 Omega = +15.316311114506 eV  lamdba = +80.96 nm <FT> = +20.9096 <K_x> = +0.3832 <K_d> = -5.9764\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.4515 dy = +0.0009 dz = -0.2445 |d|^2 = +0.2637 f = +0.0989\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.4515 dy = -0.0009 dz = +0.2445 |d|^2 = +0.2637 f = +0.0989\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   53 Omega = +15.407588894004 eV  lamdba = +80.48 nm <FT> = +21.8081 <K_x> = +0.3376 <K_d> = -6.7381\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0135 dy = +0.0022 dz = -0.0533 |d|^2 = +0.0030 f = +0.0011\r\n",
+      "T00 ERR ...   S =   53 Omega = +15.407588894005 eV  lamdba = +80.48 nm <FT> = +21.8081 <K_x> = +0.3376 <K_d> = -6.7381\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0135 dy = -0.0022 dz = +0.0533 |d|^2 = +0.0030 f = +0.0011\r\n",
       "T00 ERR ...            HOMO-7   -> LUMO+2    : 64.0%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   54 Omega = +15.438495104256 eV  lamdba = +80.32 nm <FT> = +21.4750 <K_x> = +0.4081 <K_d> = -6.4445\r\n",
+      "T00 ERR ...   S =   54 Omega = +15.438495104255 eV  lamdba = +80.32 nm <FT> = +21.4750 <K_x> = +0.4081 <K_d> = -6.4445\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1188 dy = +0.1284 dz = -0.2215 |d|^2 = +0.0797 f = +0.0301\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+9    : 77.3%\r\n",
       "T00 ERR ... \r\n",
@@ -3335,11 +3335,11 @@
       "T00 ERR ...            HOMO-3   -> LUMO+6    : 55.5%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   56 Omega = +15.776849875525 eV  lamdba = +78.60 nm <FT> = +21.5868 <K_x> = +0.1571 <K_d> = -5.9670\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0173 dy = +0.0565 dz = +0.0177 |d|^2 = +0.0038 f = +0.0015\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0173 dy = -0.0565 dz = -0.0177 |d|^2 = +0.0038 f = +0.0015\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+9    : 65.3%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   57 Omega = +15.903027841707 eV  lamdba = +77.97 nm <FT> = +21.4759 <K_x> = +0.4101 <K_d> = -5.9829\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1622 dy = +0.0049 dz = -0.0348 |d|^2 = +0.0275 f = +0.0107\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1622 dy = -0.0049 dz = +0.0348 |d|^2 = +0.0275 f = +0.0107\r\n",
       "T00 ERR ...            HOMO-5   -> LUMO+6    : 53.7%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   58 Omega = +15.928636719951 eV  lamdba = +77.85 nm <FT> = +21.6431 <K_x> = +0.6451 <K_d> = -6.3596\r\n",
@@ -3349,18 +3349,18 @@
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0397 dy = +0.2694 dz = -0.0638 |d|^2 = +0.0782 f = +0.0310\r\n",
       "T00 ERR ...            HOMO-5   -> LUMO+7    : 59.1%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   60 Omega = +16.165981716060 eV  lamdba = +76.70 nm <FT> = +21.8232 <K_x> = +0.4076 <K_d> = -6.0649\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0868 dy = +0.2849 dz = +0.2737 |d|^2 = +0.1636 f = +0.0648\r\n",
+      "T00 ERR ...   S =   60 Omega = +16.165981716061 eV  lamdba = +76.70 nm <FT> = +21.8232 <K_x> = +0.4076 <K_d> = -6.0649\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0868 dy = -0.2849 dz = -0.2737 |d|^2 = +0.1636 f = +0.0648\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   61 Omega = +16.257142990327 eV  lamdba = +76.27 nm <FT> = +22.1329 <K_x> = +0.9278 <K_d> = -6.8036\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.2305 dy = -0.2933 dz = -0.0407 |d|^2 = +0.1408 f = +0.0561\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.2305 dy = +0.2933 dz = +0.0407 |d|^2 = +0.1408 f = +0.0561\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   62 Omega = +16.284808123869 eV  lamdba = +76.14 nm <FT> = +21.9693 <K_x> = +0.4125 <K_d> = -6.0970\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0901 dy = +0.3885 dz = +0.2262 |d|^2 = +0.2102 f = +0.0839\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0901 dy = -0.3885 dz = -0.2262 |d|^2 = +0.2102 f = +0.0839\r\n",
       "T00 ERR ...            HOMO-3   -> LUMO+7    : 73.5%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   63 Omega = +16.390720476120 eV  lamdba = +75.65 nm <FT> = +21.9678 <K_x> = +0.4380 <K_d> = -6.0151\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1649 dy = +0.5202 dz = +0.3658 |d|^2 = +0.4316 f = +0.1733\r\n",
+      "T00 ERR ...   S =   63 Omega = +16.390720476119 eV  lamdba = +75.65 nm <FT> = +21.9678 <K_x> = +0.4380 <K_d> = -6.0151\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1649 dy = -0.5202 dz = -0.3658 |d|^2 = +0.4316 f = +0.1733\r\n",
       "T00 ERR ...            HOMO-4   -> LUMO+7    : 56.0%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   64 Omega = +16.713529772271 eV  lamdba = +74.19 nm <FT> = +22.9392 <K_x> = +0.4020 <K_d> = -6.6276\r\n",
@@ -3371,8 +3371,8 @@
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.8046 dy = +0.1723 dz = -0.3501 |d|^2 = +0.7997 f = +0.3312\r\n",
       "T00 ERR ...            HOMO-6   -> LUMO+6    : 66.4%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   66 Omega = +16.988094288098 eV  lamdba = +72.99 nm <FT> = +22.8123 <K_x> = +0.4507 <K_d> = -6.2749\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.4239 dy = +0.1363 dz = -0.1748 |d|^2 = +0.2288 f = +0.0952\r\n",
+      "T00 ERR ...   S =   66 Omega = +16.988094288097 eV  lamdba = +72.99 nm <FT> = +22.8123 <K_x> = +0.4507 <K_d> = -6.2749\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.4239 dy = -0.1363 dz = +0.1748 |d|^2 = +0.2288 f = +0.0952\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   67 Omega = +17.034095975148 eV  lamdba = +72.80 nm <FT> = +22.8272 <K_x> = +0.3359 <K_d> = -6.1290\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0240 dy = -0.0090 dz = -0.0001 |d|^2 = +0.0007 f = +0.0003\r\n",
@@ -3380,15 +3380,15 @@
       "T00 ERR ...   S =   68 Omega = +17.214715383253 eV  lamdba = +72.03 nm <FT> = +22.9047 <K_x> = +0.4888 <K_d> = -6.1788\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1186 dy = -0.0235 dz = -0.0735 |d|^2 = +0.0200 f = +0.0084\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   69 Omega = +17.292747174784 eV  lamdba = +71.71 nm <FT> = +23.5705 <K_x> = +0.2318 <K_d> = -6.5095\r\n",
+      "T00 ERR ...   S =   69 Omega = +17.292747174785 eV  lamdba = +71.71 nm <FT> = +23.5705 <K_x> = +0.2318 <K_d> = -6.5095\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0638 dy = -0.0274 dz = +0.0478 |d|^2 = +0.0071 f = +0.0030\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+10   : 93.7%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   70 Omega = +17.298616204966 eV  lamdba = +71.68 nm <FT> = +23.2613 <K_x> = +0.9645 <K_d> = -6.9272\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.2415 dy = -0.1285 dz = +0.2594 |d|^2 = +0.1421 f = +0.0602\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.2415 dy = +0.1285 dz = -0.2594 |d|^2 = +0.1421 f = +0.0602\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   71 Omega = +17.448991088648 eV  lamdba = +71.06 nm <FT> = +23.2748 <K_x> = +0.3041 <K_d> = -6.1299\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.2163 dy = +0.0414 dz = -0.1116 |d|^2 = +0.0609 f = +0.0261\r\n",
+      "T00 ERR ...   S =   71 Omega = +17.448991088647 eV  lamdba = +71.06 nm <FT> = +23.2748 <K_x> = +0.3041 <K_d> = -6.1299\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.2163 dy = -0.0414 dz = +0.1116 |d|^2 = +0.0609 f = +0.0261\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   72 Omega = +17.520647809135 eV  lamdba = +70.77 nm <FT> = +23.0099 <K_x> = +0.5430 <K_d> = -6.0323\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.8686 dy = +0.2297 dz = -0.3618 |d|^2 = +0.9382 f = +0.4027\r\n",
@@ -3400,45 +3400,45 @@
       "T00 ERR ...   S =   74 Omega = +17.836298783158 eV  lamdba = +69.52 nm <FT> = +23.9617 <K_x> = +1.0960 <K_d> = -7.2214\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.3664 dy = -0.4047 dz = +0.7235 |d|^2 = +0.8215 f = +0.3590\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   75 Omega = +18.087259572581 eV  lamdba = +68.56 nm <FT> = +23.9242 <K_x> = +1.0949 <K_d> = -6.9318\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.9927 dy = -0.2892 dz = +0.3808 |d|^2 = +1.2140 f = +0.5380\r\n",
+      "T00 ERR ...   S =   75 Omega = +18.087259572580 eV  lamdba = +68.56 nm <FT> = +23.9242 <K_x> = +1.0949 <K_d> = -6.9318\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.9927 dy = +0.2892 dz = -0.3808 |d|^2 = +1.2140 f = +0.5380\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   76 Omega = +18.144849492379 eV  lamdba = +68.34 nm <FT> = +24.4378 <K_x> = +0.5461 <K_d> = -6.8390\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0716 dy = -0.6575 dz = -0.3898 |d|^2 = +0.5893 f = +0.2620\r\n",
+      "T00 ERR ...   S =   76 Omega = +18.144849492377 eV  lamdba = +68.34 nm <FT> = +24.4378 <K_x> = +0.5461 <K_d> = -6.8390\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0716 dy = +0.6575 dz = +0.3898 |d|^2 = +0.5893 f = +0.2620\r\n",
       "T00 ERR ...            HOMO-4   -> LUMO+8    : 52.4%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   77 Omega = +18.320320702132 eV  lamdba = +67.68 nm <FT> = +24.2169 <K_x> = +0.5587 <K_d> = -6.4553\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1445 dy = +0.0036 dz = -0.1074 |d|^2 = +0.0324 f = +0.0146\r\n",
+      "T00 ERR ...   S =   77 Omega = +18.320320702130 eV  lamdba = +67.68 nm <FT> = +24.2169 <K_x> = +0.5587 <K_d> = -6.4553\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1445 dy = -0.0036 dz = +0.1074 |d|^2 = +0.0324 f = +0.0146\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   78 Omega = +18.362325034038 eV  lamdba = +67.53 nm <FT> = +24.4927 <K_x> = +0.1908 <K_d> = -6.3211\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1537 dy = +0.1104 dz = -0.2310 |d|^2 = +0.0892 f = +0.0401\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1537 dy = -0.1104 dz = +0.2310 |d|^2 = +0.0892 f = +0.0401\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+11   : 76.3%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   79 Omega = +18.550409183279 eV  lamdba = +66.84 nm <FT> = +24.2870 <K_x> = +0.6684 <K_d> = -6.4050\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0027 dy = +0.0905 dz = +0.0626 |d|^2 = +0.0121 f = +0.0055\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0027 dy = -0.0905 dz = -0.0626 |d|^2 = +0.0121 f = +0.0055\r\n",
       "T00 ERR ...            HOMO-8   -> LUMO+3    : 60.3%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   80 Omega = +18.569586899643 eV  lamdba = +66.78 nm <FT> = +24.3662 <K_x> = +0.3965 <K_d> = -6.1930\r\n",
+      "T00 ERR ...   S =   80 Omega = +18.569586899642 eV  lamdba = +66.78 nm <FT> = +24.3662 <K_x> = +0.3965 <K_d> = -6.1930\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0332 dy = -0.0930 dz = -0.0308 |d|^2 = +0.0107 f = +0.0049\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+9    : 64.6%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   81 Omega = +18.612252891393 eV  lamdba = +66.62 nm <FT> = +24.9586 <K_x> = +0.2384 <K_d> = -6.5847\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0034 dy = +0.0018 dz = +0.0064 |d|^2 = +0.0001 f = +0.0000\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0034 dy = -0.0018 dz = -0.0064 |d|^2 = +0.0001 f = +0.0000\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+11   : 95.4%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   82 Omega = +18.645266375804 eV  lamdba = +66.50 nm <FT> = +24.2065 <K_x> = +0.3843 <K_d> = -5.9456\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0233 dy = +0.1204 dz = +0.0524 |d|^2 = +0.0178 f = +0.0081\r\n",
       "T00 ERR ...            HOMO-9   -> LUMO+3    : 64.9%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   83 Omega = +18.951259034699 eV  lamdba = +65.43 nm <FT> = +24.8950 <K_x> = +0.3852 <K_d> = -6.3290\r\n",
+      "T00 ERR ...   S =   83 Omega = +18.951259034698 eV  lamdba = +65.43 nm <FT> = +24.8950 <K_x> = +0.3852 <K_d> = -6.3290\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0364 dy = +0.4663 dz = +0.2319 |d|^2 = +0.2726 f = +0.1266\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   84 Omega = +19.045930752232 eV  lamdba = +65.11 nm <FT> = +24.8021 <K_x> = +0.5401 <K_d> = -6.2964\r\n",
+      "T00 ERR ...   S =   84 Omega = +19.045930752231 eV  lamdba = +65.11 nm <FT> = +24.8021 <K_x> = +0.5401 <K_d> = -6.2964\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.5850 dy = +0.1094 dz = -0.2473 |d|^2 = +0.4154 f = +0.1938\r\n",
       "T00 ERR ...            HOMO-8   -> LUMO+4    : 61.1%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   85 Omega = +19.094894470989 eV  lamdba = +64.94 nm <FT> = +24.5918 <K_x> = +0.2337 <K_d> = -5.7306\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0422 dy = -0.4131 dz = -0.2431 |d|^2 = +0.2315 f = +0.1083\r\n",
+      "T00 ERR ...   S =   85 Omega = +19.094894470988 eV  lamdba = +64.94 nm <FT> = +24.5918 <K_x> = +0.2337 <K_d> = -5.7306\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0422 dy = +0.4131 dz = +0.2431 |d|^2 = +0.2315 f = +0.1083\r\n",
       "T00 ERR ...            HOMO-7   -> LUMO+5    : 65.1%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   86 Omega = +19.319493090348 eV  lamdba = +64.18 nm <FT> = +25.6091 <K_x> = +0.7397 <K_d> = -7.0293\r\n",
@@ -3449,58 +3449,58 @@
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0009 dy = +0.0064 dz = -0.0041 |d|^2 = +0.0001 f = +0.0000\r\n",
       "T00 ERR ...            HOMO-10  -> LUMO+0    : 95.6%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   88 Omega = +19.410446281934 eV  lamdba = +63.88 nm <FT> = +25.0195 <K_x> = +0.5873 <K_d> = -6.1964\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0245 dy = +0.4296 dz = +0.2052 |d|^2 = +0.2272 f = +0.1081\r\n",
+      "T00 ERR ...   S =   88 Omega = +19.410446281933 eV  lamdba = +63.88 nm <FT> = +25.0195 <K_x> = +0.5873 <K_d> = -6.1964\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0245 dy = -0.4296 dz = -0.2052 |d|^2 = +0.2272 f = +0.1081\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   89 Omega = +19.519116513731 eV  lamdba = +63.53 nm <FT> = +25.1591 <K_x> = +0.4968 <K_d> = -6.1367\r\n",
+      "T00 ERR ...   S =   89 Omega = +19.519116513732 eV  lamdba = +63.53 nm <FT> = +25.1591 <K_x> = +0.4968 <K_d> = -6.1367\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0196 dy = +0.4357 dz = +0.2428 |d|^2 = +0.2491 f = +0.1191\r\n",
       "T00 ERR ...            HOMO-7   -> LUMO+6    : 89.1%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   90 Omega = +19.715914892808 eV  lamdba = +62.89 nm <FT> = +25.7890 <K_x> = +0.2633 <K_d> = -6.3365\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0232 dy = -0.0088 dz = -0.0155 |d|^2 = +0.0009 f = +0.0004\r\n",
+      "T00 ERR ...   S =   90 Omega = +19.715914892807 eV  lamdba = +62.89 nm <FT> = +25.7890 <K_x> = +0.2633 <K_d> = -6.3365\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0232 dy = +0.0088 dz = +0.0155 |d|^2 = +0.0009 f = +0.0004\r\n",
       "T00 ERR ...            HOMO-5   -> LUMO+9    : 88.9%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   91 Omega = +19.812982932673 eV  lamdba = +62.59 nm <FT> = +25.6717 <K_x> = +0.5817 <K_d> = -6.4404\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.5028 dy = -0.1235 dz = +0.2060 |d|^2 = +0.3105 f = +0.1507\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.5028 dy = +0.1235 dz = -0.2060 |d|^2 = +0.3105 f = +0.1507\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   92 Omega = +19.937306936555 eV  lamdba = +62.19 nm <FT> = +25.9168 <K_x> = +0.1874 <K_d> = -6.1669\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0617 dy = +0.1065 dz = -0.0042 |d|^2 = +0.0152 f = +0.0074\r\n",
+      "T00 ERR ...   S =   92 Omega = +19.937306936556 eV  lamdba = +62.19 nm <FT> = +25.9168 <K_x> = +0.1874 <K_d> = -6.1669\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0617 dy = -0.1065 dz = +0.0042 |d|^2 = +0.0152 f = +0.0074\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+12   : 81.9%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   93 Omega = +19.973429692380 eV  lamdba = +62.08 nm <FT> = +26.3953 <K_x> = +0.5587 <K_d> = -6.9806\r\n",
+      "T00 ERR ...   S =   93 Omega = +19.973429692381 eV  lamdba = +62.08 nm <FT> = +26.3953 <K_x> = +0.5587 <K_d> = -6.9806\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.3574 dy = +0.0914 dz = -0.1517 |d|^2 = +0.1591 f = +0.0779\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+10   : 86.0%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   94 Omega = +20.070715566547 eV  lamdba = +61.78 nm <FT> = +25.6566 <K_x> = +0.1807 <K_d> = -5.7666\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0714 dy = +0.1117 dz = +0.0969 |d|^2 = +0.0269 f = +0.0132\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0714 dy = -0.1117 dz = -0.0969 |d|^2 = +0.0269 f = +0.0132\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   95 Omega = +20.134450706713 eV  lamdba = +61.59 nm <FT> = +25.8790 <K_x> = +0.4517 <K_d> = -6.1962\r\n",
+      "T00 ERR ...   S =   95 Omega = +20.134450706712 eV  lamdba = +61.59 nm <FT> = +25.8790 <K_x> = +0.4517 <K_d> = -6.1962\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0129 dy = -0.3427 dz = -0.1842 |d|^2 = +0.1515 f = +0.0747\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   96 Omega = +20.218039740144 eV  lamdba = +61.33 nm <FT> = +26.0618 <K_x> = +0.5037 <K_d> = -6.3475\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1080 dy = +0.0372 dz = -0.0381 |d|^2 = +0.0145 f = +0.0072\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1080 dy = -0.0372 dz = +0.0381 |d|^2 = +0.0145 f = +0.0072\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   97 Omega = +20.515749852788 eV  lamdba = +60.44 nm <FT> = +26.8380 <K_x> = +0.3199 <K_d> = -6.6422\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1120 dy = +0.1115 dz = -0.2191 |d|^2 = +0.0730 f = +0.0367\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1120 dy = -0.1115 dz = +0.2191 |d|^2 = +0.0730 f = +0.0367\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+13   : 95.2%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   98 Omega = +20.551625149066 eV  lamdba = +60.34 nm <FT> = +26.5521 <K_x> = +0.6403 <K_d> = -6.6408\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1019 dy = -0.2932 dz = -0.1384 |d|^2 = +0.1155 f = +0.0582\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1019 dy = +0.2932 dz = +0.1384 |d|^2 = +0.1155 f = +0.0582\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+12   : 53.9%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   99 Omega = +20.588338335085 eV  lamdba = +60.23 nm <FT> = +26.2491 <K_x> = +0.6873 <K_d> = -6.3481\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0060 dy = +0.6637 dz = +0.3664 |d|^2 = +0.5748 f = +0.2899\r\n",
+      "T00 ERR ...   S =   99 Omega = +20.588338335084 eV  lamdba = +60.23 nm <FT> = +26.2491 <K_x> = +0.6873 <K_d> = -6.3481\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0060 dy = -0.6637 dz = -0.3664 |d|^2 = +0.5748 f = +0.2899\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =  100 Omega = +20.614077112944 eV  lamdba = +60.15 nm <FT> = +26.5955 <K_x> = +0.2332 <K_d> = -6.2146\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0051 dy = +0.1405 dz = +0.1277 |d|^2 = +0.0361 f = +0.0182\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+13   : 59.9%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:28:13 BSE calculation took 14.797998158 seconds.\r\n",
-      "T00 ERR ... 2023-8-25 5:28:13 GWBSE calculation finished \r\n",
+      "T00 ERR ... 2023-9-1 5:26:9 BSE calculation took 15.843731612 seconds.\r\n",
+      "T00 ERR ... 2023-9-1 5:26:9 GWBSE calculation finished \r\n",
       "T00 ERR ... Filter overlap not used in first iteration as it needs a reference state\r\n",
       "T00 ERR ... No State found by tracker using last state: s1\r\n",
-      "T00 ERR ... 2023-8-25 5:28:13 Evaluating staticregion 1\r\n",
-      "T00 ERR ... 2023-8-25 5:28:13 Writing checkpoint to checkpoint_iter_1.hdf5\r\n",
+      "T00 ERR ... 2023-9-1 5:26:9 Evaluating staticregion 1\r\n",
+      "T00 ERR ... 2023-9-1 5:26:9 Writing checkpoint to checkpoint_iter_1.hdf5\r\n",
       "T00 ERR ... Next State is: s1\r\n",
       "T00 ERR ... Reporting job results\r\n",
       "\r\n",
@@ -3529,10 +3529,10 @@
    "execution_count": 23,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2023-08-25T05:28:13.673091Z",
-     "iopub.status.busy": "2023-08-25T05:28:13.672419Z",
-     "iopub.status.idle": "2023-08-25T05:28:13.756192Z",
-     "shell.execute_reply": "2023-08-25T05:28:13.755603Z"
+     "iopub.execute_input": "2023-09-01T05:26:09.332730Z",
+     "iopub.status.busy": "2023-09-01T05:26:09.332498Z",
+     "iopub.status.idle": "2023-09-01T05:26:09.414331Z",
+     "shell.execute_reply": "2023-09-01T05:26:09.413762Z"
     }
    },
    "outputs": [],
@@ -3579,10 +3579,10 @@
    "execution_count": 24,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2023-08-25T05:28:13.760807Z",
-     "iopub.status.busy": "2023-08-25T05:28:13.760386Z",
-     "iopub.status.idle": "2023-08-25T05:28:14.152450Z",
-     "shell.execute_reply": "2023-08-25T05:28:14.151857Z"
+     "iopub.execute_input": "2023-09-01T05:26:09.417917Z",
+     "iopub.status.busy": "2023-09-01T05:26:09.417477Z",
+     "iopub.status.idle": "2023-09-01T05:26:09.788016Z",
+     "shell.execute_reply": "2023-09-01T05:26:09.787452Z"
     }
    },
    "outputs": [],
@@ -3600,10 +3600,10 @@
    "execution_count": 25,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2023-08-25T05:28:14.156480Z",
-     "iopub.status.busy": "2023-08-25T05:28:14.155990Z",
-     "iopub.status.idle": "2023-08-25T05:28:14.331672Z",
-     "shell.execute_reply": "2023-08-25T05:28:14.331140Z"
+     "iopub.execute_input": "2023-09-01T05:26:09.792113Z",
+     "iopub.status.busy": "2023-09-01T05:26:09.791804Z",
+     "iopub.status.idle": "2023-09-01T05:26:09.975680Z",
+     "shell.execute_reply": "2023-09-01T05:26:09.963227Z"
     }
    },
    "outputs": [
diff --git a/.doctrees/tools/reference.doctree b/.doctrees/tools/reference.doctree
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delta 60
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diff --git a/.doctrees/tools/votca_property.doctree b/.doctrees/tools/votca_property.doctree
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diff --git a/.doctrees/xtp-tutorials/DFTGWBSE_ENERGY.doctree b/.doctrees/xtp-tutorials/DFTGWBSE_ENERGY.doctree
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diff --git a/.doctrees/xtp-tutorials/LAMMPS_KMC.doctree b/.doctrees/xtp-tutorials/LAMMPS_KMC.doctree
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GIT binary patch
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diff --git a/.doctrees/xtp-tutorials/QMMM_GROMACS.doctree b/.doctrees/xtp-tutorials/QMMM_GROMACS.doctree
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GIT binary patch
delta 283339
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diff --git a/.doctrees/xtp-tutorials/QMMM_LAMMPS.doctree b/.doctrees/xtp-tutorials/QMMM_LAMMPS.doctree
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diff --git a/_sources/tools/votca_property.rst.txt b/_sources/tools/votca_property.rst.txt
index 4cd4ca89d..1fa34cd38 100644
--- a/_sources/tools/votca_property.rst.txt
+++ b/_sources/tools/votca_property.rst.txt
@@ -14,7 +14,7 @@ SYNOPSIS
 DESCRIPTION
 ***********
 votca_property
-votca_tools, version 2023-rc.2-dev gitid: 4645704 (compiled Aug 25 2023, 05:20:12)
+votca_tools, version 2023-rc.2-dev gitid: 4645704 (compiled Sep  1 2023, 05:18:03)
 
 Helper for parsing XML files
 
diff --git a/_sources/xtp-tutorials/DFTGWBSE_ENERGY.ipynb.txt b/_sources/xtp-tutorials/DFTGWBSE_ENERGY.ipynb.txt
index 566159645..6eebf8bce 100644
--- a/_sources/xtp-tutorials/DFTGWBSE_ENERGY.ipynb.txt
+++ b/_sources/xtp-tutorials/DFTGWBSE_ENERGY.ipynb.txt
@@ -43,10 +43,10 @@
    "execution_count": 1,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2023-08-25T05:23:00.526796Z",
-     "iopub.status.busy": "2023-08-25T05:23:00.526396Z",
-     "iopub.status.idle": "2023-08-25T05:23:00.661113Z",
-     "shell.execute_reply": "2023-08-25T05:23:00.660308Z"
+     "iopub.execute_input": "2023-09-01T05:20:49.382548Z",
+     "iopub.status.busy": "2023-09-01T05:20:49.381311Z",
+     "iopub.status.idle": "2023-09-01T05:20:49.514418Z",
+     "shell.execute_reply": "2023-09-01T05:20:49.513713Z"
     }
    },
    "outputs": [
@@ -60,7 +60,7 @@
       "\r\n",
       "please submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_tools, version 2023-rc.2-dev gitid: 4645704 (compiled Aug 25 2023, 05:20:12)\r\n",
+      "xtp_tools, version 2023-rc.2-dev gitid: 4645704 (compiled Sep  1 2023, 05:18:03)\r\n",
       "\r\n",
       "Runs excitation/charge transport tools\r\n",
       "\r\n",
@@ -110,10 +110,10 @@
    "execution_count": 2,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2023-08-25T05:23:00.667316Z",
-     "iopub.status.busy": "2023-08-25T05:23:00.666846Z",
-     "iopub.status.idle": "2023-08-25T05:23:08.331452Z",
-     "shell.execute_reply": "2023-08-25T05:23:08.330389Z"
+     "iopub.execute_input": "2023-09-01T05:20:49.519128Z",
+     "iopub.status.busy": "2023-09-01T05:20:49.518545Z",
+     "iopub.status.idle": "2023-09-01T05:20:57.097755Z",
+     "shell.execute_reply": "2023-09-01T05:20:57.096792Z"
     }
    },
    "outputs": [],
@@ -141,10 +141,10 @@
    "execution_count": 3,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2023-08-25T05:23:08.336512Z",
-     "iopub.status.busy": "2023-08-25T05:23:08.335922Z",
-     "iopub.status.idle": "2023-08-25T05:23:08.579184Z",
-     "shell.execute_reply": "2023-08-25T05:23:08.578352Z"
+     "iopub.execute_input": "2023-09-01T05:20:57.102314Z",
+     "iopub.status.busy": "2023-09-01T05:20:57.101761Z",
+     "iopub.status.idle": "2023-09-01T05:20:57.339846Z",
+     "shell.execute_reply": "2023-09-01T05:20:57.339121Z"
     }
    },
    "outputs": [
@@ -174,10 +174,10 @@
    "execution_count": 4,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2023-08-25T05:23:08.585171Z",
-     "iopub.status.busy": "2023-08-25T05:23:08.584800Z",
-     "iopub.status.idle": "2023-08-25T05:23:08.699149Z",
-     "shell.execute_reply": "2023-08-25T05:23:08.698352Z"
+     "iopub.execute_input": "2023-09-01T05:20:57.343765Z",
+     "iopub.status.busy": "2023-09-01T05:20:57.343414Z",
+     "iopub.status.idle": "2023-09-01T05:20:57.457019Z",
+     "shell.execute_reply": "2023-09-01T05:20:57.456284Z"
     }
    },
    "outputs": [
@@ -221,10 +221,10 @@
    "execution_count": 5,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2023-08-25T05:23:08.704347Z",
-     "iopub.status.busy": "2023-08-25T05:23:08.703686Z",
-     "iopub.status.idle": "2023-08-25T05:23:08.817535Z",
-     "shell.execute_reply": "2023-08-25T05:23:08.816723Z"
+     "iopub.execute_input": "2023-09-01T05:20:57.461618Z",
+     "iopub.status.busy": "2023-09-01T05:20:57.461158Z",
+     "iopub.status.idle": "2023-09-01T05:20:57.573943Z",
+     "shell.execute_reply": "2023-09-01T05:20:57.573204Z"
     }
    },
    "outputs": [
@@ -253,10 +253,10 @@
    "execution_count": 6,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2023-08-25T05:23:08.821993Z",
-     "iopub.status.busy": "2023-08-25T05:23:08.821600Z",
-     "iopub.status.idle": "2023-08-25T05:23:15.655677Z",
-     "shell.execute_reply": "2023-08-25T05:23:15.654615Z"
+     "iopub.execute_input": "2023-09-01T05:20:57.577528Z",
+     "iopub.status.busy": "2023-09-01T05:20:57.577175Z",
+     "iopub.status.idle": "2023-09-01T05:21:04.071350Z",
+     "shell.execute_reply": "2023-09-01T05:21:04.070555Z"
     }
    },
    "outputs": [],
@@ -284,10 +284,10 @@
    "execution_count": 7,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2023-08-25T05:23:15.660562Z",
-     "iopub.status.busy": "2023-08-25T05:23:15.660012Z",
-     "iopub.status.idle": "2023-08-25T05:23:18.065304Z",
-     "shell.execute_reply": "2023-08-25T05:23:18.064506Z"
+     "iopub.execute_input": "2023-09-01T05:21:04.076264Z",
+     "iopub.status.busy": "2023-09-01T05:21:04.075822Z",
+     "iopub.status.idle": "2023-09-01T05:21:06.788140Z",
+     "shell.execute_reply": "2023-09-01T05:21:06.787464Z"
     }
    },
    "outputs": [
@@ -301,17 +301,17 @@
       "\r\n",
       "please submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_tools, version 2023-rc.2-dev gitid: 4645704 (compiled Aug 25 2023, 05:20:12)\r\n",
+      "xtp_tools, version 2023-rc.2-dev gitid: 4645704 (compiled Sep  1 2023, 05:18:03)\r\n",
       "\r\n",
       "Initializing tool\r\n",
       "... partialcharges Evaluating tool\r\n",
       "... partialcharges  Using 1 threads\r\n",
       "... ...  Loading QM data from methane.orb\r\n",
       "... ... ===== Running on 1 threads ===== \r\n",
-      "... ... 2023-8-25 5:23:16 Calculated Densities at Numerical Grid, Number of electrons is -2.37461e-08\r\n",
-      "... ... 2023-8-25 5:23:16 Calculating ESP at CHELPG grid points\r\n",
-      "... ... 2023-8-25 5:23:17 Netcharge constrained to 0\r\n",
-      "... ...  Sum of fitted charges: 2.42306e-14\r\n",
+      "... ... 2023-9-1 5:21:4 Calculated Densities at Numerical Grid, Number of electrons is -2.37461e-08\r\n",
+      "... ... 2023-9-1 5:21:4 Calculating ESP at CHELPG grid points\r\n",
+      "... ... 2023-9-1 5:21:6 Netcharge constrained to 0\r\n",
+      "... ...  Sum of fitted charges: 2.4189e-14\r\n",
       "... ...  RMSE of fit:  0.00221585\r\n",
       "... ...  RRMSE of fit: 0.107179\r\n",
       "... ... El Dipole from fitted charges [e*bohr]:\r\n",
@@ -339,10 +339,10 @@
    "execution_count": 8,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2023-08-25T05:23:18.069532Z",
-     "iopub.status.busy": "2023-08-25T05:23:18.068923Z",
-     "iopub.status.idle": "2023-08-25T05:23:18.210231Z",
-     "shell.execute_reply": "2023-08-25T05:23:18.209419Z"
+     "iopub.execute_input": "2023-09-01T05:21:06.792119Z",
+     "iopub.status.busy": "2023-09-01T05:21:06.791684Z",
+     "iopub.status.idle": "2023-09-01T05:21:06.928825Z",
+     "shell.execute_reply": "2023-09-01T05:21:06.927934Z"
     }
    },
    "outputs": [
@@ -356,7 +356,7 @@
       "\r\n",
       "please submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_tools, version 2023-rc.2-dev gitid: 4645704 (compiled Aug 25 2023, 05:20:12)\r\n",
+      "xtp_tools, version 2023-rc.2-dev gitid: 4645704 (compiled Sep  1 2023, 05:18:03)\r\n",
       "\r\n",
       "Initializing tool\r\n",
       "... spectrum Evaluating tool\r\n",
@@ -398,10 +398,10 @@
    "execution_count": 9,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2023-08-25T05:23:18.215201Z",
-     "iopub.status.busy": "2023-08-25T05:23:18.214632Z",
-     "iopub.status.idle": "2023-08-25T05:23:20.436166Z",
-     "shell.execute_reply": "2023-08-25T05:23:20.435387Z"
+     "iopub.execute_input": "2023-09-01T05:21:06.934257Z",
+     "iopub.status.busy": "2023-09-01T05:21:06.933716Z",
+     "iopub.status.idle": "2023-09-01T05:21:09.110395Z",
+     "shell.execute_reply": "2023-09-01T05:21:09.109695Z"
     }
    },
    "outputs": [
@@ -436,10 +436,10 @@
    "execution_count": 10,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2023-08-25T05:23:20.440581Z",
-     "iopub.status.busy": "2023-08-25T05:23:20.440073Z",
-     "iopub.status.idle": "2023-08-25T05:23:21.874189Z",
-     "shell.execute_reply": "2023-08-25T05:23:21.866002Z"
+     "iopub.execute_input": "2023-09-01T05:21:09.115558Z",
+     "iopub.status.busy": "2023-09-01T05:21:09.114948Z",
+     "iopub.status.idle": "2023-09-01T05:21:10.519619Z",
+     "shell.execute_reply": "2023-09-01T05:21:10.513458Z"
     }
    },
    "outputs": [
diff --git a/_sources/xtp-tutorials/LAMMPS_KMC.ipynb.txt b/_sources/xtp-tutorials/LAMMPS_KMC.ipynb.txt
index ab33c10fe..72adba79c 100644
--- a/_sources/xtp-tutorials/LAMMPS_KMC.ipynb.txt
+++ b/_sources/xtp-tutorials/LAMMPS_KMC.ipynb.txt
@@ -35,10 +35,10 @@
    "execution_count": 1,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2023-08-25T05:23:24.211660Z",
-     "iopub.status.busy": "2023-08-25T05:23:24.211459Z",
-     "iopub.status.idle": "2023-08-25T05:23:26.181634Z",
-     "shell.execute_reply": "2023-08-25T05:23:26.180603Z"
+     "iopub.execute_input": "2023-09-01T05:21:12.817359Z",
+     "iopub.status.busy": "2023-09-01T05:21:12.816856Z",
+     "iopub.status.idle": "2023-09-01T05:21:14.699722Z",
+     "shell.execute_reply": "2023-09-01T05:21:14.699007Z"
     }
    },
    "outputs": [
@@ -91,10 +91,10 @@
    "execution_count": 2,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2023-08-25T05:23:26.186724Z",
-     "iopub.status.busy": "2023-08-25T05:23:26.186175Z",
-     "iopub.status.idle": "2023-08-25T05:23:27.356683Z",
-     "shell.execute_reply": "2023-08-25T05:23:27.355859Z"
+     "iopub.execute_input": "2023-09-01T05:21:14.703870Z",
+     "iopub.status.busy": "2023-09-01T05:21:14.703388Z",
+     "iopub.status.idle": "2023-09-01T05:21:15.885813Z",
+     "shell.execute_reply": "2023-09-01T05:21:15.885097Z"
     }
    },
    "outputs": [
@@ -108,7 +108,7 @@
       "\r\n",
       "please submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_run, version 2023-rc.2-dev gitid: 4645704 (compiled Aug 25 2023, 05:20:12)\r\n",
+      "xtp_run, version 2023-rc.2-dev gitid: 4645704 (compiled Sep  1 2023, 05:18:03)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... eanalyze\r\n",
@@ -146,10 +146,10 @@
    "execution_count": 3,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2023-08-25T05:23:27.361934Z",
-     "iopub.status.busy": "2023-08-25T05:23:27.361256Z",
-     "iopub.status.idle": "2023-08-25T05:23:27.477417Z",
-     "shell.execute_reply": "2023-08-25T05:23:27.476583Z"
+     "iopub.execute_input": "2023-09-01T05:21:15.889950Z",
+     "iopub.status.busy": "2023-09-01T05:21:15.889577Z",
+     "iopub.status.idle": "2023-09-01T05:21:16.002680Z",
+     "shell.execute_reply": "2023-09-01T05:21:16.001958Z"
     }
    },
    "outputs": [
@@ -183,10 +183,10 @@
    "execution_count": 4,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2023-08-25T05:23:27.482695Z",
-     "iopub.status.busy": "2023-08-25T05:23:27.482125Z",
-     "iopub.status.idle": "2023-08-25T05:23:28.933681Z",
-     "shell.execute_reply": "2023-08-25T05:23:28.933145Z"
+     "iopub.execute_input": "2023-09-01T05:21:16.006937Z",
+     "iopub.status.busy": "2023-09-01T05:21:16.006426Z",
+     "iopub.status.idle": "2023-09-01T05:21:17.388709Z",
+     "shell.execute_reply": "2023-09-01T05:21:17.388113Z"
     }
    },
    "outputs": [
@@ -242,10 +242,10 @@
    "execution_count": 5,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2023-08-25T05:23:28.937173Z",
-     "iopub.status.busy": "2023-08-25T05:23:28.936837Z",
-     "iopub.status.idle": "2023-08-25T05:23:29.962965Z",
-     "shell.execute_reply": "2023-08-25T05:23:29.962125Z"
+     "iopub.execute_input": "2023-09-01T05:21:17.393061Z",
+     "iopub.status.busy": "2023-09-01T05:21:17.391982Z",
+     "iopub.status.idle": "2023-09-01T05:21:18.452211Z",
+     "shell.execute_reply": "2023-09-01T05:21:18.451480Z"
     }
    },
    "outputs": [
@@ -259,7 +259,7 @@
       "\r\n",
       "please submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_run, version 2023-rc.2-dev gitid: 4645704 (compiled Aug 25 2023, 05:20:12)\r\n",
+      "xtp_run, version 2023-rc.2-dev gitid: 4645704 (compiled Sep  1 2023, 05:18:03)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... ianalyze\r\n",
@@ -293,10 +293,10 @@
    "execution_count": 6,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2023-08-25T05:23:29.968161Z",
-     "iopub.status.busy": "2023-08-25T05:23:29.967393Z",
-     "iopub.status.idle": "2023-08-25T05:23:30.090974Z",
-     "shell.execute_reply": "2023-08-25T05:23:30.090315Z"
+     "iopub.execute_input": "2023-09-01T05:21:18.456991Z",
+     "iopub.status.busy": "2023-09-01T05:21:18.456592Z",
+     "iopub.status.idle": "2023-09-01T05:21:18.578152Z",
+     "shell.execute_reply": "2023-09-01T05:21:18.577600Z"
     }
    },
    "outputs": [
@@ -339,10 +339,10 @@
    "execution_count": 7,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2023-08-25T05:23:30.094394Z",
-     "iopub.status.busy": "2023-08-25T05:23:30.093920Z",
-     "iopub.status.idle": "2023-08-25T05:23:31.192357Z",
-     "shell.execute_reply": "2023-08-25T05:23:31.191517Z"
+     "iopub.execute_input": "2023-09-01T05:21:18.581968Z",
+     "iopub.status.busy": "2023-09-01T05:21:18.581429Z",
+     "iopub.status.idle": "2023-09-01T05:21:19.678048Z",
+     "shell.execute_reply": "2023-09-01T05:21:19.677329Z"
     }
    },
    "outputs": [
@@ -356,7 +356,7 @@
       "\r\n",
       "please submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_run, version 2023-rc.2-dev gitid: 4645704 (compiled Aug 25 2023, 05:20:12)\r\n",
+      "xtp_run, version 2023-rc.2-dev gitid: 4645704 (compiled Sep  1 2023, 05:18:03)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... kmcmultiple\r\n",
diff --git a/_sources/xtp-tutorials/QMMM_GROMACS.ipynb.txt b/_sources/xtp-tutorials/QMMM_GROMACS.ipynb.txt
index e9d2f9a44..fd52efb3d 100644
--- a/_sources/xtp-tutorials/QMMM_GROMACS.ipynb.txt
+++ b/_sources/xtp-tutorials/QMMM_GROMACS.ipynb.txt
@@ -43,10 +43,10 @@
    "execution_count": 1,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2023-08-25T05:23:33.804067Z",
-     "iopub.status.busy": "2023-08-25T05:23:33.803843Z",
-     "iopub.status.idle": "2023-08-25T05:23:33.939821Z",
-     "shell.execute_reply": "2023-08-25T05:23:33.938828Z"
+     "iopub.execute_input": "2023-09-01T05:21:22.168358Z",
+     "iopub.status.busy": "2023-09-01T05:21:22.168155Z",
+     "iopub.status.idle": "2023-09-01T05:21:22.300956Z",
+     "shell.execute_reply": "2023-09-01T05:21:22.300071Z"
     }
    },
    "outputs": [
@@ -60,7 +60,7 @@
       "\r\n",
       "please submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_tools, version 2023-rc.2-dev gitid: 4645704 (compiled Aug 25 2023, 05:20:12)\r\n",
+      "xtp_tools, version 2023-rc.2-dev gitid: 4645704 (compiled Sep  1 2023, 05:18:03)\r\n",
       "\r\n",
       "Runs excitation/charge transport tools\r\n",
       "\r\n",
@@ -116,10 +116,10 @@
    "execution_count": 2,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2023-08-25T05:23:33.944538Z",
-     "iopub.status.busy": "2023-08-25T05:23:33.944308Z",
-     "iopub.status.idle": "2023-08-25T05:23:34.058480Z",
-     "shell.execute_reply": "2023-08-25T05:23:34.057408Z"
+     "iopub.execute_input": "2023-09-01T05:21:22.305387Z",
+     "iopub.status.busy": "2023-09-01T05:21:22.304928Z",
+     "iopub.status.idle": "2023-09-01T05:21:22.418294Z",
+     "shell.execute_reply": "2023-09-01T05:21:22.417500Z"
     }
    },
    "outputs": [],
@@ -146,10 +146,10 @@
    "execution_count": 3,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2023-08-25T05:23:34.063261Z",
-     "iopub.status.busy": "2023-08-25T05:23:34.062859Z",
-     "iopub.status.idle": "2023-08-25T05:23:35.530122Z",
-     "shell.execute_reply": "2023-08-25T05:23:35.529321Z"
+     "iopub.execute_input": "2023-09-01T05:21:22.422298Z",
+     "iopub.status.busy": "2023-09-01T05:21:22.421842Z",
+     "iopub.status.idle": "2023-09-01T05:21:23.885730Z",
+     "shell.execute_reply": "2023-09-01T05:21:23.885036Z"
     }
    },
    "outputs": [
@@ -163,7 +163,7 @@
       "\r\n",
       "please submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_map, version 2023-rc.2-dev gitid: 4645704 (compiled Aug 25 2023, 05:20:12)\r\n",
+      "xtp_map, version 2023-rc.2-dev gitid: 4645704 (compiled Sep  1 2023, 05:18:03)\r\n",
       "\r\n",
       "Reading file MD_FILES/topol.tpr, VERSION 5.1.1 (single precision)\r\n",
       "Note: file tpx version 103, software tpx version 116\r\n",
@@ -11200,10 +11200,10 @@
    "execution_count": 4,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2023-08-25T05:23:35.534892Z",
-     "iopub.status.busy": "2023-08-25T05:23:35.534514Z",
-     "iopub.status.idle": "2023-08-25T05:23:36.876960Z",
-     "shell.execute_reply": "2023-08-25T05:23:36.876143Z"
+     "iopub.execute_input": "2023-09-01T05:21:23.889720Z",
+     "iopub.status.busy": "2023-09-01T05:21:23.889355Z",
+     "iopub.status.idle": "2023-09-01T05:21:25.192812Z",
+     "shell.execute_reply": "2023-09-01T05:21:25.192084Z"
     }
    },
    "outputs": [
@@ -11217,7 +11217,7 @@
       "\r\n",
       "please submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_run, version 2023-rc.2-dev gitid: 4645704 (compiled Aug 25 2023, 05:20:12)\r\n",
+      "xtp_run, version 2023-rc.2-dev gitid: 4645704 (compiled Sep  1 2023, 05:18:03)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... mapchecker\r\n",
@@ -11266,10 +11266,10 @@
    "execution_count": 5,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2023-08-25T05:23:36.881150Z",
-     "iopub.status.busy": "2023-08-25T05:23:36.880791Z",
-     "iopub.status.idle": "2023-08-25T05:23:39.346630Z",
-     "shell.execute_reply": "2023-08-25T05:23:39.345776Z"
+     "iopub.execute_input": "2023-09-01T05:21:25.197510Z",
+     "iopub.status.busy": "2023-09-01T05:21:25.197042Z",
+     "iopub.status.idle": "2023-09-01T05:21:27.651974Z",
+     "shell.execute_reply": "2023-09-01T05:21:27.651262Z"
     }
    },
    "outputs": [
@@ -11283,7 +11283,7 @@
       "\r\n",
       "please submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_run, version 2023-rc.2-dev gitid: 4645704 (compiled Aug 25 2023, 05:20:12)\r\n",
+      "xtp_run, version 2023-rc.2-dev gitid: 4645704 (compiled Sep  1 2023, 05:18:03)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... neighborlist\r\n",
@@ -11325,10 +11325,10 @@
    "execution_count": 6,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2023-08-25T05:23:39.351266Z",
-     "iopub.status.busy": "2023-08-25T05:23:39.350720Z",
-     "iopub.status.idle": "2023-08-25T05:23:40.962867Z",
-     "shell.execute_reply": "2023-08-25T05:23:40.962107Z"
+     "iopub.execute_input": "2023-09-01T05:21:27.657233Z",
+     "iopub.status.busy": "2023-09-01T05:21:27.655700Z",
+     "iopub.status.idle": "2023-09-01T05:21:29.816656Z",
+     "shell.execute_reply": "2023-09-01T05:21:29.815962Z"
     }
    },
    "outputs": [
@@ -11342,7 +11342,7 @@
       "\r\n",
       "please submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_run, version 2023-rc.2-dev gitid: 4645704 (compiled Aug 25 2023, 05:20:12)\r\n",
+      "xtp_run, version 2023-rc.2-dev gitid: 4645704 (compiled Sep  1 2023, 05:18:03)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... einternal\r\n",
@@ -11377,10 +11377,10 @@
    "execution_count": 7,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2023-08-25T05:23:40.967544Z",
-     "iopub.status.busy": "2023-08-25T05:23:40.966938Z",
-     "iopub.status.idle": "2023-08-25T05:23:42.064006Z",
-     "shell.execute_reply": "2023-08-25T05:23:42.063185Z"
+     "iopub.execute_input": "2023-09-01T05:21:29.820875Z",
+     "iopub.status.busy": "2023-09-01T05:21:29.820363Z",
+     "iopub.status.idle": "2023-09-01T05:21:30.908609Z",
+     "shell.execute_reply": "2023-09-01T05:21:30.907911Z"
     }
    },
    "outputs": [
@@ -11394,7 +11394,7 @@
       "\r\n",
       "please submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_parallel, version 2023-rc.2-dev gitid: 4645704 (compiled Aug 25 2023, 05:20:12)\r\n",
+      "xtp_parallel, version 2023-rc.2-dev gitid: 4645704 (compiled Sep  1 2023, 05:18:03)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... qmmm\r\n",
@@ -11461,10 +11461,10 @@
    "execution_count": 8,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2023-08-25T05:23:42.068909Z",
-     "iopub.status.busy": "2023-08-25T05:23:42.068648Z",
-     "iopub.status.idle": "2023-08-25T05:23:42.656801Z",
-     "shell.execute_reply": "2023-08-25T05:23:42.655827Z"
+     "iopub.execute_input": "2023-09-01T05:21:30.912765Z",
+     "iopub.status.busy": "2023-09-01T05:21:30.912299Z",
+     "iopub.status.idle": "2023-09-01T05:21:31.494349Z",
+     "shell.execute_reply": "2023-09-01T05:21:31.493570Z"
     }
    },
    "outputs": [],
@@ -11488,10 +11488,10 @@
    "execution_count": 9,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2023-08-25T05:23:42.662280Z",
-     "iopub.status.busy": "2023-08-25T05:23:42.661892Z",
-     "iopub.status.idle": "2023-08-25T05:23:46.965866Z",
-     "shell.execute_reply": "2023-08-25T05:23:46.965072Z"
+     "iopub.execute_input": "2023-09-01T05:21:31.499121Z",
+     "iopub.status.busy": "2023-09-01T05:21:31.498625Z",
+     "iopub.status.idle": "2023-09-01T05:21:36.338574Z",
+     "shell.execute_reply": "2023-09-01T05:21:36.337263Z"
     }
    },
    "outputs": [
@@ -11505,7 +11505,7 @@
       "\r\n",
       "please submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_parallel, version 2023-rc.2-dev gitid: 4645704 (compiled Aug 25 2023, 05:20:12)\r\n",
+      "xtp_parallel, version 2023-rc.2-dev gitid: 4645704 (compiled Sep  1 2023, 05:18:03)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... qmmm\r\n",
@@ -11528,18 +11528,18 @@
       "T00 ERR ...  Regions created\r\n",
       "T00 ERR ... Id: 0 type: polarregion size: 17 charge[e]= -9.29812e-16\r\n",
       "T00 ERR ... Id: 1 type: staticregion size: 254 charge[e]= -1.4086e-14\r\n",
-      "T00 ERR ... 2023-8-25 5:23:44 Writing jobtopology to MMMM/frame_0/job_0_Methane_0:n/regions.pdb\r\n",
-      "T00 ERR ... 2023-8-25 5:23:44 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n",
-      "T00 ERR ... 2023-8-25 5:23:44 --Inter Region SCF Iteration 1 of 1\r\n",
-      "T00 ERR ... 2023-8-25 5:23:44 Evaluating polarregion 0\r\n",
-      "T00 ERR ... 2023-8-25 5:23:44 Evaluating interaction between polarregion 0 and staticregion 1\r\n",
-      "T00 ERR ... 2023-8-25 5:23:44 Starting Solving for classical polarization with 255 degrees of freedom.\r\n",
-      "T00 ERR ... 2023-8-25 5:23:44 CG: #iterations: 6, estimated error: 1.68317e-05\r\n",
+      "T00 ERR ... 2023-9-1 5:21:32 Writing jobtopology to MMMM/frame_0/job_0_Methane_0:n/regions.pdb\r\n",
+      "T00 ERR ... 2023-9-1 5:21:32 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n",
+      "T00 ERR ... 2023-9-1 5:21:32 --Inter Region SCF Iteration 1 of 1\r\n",
+      "T00 ERR ... 2023-9-1 5:21:32 Evaluating polarregion 0\r\n",
+      "T00 ERR ... 2023-9-1 5:21:32 Evaluating interaction between polarregion 0 and staticregion 1\r\n",
+      "T00 ERR ... 2023-9-1 5:21:32 Starting Solving for classical polarization with 255 degrees of freedom.\r\n",
+      "T00 ERR ... 2023-9-1 5:21:32 CG: #iterations: 6, estimated error: 1.68317e-05\r\n",
       "T00 ERR ...   Total static energy [hrt]= 8.121948104e-05\r\n",
       "T00 ERR ...   Total polar energy [hrt]= -0.0001235439304\r\n",
       "T00 ERR ...  Total energy [hrt]= -4.232444934e-05\r\n",
-      "T00 ERR ... 2023-8-25 5:23:44 Evaluating staticregion 1\r\n",
-      "T00 ERR ... 2023-8-25 5:23:44 Writing checkpoint to checkpoint_iter_1.hdf5\r\n",
+      "T00 ERR ... 2023-9-1 5:21:32 Evaluating staticregion 1\r\n",
+      "T00 ERR ... 2023-9-1 5:21:32 Writing checkpoint to checkpoint_iter_1.hdf5\r\n",
       "T00 ERR ... Reporting job results\r\n",
       "\r\n",
       "T00 ERR ... Requesting next job\r\n",
@@ -11547,18 +11547,18 @@
       "T00 ERR ...  Regions created\r\n",
       "T00 ERR ... Id: 0 type: polarregion size: 17 charge[e]= -1\r\n",
       "T00 ERR ... Id: 1 type: staticregion size: 254 charge[e]= -1.408595462e-14\r\n",
-      "T00 ERR ... 2023-8-25 5:23:44 Writing jobtopology to MMMM/frame_0/job_1_Methane_0:e/regions.pdb\r\n",
-      "T00 ERR ... 2023-8-25 5:23:44 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n",
-      "T00 ERR ... 2023-8-25 5:23:44 --Inter Region SCF Iteration 1 of 1\r\n",
-      "T00 ERR ... 2023-8-25 5:23:44 Evaluating polarregion 0\r\n",
-      "T00 ERR ... 2023-8-25 5:23:44 Evaluating interaction between polarregion 0 and staticregion 1\r\n",
-      "T00 ERR ... 2023-8-25 5:23:44 Starting Solving for classical polarization with 255 degrees of freedom.\r\n",
-      "T00 ERR ... 2023-8-25 5:23:44 CG: #iterations: 25, estimated error: 3.559102803e-05\r\n",
+      "T00 ERR ... 2023-9-1 5:21:33 Writing jobtopology to MMMM/frame_0/job_1_Methane_0:e/regions.pdb\r\n",
+      "T00 ERR ... 2023-9-1 5:21:33 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n",
+      "T00 ERR ... 2023-9-1 5:21:33 --Inter Region SCF Iteration 1 of 1\r\n",
+      "T00 ERR ... 2023-9-1 5:21:33 Evaluating polarregion 0\r\n",
+      "T00 ERR ... 2023-9-1 5:21:33 Evaluating interaction between polarregion 0 and staticregion 1\r\n",
+      "T00 ERR ... 2023-9-1 5:21:33 Starting Solving for classical polarization with 255 degrees of freedom.\r\n",
+      "T00 ERR ... 2023-9-1 5:21:33 CG: #iterations: 25, estimated error: 3.560962905e-05\r\n",
       "T00 ERR ...   Total static energy [hrt]= -0.0009055590147\r\n",
       "T00 ERR ...   Total polar energy [hrt]= -0.03058901388\r\n",
       "T00 ERR ...  Total energy [hrt]= -0.0314945729\r\n",
-      "T00 ERR ... 2023-8-25 5:23:44 Evaluating staticregion 1\r\n",
-      "T00 ERR ... 2023-8-25 5:23:44 Writing checkpoint to checkpoint_iter_1.hdf5\r\n",
+      "T00 ERR ... 2023-9-1 5:21:33 Evaluating staticregion 1\r\n",
+      "T00 ERR ... 2023-9-1 5:21:33 Writing checkpoint to checkpoint_iter_1.hdf5\r\n",
       "T00 ERR ... Reporting job results\r\n",
       "\r\n",
       "T00 ERR ... Requesting next job\r\n",
@@ -11566,18 +11566,18 @@
       "T00 ERR ...  Regions created\r\n",
       "T00 ERR ... Id: 0 type: polarregion size: 17 charge[e]= 1\r\n",
       "T00 ERR ... Id: 1 type: staticregion size: 254 charge[e]= -1.408595462e-14\r\n",
-      "T00 ERR ... 2023-8-25 5:23:44 Writing jobtopology to MMMM/frame_0/job_2_Methane_0:h/regions.pdb\r\n",
-      "T00 ERR ... 2023-8-25 5:23:44 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n",
-      "T00 ERR ... 2023-8-25 5:23:44 --Inter Region SCF Iteration 1 of 1\r\n",
-      "T00 ERR ... 2023-8-25 5:23:44 Evaluating polarregion 0\r\n",
-      "T00 ERR ... 2023-8-25 5:23:44 Evaluating interaction between polarregion 0 and staticregion 1\r\n",
-      "T00 ERR ... 2023-8-25 5:23:44 Starting Solving for classical polarization with 255 degrees of freedom.\r\n",
-      "T00 ERR ... 2023-8-25 5:23:44 CG: #iterations: 6, estimated error: 1.527283514e-05\r\n",
+      "T00 ERR ... 2023-9-1 5:21:33 Writing jobtopology to MMMM/frame_0/job_2_Methane_0:h/regions.pdb\r\n",
+      "T00 ERR ... 2023-9-1 5:21:33 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n",
+      "T00 ERR ... 2023-9-1 5:21:33 --Inter Region SCF Iteration 1 of 1\r\n",
+      "T00 ERR ... 2023-9-1 5:21:33 Evaluating polarregion 0\r\n",
+      "T00 ERR ... 2023-9-1 5:21:33 Evaluating interaction between polarregion 0 and staticregion 1\r\n",
+      "T00 ERR ... 2023-9-1 5:21:33 Starting Solving for classical polarization with 255 degrees of freedom.\r\n",
+      "T00 ERR ... 2023-9-1 5:21:33 CG: #iterations: 6, estimated error: 1.527283514e-05\r\n",
       "T00 ERR ...   Total static energy [hrt]= 0.001994038371\r\n",
       "T00 ERR ...   Total polar energy [hrt]= -0.02768723937\r\n",
       "T00 ERR ...  Total energy [hrt]= -0.025693201\r\n",
-      "T00 ERR ... 2023-8-25 5:23:44 Evaluating staticregion 1\r\n",
-      "T00 ERR ... 2023-8-25 5:23:44 Writing checkpoint to checkpoint_iter_1.hdf5\r\n",
+      "T00 ERR ... 2023-9-1 5:21:33 Evaluating staticregion 1\r\n",
+      "T00 ERR ... 2023-9-1 5:21:33 Writing checkpoint to checkpoint_iter_1.hdf5\r\n",
       "T00 ERR ... Reporting job results\r\n",
       "\r\n",
       "T00 ERR ... Requesting next job\r\n",
@@ -11585,18 +11585,18 @@
       "T00 ERR ...  Regions created\r\n",
       "T00 ERR ... Id: 0 type: polarregion size: 17 charge[e]= -7.632783294e-16\r\n",
       "T00 ERR ... Id: 1 type: staticregion size: 254 charge[e]= -1.408595462e-14\r\n",
-      "T00 ERR ... 2023-8-25 5:23:44 Writing jobtopology to MMMM/frame_0/job_3_Methane_0:s1/regions.pdb\r\n",
-      "T00 ERR ... 2023-8-25 5:23:44 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n",
-      "T00 ERR ... 2023-8-25 5:23:44 --Inter Region SCF Iteration 1 of 1\r\n",
-      "T00 ERR ... 2023-8-25 5:23:44 Evaluating polarregion 0\r\n",
-      "T00 ERR ... 2023-8-25 5:23:44 Evaluating interaction between polarregion 0 and staticregion 1\r\n",
-      "T00 ERR ... 2023-8-25 5:23:44 Starting Solving for classical polarization with 255 degrees of freedom.\r\n",
-      "T00 ERR ... 2023-8-25 5:23:44 CG: #iterations: 6, estimated error: 2.170495882e-05\r\n",
+      "T00 ERR ... 2023-9-1 5:21:33 Writing jobtopology to MMMM/frame_0/job_3_Methane_0:s1/regions.pdb\r\n",
+      "T00 ERR ... 2023-9-1 5:21:33 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n",
+      "T00 ERR ... 2023-9-1 5:21:33 --Inter Region SCF Iteration 1 of 1\r\n",
+      "T00 ERR ... 2023-9-1 5:21:33 Evaluating polarregion 0\r\n",
+      "T00 ERR ... 2023-9-1 5:21:33 Evaluating interaction between polarregion 0 and staticregion 1\r\n",
+      "T00 ERR ... 2023-9-1 5:21:33 Starting Solving for classical polarization with 255 degrees of freedom.\r\n",
+      "T00 ERR ... 2023-9-1 5:21:33 CG: #iterations: 6, estimated error: 2.170495882e-05\r\n",
       "T00 ERR ...   Total static energy [hrt]= 0.0002401293715\r\n",
       "T00 ERR ...   Total polar energy [hrt]= -0.0004782854373\r\n",
       "T00 ERR ...  Total energy [hrt]= -0.0002381560658\r\n",
-      "T00 ERR ... 2023-8-25 5:23:44 Evaluating staticregion 1\r\n",
-      "T00 ERR ... 2023-8-25 5:23:44 Writing checkpoint to checkpoint_iter_1.hdf5\r\n",
+      "T00 ERR ... 2023-9-1 5:21:33 Evaluating staticregion 1\r\n",
+      "T00 ERR ... 2023-9-1 5:21:33 Writing checkpoint to checkpoint_iter_1.hdf5\r\n",
       "T00 ERR ... Reporting job results\r\n",
       "\r\n",
       "T00 ERR ... Requesting next job\r\n",
@@ -11611,7 +11611,7 @@
       "\r\n",
       "please submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_parallel, version 2023-rc.2-dev gitid: 4645704 (compiled Aug 25 2023, 05:20:12)\r\n",
+      "xtp_parallel, version 2023-rc.2-dev gitid: 4645704 (compiled Sep  1 2023, 05:18:03)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... qmmm\r\n",
@@ -11654,10 +11654,10 @@
    "execution_count": 10,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2023-08-25T05:23:46.970664Z",
-     "iopub.status.busy": "2023-08-25T05:23:46.970103Z",
-     "iopub.status.idle": "2023-08-25T05:23:48.152029Z",
-     "shell.execute_reply": "2023-08-25T05:23:48.151237Z"
+     "iopub.execute_input": "2023-09-01T05:21:36.343209Z",
+     "iopub.status.busy": "2023-09-01T05:21:36.342697Z",
+     "iopub.status.idle": "2023-09-01T05:21:37.523534Z",
+     "shell.execute_reply": "2023-09-01T05:21:37.522634Z"
     }
    },
    "outputs": [
@@ -11671,7 +11671,7 @@
       "\r\n",
       "please submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_run, version 2023-rc.2-dev gitid: 4645704 (compiled Aug 25 2023, 05:20:12)\r\n",
+      "xtp_run, version 2023-rc.2-dev gitid: 4645704 (compiled Sep  1 2023, 05:18:03)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... eanalyze\r\n",
@@ -11709,10 +11709,10 @@
    "execution_count": 11,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2023-08-25T05:23:48.157024Z",
-     "iopub.status.busy": "2023-08-25T05:23:48.156546Z",
-     "iopub.status.idle": "2023-08-25T05:23:48.270148Z",
-     "shell.execute_reply": "2023-08-25T05:23:48.269347Z"
+     "iopub.execute_input": "2023-09-01T05:21:37.527438Z",
+     "iopub.status.busy": "2023-09-01T05:21:37.527034Z",
+     "iopub.status.idle": "2023-09-01T05:21:37.639707Z",
+     "shell.execute_reply": "2023-09-01T05:21:37.638998Z"
     }
    },
    "outputs": [
@@ -11746,10 +11746,10 @@
    "execution_count": 12,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2023-08-25T05:23:48.274641Z",
-     "iopub.status.busy": "2023-08-25T05:23:48.274101Z",
-     "iopub.status.idle": "2023-08-25T05:23:48.387456Z",
-     "shell.execute_reply": "2023-08-25T05:23:48.386636Z"
+     "iopub.execute_input": "2023-09-01T05:21:37.643471Z",
+     "iopub.status.busy": "2023-09-01T05:21:37.643154Z",
+     "iopub.status.idle": "2023-09-01T05:21:37.755782Z",
+     "shell.execute_reply": "2023-09-01T05:21:37.755073Z"
     }
    },
    "outputs": [
@@ -11802,10 +11802,10 @@
    "execution_count": 13,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2023-08-25T05:23:48.393007Z",
-     "iopub.status.busy": "2023-08-25T05:23:48.392374Z",
-     "iopub.status.idle": "2023-08-25T05:23:49.699763Z",
-     "shell.execute_reply": "2023-08-25T05:23:49.698737Z"
+     "iopub.execute_input": "2023-09-01T05:21:37.763323Z",
+     "iopub.status.busy": "2023-09-01T05:21:37.763070Z",
+     "iopub.status.idle": "2023-09-01T05:21:39.049721Z",
+     "shell.execute_reply": "2023-09-01T05:21:39.048723Z"
     }
    },
    "outputs": [
@@ -11819,7 +11819,7 @@
       "\r\n",
       "please submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_parallel, version 2023-rc.2-dev gitid: 4645704 (compiled Aug 25 2023, 05:20:12)\r\n",
+      "xtp_parallel, version 2023-rc.2-dev gitid: 4645704 (compiled Sep  1 2023, 05:18:03)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... eqm\r\n",
@@ -11857,10 +11857,10 @@
    "execution_count": 14,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2023-08-25T05:23:49.704126Z",
-     "iopub.status.busy": "2023-08-25T05:23:49.703564Z",
-     "iopub.status.idle": "2023-08-25T05:23:58.933707Z",
-     "shell.execute_reply": "2023-08-25T05:23:58.932923Z"
+     "iopub.execute_input": "2023-09-01T05:21:39.053671Z",
+     "iopub.status.busy": "2023-09-01T05:21:39.053217Z",
+     "iopub.status.idle": "2023-09-01T05:21:48.328759Z",
+     "shell.execute_reply": "2023-09-01T05:21:48.328069Z"
     }
    },
    "outputs": [
@@ -11874,7 +11874,7 @@
       "\r\n",
       "please submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_parallel, version 2023-rc.2-dev gitid: 4645704 (compiled Aug 25 2023, 05:20:12)\r\n",
+      "xtp_parallel, version 2023-rc.2-dev gitid: 4645704 (compiled Sep  1 2023, 05:18:03)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... eqm\r\n",
@@ -11894,7 +11894,7 @@
       "T00 ERR ... Requesting next job\r\n",
       "T00 ERR ... Assign jobs from stack\r\n",
       "T00 ERR ... Next job: ID = 0=> [ 0%] \r\n",
-      "T00 ERR ... 2023-8-25 5:23:50 Evaluating site 0\r\n",
+      "T00 ERR ... 2023-9-1 5:21:39 Evaluating site 0\r\n",
       "T00 ERR ... Running DFTadding at \r\n",
       " position\r\n",
       "adding at \r\n",
@@ -11903,25 +11903,25 @@
       "T00 ERR ... Running GWBSE\r\n",
       "T00 ERR ... Running ESPFIT\r\n",
       "T00 ERR ... ===== Running on 2 threads ===== \r\n",
-      "T00 ERR ... 2023-8-25 5:23:53 Calculated Densities at Numerical Grid, Number of electrons is 2.97136e-08\r\n",
-      "T00 ERR ... 2023-8-25 5:23:53 Calculating ESP at CHELPG grid points\r\n",
-      "T00 ERR ... 2023-8-25 5:23:54 Netcharge constrained to 0\r\n",
-      "T00 ERR ...  Sum of fitted charges: -6.93889e-17\r\n",
+      "T00 ERR ... 2023-9-1 5:21:42 Calculated Densities at Numerical Grid, Number of electrons is -2.97136e-08\r\n",
+      "T00 ERR ... 2023-9-1 5:21:42 Calculating ESP at CHELPG grid points\r\n",
+      "T00 ERR ... 2023-9-1 5:21:43 Netcharge constrained to 0\r\n",
+      "T00 ERR ...  Sum of fitted charges: 5.55112e-17\r\n",
       "T00 ERR ...  RMSE of fit:  0.00116442\r\n",
       "T00 ERR ...  RRMSE of fit: 0.0678743\r\n",
       "T00 ERR ... El Dipole from fitted charges [e*bohr]:\r\n",
-      "\t\t dx = -0.4968 dy = +0.5157 dz = -0.4030 |d|^2 = +0.6752\r\n",
+      "\t\t dx = +0.4968 dy = -0.5157 dz = +0.4030 |d|^2 = +0.6752\r\n",
       "T00 ERR ... El Dipole from exact qm density [e*bohr]:\r\n",
-      "\t\t dx = -0.5077 dy = +0.5280 dz = -0.4125 |d|^2 = +0.7067\r\n",
+      "\t\t dx = +0.5077 dy = -0.5280 dz = +0.4125 |d|^2 = +0.7067\r\n",
       "T00 ERR ... Written charges to MP_FILES/frame_0/n2s1/Methane_0_n2s1.mps\r\n",
-      "T00 ERR ... 2023-8-25 5:23:54 Finished evaluating site 0\r\n",
+      "T00 ERR ... 2023-9-1 5:21:43 Finished evaluating site 0\r\n",
       "T00 ERR ... Saving data to molecule_0.orb\r\n",
       "T00 ERR ... Reporting job results\r\n",
       "\r\n",
       "T00 ERR ... Requesting next job\r\n",
       "T00 ERR ... Assign jobs from stack\r\n",
       "T00 ERR ... Next job: ID = 1\r\n",
-      "T00 ERR ... 2023-8-25 5:23:54 Evaluating site 1\r\n",
+      "T00 ERR ... 2023-9-1 5:21:44 Evaluating site 1\r\n",
       "T00 ERR ... Running DFTadding at \r\n",
       " position\r\n",
       "adding at \r\n",
@@ -11930,10 +11930,10 @@
       "T00 ERR ... Running GWBSE\r\n",
       "T00 ERR ... Running ESPFIT\r\n",
       "T00 ERR ... ===== Running on 2 threads ===== \r\n",
-      "T00 ERR ... 2023-8-25 5:23:57 Calculated Densities at Numerical Grid, Number of electrons is 2.24147e-08\r\n",
-      "T00 ERR ... 2023-8-25 5:23:57 Calculating ESP at CHELPG grid points\r\n",
-      "T00 ERR ... 2023-8-25 5:23:58 Netcharge constrained to 0\r\n",
-      "T00 ERR ...  Sum of fitted charges: -1.11022e-16\r\n",
+      "T00 ERR ... 2023-9-1 5:21:47 Calculated Densities at Numerical Grid, Number of electrons is 2.24147e-08\r\n",
+      "T00 ERR ... 2023-9-1 5:21:47 Calculating ESP at CHELPG grid points\r\n",
+      "T00 ERR ... 2023-9-1 5:21:48 Netcharge constrained to 0\r\n",
+      "T00 ERR ...  Sum of fitted charges: -2.22045e-16\r\n",
       "T00 ERR ...  RMSE of fit:  0.00114403\r\n",
       "T00 ERR ...  RRMSE of fit: 0.0642009\r\n",
       "T00 ERR ... El Dipole from fitted charges [e*bohr]:\r\n",
@@ -11941,7 +11941,7 @@
       "T00 ERR ... El Dipole from exact qm density [e*bohr]:\r\n",
       "\t\t dx = -0.5741 dy = -0.1919 dz = -0.6258 |d|^2 = +0.7581\r\n",
       "T00 ERR ... Written charges to MP_FILES/frame_0/n2s1/Methane_1_n2s1.mps\r\n",
-      "T00 ERR ... 2023-8-25 5:23:58 Finished evaluating site 1\r\n",
+      "T00 ERR ... 2023-9-1 5:21:48 Finished evaluating site 1\r\n",
       "T00 ERR ... Saving data to molecule_1.orb\r\n",
       "T00 ERR ... Reporting job results\r\n",
       "\r\n",
@@ -11985,10 +11985,10 @@
    "execution_count": 15,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2023-08-25T05:23:58.938530Z",
-     "iopub.status.busy": "2023-08-25T05:23:58.938006Z",
-     "iopub.status.idle": "2023-08-25T05:23:59.051537Z",
-     "shell.execute_reply": "2023-08-25T05:23:59.050717Z"
+     "iopub.execute_input": "2023-09-01T05:21:48.333554Z",
+     "iopub.status.busy": "2023-09-01T05:21:48.333223Z",
+     "iopub.status.idle": "2023-09-01T05:21:48.445250Z",
+     "shell.execute_reply": "2023-09-01T05:21:48.444565Z"
     }
    },
    "outputs": [
@@ -12041,10 +12041,10 @@
    "execution_count": 16,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2023-08-25T05:23:59.055956Z",
-     "iopub.status.busy": "2023-08-25T05:23:59.055356Z",
-     "iopub.status.idle": "2023-08-25T05:24:00.203261Z",
-     "shell.execute_reply": "2023-08-25T05:24:00.202463Z"
+     "iopub.execute_input": "2023-09-01T05:21:48.449546Z",
+     "iopub.status.busy": "2023-09-01T05:21:48.449081Z",
+     "iopub.status.idle": "2023-09-01T05:21:49.605192Z",
+     "shell.execute_reply": "2023-09-01T05:21:49.604499Z"
     }
    },
    "outputs": [
@@ -12058,7 +12058,7 @@
       "\r\n",
       "please submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_parallel, version 2023-rc.2-dev gitid: 4645704 (compiled Aug 25 2023, 05:20:12)\r\n",
+      "xtp_parallel, version 2023-rc.2-dev gitid: 4645704 (compiled Sep  1 2023, 05:18:03)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... iqm\r\n",
@@ -12094,10 +12094,10 @@
    "execution_count": 17,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2023-08-25T05:24:00.207764Z",
-     "iopub.status.busy": "2023-08-25T05:24:00.207281Z",
-     "iopub.status.idle": "2023-08-25T05:24:00.465225Z",
-     "shell.execute_reply": "2023-08-25T05:24:00.464188Z"
+     "iopub.execute_input": "2023-09-01T05:21:49.610117Z",
+     "iopub.status.busy": "2023-09-01T05:21:49.609579Z",
+     "iopub.status.idle": "2023-09-01T05:21:49.860884Z",
+     "shell.execute_reply": "2023-09-01T05:21:49.859954Z"
     }
    },
    "outputs": [],
@@ -12118,10 +12118,10 @@
    "execution_count": 18,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2023-08-25T05:24:00.470325Z",
-     "iopub.status.busy": "2023-08-25T05:24:00.469695Z",
-     "iopub.status.idle": "2023-08-25T05:24:08.285677Z",
-     "shell.execute_reply": "2023-08-25T05:24:08.284895Z"
+     "iopub.execute_input": "2023-09-01T05:21:49.865355Z",
+     "iopub.status.busy": "2023-09-01T05:21:49.864887Z",
+     "iopub.status.idle": "2023-09-01T05:21:57.369544Z",
+     "shell.execute_reply": "2023-09-01T05:21:57.368872Z"
     }
    },
    "outputs": [
@@ -12135,7 +12135,7 @@
       "\r\n",
       "please submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_parallel, version 2023-rc.2-dev gitid: 4645704 (compiled Aug 25 2023, 05:20:12)\r\n",
+      "xtp_parallel, version 2023-rc.2-dev gitid: 4645704 (compiled Sep  1 2023, 05:18:03)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... iqm\r\n",
@@ -12155,7 +12155,7 @@
       "T00 ERR ... Requesting next job\r\n",
       "T00 ERR ... Assign jobs from stack\r\n",
       "T00 ERR ... Next job: ID = 0=> [ 0%] \r\n",
-      "T00 ERR ... 2023-8-25 5:24:2 Evaluating pair 0 [0:1] out of 21093\r\n",
+      "T00 ERR ... 2023-9-1 5:21:51 Evaluating pair 0 [0:1] out of 21093\r\n",
       "T00 ERR ... Running DFTadding at \r\n",
       " position\r\n",
       "adding at \r\n",
@@ -12168,7 +12168,7 @@
       "T00 ERR ... Done with electronic couplings\r\n",
       "T00 ERR ... Running GWBSE\r\n",
       "T00 ERR ... Running BSECoupling\r\n",
-      "T00 ERR ... 2023-8-25 5:24:6 Finished evaluating pair 0:1\r\n",
+      "T00 ERR ... 2023-9-1 5:21:55 Finished evaluating pair 0:1\r\n",
       "T00 ERR ... Orb file is not saved according to options \r\n",
       "T00 ERR ... Reporting job results\r\n",
       "\r\n",
@@ -12197,10 +12197,10 @@
    "execution_count": 19,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2023-08-25T05:24:08.290156Z",
-     "iopub.status.busy": "2023-08-25T05:24:08.289801Z",
-     "iopub.status.idle": "2023-08-25T05:24:10.176838Z",
-     "shell.execute_reply": "2023-08-25T05:24:10.176039Z"
+     "iopub.execute_input": "2023-09-01T05:21:57.374013Z",
+     "iopub.status.busy": "2023-09-01T05:21:57.373462Z",
+     "iopub.status.idle": "2023-09-01T05:21:59.788184Z",
+     "shell.execute_reply": "2023-09-01T05:21:59.787479Z"
     }
    },
    "outputs": [
@@ -12214,7 +12214,7 @@
       "\r\n",
       "please submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_parallel, version 2023-rc.2-dev gitid: 4645704 (compiled Aug 25 2023, 05:20:12)\r\n",
+      "xtp_parallel, version 2023-rc.2-dev gitid: 4645704 (compiled Sep  1 2023, 05:18:03)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... iqm\r\n",
@@ -12259,10 +12259,10 @@
    "execution_count": 20,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2023-08-25T05:24:10.181976Z",
-     "iopub.status.busy": "2023-08-25T05:24:10.181525Z",
-     "iopub.status.idle": "2023-08-25T05:24:11.338837Z",
-     "shell.execute_reply": "2023-08-25T05:24:11.338018Z"
+     "iopub.execute_input": "2023-09-01T05:21:59.792359Z",
+     "iopub.status.busy": "2023-09-01T05:21:59.791847Z",
+     "iopub.status.idle": "2023-09-01T05:22:00.941339Z",
+     "shell.execute_reply": "2023-09-01T05:22:00.940651Z"
     }
    },
    "outputs": [
@@ -12276,7 +12276,7 @@
       "\r\n",
       "please submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_parallel, version 2023-rc.2-dev gitid: 4645704 (compiled Aug 25 2023, 05:20:12)\r\n",
+      "xtp_parallel, version 2023-rc.2-dev gitid: 4645704 (compiled Sep  1 2023, 05:18:03)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... iexcitoncl\r\n",
@@ -12305,10 +12305,10 @@
    "execution_count": 21,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2023-08-25T05:24:11.342509Z",
-     "iopub.status.busy": "2023-08-25T05:24:11.342295Z",
-     "iopub.status.idle": "2023-08-25T05:24:11.455655Z",
-     "shell.execute_reply": "2023-08-25T05:24:11.454874Z"
+     "iopub.execute_input": "2023-09-01T05:22:00.945071Z",
+     "iopub.status.busy": "2023-09-01T05:22:00.944739Z",
+     "iopub.status.idle": "2023-09-01T05:22:01.058442Z",
+     "shell.execute_reply": "2023-09-01T05:22:01.057740Z"
     }
    },
    "outputs": [
@@ -12350,10 +12350,10 @@
    "execution_count": 22,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2023-08-25T05:24:11.460304Z",
-     "iopub.status.busy": "2023-08-25T05:24:11.459843Z",
-     "iopub.status.idle": "2023-08-25T05:24:14.449997Z",
-     "shell.execute_reply": "2023-08-25T05:24:14.449199Z"
+     "iopub.execute_input": "2023-09-01T05:22:01.063689Z",
+     "iopub.status.busy": "2023-09-01T05:22:01.062304Z",
+     "iopub.status.idle": "2023-09-01T05:22:04.032053Z",
+     "shell.execute_reply": "2023-09-01T05:22:04.031345Z"
     }
    },
    "outputs": [
@@ -12367,7 +12367,7 @@
       "\r\n",
       "please submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_parallel, version 2023-rc.2-dev gitid: 4645704 (compiled Aug 25 2023, 05:20:12)\r\n",
+      "xtp_parallel, version 2023-rc.2-dev gitid: 4645704 (compiled Sep  1 2023, 05:18:03)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... iexcitoncl\r\n",
@@ -12387,7 +12387,7 @@
       "T00 ERR ... Requesting next job\r\n",
       "T00 ERR ... Assign jobs from stack\r\n",
       "T00 ERR ... Next job: ID = 0=> [ 0%] \r\n",
-      "T00 ERR ... 2023-8-25 5:24:13 Evaluating pair 0 [0:2]\r\n",
+      "T00 ERR ... 2023-9-1 5:22:2 Evaluating pair 0 [0:2]\r\n",
       "T00 ERR ... Reporting job results\r\n",
       "\r\n",
       "T00 ERR ... Requesting next job\r\n",
@@ -12410,10 +12410,10 @@
    "execution_count": 23,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2023-08-25T05:24:14.454123Z",
-     "iopub.status.busy": "2023-08-25T05:24:14.453652Z",
-     "iopub.status.idle": "2023-08-25T05:24:16.319722Z",
-     "shell.execute_reply": "2023-08-25T05:24:16.318915Z"
+     "iopub.execute_input": "2023-09-01T05:22:04.036009Z",
+     "iopub.status.busy": "2023-09-01T05:22:04.035559Z",
+     "iopub.status.idle": "2023-09-01T05:22:06.483602Z",
+     "shell.execute_reply": "2023-09-01T05:22:06.482906Z"
     }
    },
    "outputs": [
@@ -12427,7 +12427,7 @@
       "\r\n",
       "please submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_parallel, version 2023-rc.2-dev gitid: 4645704 (compiled Aug 25 2023, 05:20:12)\r\n",
+      "xtp_parallel, version 2023-rc.2-dev gitid: 4645704 (compiled Sep  1 2023, 05:18:03)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... iexcitoncl\r\n",
@@ -12465,10 +12465,10 @@
    "execution_count": 24,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2023-08-25T05:24:16.323935Z",
-     "iopub.status.busy": "2023-08-25T05:24:16.323688Z",
-     "iopub.status.idle": "2023-08-25T05:24:17.330885Z",
-     "shell.execute_reply": "2023-08-25T05:24:17.329469Z"
+     "iopub.execute_input": "2023-09-01T05:22:06.488049Z",
+     "iopub.status.busy": "2023-09-01T05:22:06.487527Z",
+     "iopub.status.idle": "2023-09-01T05:22:07.510467Z",
+     "shell.execute_reply": "2023-09-01T05:22:07.509761Z"
     }
    },
    "outputs": [
@@ -12482,7 +12482,7 @@
       "\r\n",
       "please submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_run, version 2023-rc.2-dev gitid: 4645704 (compiled Aug 25 2023, 05:20:12)\r\n",
+      "xtp_run, version 2023-rc.2-dev gitid: 4645704 (compiled Sep  1 2023, 05:18:03)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... ianalyze\r\n",
@@ -12523,10 +12523,10 @@
    "execution_count": 25,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2023-08-25T05:24:17.335161Z",
-     "iopub.status.busy": "2023-08-25T05:24:17.334612Z",
-     "iopub.status.idle": "2023-08-25T05:24:17.448914Z",
-     "shell.execute_reply": "2023-08-25T05:24:17.447730Z"
+     "iopub.execute_input": "2023-09-01T05:22:07.514641Z",
+     "iopub.status.busy": "2023-09-01T05:22:07.514084Z",
+     "iopub.status.idle": "2023-09-01T05:22:07.627353Z",
+     "shell.execute_reply": "2023-09-01T05:22:07.626624Z"
     }
    },
    "outputs": [
@@ -12597,10 +12597,10 @@
    "execution_count": 26,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2023-08-25T05:24:17.453484Z",
-     "iopub.status.busy": "2023-08-25T05:24:17.452953Z",
-     "iopub.status.idle": "2023-08-25T05:24:18.555126Z",
-     "shell.execute_reply": "2023-08-25T05:24:18.554320Z"
+     "iopub.execute_input": "2023-09-01T05:22:07.630860Z",
+     "iopub.status.busy": "2023-09-01T05:22:07.630529Z",
+     "iopub.status.idle": "2023-09-01T05:22:08.734137Z",
+     "shell.execute_reply": "2023-09-01T05:22:08.733425Z"
     }
    },
    "outputs": [
@@ -12614,7 +12614,7 @@
       "\r\n",
       "please submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_parallel, version 2023-rc.2-dev gitid: 4645704 (compiled Aug 25 2023, 05:20:12)\r\n",
+      "xtp_parallel, version 2023-rc.2-dev gitid: 4645704 (compiled Sep  1 2023, 05:18:03)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... qmmm\r\n",
@@ -12650,10 +12650,10 @@
    "execution_count": 27,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2023-08-25T05:24:18.559529Z",
-     "iopub.status.busy": "2023-08-25T05:24:18.558989Z",
-     "iopub.status.idle": "2023-08-25T05:25:19.825678Z",
-     "shell.execute_reply": "2023-08-25T05:25:19.824900Z"
+     "iopub.execute_input": "2023-09-01T05:22:08.738705Z",
+     "iopub.status.busy": "2023-09-01T05:22:08.738245Z",
+     "iopub.status.idle": "2023-09-01T05:23:07.647190Z",
+     "shell.execute_reply": "2023-09-01T05:23:07.646505Z"
     }
    },
    "outputs": [
@@ -12667,7 +12667,7 @@
       "\r\n",
       "please submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_parallel, version 2023-rc.2-dev gitid: 4645704 (compiled Aug 25 2023, 05:20:12)\r\n",
+      "xtp_parallel, version 2023-rc.2-dev gitid: 4645704 (compiled Sep  1 2023, 05:18:03)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... qmmm\r\n",
@@ -12688,29 +12688,29 @@
       "T00 ERR ... Assign jobs from stack\r\n",
       "T00 ERR ... Next job: ID = 0=> [ 0%] \r\n",
       "T00 ERR ...  Regions created\r\n",
-      "T00 ERR ... Id: 0 type: qmregion size: 1 charge[e]= -2.79525e+14\r\n",
+      "T00 ERR ... Id: 0 type: qmregion size: 1 charge[e]= -2.79456e+14\r\n",
       "T00 ERR ... Id: 1 type: polarregion size: 92 charge[e]= -5.09315e-15\r\n",
       "T00 ERR ... Id: 2 type: staticregion size: 178 charge[e]= -9.86711e-15\r\n",
-      "T00 ERR ... 2023-8-25 5:24:20 Writing jobtopology to QMMM/frame_0/job_0_Methane_0:n/regions.pdb\r\n",
-      "T00 ERR ... 2023-8-25 5:24:20 --Inter Region SCF Iteration 1 of 50\r\n",
-      "T00 ERR ... 2023-8-25 5:24:20 Evaluating qmregion 0\r\n",
-      "T00 ERR ... 2023-8-25 5:24:20 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
-      "T00 ERR ... 2023-8-25 5:24:20 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
+      "T00 ERR ... 2023-9-1 5:22:10 Writing jobtopology to QMMM/frame_0/job_0_Methane_0:n/regions.pdb\r\n",
+      "T00 ERR ... 2023-9-1 5:22:10 --Inter Region SCF Iteration 1 of 50\r\n",
+      "T00 ERR ... 2023-9-1 5:22:10 Evaluating qmregion 0\r\n",
+      "T00 ERR ... 2023-9-1 5:22:10 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
+      "T00 ERR ... 2023-9-1 5:22:10 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
       "T00 ERR ... Running DFT calculation\r\n",
-      "T00 ERR ... 2023-8-25 5:24:20 Using 2 threads\r\n",
-      "T00 ERR ... 2023-8-25 5:24:20 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2023-9-1 5:22:10 Using 2 threads\r\n",
+      "T00 ERR ... 2023-9-1 5:22:10 Using native Eigen implementation, no BLAS overload \r\n",
       "T00 ERR ...  Molecule Coordinates [A] \r\n",
       "T00 ERR ...   C   +30.3000 +1.2704 +5.5205\r\n",
       "T00 ERR ...   H   +31.2392 +1.4802 +6.0301\r\n",
       "T00 ERR ...   H   +30.4910 +0.6554 +4.6433\r\n",
       "T00 ERR ...   H   +29.8500 +2.2100 +5.2100\r\n",
       "T00 ERR ...   H   +29.6200 +0.7500 +6.2000\r\n",
-      "T00 ERR ... 2023-8-25 5:24:20 Loaded DFT Basis Set 3-21G with 17 functions\r\n",
-      "T00 ERR ... 2023-8-25 5:24:20 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
-      "T00 ERR ... 2023-8-25 5:24:20 Total number of electrons: 10\r\n",
-      "T00 ERR ... 2023-8-25 5:24:20 Smallest value of AOOverlap matrix is 0.0336407\r\n",
-      "T00 ERR ... 2023-8-25 5:24:20 Removed 0 basisfunction from inverse overlap matrix\r\n",
-      "T00 ERR ... 2023-8-25 5:24:20 Convergence Options:\r\n",
+      "T00 ERR ... 2023-9-1 5:22:10 Loaded DFT Basis Set 3-21G with 17 functions\r\n",
+      "T00 ERR ... 2023-9-1 5:22:10 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
+      "T00 ERR ... 2023-9-1 5:22:10 Total number of electrons: 10\r\n",
+      "T00 ERR ... 2023-9-1 5:22:10 Smallest value of AOOverlap matrix is 0.0336407\r\n",
+      "T00 ERR ... 2023-9-1 5:22:10 Removed 0 basisfunction from inverse overlap matrix\r\n",
+      "T00 ERR ... 2023-9-1 5:22:10 Convergence Options:\r\n",
       "T00 ERR ... \t\t Delta E [Ha]: 1e-07\r\n",
       "T00 ERR ... \t\t DIIS max error: 1e-07\r\n",
       "T00 ERR ... \t\t DIIS histlength: 20\r\n",
@@ -12720,10 +12720,10 @@
       "T00 ERR ... \t\t Levelshift[Ha]: 0\r\n",
       "T00 ERR ... \t\t Levelshift end: 0.2\r\n",
       "T00 ERR ... \t\t Mixing Parameter alpha: 0.7\r\n",
-      "T00 ERR ... 2023-8-25 5:24:20 Setup invariant parts of Electron Repulsion integrals \r\n",
-      "T00 ERR ... 2023-8-25 5:24:20 Constructed independent particle hamiltonian \r\n",
-      "T00 ERR ... 2023-8-25 5:24:20 Nuclear Repulsion Energy is 13.4434088\r\n",
-      "T00 ERR ... 2023-8-25 5:24:20 1350 External sites\r\n",
+      "T00 ERR ... 2023-9-1 5:22:10 Setup invariant parts of Electron Repulsion integrals \r\n",
+      "T00 ERR ... 2023-9-1 5:22:10 Constructed independent particle hamiltonian \r\n",
+      "T00 ERR ... 2023-9-1 5:22:10 Nuclear Repulsion Energy is 13.4434088\r\n",
+      "T00 ERR ... 2023-9-1 5:22:10 1350 External sites\r\n",
       "T00 ERR ...  Name      Coordinates[a0]     charge[e]         dipole[e*a0]    \r\n",
       "T00 ERR ...   C   +63.8902 +7.9543 +11.0171   -0.3282   +0.0000 +0.0000 +0.0000\r\n",
       "T00 ERR ...   H   +62.3892 +6.5470 +10.9796   +0.0824   +0.0000 +0.0000 +0.0000\r\n",
@@ -12777,78 +12777,78 @@
       "T00 ERR ...   H   +63.3627 +17.1020 +18.3492   +0.0819   +0.0000 +0.0000 +0.0000\r\n",
       "T00 ERR ...               ... (1300 sites not displayed)\r\n",
       "\r\n",
-      "T00 ERR ... 2023-8-25 5:24:20 Filled DFT external multipole potential matrix\r\n",
-      "T00 ERR ... 2023-8-25 5:24:20 Nuclei-external site interaction energy 0.0204347161\r\n",
-      "T00 ERR ... 2023-8-25 5:24:20 Using hybrid functional with alpha=0.25\r\n",
-      "T00 ERR ... 2023-8-25 5:24:20 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
-      "T00 ERR ... 2023-8-25 5:24:20 Setup Initial Guess using: atom\r\n",
-      "T00 ERR ... 2023-8-25 5:24:20 Calculating atom density for Cadding at \r\n",
+      "T00 ERR ... 2023-9-1 5:22:10 Filled DFT external multipole potential matrix\r\n",
+      "T00 ERR ... 2023-9-1 5:22:10 Nuclei-external site interaction energy 0.0204347161\r\n",
+      "T00 ERR ... 2023-9-1 5:22:10 Using hybrid functional with alpha=0.25\r\n",
+      "T00 ERR ... 2023-9-1 5:22:10 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
+      "T00 ERR ... 2023-9-1 5:22:10 Setup Initial Guess using: atom\r\n",
+      "T00 ERR ... 2023-9-1 5:22:10 Calculating atom density for Cadding at \r\n",
       " position\r\n",
       "\r\n",
-      "T00 ERR ... 2023-8-25 5:24:21 Calculating atom density for Hadding at \r\n",
+      "T00 ERR ... 2023-9-1 5:22:11 Calculating atom density for Hadding at \r\n",
       " position\r\n",
       "\r\n",
-      "T00 ERR ... 2023-8-25 5:24:21 STARTING SCF cycle\r\n",
+      "T00 ERR ... 2023-9-1 5:22:11 STARTING SCF cycle\r\n",
       "T00 ERR ...  --------------------------------------------------------------------------\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:21 Iteration 1 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:21 Total Energy -40.1570486273\r\n",
-      "T00 ERR ... 2023-8-25 5:24:21 DIIs error 0.219689889334\r\n",
-      "T00 ERR ... 2023-8-25 5:24:21 Delta Etot 0\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:21 Iteration 2 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:21 Total Energy -40.1929958671\r\n",
-      "T00 ERR ... 2023-8-25 5:24:21 DIIs error 0.128777833988\r\n",
-      "T00 ERR ... 2023-8-25 5:24:21 Delta Etot -0.0359472398464\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:21 Iteration 3 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:22 Total Energy -40.209483865\r\n",
-      "T00 ERR ... 2023-8-25 5:24:22 DIIs error 0.0793411431108\r\n",
-      "T00 ERR ... 2023-8-25 5:24:22 Delta Etot -0.016487997892\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:22 Iteration 4 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:22 Total Energy -40.2401676261\r\n",
-      "T00 ERR ... 2023-8-25 5:24:22 DIIs error 0.0296047735871\r\n",
-      "T00 ERR ... 2023-8-25 5:24:22 Delta Etot -0.0306837610599\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:22 Iteration 5 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:22 Total Energy -40.24006075\r\n",
-      "T00 ERR ... 2023-8-25 5:24:22 DIIs error 0.0311802824608\r\n",
-      "T00 ERR ... 2023-8-25 5:24:22 Delta Etot 0.00010687603762\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:22 Iteration 6 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:22 Total Energy -40.2424135955\r\n",
-      "T00 ERR ... 2023-8-25 5:24:22 DIIs error 0.000315586011693\r\n",
-      "T00 ERR ... 2023-8-25 5:24:22 Delta Etot -0.00235284545861\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:22 Iteration 7 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:22 Total Energy -40.2424138448\r\n",
-      "T00 ERR ... 2023-8-25 5:24:22 DIIs error 2.08700287335e-05\r\n",
-      "T00 ERR ... 2023-8-25 5:24:22 Delta Etot -2.49285413645e-07\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:22 Iteration 8 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:22 Total Energy -40.242413845\r\n",
-      "T00 ERR ... 2023-8-25 5:24:22 DIIs error 1.08550543473e-05\r\n",
-      "T00 ERR ... 2023-8-25 5:24:22 Delta Etot -2.62254218342e-10\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:22 Iteration 9 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:22 Total Energy -40.2424138454\r\n",
-      "T00 ERR ... 2023-8-25 5:24:22 DIIs error 3.00317799905e-06\r\n",
-      "T00 ERR ... 2023-8-25 5:24:22 Delta Etot -4.09791311995e-10\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:22 Iteration 10 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:22 Total Energy -40.2424138455\r\n",
-      "T00 ERR ... 2023-8-25 5:24:22 DIIs error 8.25971377828e-07\r\n",
-      "T00 ERR ... 2023-8-25 5:24:22 Delta Etot -3.22657456309e-11\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:22 Iteration 11 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:23 Total Energy -40.2424138455\r\n",
-      "T00 ERR ... 2023-8-25 5:24:23 DIIs error 1.3169061908e-09\r\n",
-      "T00 ERR ... 2023-8-25 5:24:23 Delta Etot -2.59348098552e-12\r\n",
-      "T00 ERR ... 2023-8-25 5:24:23 Total Energy has converged to -2.59348099e-12[Ha] after 11 iterations. DIIS error is converged up to 1.31690619e-09\r\n",
-      "T00 ERR ... 2023-8-25 5:24:23 Final Single Point Energy -40.2424138455 Ha\r\n",
-      "T00 ERR ... 2023-8-25 5:24:23 Final Local Exc contribution -5.18435611699 Ha\r\n",
-      "T00 ERR ... 2023-8-25 5:24:23 Final Non Local Ex contribution -1.63928269767 Ha\r\n",
+      "T00 ERR ... 2023-9-1 5:22:11 Iteration 1 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:11 Total Energy -40.1570486273\r\n",
+      "T00 ERR ... 2023-9-1 5:22:11 DIIs error 0.219689889334\r\n",
+      "T00 ERR ... 2023-9-1 5:22:11 Delta Etot 0\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:11 Iteration 2 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:12 Total Energy -40.1929958671\r\n",
+      "T00 ERR ... 2023-9-1 5:22:12 DIIs error 0.128777833988\r\n",
+      "T00 ERR ... 2023-9-1 5:22:12 Delta Etot -0.0359472398464\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:12 Iteration 3 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:12 Total Energy -40.209483865\r\n",
+      "T00 ERR ... 2023-9-1 5:22:12 DIIs error 0.0793411431108\r\n",
+      "T00 ERR ... 2023-9-1 5:22:12 Delta Etot -0.016487997892\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:12 Iteration 4 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:12 Total Energy -40.2401676261\r\n",
+      "T00 ERR ... 2023-9-1 5:22:12 DIIs error 0.0296047735871\r\n",
+      "T00 ERR ... 2023-9-1 5:22:12 Delta Etot -0.03068376106\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:12 Iteration 5 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:12 Total Energy -40.24006075\r\n",
+      "T00 ERR ... 2023-9-1 5:22:12 DIIs error 0.0311802824608\r\n",
+      "T00 ERR ... 2023-9-1 5:22:12 Delta Etot 0.000106876037677\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:12 Iteration 6 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:12 Total Energy -40.2424135955\r\n",
+      "T00 ERR ... 2023-9-1 5:22:12 DIIs error 0.000315586011688\r\n",
+      "T00 ERR ... 2023-9-1 5:22:12 Delta Etot -0.00235284545866\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:12 Iteration 7 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:12 Total Energy -40.2424138448\r\n",
+      "T00 ERR ... 2023-9-1 5:22:12 DIIs error 2.08700287606e-05\r\n",
+      "T00 ERR ... 2023-9-1 5:22:12 Delta Etot -2.49285449172e-07\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:12 Iteration 8 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:12 Total Energy -40.242413845\r\n",
+      "T00 ERR ... 2023-9-1 5:22:12 DIIs error 1.08550543613e-05\r\n",
+      "T00 ERR ... 2023-9-1 5:22:12 Delta Etot -2.6223290206e-10\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:12 Iteration 9 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:12 Total Energy -40.2424138454\r\n",
+      "T00 ERR ... 2023-9-1 5:22:12 DIIs error 3.00317803109e-06\r\n",
+      "T00 ERR ... 2023-9-1 5:22:12 Delta Etot -4.09748679431e-10\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:12 Iteration 10 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:12 Total Energy -40.2424138455\r\n",
+      "T00 ERR ... 2023-9-1 5:22:12 DIIs error 8.25971394051e-07\r\n",
+      "T00 ERR ... 2023-9-1 5:22:12 Delta Etot -3.22657456309e-11\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:12 Iteration 11 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:13 Total Energy -40.2424138455\r\n",
+      "T00 ERR ... 2023-9-1 5:22:13 DIIs error 1.31693881184e-09\r\n",
+      "T00 ERR ... 2023-9-1 5:22:13 Delta Etot -2.60058641288e-12\r\n",
+      "T00 ERR ... 2023-9-1 5:22:13 Total Energy has converged to -2.60058641e-12[Ha] after 11 iterations. DIIS error is converged up to 1.31693881e-09\r\n",
+      "T00 ERR ... 2023-9-1 5:22:13 Final Single Point Energy -40.2424138455 Ha\r\n",
+      "T00 ERR ... 2023-9-1 5:22:13 Final Local Exc contribution -5.18435611699 Ha\r\n",
+      "T00 ERR ... 2023-9-1 5:22:13 Final Non Local Ex contribution -1.63928269767 Ha\r\n",
       "T00 ERR ...   Orbital energies: \r\n",
       "T00 ERR ...   index occupation energy(Hartree) \r\n",
       "T00 ERR ...      0      2   -10.1489317519\r\n",
@@ -12868,44 +12868,44 @@
       "T00 ERR ...     14      0   +1.0887857975\r\n",
       "T00 ERR ...     15      0   +1.0898327458\r\n",
       "T00 ERR ...     16      0   +1.7110608067\r\n",
-      "T00 ERR ... 2023-8-25 5:24:23 Electric Dipole is[e*bohr]:\r\n",
-      "\t\t dx=0.00699744426794\r\n",
+      "T00 ERR ... 2023-9-1 5:22:13 Electric Dipole is[e*bohr]:\r\n",
+      "\t\t dx=0.00699744426793\r\n",
       "\t\t dy=0.00987002179614\r\n",
-      "\t\t dz=-0.00920995433495\r\n",
+      "\t\t dz=-0.00920995433494\r\n",
       "T00 ERR ... Writing result to temp.orb\r\n",
-      "T00 ERR ... 2023-8-25 5:24:23 DFT calculation took 2.752967608 seconds.\r\n",
-      "T00 ERR ... 2023-8-25 5:24:23 Evaluating polarregion 1\r\n",
-      "T00 ERR ... 2023-8-25 5:24:23 Evaluating interaction between polarregion 1 and qmregion 0\r\n",
-      "T00 ERR ... 2023-8-25 5:24:23 Evaluating interaction between polarregion 1 and staticregion 2\r\n",
-      "T00 ERR ... 2023-8-25 5:24:23 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n",
-      "T00 ERR ... 2023-8-25 5:24:23 CG: #iterations: 6, estimated error: 2.00536304568e-05\r\n",
+      "T00 ERR ... 2023-9-1 5:22:13 DFT calculation took 2.642974938 seconds.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:13 Evaluating polarregion 1\r\n",
+      "T00 ERR ... 2023-9-1 5:22:13 Evaluating interaction between polarregion 1 and qmregion 0\r\n",
+      "T00 ERR ... 2023-9-1 5:22:13 Evaluating interaction between polarregion 1 and staticregion 2\r\n",
+      "T00 ERR ... 2023-9-1 5:22:13 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:13 CG: #iterations: 6, estimated error: 2.00536304568e-05\r\n",
       "T00 ERR ...   Total static energy [hrt]= 0.0009102654542\r\n",
       "T00 ERR ...   Total polar energy [hrt]= -0.0006100905345\r\n",
       "T00 ERR ...  Total energy [hrt]= 0.0003001749197\r\n",
-      "T00 ERR ... 2023-8-25 5:24:23 Evaluating staticregion 2\r\n",
-      "T00 ERR ... 2023-8-25 5:24:23 Writing checkpoint to checkpoint_iter_1.hdf5\r\n",
+      "T00 ERR ... 2023-9-1 5:22:13 Evaluating staticregion 2\r\n",
+      "T00 ERR ... 2023-9-1 5:22:13 Writing checkpoint to checkpoint_iter_1.hdf5\r\n",
       "T00 ERR ...  Region:qmregion 0 is not converged deltaE=-40.24241385 RMS Dmat=0.1635648179 MaxDmat=2.034289803\r\n",
-      "T00 ERR ... 2023-8-25 5:24:23 Region:polarregion 1 is not converged deltaE=0.0003001749197\r\n",
-      "T00 ERR ... 2023-8-25 5:24:23 --Total Energy all regions -40.24211367\r\n",
-      "T00 ERR ... 2023-8-25 5:24:23 --Inter Region SCF Iteration 2 of 50\r\n",
-      "T00 ERR ... 2023-8-25 5:24:23 Evaluating qmregion 0\r\n",
-      "T00 ERR ... 2023-8-25 5:24:23 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
-      "T00 ERR ... 2023-8-25 5:24:23 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
+      "T00 ERR ... 2023-9-1 5:22:13 Region:polarregion 1 is not converged deltaE=0.0003001749197\r\n",
+      "T00 ERR ... 2023-9-1 5:22:13 --Total Energy all regions -40.24211367\r\n",
+      "T00 ERR ... 2023-9-1 5:22:13 --Inter Region SCF Iteration 2 of 50\r\n",
+      "T00 ERR ... 2023-9-1 5:22:13 Evaluating qmregion 0\r\n",
+      "T00 ERR ... 2023-9-1 5:22:13 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
+      "T00 ERR ... 2023-9-1 5:22:13 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
       "T00 ERR ... Running DFT calculation\r\n",
-      "T00 ERR ... 2023-8-25 5:24:23 Using 2 threads\r\n",
-      "T00 ERR ... 2023-8-25 5:24:23 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2023-9-1 5:22:13 Using 2 threads\r\n",
+      "T00 ERR ... 2023-9-1 5:22:13 Using native Eigen implementation, no BLAS overload \r\n",
       "T00 ERR ...  Molecule Coordinates [A] \r\n",
       "T00 ERR ...   C   +30.3000 +1.2704 +5.5205\r\n",
       "T00 ERR ...   H   +31.2392 +1.4802 +6.0301\r\n",
       "T00 ERR ...   H   +30.4910 +0.6554 +4.6433\r\n",
       "T00 ERR ...   H   +29.8500 +2.2100 +5.2100\r\n",
       "T00 ERR ...   H   +29.6200 +0.7500 +6.2000\r\n",
-      "T00 ERR ... 2023-8-25 5:24:23 Loaded DFT Basis Set 3-21G with 17 functions\r\n",
-      "T00 ERR ... 2023-8-25 5:24:23 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
-      "T00 ERR ... 2023-8-25 5:24:23 Total number of electrons: 10\r\n",
-      "T00 ERR ... 2023-8-25 5:24:23 Smallest value of AOOverlap matrix is 0.03364074275\r\n",
-      "T00 ERR ... 2023-8-25 5:24:23 Removed 0 basisfunction from inverse overlap matrix\r\n",
-      "T00 ERR ... 2023-8-25 5:24:23 Convergence Options:\r\n",
+      "T00 ERR ... 2023-9-1 5:22:13 Loaded DFT Basis Set 3-21G with 17 functions\r\n",
+      "T00 ERR ... 2023-9-1 5:22:13 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
+      "T00 ERR ... 2023-9-1 5:22:13 Total number of electrons: 10\r\n",
+      "T00 ERR ... 2023-9-1 5:22:13 Smallest value of AOOverlap matrix is 0.03364074275\r\n",
+      "T00 ERR ... 2023-9-1 5:22:13 Removed 0 basisfunction from inverse overlap matrix\r\n",
+      "T00 ERR ... 2023-9-1 5:22:13 Convergence Options:\r\n",
       "T00 ERR ... \t\t Delta E [Ha]: 1e-07\r\n",
       "T00 ERR ... \t\t DIIS max error: 1e-07\r\n",
       "T00 ERR ... \t\t DIIS histlength: 20\r\n",
@@ -12915,10 +12915,10 @@
       "T00 ERR ... \t\t Levelshift[Ha]: 0\r\n",
       "T00 ERR ... \t\t Levelshift end: 0.2\r\n",
       "T00 ERR ... \t\t Mixing Parameter alpha: 0.7\r\n",
-      "T00 ERR ... 2023-8-25 5:24:23 Setup invariant parts of Electron Repulsion integrals \r\n",
-      "T00 ERR ... 2023-8-25 5:24:23 Constructed independent particle hamiltonian \r\n",
-      "T00 ERR ... 2023-8-25 5:24:23 Nuclear Repulsion Energy is 13.4434088\r\n",
-      "T00 ERR ... 2023-8-25 5:24:23 1350 External sites\r\n",
+      "T00 ERR ... 2023-9-1 5:22:13 Setup invariant parts of Electron Repulsion integrals \r\n",
+      "T00 ERR ... 2023-9-1 5:22:13 Constructed independent particle hamiltonian \r\n",
+      "T00 ERR ... 2023-9-1 5:22:13 Nuclear Repulsion Energy is 13.4434088\r\n",
+      "T00 ERR ... 2023-9-1 5:22:13 1350 External sites\r\n",
       "T00 ERR ...  Name      Coordinates[a0]     charge[e]         dipole[e*a0]    \r\n",
       "T00 ERR ...   C   +63.8902 +7.9543 +11.0171   -0.3282   +0.0023 -0.0026 -0.0071\r\n",
       "T00 ERR ...   H   +62.3892 +6.5470 +10.9796   +0.0824   +0.0017 -0.0006 -0.0018\r\n",
@@ -12972,78 +12972,78 @@
       "T00 ERR ...   H   +63.3627 +17.1020 +18.3492   +0.0819   -0.0014 -0.0007 +0.0011\r\n",
       "T00 ERR ...               ... (1300 sites not displayed)\r\n",
       "\r\n",
-      "T00 ERR ... 2023-8-25 5:24:23 Filled DFT external multipole potential matrix\r\n",
-      "T00 ERR ... 2023-8-25 5:24:23 Nuclei-external site interaction energy 0.0204347161\r\n",
-      "T00 ERR ... 2023-8-25 5:24:23 Using hybrid functional with alpha=0.25\r\n",
-      "T00 ERR ... 2023-8-25 5:24:23 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
-      "T00 ERR ... 2023-8-25 5:24:23 Setup Initial Guess using: atom\r\n",
-      "T00 ERR ... 2023-8-25 5:24:23 Calculating atom density for Cadding at \r\n",
+      "T00 ERR ... 2023-9-1 5:22:13 Filled DFT external multipole potential matrix\r\n",
+      "T00 ERR ... 2023-9-1 5:22:13 Nuclei-external site interaction energy 0.0204347161\r\n",
+      "T00 ERR ... 2023-9-1 5:22:13 Using hybrid functional with alpha=0.25\r\n",
+      "T00 ERR ... 2023-9-1 5:22:13 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
+      "T00 ERR ... 2023-9-1 5:22:13 Setup Initial Guess using: atom\r\n",
+      "T00 ERR ... 2023-9-1 5:22:13 Calculating atom density for Cadding at \r\n",
       " position\r\n",
       "\r\n",
-      "T00 ERR ... 2023-8-25 5:24:24 Calculating atom density for Hadding at \r\n",
+      "T00 ERR ... 2023-9-1 5:22:14 Calculating atom density for Hadding at \r\n",
       " position\r\n",
       "\r\n",
-      "T00 ERR ... 2023-8-25 5:24:25 STARTING SCF cycle\r\n",
+      "T00 ERR ... 2023-9-1 5:22:15 STARTING SCF cycle\r\n",
       "T00 ERR ...  --------------------------------------------------------------------------\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:25 Iteration 1 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:25 Total Energy -40.1612611508\r\n",
-      "T00 ERR ... 2023-8-25 5:24:25 DIIs error 0.219710694807\r\n",
-      "T00 ERR ... 2023-8-25 5:24:25 Delta Etot 0\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:25 Iteration 2 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:25 Total Energy -40.1972265256\r\n",
-      "T00 ERR ... 2023-8-25 5:24:25 DIIs error 0.128786956338\r\n",
-      "T00 ERR ... 2023-8-25 5:24:25 Delta Etot -0.0359653748476\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:25 Iteration 3 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:25 Total Energy -40.2137233083\r\n",
-      "T00 ERR ... 2023-8-25 5:24:25 DIIs error 0.0793434828998\r\n",
-      "T00 ERR ... 2023-8-25 5:24:25 Delta Etot -0.0164967826907\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:25 Iteration 4 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:25 Total Energy -40.2444216105\r\n",
-      "T00 ERR ... 2023-8-25 5:24:25 DIIs error 0.0296179574865\r\n",
-      "T00 ERR ... 2023-8-25 5:24:25 Delta Etot -0.0306983021702\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:25 Iteration 5 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:25 Total Energy -40.2443154623\r\n",
-      "T00 ERR ... 2023-8-25 5:24:25 DIIs error 0.0311898024755\r\n",
-      "T00 ERR ... 2023-8-25 5:24:25 Delta Etot 0.000106148163283\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:25 Iteration 6 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:25 Total Energy -40.2466692301\r\n",
-      "T00 ERR ... 2023-8-25 5:24:25 DIIs error 0.000313153880512\r\n",
-      "T00 ERR ... 2023-8-25 5:24:25 Delta Etot -0.00235376778968\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:25 Iteration 7 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:25 Total Energy -40.2466694754\r\n",
-      "T00 ERR ... 2023-8-25 5:24:25 DIIs error 2.08661333299e-05\r\n",
-      "T00 ERR ... 2023-8-25 5:24:25 Delta Etot -2.45326276627e-07\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:25 Iteration 8 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:26 Total Energy -40.2466694757\r\n",
-      "T00 ERR ... 2023-8-25 5:24:26 DIIs error 1.08473658636e-05\r\n",
-      "T00 ERR ... 2023-8-25 5:24:26 Delta Etot -2.62794230821e-10\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:26 Iteration 9 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:26 Total Energy -40.2466694761\r\n",
-      "T00 ERR ... 2023-8-25 5:24:26 DIIs error 3.00633339344e-06\r\n",
-      "T00 ERR ... 2023-8-25 5:24:26 Delta Etot -4.08839184729e-10\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:26 Iteration 10 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:26 Total Energy -40.2466694761\r\n",
-      "T00 ERR ... 2023-8-25 5:24:26 DIIs error 8.27826921892e-07\r\n",
-      "T00 ERR ... 2023-8-25 5:24:26 Delta Etot -3.25286464431e-11\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:26 Iteration 11 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:26 Total Energy -40.2466694761\r\n",
-      "T00 ERR ... 2023-8-25 5:24:26 DIIs error 1.32052740177e-09\r\n",
-      "T00 ERR ... 2023-8-25 5:24:26 Delta Etot -2.4797941478e-12\r\n",
-      "T00 ERR ... 2023-8-25 5:24:26 Total Energy has converged to -2.47979415e-12[Ha] after 11 iterations. DIIS error is converged up to 1.3205274e-09\r\n",
-      "T00 ERR ... 2023-8-25 5:24:26 Final Single Point Energy -40.2466694761 Ha\r\n",
-      "T00 ERR ... 2023-8-25 5:24:26 Final Local Exc contribution -5.18438664646 Ha\r\n",
-      "T00 ERR ... 2023-8-25 5:24:26 Final Non Local Ex contribution -1.63929070408 Ha\r\n",
+      "T00 ERR ... 2023-9-1 5:22:15 Iteration 1 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:15 Total Energy -40.1612611508\r\n",
+      "T00 ERR ... 2023-9-1 5:22:15 DIIs error 0.219710694807\r\n",
+      "T00 ERR ... 2023-9-1 5:22:15 Delta Etot 0\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:15 Iteration 2 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:15 Total Energy -40.1972265256\r\n",
+      "T00 ERR ... 2023-9-1 5:22:15 DIIs error 0.128786956338\r\n",
+      "T00 ERR ... 2023-9-1 5:22:15 Delta Etot -0.0359653748475\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:15 Iteration 3 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:15 Total Energy -40.2137233083\r\n",
+      "T00 ERR ... 2023-9-1 5:22:15 DIIs error 0.0793434828998\r\n",
+      "T00 ERR ... 2023-9-1 5:22:15 Delta Etot -0.0164967826908\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:15 Iteration 4 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:15 Total Energy -40.2444216105\r\n",
+      "T00 ERR ... 2023-9-1 5:22:15 DIIs error 0.0296179574865\r\n",
+      "T00 ERR ... 2023-9-1 5:22:15 Delta Etot -0.0306983021702\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:15 Iteration 5 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:15 Total Energy -40.2443154623\r\n",
+      "T00 ERR ... 2023-9-1 5:22:15 DIIs error 0.0311898024755\r\n",
+      "T00 ERR ... 2023-9-1 5:22:15 Delta Etot 0.000106148163312\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:15 Iteration 6 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:15 Total Energy -40.2466692301\r\n",
+      "T00 ERR ... 2023-9-1 5:22:15 DIIs error 0.000313153880588\r\n",
+      "T00 ERR ... 2023-9-1 5:22:15 Delta Etot -0.00235376778969\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:15 Iteration 7 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:15 Total Energy -40.2466694754\r\n",
+      "T00 ERR ... 2023-9-1 5:22:15 DIIs error 2.08661333419e-05\r\n",
+      "T00 ERR ... 2023-9-1 5:22:15 Delta Etot -2.453262411e-07\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:15 Iteration 8 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:16 Total Energy -40.2466694757\r\n",
+      "T00 ERR ... 2023-9-1 5:22:16 DIIs error 1.08473658693e-05\r\n",
+      "T00 ERR ... 2023-9-1 5:22:16 Delta Etot -2.62886601377e-10\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:16 Iteration 9 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:16 Total Energy -40.2466694761\r\n",
+      "T00 ERR ... 2023-9-1 5:22:16 DIIs error 3.0063334223e-06\r\n",
+      "T00 ERR ... 2023-9-1 5:22:16 Delta Etot -4.08789446738e-10\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:16 Iteration 10 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:16 Total Energy -40.2466694761\r\n",
+      "T00 ERR ... 2023-9-1 5:22:16 DIIs error 8.27826932449e-07\r\n",
+      "T00 ERR ... 2023-9-1 5:22:16 Delta Etot -3.25215410157e-11\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:16 Iteration 11 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:16 Total Energy -40.2466694761\r\n",
+      "T00 ERR ... 2023-9-1 5:22:16 DIIs error 1.32054329849e-09\r\n",
+      "T00 ERR ... 2023-9-1 5:22:16 Delta Etot -2.46558329309e-12\r\n",
+      "T00 ERR ... 2023-9-1 5:22:16 Total Energy has converged to -2.46558329e-12[Ha] after 11 iterations. DIIS error is converged up to 1.3205433e-09\r\n",
+      "T00 ERR ... 2023-9-1 5:22:16 Final Single Point Energy -40.2466694761 Ha\r\n",
+      "T00 ERR ... 2023-9-1 5:22:16 Final Local Exc contribution -5.18438664646 Ha\r\n",
+      "T00 ERR ... 2023-9-1 5:22:16 Final Non Local Ex contribution -1.63929070408 Ha\r\n",
       "T00 ERR ...   Orbital energies: \r\n",
       "T00 ERR ...   index occupation energy(Hartree) \r\n",
       "T00 ERR ...      0      2   -10.1492575683\r\n",
@@ -13063,44 +13063,44 @@
       "T00 ERR ...     14      0   +1.0885046099\r\n",
       "T00 ERR ...     15      0   +1.0894811770\r\n",
       "T00 ERR ...     16      0   +1.7107222299\r\n",
-      "T00 ERR ... 2023-8-25 5:24:26 Electric Dipole is[e*bohr]:\r\n",
+      "T00 ERR ... 2023-9-1 5:22:16 Electric Dipole is[e*bohr]:\r\n",
       "\t\t dx=0.00685376198585\r\n",
-      "\t\t dy=0.00923445963331\r\n",
+      "\t\t dy=0.0092344596333\r\n",
       "\t\t dz=-0.00815833189803\r\n",
       "T00 ERR ... Writing result to temp.orb\r\n",
-      "T00 ERR ... 2023-8-25 5:24:26 DFT calculation took 2.774206957 seconds.\r\n",
-      "T00 ERR ... 2023-8-25 5:24:26 Evaluating polarregion 1\r\n",
-      "T00 ERR ... 2023-8-25 5:24:26 Evaluating interaction between polarregion 1 and qmregion 0\r\n",
-      "T00 ERR ... 2023-8-25 5:24:27 Evaluating interaction between polarregion 1 and staticregion 2\r\n",
-      "T00 ERR ... 2023-8-25 5:24:27 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n",
-      "T00 ERR ... 2023-8-25 5:24:27 CG: #iterations: 2, estimated error: 3.2255045513e-05\r\n",
+      "T00 ERR ... 2023-9-1 5:22:16 DFT calculation took 2.623467132 seconds.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:16 Evaluating polarregion 1\r\n",
+      "T00 ERR ... 2023-9-1 5:22:16 Evaluating interaction between polarregion 1 and qmregion 0\r\n",
+      "T00 ERR ... 2023-9-1 5:22:16 Evaluating interaction between polarregion 1 and staticregion 2\r\n",
+      "T00 ERR ... 2023-9-1 5:22:16 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:16 CG: #iterations: 2, estimated error: 3.22550455129e-05\r\n",
       "T00 ERR ...   Total static energy [hrt]= 0.0009102654542\r\n",
       "T00 ERR ...   Total polar energy [hrt]= -0.0006099814217\r\n",
       "T00 ERR ...  Total energy [hrt]= 0.0003002840325\r\n",
-      "T00 ERR ... 2023-8-25 5:24:27 Evaluating staticregion 2\r\n",
-      "T00 ERR ... 2023-8-25 5:24:27 Writing checkpoint to checkpoint_iter_2.hdf5\r\n",
+      "T00 ERR ... 2023-9-1 5:22:16 Evaluating staticregion 2\r\n",
+      "T00 ERR ... 2023-9-1 5:22:16 Writing checkpoint to checkpoint_iter_2.hdf5\r\n",
       "T00 ERR ...  Region:qmregion 0 is not converged deltaE=-0.004255630639 RMS Dmat=9.662261105e-05 MaxDmat=0.0005641721303\r\n",
-      "T00 ERR ... 2023-8-25 5:24:27 Region:polarregion 1 is converged deltaE=1.091127552e-07\r\n",
-      "T00 ERR ... 2023-8-25 5:24:27 --Total Energy all regions -40.24636919\r\n",
-      "T00 ERR ... 2023-8-25 5:24:27 --Inter Region SCF Iteration 3 of 50\r\n",
-      "T00 ERR ... 2023-8-25 5:24:27 Evaluating qmregion 0\r\n",
-      "T00 ERR ... 2023-8-25 5:24:27 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
-      "T00 ERR ... 2023-8-25 5:24:27 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
+      "T00 ERR ... 2023-9-1 5:22:17 Region:polarregion 1 is converged deltaE=1.091127552e-07\r\n",
+      "T00 ERR ... 2023-9-1 5:22:17 --Total Energy all regions -40.24636919\r\n",
+      "T00 ERR ... 2023-9-1 5:22:17 --Inter Region SCF Iteration 3 of 50\r\n",
+      "T00 ERR ... 2023-9-1 5:22:17 Evaluating qmregion 0\r\n",
+      "T00 ERR ... 2023-9-1 5:22:17 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
+      "T00 ERR ... 2023-9-1 5:22:17 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
       "T00 ERR ... Running DFT calculation\r\n",
-      "T00 ERR ... 2023-8-25 5:24:27 Using 2 threads\r\n",
-      "T00 ERR ... 2023-8-25 5:24:27 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2023-9-1 5:22:17 Using 2 threads\r\n",
+      "T00 ERR ... 2023-9-1 5:22:17 Using native Eigen implementation, no BLAS overload \r\n",
       "T00 ERR ...  Molecule Coordinates [A] \r\n",
       "T00 ERR ...   C   +30.3000 +1.2704 +5.5205\r\n",
       "T00 ERR ...   H   +31.2392 +1.4802 +6.0301\r\n",
       "T00 ERR ...   H   +30.4910 +0.6554 +4.6433\r\n",
       "T00 ERR ...   H   +29.8500 +2.2100 +5.2100\r\n",
       "T00 ERR ...   H   +29.6200 +0.7500 +6.2000\r\n",
-      "T00 ERR ... 2023-8-25 5:24:27 Loaded DFT Basis Set 3-21G with 17 functions\r\n",
-      "T00 ERR ... 2023-8-25 5:24:27 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
-      "T00 ERR ... 2023-8-25 5:24:27 Total number of electrons: 10\r\n",
-      "T00 ERR ... 2023-8-25 5:24:27 Smallest value of AOOverlap matrix is 0.03364074275\r\n",
-      "T00 ERR ... 2023-8-25 5:24:27 Removed 0 basisfunction from inverse overlap matrix\r\n",
-      "T00 ERR ... 2023-8-25 5:24:27 Convergence Options:\r\n",
+      "T00 ERR ... 2023-9-1 5:22:17 Loaded DFT Basis Set 3-21G with 17 functions\r\n",
+      "T00 ERR ... 2023-9-1 5:22:17 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
+      "T00 ERR ... 2023-9-1 5:22:17 Total number of electrons: 10\r\n",
+      "T00 ERR ... 2023-9-1 5:22:17 Smallest value of AOOverlap matrix is 0.03364074275\r\n",
+      "T00 ERR ... 2023-9-1 5:22:17 Removed 0 basisfunction from inverse overlap matrix\r\n",
+      "T00 ERR ... 2023-9-1 5:22:17 Convergence Options:\r\n",
       "T00 ERR ... \t\t Delta E [Ha]: 1e-07\r\n",
       "T00 ERR ... \t\t DIIS max error: 1e-07\r\n",
       "T00 ERR ... \t\t DIIS histlength: 20\r\n",
@@ -13110,10 +13110,10 @@
       "T00 ERR ... \t\t Levelshift[Ha]: 0\r\n",
       "T00 ERR ... \t\t Levelshift end: 0.2\r\n",
       "T00 ERR ... \t\t Mixing Parameter alpha: 0.7\r\n",
-      "T00 ERR ... 2023-8-25 5:24:27 Setup invariant parts of Electron Repulsion integrals \r\n",
-      "T00 ERR ... 2023-8-25 5:24:27 Constructed independent particle hamiltonian \r\n",
-      "T00 ERR ... 2023-8-25 5:24:27 Nuclear Repulsion Energy is 13.4434088\r\n",
-      "T00 ERR ... 2023-8-25 5:24:27 1350 External sites\r\n",
+      "T00 ERR ... 2023-9-1 5:22:17 Setup invariant parts of Electron Repulsion integrals \r\n",
+      "T00 ERR ... 2023-9-1 5:22:17 Constructed independent particle hamiltonian \r\n",
+      "T00 ERR ... 2023-9-1 5:22:17 Nuclear Repulsion Energy is 13.4434088\r\n",
+      "T00 ERR ... 2023-9-1 5:22:17 1350 External sites\r\n",
       "T00 ERR ...  Name      Coordinates[a0]     charge[e]         dipole[e*a0]    \r\n",
       "T00 ERR ...   C   +63.8902 +7.9543 +11.0171   -0.3282   +0.0023 -0.0026 -0.0071\r\n",
       "T00 ERR ...   H   +62.3892 +6.5470 +10.9796   +0.0824   +0.0017 -0.0006 -0.0018\r\n",
@@ -13167,78 +13167,78 @@
       "T00 ERR ...   H   +63.3627 +17.1020 +18.3492   +0.0819   -0.0014 -0.0007 +0.0011\r\n",
       "T00 ERR ...               ... (1300 sites not displayed)\r\n",
       "\r\n",
-      "T00 ERR ... 2023-8-25 5:24:27 Filled DFT external multipole potential matrix\r\n",
-      "T00 ERR ... 2023-8-25 5:24:27 Nuclei-external site interaction energy 0.0204347161\r\n",
-      "T00 ERR ... 2023-8-25 5:24:27 Using hybrid functional with alpha=0.25\r\n",
-      "T00 ERR ... 2023-8-25 5:24:27 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
-      "T00 ERR ... 2023-8-25 5:24:27 Setup Initial Guess using: atom\r\n",
-      "T00 ERR ... 2023-8-25 5:24:27 Calculating atom density for Cadding at \r\n",
+      "T00 ERR ... 2023-9-1 5:22:17 Filled DFT external multipole potential matrix\r\n",
+      "T00 ERR ... 2023-9-1 5:22:17 Nuclei-external site interaction energy 0.0204347161\r\n",
+      "T00 ERR ... 2023-9-1 5:22:17 Using hybrid functional with alpha=0.25\r\n",
+      "T00 ERR ... 2023-9-1 5:22:17 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
+      "T00 ERR ... 2023-9-1 5:22:17 Setup Initial Guess using: atom\r\n",
+      "T00 ERR ... 2023-9-1 5:22:17 Calculating atom density for Cadding at \r\n",
       " position\r\n",
       "\r\n",
-      "T00 ERR ... 2023-8-25 5:24:28 Calculating atom density for Hadding at \r\n",
+      "T00 ERR ... 2023-9-1 5:22:18 Calculating atom density for Hadding at \r\n",
       " position\r\n",
       "\r\n",
-      "T00 ERR ... 2023-8-25 5:24:28 STARTING SCF cycle\r\n",
+      "T00 ERR ... 2023-9-1 5:22:18 STARTING SCF cycle\r\n",
       "T00 ERR ...  --------------------------------------------------------------------------\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:28 Iteration 1 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:28 Total Energy -40.1612759261\r\n",
-      "T00 ERR ... 2023-8-25 5:24:28 DIIs error 0.219710748579\r\n",
-      "T00 ERR ... 2023-8-25 5:24:28 Delta Etot 0\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:28 Iteration 2 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:28 Total Energy -40.197241349\r\n",
-      "T00 ERR ... 2023-8-25 5:24:28 DIIs error 0.128786978886\r\n",
-      "T00 ERR ... 2023-8-25 5:24:28 Delta Etot -0.0359654229422\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:28 Iteration 3 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:28 Total Energy -40.2137381549\r\n",
-      "T00 ERR ... 2023-8-25 5:24:28 DIIs error 0.079343488077\r\n",
-      "T00 ERR ... 2023-8-25 5:24:28 Delta Etot -0.0164968058627\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:28 Iteration 4 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:29 Total Energy -40.2444364958\r\n",
-      "T00 ERR ... 2023-8-25 5:24:29 DIIs error 0.0296179019705\r\n",
-      "T00 ERR ... 2023-8-25 5:24:29 Delta Etot -0.0306983409321\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:29 Iteration 5 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:29 Total Energy -40.2443303494\r\n",
-      "T00 ERR ... 2023-8-25 5:24:29 DIIs error 0.0311897389336\r\n",
-      "T00 ERR ... 2023-8-25 5:24:29 Delta Etot 0.000106146392746\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:29 Iteration 6 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:29 Total Energy -40.2466841197\r\n",
-      "T00 ERR ... 2023-8-25 5:24:29 DIIs error 0.000313148403385\r\n",
-      "T00 ERR ... 2023-8-25 5:24:29 Delta Etot -0.00235377025968\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:29 Iteration 7 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:29 Total Energy -40.246684365\r\n",
-      "T00 ERR ... 2023-8-25 5:24:29 DIIs error 2.08661170749e-05\r\n",
-      "T00 ERR ... 2023-8-25 5:24:29 Delta Etot -2.45316726932e-07\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:29 Iteration 8 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:29 Total Energy -40.2466843652\r\n",
-      "T00 ERR ... 2023-8-25 5:24:29 DIIs error 1.08473724993e-05\r\n",
-      "T00 ERR ... 2023-8-25 5:24:29 Delta Etot -2.62801336248e-10\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:29 Iteration 9 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:29 Total Energy -40.2466843657\r\n",
-      "T00 ERR ... 2023-8-25 5:24:29 DIIs error 3.00657691548e-06\r\n",
-      "T00 ERR ... 2023-8-25 5:24:29 Delta Etot -4.0881076302e-10\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:29 Iteration 10 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:29 Total Energy -40.2466843657\r\n",
-      "T00 ERR ... 2023-8-25 5:24:29 DIIs error 8.27926708107e-07\r\n",
-      "T00 ERR ... 2023-8-25 5:24:29 Delta Etot -3.24789084516e-11\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:29 Iteration 11 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:29 Total Energy -40.2466843657\r\n",
-      "T00 ERR ... 2023-8-25 5:24:29 DIIs error 1.32047856424e-09\r\n",
-      "T00 ERR ... 2023-8-25 5:24:29 Delta Etot -2.45847786573e-12\r\n",
-      "T00 ERR ... 2023-8-25 5:24:29 Total Energy has converged to -2.45847787e-12[Ha] after 11 iterations. DIIS error is converged up to 1.32047856e-09\r\n",
-      "T00 ERR ... 2023-8-25 5:24:29 Final Single Point Energy -40.2466843657 Ha\r\n",
-      "T00 ERR ... 2023-8-25 5:24:29 Final Local Exc contribution -5.18438673299 Ha\r\n",
-      "T00 ERR ... 2023-8-25 5:24:29 Final Non Local Ex contribution -1.6392907273 Ha\r\n",
+      "T00 ERR ... 2023-9-1 5:22:18 Iteration 1 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:18 Total Energy -40.1612759261\r\n",
+      "T00 ERR ... 2023-9-1 5:22:18 DIIs error 0.219710748579\r\n",
+      "T00 ERR ... 2023-9-1 5:22:18 Delta Etot 0\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:18 Iteration 2 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:18 Total Energy -40.197241349\r\n",
+      "T00 ERR ... 2023-9-1 5:22:18 DIIs error 0.128786978886\r\n",
+      "T00 ERR ... 2023-9-1 5:22:18 Delta Etot -0.0359654229423\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:18 Iteration 3 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:18 Total Energy -40.2137381549\r\n",
+      "T00 ERR ... 2023-9-1 5:22:18 DIIs error 0.079343488077\r\n",
+      "T00 ERR ... 2023-9-1 5:22:18 Delta Etot -0.0164968058627\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:18 Iteration 4 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:18 Total Energy -40.2444364958\r\n",
+      "T00 ERR ... 2023-9-1 5:22:18 DIIs error 0.0296179019705\r\n",
+      "T00 ERR ... 2023-9-1 5:22:18 Delta Etot -0.030698340932\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:18 Iteration 5 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:18 Total Energy -40.2443303494\r\n",
+      "T00 ERR ... 2023-9-1 5:22:18 DIIs error 0.0311897389336\r\n",
+      "T00 ERR ... 2023-9-1 5:22:18 Delta Etot 0.000106146392724\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:18 Iteration 6 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:19 Total Energy -40.2466841197\r\n",
+      "T00 ERR ... 2023-9-1 5:22:19 DIIs error 0.000313148403359\r\n",
+      "T00 ERR ... 2023-9-1 5:22:19 Delta Etot -0.00235377025965\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:19 Iteration 7 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:19 Total Energy -40.246684365\r\n",
+      "T00 ERR ... 2023-9-1 5:22:19 DIIs error 2.08661170835e-05\r\n",
+      "T00 ERR ... 2023-9-1 5:22:19 Delta Etot -2.45316734038e-07\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:19 Iteration 8 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:19 Total Energy -40.2466843652\r\n",
+      "T00 ERR ... 2023-9-1 5:22:19 DIIs error 1.08473725074e-05\r\n",
+      "T00 ERR ... 2023-9-1 5:22:19 Delta Etot -2.62751598257e-10\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:19 Iteration 9 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:19 Total Energy -40.2466843657\r\n",
+      "T00 ERR ... 2023-9-1 5:22:19 DIIs error 3.00657691784e-06\r\n",
+      "T00 ERR ... 2023-9-1 5:22:19 Delta Etot -4.08874711866e-10\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:19 Iteration 10 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:19 Total Energy -40.2466843657\r\n",
+      "T00 ERR ... 2023-9-1 5:22:19 DIIs error 8.27926712959e-07\r\n",
+      "T00 ERR ... 2023-9-1 5:22:19 Delta Etot -3.2486013879e-11\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:19 Iteration 11 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:19 Total Energy -40.2466843657\r\n",
+      "T00 ERR ... 2023-9-1 5:22:19 DIIs error 1.32048167469e-09\r\n",
+      "T00 ERR ... 2023-9-1 5:22:19 Delta Etot -2.4797941478e-12\r\n",
+      "T00 ERR ... 2023-9-1 5:22:19 Total Energy has converged to -2.47979415e-12[Ha] after 11 iterations. DIIS error is converged up to 1.32048167e-09\r\n",
+      "T00 ERR ... 2023-9-1 5:22:19 Final Single Point Energy -40.2466843657 Ha\r\n",
+      "T00 ERR ... 2023-9-1 5:22:19 Final Local Exc contribution -5.18438673299 Ha\r\n",
+      "T00 ERR ... 2023-9-1 5:22:19 Final Non Local Ex contribution -1.6392907273 Ha\r\n",
       "T00 ERR ...   Orbital energies: \r\n",
       "T00 ERR ...   index occupation energy(Hartree) \r\n",
       "T00 ERR ...      0      2   -10.1492587942\r\n",
@@ -13258,26 +13258,26 @@
       "T00 ERR ...     14      0   +1.0885031086\r\n",
       "T00 ERR ...     15      0   +1.0894779289\r\n",
       "T00 ERR ...     16      0   +1.7107209314\r\n",
-      "T00 ERR ... 2023-8-25 5:24:29 Electric Dipole is[e*bohr]:\r\n",
+      "T00 ERR ... 2023-9-1 5:22:19 Electric Dipole is[e*bohr]:\r\n",
       "\t\t dx=0.0068494342642\r\n",
       "\t\t dy=0.00921442548664\r\n",
-      "\t\t dz=-0.00812527464213\r\n",
+      "\t\t dz=-0.00812527464214\r\n",
       "T00 ERR ... Writing result to temp.orb\r\n",
-      "T00 ERR ... 2023-8-25 5:24:29 DFT calculation took 2.751366973 seconds.\r\n",
-      "T00 ERR ... 2023-8-25 5:24:29 Evaluating polarregion 1\r\n",
-      "T00 ERR ... 2023-8-25 5:24:29 Evaluating interaction between polarregion 1 and qmregion 0\r\n",
-      "T00 ERR ... 2023-8-25 5:24:30 Evaluating interaction between polarregion 1 and staticregion 2\r\n",
-      "T00 ERR ... 2023-8-25 5:24:30 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n",
-      "T00 ERR ... 2023-8-25 5:24:30 CG: #iterations: 0, estimated error: 1.83589513169e-05\r\n",
+      "T00 ERR ... 2023-9-1 5:22:19 DFT calculation took 2.635655461 seconds.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:19 Evaluating polarregion 1\r\n",
+      "T00 ERR ... 2023-9-1 5:22:19 Evaluating interaction between polarregion 1 and qmregion 0\r\n",
+      "T00 ERR ... 2023-9-1 5:22:20 Evaluating interaction between polarregion 1 and staticregion 2\r\n",
+      "T00 ERR ... 2023-9-1 5:22:20 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:20 CG: #iterations: 0, estimated error: 1.83589513082e-05\r\n",
       "T00 ERR ...   Total static energy [hrt]= 0.0009102654542\r\n",
       "T00 ERR ...   Total polar energy [hrt]= -0.0006099814189\r\n",
       "T00 ERR ...  Total energy [hrt]= 0.0003002840353\r\n",
-      "T00 ERR ... 2023-8-25 5:24:30 Evaluating staticregion 2\r\n",
-      "T00 ERR ... 2023-8-25 5:24:30 Writing checkpoint to checkpoint_iter_3.hdf5\r\n",
-      "T00 ERR ...  Region:qmregion 0 is converged deltaE=-1.488956951e-05 RMS Dmat=2.039532388e-06 MaxDmat=1.056655177e-05\r\n",
-      "T00 ERR ... 2023-8-25 5:24:30 Region:polarregion 1 is converged deltaE=2.832879015e-12\r\n",
-      "T00 ERR ... 2023-8-25 5:24:30 --Total Energy all regions -40.24638408\r\n",
-      "T00 ERR ... 2023-8-25 5:24:30 Job converged after 3 iterations.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:20 Evaluating staticregion 2\r\n",
+      "T00 ERR ... 2023-9-1 5:22:20 Writing checkpoint to checkpoint_iter_3.hdf5\r\n",
+      "T00 ERR ...  Region:qmregion 0 is converged deltaE=-1.488956955e-05 RMS Dmat=2.039532386e-06 MaxDmat=1.056655174e-05\r\n",
+      "T00 ERR ... 2023-9-1 5:22:20 Region:polarregion 1 is converged deltaE=2.832868082e-12\r\n",
+      "T00 ERR ... 2023-9-1 5:22:20 --Total Energy all regions -40.24638408\r\n",
+      "T00 ERR ... 2023-9-1 5:22:20 Job converged after 3 iterations.\r\n",
       "T00 ERR ... Reporting job results\r\n",
       "\r\n",
       "T00 ERR ... Requesting next job\r\n",
@@ -13288,26 +13288,26 @@
       "T00 ERR ... Id: 0 type: qmregion size: 1 charge[e]= 0\r\n",
       "T00 ERR ... Id: 1 type: polarregion size: 92 charge[e]= -5.093148125e-15\r\n",
       "T00 ERR ... Id: 2 type: staticregion size: 178 charge[e]= -9.867107131e-15\r\n",
-      "T00 ERR ... 2023-8-25 5:24:30 Writing jobtopology to QMMM/frame_0/job_1_Methane_0:s1/regions.pdb\r\n",
-      "T00 ERR ... 2023-8-25 5:24:30 --Inter Region SCF Iteration 1 of 50\r\n",
-      "T00 ERR ... 2023-8-25 5:24:30 Evaluating qmregion 0\r\n",
-      "T00 ERR ... 2023-8-25 5:24:30 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
-      "T00 ERR ... 2023-8-25 5:24:30 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
+      "T00 ERR ... 2023-9-1 5:22:20 Writing jobtopology to QMMM/frame_0/job_1_Methane_0:s1/regions.pdb\r\n",
+      "T00 ERR ... 2023-9-1 5:22:20 --Inter Region SCF Iteration 1 of 50\r\n",
+      "T00 ERR ... 2023-9-1 5:22:20 Evaluating qmregion 0\r\n",
+      "T00 ERR ... 2023-9-1 5:22:20 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
+      "T00 ERR ... 2023-9-1 5:22:20 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
       "T00 ERR ... Running DFT calculation\r\n",
-      "T00 ERR ... 2023-8-25 5:24:30 Using 2 threads\r\n",
-      "T00 ERR ... 2023-8-25 5:24:30 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2023-9-1 5:22:20 Using 2 threads\r\n",
+      "T00 ERR ... 2023-9-1 5:22:20 Using native Eigen implementation, no BLAS overload \r\n",
       "T00 ERR ...  Molecule Coordinates [A] \r\n",
       "T00 ERR ...   C   +30.3000 +1.2704 +5.5205\r\n",
       "T00 ERR ...   H   +31.2392 +1.4802 +6.0301\r\n",
       "T00 ERR ...   H   +30.4910 +0.6554 +4.6433\r\n",
       "T00 ERR ...   H   +29.8500 +2.2100 +5.2100\r\n",
       "T00 ERR ...   H   +29.6200 +0.7500 +6.2000\r\n",
-      "T00 ERR ... 2023-8-25 5:24:30 Loaded DFT Basis Set 3-21G with 17 functions\r\n",
-      "T00 ERR ... 2023-8-25 5:24:30 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
-      "T00 ERR ... 2023-8-25 5:24:30 Total number of electrons: 10\r\n",
-      "T00 ERR ... 2023-8-25 5:24:30 Smallest value of AOOverlap matrix is 0.03364074275\r\n",
-      "T00 ERR ... 2023-8-25 5:24:30 Removed 0 basisfunction from inverse overlap matrix\r\n",
-      "T00 ERR ... 2023-8-25 5:24:30 Convergence Options:\r\n",
+      "T00 ERR ... 2023-9-1 5:22:20 Loaded DFT Basis Set 3-21G with 17 functions\r\n",
+      "T00 ERR ... 2023-9-1 5:22:20 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
+      "T00 ERR ... 2023-9-1 5:22:20 Total number of electrons: 10\r\n",
+      "T00 ERR ... 2023-9-1 5:22:20 Smallest value of AOOverlap matrix is 0.03364074275\r\n",
+      "T00 ERR ... 2023-9-1 5:22:20 Removed 0 basisfunction from inverse overlap matrix\r\n",
+      "T00 ERR ... 2023-9-1 5:22:20 Convergence Options:\r\n",
       "T00 ERR ... \t\t Delta E [Ha]: 1e-07\r\n",
       "T00 ERR ... \t\t DIIS max error: 1e-07\r\n",
       "T00 ERR ... \t\t DIIS histlength: 20\r\n",
@@ -13317,10 +13317,10 @@
       "T00 ERR ... \t\t Levelshift[Ha]: 0\r\n",
       "T00 ERR ... \t\t Levelshift end: 0.2\r\n",
       "T00 ERR ... \t\t Mixing Parameter alpha: 0.7\r\n",
-      "T00 ERR ... 2023-8-25 5:24:30 Setup invariant parts of Electron Repulsion integrals \r\n",
-      "T00 ERR ... 2023-8-25 5:24:30 Constructed independent particle hamiltonian \r\n",
-      "T00 ERR ... 2023-8-25 5:24:30 Nuclear Repulsion Energy is 13.4434088\r\n",
-      "T00 ERR ... 2023-8-25 5:24:30 1350 External sites\r\n",
+      "T00 ERR ... 2023-9-1 5:22:20 Setup invariant parts of Electron Repulsion integrals \r\n",
+      "T00 ERR ... 2023-9-1 5:22:20 Constructed independent particle hamiltonian \r\n",
+      "T00 ERR ... 2023-9-1 5:22:20 Nuclear Repulsion Energy is 13.4434088\r\n",
+      "T00 ERR ... 2023-9-1 5:22:20 1350 External sites\r\n",
       "T00 ERR ...  Name      Coordinates[a0]     charge[e]         dipole[e*a0]    \r\n",
       "T00 ERR ...   C   +63.8902 +7.9543 +11.0171   -0.3282   +0.0000 +0.0000 +0.0000\r\n",
       "T00 ERR ...   H   +62.3892 +6.5470 +10.9796   +0.0824   +0.0000 +0.0000 +0.0000\r\n",
@@ -13374,78 +13374,78 @@
       "T00 ERR ...   H   +63.3627 +17.1020 +18.3492   +0.0819   +0.0000 +0.0000 +0.0000\r\n",
       "T00 ERR ...               ... (1300 sites not displayed)\r\n",
       "\r\n",
-      "T00 ERR ... 2023-8-25 5:24:30 Filled DFT external multipole potential matrix\r\n",
-      "T00 ERR ... 2023-8-25 5:24:30 Nuclei-external site interaction energy 0.0204347161\r\n",
-      "T00 ERR ... 2023-8-25 5:24:30 Using hybrid functional with alpha=0.25\r\n",
-      "T00 ERR ... 2023-8-25 5:24:30 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
-      "T00 ERR ... 2023-8-25 5:24:30 Setup Initial Guess using: atom\r\n",
-      "T00 ERR ... 2023-8-25 5:24:30 Calculating atom density for Cadding at \r\n",
+      "T00 ERR ... 2023-9-1 5:22:20 Filled DFT external multipole potential matrix\r\n",
+      "T00 ERR ... 2023-9-1 5:22:20 Nuclei-external site interaction energy 0.0204347161\r\n",
+      "T00 ERR ... 2023-9-1 5:22:20 Using hybrid functional with alpha=0.25\r\n",
+      "T00 ERR ... 2023-9-1 5:22:20 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
+      "T00 ERR ... 2023-9-1 5:22:20 Setup Initial Guess using: atom\r\n",
+      "T00 ERR ... 2023-9-1 5:22:20 Calculating atom density for Cadding at \r\n",
       " position\r\n",
       "\r\n",
-      "T00 ERR ... 2023-8-25 5:24:31 Calculating atom density for Hadding at \r\n",
+      "T00 ERR ... 2023-9-1 5:22:21 Calculating atom density for Hadding at \r\n",
       " position\r\n",
       "\r\n",
-      "T00 ERR ... 2023-8-25 5:24:32 STARTING SCF cycle\r\n",
+      "T00 ERR ... 2023-9-1 5:22:21 STARTING SCF cycle\r\n",
       "T00 ERR ...  --------------------------------------------------------------------------\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:32 Iteration 1 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:32 Total Energy -40.1570486273\r\n",
-      "T00 ERR ... 2023-8-25 5:24:32 DIIs error 0.219689889334\r\n",
-      "T00 ERR ... 2023-8-25 5:24:32 Delta Etot 0\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:32 Iteration 2 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:32 Total Energy -40.1929958671\r\n",
-      "T00 ERR ... 2023-8-25 5:24:32 DIIs error 0.128777833988\r\n",
-      "T00 ERR ... 2023-8-25 5:24:32 Delta Etot -0.0359472398464\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:32 Iteration 3 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:32 Total Energy -40.209483865\r\n",
-      "T00 ERR ... 2023-8-25 5:24:32 DIIs error 0.0793411431108\r\n",
-      "T00 ERR ... 2023-8-25 5:24:32 Delta Etot -0.016487997892\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:32 Iteration 4 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:32 Total Energy -40.2401676261\r\n",
-      "T00 ERR ... 2023-8-25 5:24:32 DIIs error 0.0296047735871\r\n",
-      "T00 ERR ... 2023-8-25 5:24:32 Delta Etot -0.0306837610599\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:32 Iteration 5 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:32 Total Energy -40.24006075\r\n",
-      "T00 ERR ... 2023-8-25 5:24:32 DIIs error 0.0311802824608\r\n",
-      "T00 ERR ... 2023-8-25 5:24:32 Delta Etot 0.00010687603767\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:32 Iteration 6 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:32 Total Energy -40.2424135955\r\n",
-      "T00 ERR ... 2023-8-25 5:24:32 DIIs error 0.000315586011646\r\n",
-      "T00 ERR ... 2023-8-25 5:24:32 Delta Etot -0.0023528454587\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:32 Iteration 7 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:32 Total Energy -40.2424138448\r\n",
-      "T00 ERR ... 2023-8-25 5:24:32 DIIs error 2.0870028727e-05\r\n",
-      "T00 ERR ... 2023-8-25 5:24:32 Delta Etot -2.49285413645e-07\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:32 Iteration 8 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:33 Total Energy -40.242413845\r\n",
-      "T00 ERR ... 2023-8-25 5:24:33 DIIs error 1.08550543416e-05\r\n",
-      "T00 ERR ... 2023-8-25 5:24:33 Delta Etot -2.62275534624e-10\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:33 Iteration 9 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:33 Total Energy -40.2424138454\r\n",
-      "T00 ERR ... 2023-8-25 5:24:33 DIIs error 3.00317797273e-06\r\n",
-      "T00 ERR ... 2023-8-25 5:24:33 Delta Etot -4.09755784858e-10\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:33 Iteration 10 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:33 Total Energy -40.2424138455\r\n",
-      "T00 ERR ... 2023-8-25 5:24:33 DIIs error 8.25971381844e-07\r\n",
-      "T00 ERR ... 2023-8-25 5:24:33 Delta Etot -3.22231130667e-11\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:33 Iteration 11 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:33 Total Energy -40.2424138455\r\n",
-      "T00 ERR ... 2023-8-25 5:24:33 DIIs error 1.31690802602e-09\r\n",
-      "T00 ERR ... 2023-8-25 5:24:33 Delta Etot -2.60058641288e-12\r\n",
-      "T00 ERR ... 2023-8-25 5:24:33 Total Energy has converged to -2.60058641e-12[Ha] after 11 iterations. DIIS error is converged up to 1.31690803e-09\r\n",
-      "T00 ERR ... 2023-8-25 5:24:33 Final Single Point Energy -40.2424138455 Ha\r\n",
-      "T00 ERR ... 2023-8-25 5:24:33 Final Local Exc contribution -5.18435611699 Ha\r\n",
-      "T00 ERR ... 2023-8-25 5:24:33 Final Non Local Ex contribution -1.63928269767 Ha\r\n",
+      "T00 ERR ... 2023-9-1 5:22:21 Iteration 1 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:21 Total Energy -40.1570486273\r\n",
+      "T00 ERR ... 2023-9-1 5:22:21 DIIs error 0.219689889334\r\n",
+      "T00 ERR ... 2023-9-1 5:22:21 Delta Etot 0\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:21 Iteration 2 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:21 Total Energy -40.1929958671\r\n",
+      "T00 ERR ... 2023-9-1 5:22:21 DIIs error 0.128777833988\r\n",
+      "T00 ERR ... 2023-9-1 5:22:21 Delta Etot -0.0359472398464\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:21 Iteration 3 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:22 Total Energy -40.209483865\r\n",
+      "T00 ERR ... 2023-9-1 5:22:22 DIIs error 0.0793411431108\r\n",
+      "T00 ERR ... 2023-9-1 5:22:22 Delta Etot -0.016487997892\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:22 Iteration 4 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:22 Total Energy -40.2401676261\r\n",
+      "T00 ERR ... 2023-9-1 5:22:22 DIIs error 0.0296047735871\r\n",
+      "T00 ERR ... 2023-9-1 5:22:22 Delta Etot -0.0306837610599\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:22 Iteration 5 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:22 Total Energy -40.24006075\r\n",
+      "T00 ERR ... 2023-9-1 5:22:22 DIIs error 0.0311802824608\r\n",
+      "T00 ERR ... 2023-9-1 5:22:22 Delta Etot 0.000106876037691\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:22 Iteration 6 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:22 Total Energy -40.2424135955\r\n",
+      "T00 ERR ... 2023-9-1 5:22:22 DIIs error 0.000315586011693\r\n",
+      "T00 ERR ... 2023-9-1 5:22:22 Delta Etot -0.0023528454587\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:22 Iteration 7 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:22 Total Energy -40.2424138448\r\n",
+      "T00 ERR ... 2023-9-1 5:22:22 DIIs error 2.08700287253e-05\r\n",
+      "T00 ERR ... 2023-9-1 5:22:22 Delta Etot -2.49285456277e-07\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:22 Iteration 8 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:22 Total Energy -40.242413845\r\n",
+      "T00 ERR ... 2023-9-1 5:22:22 DIIs error 1.08550543308e-05\r\n",
+      "T00 ERR ... 2023-9-1 5:22:22 Delta Etot -2.62197374923e-10\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:22 Iteration 9 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:22 Total Energy -40.2424138454\r\n",
+      "T00 ERR ... 2023-9-1 5:22:22 DIIs error 3.00317797179e-06\r\n",
+      "T00 ERR ... 2023-9-1 5:22:22 Delta Etot -4.09791311995e-10\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:22 Iteration 10 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:22 Total Energy -40.2424138455\r\n",
+      "T00 ERR ... 2023-9-1 5:22:22 DIIs error 8.25971377219e-07\r\n",
+      "T00 ERR ... 2023-9-1 5:22:22 Delta Etot -3.22586402035e-11\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:22 Iteration 11 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:23 Total Energy -40.2424138455\r\n",
+      "T00 ERR ... 2023-9-1 5:22:23 DIIs error 1.31692199662e-09\r\n",
+      "T00 ERR ... 2023-9-1 5:22:23 Delta Etot -2.52953213931e-12\r\n",
+      "T00 ERR ... 2023-9-1 5:22:23 Total Energy has converged to -2.52953214e-12[Ha] after 11 iterations. DIIS error is converged up to 1.316922e-09\r\n",
+      "T00 ERR ... 2023-9-1 5:22:23 Final Single Point Energy -40.2424138455 Ha\r\n",
+      "T00 ERR ... 2023-9-1 5:22:23 Final Local Exc contribution -5.18435611699 Ha\r\n",
+      "T00 ERR ... 2023-9-1 5:22:23 Final Non Local Ex contribution -1.63928269767 Ha\r\n",
       "T00 ERR ...   Orbital energies: \r\n",
       "T00 ERR ...   index occupation energy(Hartree) \r\n",
       "T00 ERR ...      0      2   -10.1489317519\r\n",
@@ -13465,17 +13465,17 @@
       "T00 ERR ...     14      0   +1.0887857975\r\n",
       "T00 ERR ...     15      0   +1.0898327458\r\n",
       "T00 ERR ...     16      0   +1.7110608067\r\n",
-      "T00 ERR ... 2023-8-25 5:24:33 Electric Dipole is[e*bohr]:\r\n",
-      "\t\t dx=0.00699744426794\r\n",
+      "T00 ERR ... 2023-9-1 5:22:23 Electric Dipole is[e*bohr]:\r\n",
+      "\t\t dx=0.00699744426793\r\n",
       "\t\t dy=0.00987002179615\r\n",
       "\t\t dz=-0.00920995433495\r\n",
       "T00 ERR ... Writing result to temp.orb\r\n",
-      "T00 ERR ... 2023-8-25 5:24:33 DFT calculation took 2.784458347 seconds.\r\n",
-      "T00 ERR ... 2023-8-25 5:24:33 RPA level range [0:16]\r\n",
-      "T00 ERR ... 2023-8-25 5:24:33 GW  level range [0:16]\r\n",
-      "T00 ERR ... 2023-8-25 5:24:33 BSE level range occ[0:4]  virt[5:16]\r\n",
+      "T00 ERR ... 2023-9-1 5:22:23 DFT calculation took 2.673153936 seconds.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:23 RPA level range [0:16]\r\n",
+      "T00 ERR ... 2023-9-1 5:22:23 GW  level range [0:16]\r\n",
+      "T00 ERR ... 2023-9-1 5:22:23 BSE level range occ[0:4]  virt[5:16]\r\n",
       "T00 ERR ...  BSE type: full\r\n",
-      "T00 ERR ... 2023-8-25 5:24:33 BSE Hamiltonian has size 120x120\r\n",
+      "T00 ERR ... 2023-9-1 5:22:23 BSE Hamiltonian has size 120x120\r\n",
       "T00 ERR ...  BSE without Hqp offdiagonal elements\r\n",
       "T00 ERR ...  Running GW as: G0W0\r\n",
       "T00 ERR ...  qp_sc_limit [Hartree]: 1e-05\r\n",
@@ -13490,26 +13490,26 @@
       "T00 ERR ...  QP solver: grid\r\n",
       "T00 ERR ...  QP grid steps: 1001\r\n",
       "T00 ERR ...  QP grid spacing: 0.001\r\n",
-      "T00 ERR ... 2023-8-25 5:24:33 Using 2 threads\r\n",
-      "T00 ERR ... 2023-8-25 5:24:33 Using native Eigen implementation, no BLAS overload \r\n",
-      "T00 ERR ... 2023-8-25 5:24:33 Molecule Coordinates [A] \r\n",
+      "T00 ERR ... 2023-9-1 5:22:23 Using 2 threads\r\n",
+      "T00 ERR ... 2023-9-1 5:22:23 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2023-9-1 5:22:23 Molecule Coordinates [A] \r\n",
       "T00 ERR ...     0    C   30.3000 1.2704 5.5205\r\n",
       "T00 ERR ...     1    H   31.2392 1.4802 6.0301\r\n",
       "T00 ERR ...     2    H   30.4910 0.6554 4.6433\r\n",
       "T00 ERR ...     3    H   29.8500 2.2100 5.2100\r\n",
       "T00 ERR ...     4    H   29.6200 0.7500 6.2000\r\n",
-      "T00 ERR ... 2023-8-25 5:24:33 DFT data was created by xtp\r\n",
-      "T00 ERR ... 2023-8-25 5:24:33 Loaded DFT Basis Set 3-21G\r\n",
-      "T00 ERR ... 2023-8-25 5:24:33 Filled DFT Basis of size 17\r\n",
-      "T00 ERR ... 2023-8-25 5:24:33 Loaded Auxbasis Set aux-def2-svp\r\n",
-      "T00 ERR ... 2023-8-25 5:24:33 Filled Auxbasis of size 104\r\n",
-      "T00 ERR ... 2023-8-25 5:24:33 Calculating Mmn_beta (3-center-repulsion x orbitals)  \r\n",
-      "T00 ERR ... 2023-8-25 5:24:33 Calculated Mmn_beta (3-center-repulsion x orbitals)  \r\n",
-      "T00 ERR ... 2023-8-25 5:24:33 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH\r\n",
-      "T00 ERR ... 2023-8-25 5:24:33 Set hybrid exchange factor: 0.25\r\n",
-      "T00 ERR ... 2023-8-25 5:24:33 Calculated exchange-correlation expectation values \r\n",
-      "T00 ERR ... 2023-8-25 5:24:33 Calculated Hartree exchange contribution\r\n",
-      "T00 ERR ... 2023-8-25 5:24:33 Scissor shifting DFT energies by: 0 Hrt\r\n",
+      "T00 ERR ... 2023-9-1 5:22:23 DFT data was created by xtp\r\n",
+      "T00 ERR ... 2023-9-1 5:22:23 Loaded DFT Basis Set 3-21G\r\n",
+      "T00 ERR ... 2023-9-1 5:22:23 Filled DFT Basis of size 17\r\n",
+      "T00 ERR ... 2023-9-1 5:22:23 Loaded Auxbasis Set aux-def2-svp\r\n",
+      "T00 ERR ... 2023-9-1 5:22:23 Filled Auxbasis of size 104\r\n",
+      "T00 ERR ... 2023-9-1 5:22:23 Calculating Mmn_beta (3-center-repulsion x orbitals)  \r\n",
+      "T00 ERR ... 2023-9-1 5:22:23 Calculated Mmn_beta (3-center-repulsion x orbitals)  \r\n",
+      "T00 ERR ... 2023-9-1 5:22:23 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH\r\n",
+      "T00 ERR ... 2023-9-1 5:22:23 Set hybrid exchange factor: 0.25\r\n",
+      "T00 ERR ... 2023-9-1 5:22:23 Calculated exchange-correlation expectation values \r\n",
+      "T00 ERR ... 2023-9-1 5:22:23 Calculated Hartree exchange contribution\r\n",
+      "T00 ERR ... 2023-9-1 5:22:23 Scissor shifting DFT energies by: 0 Hrt\r\n",
       "T00 ERR ...   ====== Perturbative quasiparticle energies (Hartree) ====== \r\n",
       "T00 ERR ...    DeltaHLGap = +0.215366 Hartree\r\n",
       "T00 ERR ...   Level =    0 DFT = -10.1489 VXC = -1.7031 S-X = -2.6689 S-C = +0.5631 GWA = -10.5516\r\n",
@@ -13529,8 +13529,8 @@
       "T00 ERR ...   Level =   14 DFT = +1.0888 VXC = -0.3952 S-X = -0.1270 S-C = -0.1725 GWA = +1.1844\r\n",
       "T00 ERR ...   Level =   15 DFT = +1.0898 VXC = -0.3955 S-X = -0.1272 S-C = -0.1729 GWA = +1.1853\r\n",
       "T00 ERR ...   Level =   16 DFT = +1.7111 VXC = -0.3559 S-X = -0.1045 S-C = -0.0295 GWA = +1.9329\r\n",
-      "T00 ERR ... 2023-8-25 5:24:33 Calculated offdiagonal part of Sigma  \r\n",
-      "T00 ERR ... 2023-8-25 5:24:33 Full quasiparticle Hamiltonian  \r\n",
+      "T00 ERR ... 2023-9-1 5:22:23 Calculated offdiagonal part of Sigma  \r\n",
+      "T00 ERR ... 2023-9-1 5:22:23 Full quasiparticle Hamiltonian  \r\n",
       "T00 ERR ...   ====== Diagonalized quasiparticle energies (Hartree) ====== \r\n",
       "T00 ERR ...   Level =    0 PQP = -10.551641 DQP = -10.551825 \r\n",
       "T00 ERR ...   Level =    1 PQP = -0.825202 DQP = -0.825580 \r\n",
@@ -13549,133 +13549,133 @@
       "T00 ERR ...   Level =   14 PQP = +1.184423 DQP = +1.189876 \r\n",
       "T00 ERR ...   Level =   15 PQP = +1.185290 DQP = +1.289399 \r\n",
       "T00 ERR ...   Level =   16 PQP = +1.932946 DQP = +1.946737 \r\n",
-      "T00 ERR ... 2023-8-25 5:24:33 Diagonalized QP Hamiltonian  \r\n",
-      "T00 ERR ... 2023-8-25 5:24:33 GW calculation took 0.198349488 seconds.\r\n",
-      "T00 ERR ... 2023-8-25 5:24:33 Setup Full triplet hamiltonian \r\n",
-      "T00 ERR ... 2023-8-25 5:24:33 Davidson Solver using 2 threads.\r\n",
-      "T00 ERR ... 2023-8-25 5:24:33 Tolerance : 0.0001\r\n",
-      "T00 ERR ... 2023-8-25 5:24:33 DPR Correction\r\n",
-      "T00 ERR ... 2023-8-25 5:24:33 Matrix size : 120x120\r\n",
-      "T00 ERR ... 2023-8-25 5:24:33 iter\tSearch Space\tNorm\r\n",
-      "T00 ERR ... 2023-8-25 5:24:33    0           20 \t 1.31e-01 \t  0.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:24:33    1           35 \t 1.50e-02 \t  0.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:24:33    2           50 \t 8.18e-04 \t 20.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:24:33    3           61 \t 7.36e-05 \t 100.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:24:33 Davidson converged after 3 iterations.\r\n",
-      "T00 ERR ... 2023-8-25 5:24:33-----------------------------------\r\n",
-      "T00 ERR ... 2023-8-25 5:24:33- Davidson ran for 0.012121207secs.\r\n",
-      "T00 ERR ... 2023-8-25 5:24:33-----------------------------------\r\n",
-      "T00 ERR ... 2023-8-25 5:24:33 Solved BSE for triplets \r\n",
+      "T00 ERR ... 2023-9-1 5:22:23 Diagonalized QP Hamiltonian  \r\n",
+      "T00 ERR ... 2023-9-1 5:22:23 GW calculation took 0.19061042 seconds.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:23 Setup Full triplet hamiltonian \r\n",
+      "T00 ERR ... 2023-9-1 5:22:23 Davidson Solver using 2 threads.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:23 Tolerance : 0.0001\r\n",
+      "T00 ERR ... 2023-9-1 5:22:23 DPR Correction\r\n",
+      "T00 ERR ... 2023-9-1 5:22:23 Matrix size : 120x120\r\n",
+      "T00 ERR ... 2023-9-1 5:22:23 iter\tSearch Space\tNorm\r\n",
+      "T00 ERR ... 2023-9-1 5:22:23    0           20 \t 1.31e-01 \t  0.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:22:23    1           35 \t 1.50e-02 \t  0.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:22:23    2           50 \t 8.18e-04 \t 20.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:22:23    3           61 \t 7.36e-05 \t 100.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:22:23 Davidson converged after 3 iterations.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:23-----------------------------------\r\n",
+      "T00 ERR ... 2023-9-1 5:22:23- Davidson ran for 0.011868513secs.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:23-----------------------------------\r\n",
+      "T00 ERR ... 2023-9-1 5:22:23 Solved BSE for triplets \r\n",
       "T00 ERR ...   ====== triplet energies (eV) ====== \r\n",
-      "T00 ERR ...   T =    1 Omega = +11.665683099747 eV  lamdba = +106.29 nm <FT> = +23.0868 <K_d> = -11.4212\r\n",
+      "T00 ERR ...   T =    1 Omega = +11.665683099748 eV  lamdba = +106.29 nm <FT> = +23.0868 <K_d> = -11.4212\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =    2 Omega = +11.774993919837 eV  lamdba = +105.31 nm <FT> = +23.0191 <K_d> = -11.2441\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =    3 Omega = +11.809072655179 eV  lamdba = +105.00 nm <FT> = +22.3312 <K_d> = -10.5221\r\n",
+      "T00 ERR ...   T =    3 Omega = +11.809072655180 eV  lamdba = +105.00 nm <FT> = +22.3312 <K_d> = -10.5221\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =    4 Omega = +11.826313083826 eV  lamdba = +104.85 nm <FT> = +22.2631 <K_d> = -10.4368\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =    5 Omega = +13.748833475294 eV  lamdba = +90.19 nm <FT> = +22.2967 <K_d> = -8.5479\r\n",
+      "T00 ERR ...   T =    5 Omega = +13.748833475295 eV  lamdba = +90.19 nm <FT> = +22.2967 <K_d> = -8.5479\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =    6 Omega = +13.797778403064 eV  lamdba = +89.87 nm <FT> = +22.3234 <K_d> = -8.5257\r\n",
+      "T00 ERR ...   T =    6 Omega = +13.797778403065 eV  lamdba = +89.87 nm <FT> = +22.3234 <K_d> = -8.5257\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =    7 Omega = +13.888802782729 eV  lamdba = +89.28 nm <FT> = +22.3631 <K_d> = -8.4743\r\n",
+      "T00 ERR ...   T =    7 Omega = +13.888802782730 eV  lamdba = +89.28 nm <FT> = +22.3631 <K_d> = -8.4743\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =    8 Omega = +14.201880421707 eV  lamdba = +87.31 nm <FT> = +22.8286 <K_d> = -8.6267\r\n",
+      "T00 ERR ...   T =    8 Omega = +14.201880421708 eV  lamdba = +87.31 nm <FT> = +22.8286 <K_d> = -8.6267\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+1    : 53.2%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =    9 Omega = +14.219654864024 eV  lamdba = +87.20 nm <FT> = +22.8548 <K_d> = -8.6351\r\n",
+      "T00 ERR ...   T =    9 Omega = +14.219654864025 eV  lamdba = +87.20 nm <FT> = +22.8548 <K_d> = -8.6351\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   10 Omega = +14.350510850863 eV  lamdba = +86.41 nm <FT> = +22.8512 <K_d> = -8.5007\r\n",
+      "T00 ERR ...   T =   10 Omega = +14.350510850864 eV  lamdba = +86.41 nm <FT> = +22.8512 <K_d> = -8.5007\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ... 2023-8-25 5:24:33 Setup Full singlet hamiltonian \r\n",
-      "T00 ERR ... 2023-8-25 5:24:33 Davidson Solver using 2 threads.\r\n",
-      "T00 ERR ... 2023-8-25 5:24:33 Tolerance : 0.0001\r\n",
-      "T00 ERR ... 2023-8-25 5:24:33 DPR Correction\r\n",
-      "T00 ERR ... 2023-8-25 5:24:33 Matrix size : 120x120\r\n",
-      "T00 ERR ... 2023-8-25 5:24:33 iter\tSearch Space\tNorm\r\n",
-      "T00 ERR ... 2023-8-25 5:24:33    0           20 \t 1.27e-01 \t  0.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:24:33    1           35 \t 1.28e-02 \t  0.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:24:33    2           50 \t 9.49e-04 \t 50.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:24:33    3           60 \t 3.43e-05 \t 100.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:24:33 Davidson converged after 3 iterations.\r\n",
-      "T00 ERR ... 2023-8-25 5:24:33-----------------------------------\r\n",
-      "T00 ERR ... 2023-8-25 5:24:33- Davidson ran for 0.012371212secs.\r\n",
-      "T00 ERR ... 2023-8-25 5:24:33-----------------------------------\r\n",
-      "T00 ERR ... 2023-8-25 5:24:33 Solved BSE for singlets \r\n",
+      "T00 ERR ... 2023-9-1 5:22:23 Setup Full singlet hamiltonian \r\n",
+      "T00 ERR ... 2023-9-1 5:22:23 Davidson Solver using 2 threads.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:23 Tolerance : 0.0001\r\n",
+      "T00 ERR ... 2023-9-1 5:22:23 DPR Correction\r\n",
+      "T00 ERR ... 2023-9-1 5:22:23 Matrix size : 120x120\r\n",
+      "T00 ERR ... 2023-9-1 5:22:23 iter\tSearch Space\tNorm\r\n",
+      "T00 ERR ... 2023-9-1 5:22:23    0           20 \t 1.27e-01 \t  0.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:22:23    1           35 \t 1.28e-02 \t  0.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:22:23    2           50 \t 9.49e-04 \t 50.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:22:23    3           60 \t 3.43e-05 \t 100.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:22:23 Davidson converged after 3 iterations.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:23-----------------------------------\r\n",
+      "T00 ERR ... 2023-9-1 5:22:23- Davidson ran for 0.012301414secs.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:23-----------------------------------\r\n",
+      "T00 ERR ... 2023-9-1 5:22:23 Solved BSE for singlets \r\n",
       "T00 ERR ...   ====== singlet energies (eV) ====== \r\n",
       "T00 ERR ...   S =    1 Omega = +13.885549497860 eV  lamdba = +89.30 nm <FT> = +21.2565 <K_x> = +1.0501 <K_d> = -8.4211\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.5170 dy = +0.4953 dz = -0.3960 |d|^2 = +0.6694 f = +0.2277\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.5170 dy = -0.4953 dz = +0.3960 |d|^2 = +0.6694 f = +0.2277\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+0    : 99.6%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    2 Omega = +13.922940673030 eV  lamdba = +89.06 nm <FT> = +21.2950 <K_x> = +1.0609 <K_d> = -8.4329\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.2393 dy = +0.6283 dz = +0.4921 |d|^2 = +0.6942 f = +0.2368\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.2393 dy = -0.6283 dz = -0.4921 |d|^2 = +0.6942 f = +0.2368\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+0    : 99.4%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    3 Omega = +13.951056700174 eV  lamdba = +88.88 nm <FT> = +21.3243 <K_x> = +1.1321 <K_d> = -8.5054\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.6421 dy = +0.2429 dz = -0.5842 |d|^2 = +0.8127 f = +0.2778\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+0    : 99.5%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =    4 Omega = +14.588375602345 eV  lamdba = +85.00 nm <FT> = +22.7977 <K_x> = +0.2774 <K_d> = -8.4867\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1094 dy = +0.0315 dz = -0.0353 |d|^2 = +0.0142 f = +0.0051\r\n",
+      "T00 ERR ...   S =    4 Omega = +14.588375602346 eV  lamdba = +85.00 nm <FT> = +22.7977 <K_x> = +0.2774 <K_d> = -8.4867\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1094 dy = -0.0315 dz = +0.0353 |d|^2 = +0.0142 f = +0.0051\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+1    : 58.7%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =    5 Omega = +14.611884246653 eV  lamdba = +84.86 nm <FT> = +22.8232 <K_x> = +0.2741 <K_d> = -8.4854\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0014 dy = -0.0784 dz = -0.0871 |d|^2 = +0.0137 f = +0.0049\r\n",
+      "T00 ERR ...   S =    5 Omega = +14.611884246654 eV  lamdba = +84.86 nm <FT> = +22.8232 <K_x> = +0.2741 <K_d> = -8.4854\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0014 dy = +0.0784 dz = +0.0871 |d|^2 = +0.0137 f = +0.0049\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    6 Omega = +14.625393269080 eV  lamdba = +84.78 nm <FT> = +22.8467 <K_x> = +0.2585 <K_d> = -8.4797\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0126 dy = -0.0115 dz = -0.0046 |d|^2 = +0.0003 f = +0.0001\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0126 dy = +0.0115 dz = +0.0046 |d|^2 = +0.0003 f = +0.0001\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    7 Omega = +14.968897773932 eV  lamdba = +82.84 nm <FT> = +22.8328 <K_x> = +0.7085 <K_d> = -8.5725\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0255 dy = -0.0025 dz = +0.0434 |d|^2 = +0.0025 f = +0.0009\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =    8 Omega = +14.985587006340 eV  lamdba = +82.75 nm <FT> = +22.8504 <K_x> = +0.7057 <K_d> = -8.5705\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0094 dy = +0.0298 dz = +0.0090 |d|^2 = +0.0011 f = +0.0004\r\n",
+      "T00 ERR ...   S =    8 Omega = +14.985587006341 eV  lamdba = +82.75 nm <FT> = +22.8504 <K_x> = +0.7057 <K_d> = -8.5705\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0094 dy = -0.0298 dz = -0.0090 |d|^2 = +0.0011 f = +0.0004\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =    9 Omega = +16.009228355992 eV  lamdba = +77.46 nm <FT> = +23.1898 <K_x> = +2.2410 <K_d> = -9.4215\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.9436 dy = -0.9034 dz = +0.5293 |d|^2 = +1.9867 f = +0.7792\r\n",
+      "T00 ERR ...   S =    9 Omega = +16.009228355993 eV  lamdba = +77.46 nm <FT> = +23.1898 <K_x> = +2.2410 <K_d> = -9.4215\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.9436 dy = +0.9034 dz = -0.5293 |d|^2 = +1.9867 f = +0.7792\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+1    : 60.0%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   10 Omega = +16.024580356910 eV  lamdba = +77.38 nm <FT> = +23.2167 <K_x> = +2.3086 <K_d> = -9.5007\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -1.0479 dy = +0.9550 dz = -0.2603 |d|^2 = +2.0780 f = +0.8158\r\n",
+      "T00 ERR ...   S =   10 Omega = +16.024580356911 eV  lamdba = +77.38 nm <FT> = +23.2167 <K_x> = +2.3086 <K_d> = -9.5007\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +1.0479 dy = -0.9550 dz = +0.2603 |d|^2 = +2.0780 f = +0.8158\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:33 BSE calculation took 0.02811038 seconds.\r\n",
-      "T00 ERR ... 2023-8-25 5:24:33 GWBSE calculation finished \r\n",
+      "T00 ERR ... 2023-9-1 5:22:23 BSE calculation took 0.027986632 seconds.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:23 GWBSE calculation finished \r\n",
       "T00 ERR ... Filter overlap not used in first iteration as it needs a reference state\r\n",
       "T00 ERR ... No State found by tracker using last state: s1\r\n",
-      "T00 ERR ... 2023-8-25 5:24:33 Evaluating polarregion 1\r\n",
-      "T00 ERR ... 2023-8-25 5:24:33 Evaluating interaction between polarregion 1 and qmregion 0\r\n",
+      "T00 ERR ... 2023-9-1 5:22:23 Evaluating polarregion 1\r\n",
+      "T00 ERR ... 2023-9-1 5:22:23 Evaluating interaction between polarregion 1 and qmregion 0\r\n",
       "T00 ERR ... Next State is: s1\r\n",
-      "T00 ERR ... 2023-8-25 5:24:34 Evaluating interaction between polarregion 1 and staticregion 2\r\n",
-      "T00 ERR ... 2023-8-25 5:24:34 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n",
-      "T00 ERR ... 2023-8-25 5:24:34 CG: #iterations: 6, estimated error: 2.1616342707e-05\r\n",
+      "T00 ERR ... 2023-9-1 5:22:23 Evaluating interaction between polarregion 1 and staticregion 2\r\n",
+      "T00 ERR ... 2023-9-1 5:22:23 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:23 CG: #iterations: 6, estimated error: 2.1616342707e-05\r\n",
       "T00 ERR ...   Total static energy [hrt]= 0.0009102654542\r\n",
       "T00 ERR ...   Total polar energy [hrt]= 0.0001193903899\r\n",
       "T00 ERR ...  Total energy [hrt]= 0.001029655844\r\n",
-      "T00 ERR ... 2023-8-25 5:24:34 Evaluating staticregion 2\r\n",
-      "T00 ERR ... 2023-8-25 5:24:34 Writing checkpoint to checkpoint_iter_1.hdf5\r\n",
+      "T00 ERR ... 2023-9-1 5:22:23 Evaluating staticregion 2\r\n",
+      "T00 ERR ... 2023-9-1 5:22:23 Writing checkpoint to checkpoint_iter_1.hdf5\r\n",
       "T00 ERR ...  Region:qmregion 0 is not converged deltaE=-39.73212931 RMS Dmat=0.5787798587 MaxDmat=6.406590116\r\n",
-      "T00 ERR ... 2023-8-25 5:24:34 Region:polarregion 1 is not converged deltaE=0.001029655844\r\n",
-      "T00 ERR ... 2023-8-25 5:24:34 --Total Energy all regions -39.73109965\r\n",
-      "T00 ERR ... 2023-8-25 5:24:34 --Inter Region SCF Iteration 2 of 50\r\n",
-      "T00 ERR ... 2023-8-25 5:24:34 Evaluating qmregion 0\r\n",
-      "T00 ERR ... 2023-8-25 5:24:34 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
-      "T00 ERR ... 2023-8-25 5:24:34 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
+      "T00 ERR ... 2023-9-1 5:22:23 Region:polarregion 1 is not converged deltaE=0.001029655844\r\n",
+      "T00 ERR ... 2023-9-1 5:22:23 --Total Energy all regions -39.73109965\r\n",
+      "T00 ERR ... 2023-9-1 5:22:23 --Inter Region SCF Iteration 2 of 50\r\n",
+      "T00 ERR ... 2023-9-1 5:22:23 Evaluating qmregion 0\r\n",
+      "T00 ERR ... 2023-9-1 5:22:23 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
+      "T00 ERR ... 2023-9-1 5:22:23 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
       "T00 ERR ... Running DFT calculation\r\n",
-      "T00 ERR ... 2023-8-25 5:24:34 Using 2 threads\r\n",
-      "T00 ERR ... 2023-8-25 5:24:34 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2023-9-1 5:22:23 Using 2 threads\r\n",
+      "T00 ERR ... 2023-9-1 5:22:23 Using native Eigen implementation, no BLAS overload \r\n",
       "T00 ERR ...  Molecule Coordinates [A] \r\n",
       "T00 ERR ...   C   +30.3000 +1.2704 +5.5205\r\n",
       "T00 ERR ...   H   +31.2392 +1.4802 +6.0301\r\n",
       "T00 ERR ...   H   +30.4910 +0.6554 +4.6433\r\n",
       "T00 ERR ...   H   +29.8500 +2.2100 +5.2100\r\n",
       "T00 ERR ...   H   +29.6200 +0.7500 +6.2000\r\n",
-      "T00 ERR ... 2023-8-25 5:24:34 Loaded DFT Basis Set 3-21G with 17 functions\r\n",
-      "T00 ERR ... 2023-8-25 5:24:34 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
-      "T00 ERR ... 2023-8-25 5:24:34 Total number of electrons: 10\r\n",
-      "T00 ERR ... 2023-8-25 5:24:34 Smallest value of AOOverlap matrix is 0.03364074275\r\n",
-      "T00 ERR ... 2023-8-25 5:24:34 Removed 0 basisfunction from inverse overlap matrix\r\n",
-      "T00 ERR ... 2023-8-25 5:24:34 Convergence Options:\r\n",
+      "T00 ERR ... 2023-9-1 5:22:23 Loaded DFT Basis Set 3-21G with 17 functions\r\n",
+      "T00 ERR ... 2023-9-1 5:22:23 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
+      "T00 ERR ... 2023-9-1 5:22:23 Total number of electrons: 10\r\n",
+      "T00 ERR ... 2023-9-1 5:22:23 Smallest value of AOOverlap matrix is 0.03364074275\r\n",
+      "T00 ERR ... 2023-9-1 5:22:23 Removed 0 basisfunction from inverse overlap matrix\r\n",
+      "T00 ERR ... 2023-9-1 5:22:23 Convergence Options:\r\n",
       "T00 ERR ... \t\t Delta E [Ha]: 1e-07\r\n",
       "T00 ERR ... \t\t DIIS max error: 1e-07\r\n",
       "T00 ERR ... \t\t DIIS histlength: 20\r\n",
@@ -13685,10 +13685,10 @@
       "T00 ERR ... \t\t Levelshift[Ha]: 0\r\n",
       "T00 ERR ... \t\t Levelshift end: 0.2\r\n",
       "T00 ERR ... \t\t Mixing Parameter alpha: 0.7\r\n",
-      "T00 ERR ... 2023-8-25 5:24:34 Setup invariant parts of Electron Repulsion integrals \r\n",
-      "T00 ERR ... 2023-8-25 5:24:34 Constructed independent particle hamiltonian \r\n",
-      "T00 ERR ... 2023-8-25 5:24:34 Nuclear Repulsion Energy is 13.4434088\r\n",
-      "T00 ERR ... 2023-8-25 5:24:34 1350 External sites\r\n",
+      "T00 ERR ... 2023-9-1 5:22:23 Setup invariant parts of Electron Repulsion integrals \r\n",
+      "T00 ERR ... 2023-9-1 5:22:24 Constructed independent particle hamiltonian \r\n",
+      "T00 ERR ... 2023-9-1 5:22:24 Nuclear Repulsion Energy is 13.4434088\r\n",
+      "T00 ERR ... 2023-9-1 5:22:24 1350 External sites\r\n",
       "T00 ERR ...  Name      Coordinates[a0]     charge[e]         dipole[e*a0]    \r\n",
       "T00 ERR ...   C   +63.8902 +7.9543 +11.0171   -0.3282   +0.0058 -0.0022 -0.0061\r\n",
       "T00 ERR ...   H   +62.3892 +6.5470 +10.9796   +0.0824   +0.0056 -0.0018 +0.0008\r\n",
@@ -13742,78 +13742,78 @@
       "T00 ERR ...   H   +63.3627 +17.1020 +18.3492   +0.0819   -0.0013 -0.0006 +0.0013\r\n",
       "T00 ERR ...               ... (1300 sites not displayed)\r\n",
       "\r\n",
-      "T00 ERR ... 2023-8-25 5:24:34 Filled DFT external multipole potential matrix\r\n",
-      "T00 ERR ... 2023-8-25 5:24:34 Nuclei-external site interaction energy 0.0204347161\r\n",
-      "T00 ERR ... 2023-8-25 5:24:34 Using hybrid functional with alpha=0.25\r\n",
-      "T00 ERR ... 2023-8-25 5:24:34 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
-      "T00 ERR ... 2023-8-25 5:24:34 Setup Initial Guess using: atom\r\n",
-      "T00 ERR ... 2023-8-25 5:24:34 Calculating atom density for Cadding at \r\n",
+      "T00 ERR ... 2023-9-1 5:22:24 Filled DFT external multipole potential matrix\r\n",
+      "T00 ERR ... 2023-9-1 5:22:24 Nuclei-external site interaction energy 0.0204347161\r\n",
+      "T00 ERR ... 2023-9-1 5:22:24 Using hybrid functional with alpha=0.25\r\n",
+      "T00 ERR ... 2023-9-1 5:22:24 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
+      "T00 ERR ... 2023-9-1 5:22:24 Setup Initial Guess using: atom\r\n",
+      "T00 ERR ... 2023-9-1 5:22:24 Calculating atom density for Cadding at \r\n",
       " position\r\n",
       "\r\n",
-      "T00 ERR ... 2023-8-25 5:24:35 Calculating atom density for Hadding at \r\n",
+      "T00 ERR ... 2023-9-1 5:22:25 Calculating atom density for Hadding at \r\n",
       " position\r\n",
       "\r\n",
-      "T00 ERR ... 2023-8-25 5:24:35 STARTING SCF cycle\r\n",
+      "T00 ERR ... 2023-9-1 5:22:25 STARTING SCF cycle\r\n",
       "T00 ERR ...  --------------------------------------------------------------------------\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:35 Iteration 1 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:35 Total Energy -40.14677432\r\n",
-      "T00 ERR ... 2023-8-25 5:24:35 DIIs error 0.219658442692\r\n",
-      "T00 ERR ... 2023-8-25 5:24:35 Delta Etot 0\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:35 Iteration 2 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:35 Total Energy -40.1826940559\r\n",
-      "T00 ERR ... 2023-8-25 5:24:35 DIIs error 0.128764565669\r\n",
-      "T00 ERR ... 2023-8-25 5:24:35 Delta Etot -0.0359197359128\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:35 Iteration 3 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:36 Total Energy -40.1991688244\r\n",
-      "T00 ERR ... 2023-8-25 5:24:36 DIIs error 0.079338018363\r\n",
-      "T00 ERR ... 2023-8-25 5:24:36 Delta Etot -0.0164747684455\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:36 Iteration 4 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:36 Total Energy -40.2298305277\r\n",
-      "T00 ERR ... 2023-8-25 5:24:36 DIIs error 0.0296198858708\r\n",
-      "T00 ERR ... 2023-8-25 5:24:36 Delta Etot -0.030661703319\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:36 Iteration 5 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:36 Total Energy -40.2297226299\r\n",
-      "T00 ERR ... 2023-8-25 5:24:36 DIIs error 0.0311999755746\r\n",
-      "T00 ERR ... 2023-8-25 5:24:36 Delta Etot 0.000107897781895\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:36 Iteration 6 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:36 Total Energy -40.232074057\r\n",
-      "T00 ERR ... 2023-8-25 5:24:36 DIIs error 0.000319005894148\r\n",
-      "T00 ERR ... 2023-8-25 5:24:36 Delta Etot -0.00235142707858\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:36 Iteration 7 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:36 Total Energy -40.2320743119\r\n",
-      "T00 ERR ... 2023-8-25 5:24:36 DIIs error 2.08042243986e-05\r\n",
-      "T00 ERR ... 2023-8-25 5:24:36 Delta Etot -2.54917353004e-07\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:36 Iteration 8 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:36 Total Energy -40.2320743122\r\n",
-      "T00 ERR ... 2023-8-25 5:24:36 DIIs error 1.08535260556e-05\r\n",
-      "T00 ERR ... 2023-8-25 5:24:36 Delta Etot -2.55070631283e-10\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:36 Iteration 9 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:36 Total Energy -40.2320743126\r\n",
-      "T00 ERR ... 2023-8-25 5:24:36 DIIs error 3.02455660643e-06\r\n",
-      "T00 ERR ... 2023-8-25 5:24:36 Delta Etot -4.09137612678e-10\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:36 Iteration 10 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:36 Total Energy -40.2320743126\r\n",
-      "T00 ERR ... 2023-8-25 5:24:36 DIIs error 8.29597277025e-07\r\n",
-      "T00 ERR ... 2023-8-25 5:24:36 Delta Etot -3.27204929818e-11\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:36 Iteration 11 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:37 Total Energy -40.2320743126\r\n",
-      "T00 ERR ... 2023-8-25 5:24:37 DIIs error 1.36675990401e-09\r\n",
-      "T00 ERR ... 2023-8-25 5:24:37 Delta Etot -2.64321897703e-12\r\n",
-      "T00 ERR ... 2023-8-25 5:24:37 Total Energy has converged to -2.64321898e-12[Ha] after 11 iterations. DIIS error is converged up to 1.3667599e-09\r\n",
-      "T00 ERR ... 2023-8-25 5:24:37 Final Single Point Energy -40.2320743126 Ha\r\n",
-      "T00 ERR ... 2023-8-25 5:24:37 Final Local Exc contribution -5.1843025672 Ha\r\n",
-      "T00 ERR ... 2023-8-25 5:24:37 Final Non Local Ex contribution -1.63926814108 Ha\r\n",
+      "T00 ERR ... 2023-9-1 5:22:25 Iteration 1 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:25 Total Energy -40.14677432\r\n",
+      "T00 ERR ... 2023-9-1 5:22:25 DIIs error 0.219658442692\r\n",
+      "T00 ERR ... 2023-9-1 5:22:25 Delta Etot 0\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:25 Iteration 2 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:25 Total Energy -40.1826940559\r\n",
+      "T00 ERR ... 2023-9-1 5:22:25 DIIs error 0.128764565669\r\n",
+      "T00 ERR ... 2023-9-1 5:22:25 Delta Etot -0.0359197359127\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:25 Iteration 3 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:25 Total Energy -40.1991688244\r\n",
+      "T00 ERR ... 2023-9-1 5:22:25 DIIs error 0.079338018363\r\n",
+      "T00 ERR ... 2023-9-1 5:22:25 Delta Etot -0.0164747684455\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:25 Iteration 4 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:25 Total Energy -40.2298305277\r\n",
+      "T00 ERR ... 2023-9-1 5:22:25 DIIs error 0.0296198858708\r\n",
+      "T00 ERR ... 2023-9-1 5:22:25 Delta Etot -0.030661703319\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:25 Iteration 5 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:25 Total Energy -40.2297226299\r\n",
+      "T00 ERR ... 2023-9-1 5:22:25 DIIs error 0.0311999755746\r\n",
+      "T00 ERR ... 2023-9-1 5:22:25 Delta Etot 0.000107897781845\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:25 Iteration 6 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:26 Total Energy -40.232074057\r\n",
+      "T00 ERR ... 2023-9-1 5:22:26 DIIs error 0.000319005894115\r\n",
+      "T00 ERR ... 2023-9-1 5:22:26 Delta Etot -0.00235142707849\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:26 Iteration 7 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:26 Total Energy -40.2320743119\r\n",
+      "T00 ERR ... 2023-9-1 5:22:26 DIIs error 2.08042244167e-05\r\n",
+      "T00 ERR ... 2023-9-1 5:22:26 Delta Etot -2.54917345899e-07\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:26 Iteration 8 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:26 Total Energy -40.2320743122\r\n",
+      "T00 ERR ... 2023-9-1 5:22:26 DIIs error 1.08535260713e-05\r\n",
+      "T00 ERR ... 2023-9-1 5:22:26 Delta Etot -2.55127474702e-10\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:26 Iteration 9 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:26 Total Energy -40.2320743126\r\n",
+      "T00 ERR ... 2023-9-1 5:22:26 DIIs error 3.02455664444e-06\r\n",
+      "T00 ERR ... 2023-9-1 5:22:26 Delta Etot -4.09173139815e-10\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:26 Iteration 10 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:26 Total Energy -40.2320743126\r\n",
+      "T00 ERR ... 2023-9-1 5:22:26 DIIs error 8.29597264442e-07\r\n",
+      "T00 ERR ... 2023-9-1 5:22:26 Delta Etot -3.26707549902e-11\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:26 Iteration 11 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:26 Total Energy -40.2320743126\r\n",
+      "T00 ERR ... 2023-9-1 5:22:26 DIIs error 1.36676913268e-09\r\n",
+      "T00 ERR ... 2023-9-1 5:22:26 Delta Etot -2.67164068646e-12\r\n",
+      "T00 ERR ... 2023-9-1 5:22:26 Total Energy has converged to -2.67164069e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36676913e-09\r\n",
+      "T00 ERR ... 2023-9-1 5:22:26 Final Single Point Energy -40.2320743126 Ha\r\n",
+      "T00 ERR ... 2023-9-1 5:22:26 Final Local Exc contribution -5.1843025672 Ha\r\n",
+      "T00 ERR ... 2023-9-1 5:22:26 Final Non Local Ex contribution -1.63926814108 Ha\r\n",
       "T00 ERR ...   Orbital energies: \r\n",
       "T00 ERR ...   index occupation energy(Hartree) \r\n",
       "T00 ERR ...      0      2   -10.1480530314\r\n",
@@ -13833,17 +13833,17 @@
       "T00 ERR ...     14      0   +1.0898638092\r\n",
       "T00 ERR ...     15      0   +1.0916778626\r\n",
       "T00 ERR ...     16      0   +1.7119905785\r\n",
-      "T00 ERR ... 2023-8-25 5:24:37 Electric Dipole is[e*bohr]:\r\n",
+      "T00 ERR ... 2023-9-1 5:22:26 Electric Dipole is[e*bohr]:\r\n",
       "\t\t dx=0.011273463217\r\n",
       "\t\t dy=0.0290091967914\r\n",
       "\t\t dz=-0.0123141534073\r\n",
       "T00 ERR ... Writing result to temp.orb\r\n",
-      "T00 ERR ... 2023-8-25 5:24:37 DFT calculation took 2.770013107 seconds.\r\n",
-      "T00 ERR ... 2023-8-25 5:24:37 RPA level range [0:16]\r\n",
-      "T00 ERR ... 2023-8-25 5:24:37 GW  level range [0:16]\r\n",
-      "T00 ERR ... 2023-8-25 5:24:37 BSE level range occ[0:4]  virt[5:16]\r\n",
+      "T00 ERR ... 2023-9-1 5:22:26 DFT calculation took 2.631394029 seconds.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:26 RPA level range [0:16]\r\n",
+      "T00 ERR ... 2023-9-1 5:22:26 GW  level range [0:16]\r\n",
+      "T00 ERR ... 2023-9-1 5:22:26 BSE level range occ[0:4]  virt[5:16]\r\n",
       "T00 ERR ...  BSE type: full\r\n",
-      "T00 ERR ... 2023-8-25 5:24:37 BSE Hamiltonian has size 120x120\r\n",
+      "T00 ERR ... 2023-9-1 5:22:26 BSE Hamiltonian has size 120x120\r\n",
       "T00 ERR ...  BSE without Hqp offdiagonal elements\r\n",
       "T00 ERR ...  Running GW as: G0W0\r\n",
       "T00 ERR ...  qp_sc_limit [Hartree]: 1e-05\r\n",
@@ -13858,26 +13858,26 @@
       "T00 ERR ...  QP solver: grid\r\n",
       "T00 ERR ...  QP grid steps: 1001\r\n",
       "T00 ERR ...  QP grid spacing: 0.001\r\n",
-      "T00 ERR ... 2023-8-25 5:24:37 Using 2 threads\r\n",
-      "T00 ERR ... 2023-8-25 5:24:37 Using native Eigen implementation, no BLAS overload \r\n",
-      "T00 ERR ... 2023-8-25 5:24:37 Molecule Coordinates [A] \r\n",
+      "T00 ERR ... 2023-9-1 5:22:26 Using 2 threads\r\n",
+      "T00 ERR ... 2023-9-1 5:22:26 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2023-9-1 5:22:26 Molecule Coordinates [A] \r\n",
       "T00 ERR ...     0    C   30.3000 1.2704 5.5205\r\n",
       "T00 ERR ...     1    H   31.2392 1.4802 6.0301\r\n",
       "T00 ERR ...     2    H   30.4910 0.6554 4.6433\r\n",
       "T00 ERR ...     3    H   29.8500 2.2100 5.2100\r\n",
       "T00 ERR ...     4    H   29.6200 0.7500 6.2000\r\n",
-      "T00 ERR ... 2023-8-25 5:24:37 DFT data was created by xtp\r\n",
-      "T00 ERR ... 2023-8-25 5:24:37 Loaded DFT Basis Set 3-21G\r\n",
-      "T00 ERR ... 2023-8-25 5:24:37 Filled DFT Basis of size 17\r\n",
-      "T00 ERR ... 2023-8-25 5:24:37 Loaded Auxbasis Set aux-def2-svp\r\n",
-      "T00 ERR ... 2023-8-25 5:24:37 Filled Auxbasis of size 104\r\n",
-      "T00 ERR ... 2023-8-25 5:24:37 Calculating Mmn_beta (3-center-repulsion x orbitals)  \r\n",
-      "T00 ERR ... 2023-8-25 5:24:37 Calculated Mmn_beta (3-center-repulsion x orbitals)  \r\n",
-      "T00 ERR ... 2023-8-25 5:24:37 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH\r\n",
-      "T00 ERR ... 2023-8-25 5:24:37 Set hybrid exchange factor: 0.25\r\n",
-      "T00 ERR ... 2023-8-25 5:24:37 Calculated exchange-correlation expectation values \r\n",
-      "T00 ERR ... 2023-8-25 5:24:37 Calculated Hartree exchange contribution\r\n",
-      "T00 ERR ... 2023-8-25 5:24:37 Scissor shifting DFT energies by: 0 Hrt\r\n",
+      "T00 ERR ... 2023-9-1 5:22:26 DFT data was created by xtp\r\n",
+      "T00 ERR ... 2023-9-1 5:22:26 Loaded DFT Basis Set 3-21G\r\n",
+      "T00 ERR ... 2023-9-1 5:22:26 Filled DFT Basis of size 17\r\n",
+      "T00 ERR ... 2023-9-1 5:22:26 Loaded Auxbasis Set aux-def2-svp\r\n",
+      "T00 ERR ... 2023-9-1 5:22:26 Filled Auxbasis of size 104\r\n",
+      "T00 ERR ... 2023-9-1 5:22:26 Calculating Mmn_beta (3-center-repulsion x orbitals)  \r\n",
+      "T00 ERR ... 2023-9-1 5:22:26 Calculated Mmn_beta (3-center-repulsion x orbitals)  \r\n",
+      "T00 ERR ... 2023-9-1 5:22:26 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH\r\n",
+      "T00 ERR ... 2023-9-1 5:22:26 Set hybrid exchange factor: 0.25\r\n",
+      "T00 ERR ... 2023-9-1 5:22:26 Calculated exchange-correlation expectation values \r\n",
+      "T00 ERR ... 2023-9-1 5:22:26 Calculated Hartree exchange contribution\r\n",
+      "T00 ERR ... 2023-9-1 5:22:26 Scissor shifting DFT energies by: 0 Hrt\r\n",
       "T00 ERR ...   ====== Perturbative quasiparticle energies (Hartree) ====== \r\n",
       "T00 ERR ...    DeltaHLGap = +0.215441 Hartree\r\n",
       "T00 ERR ...   Level =    0 DFT = -10.1481 VXC = -1.7031 S-X = -2.6689 S-C = +0.5631 GWA = -10.5507\r\n",
@@ -13897,8 +13897,8 @@
       "T00 ERR ...   Level =   14 DFT = +1.0899 VXC = -0.3954 S-X = -0.1271 S-C = -0.1729 GWA = +1.1853\r\n",
       "T00 ERR ...   Level =   15 DFT = +1.0917 VXC = -0.3949 S-X = -0.1269 S-C = -0.1729 GWA = +1.1867\r\n",
       "T00 ERR ...   Level =   16 DFT = +1.7120 VXC = -0.3559 S-X = -0.1045 S-C = -0.0297 GWA = +1.9337\r\n",
-      "T00 ERR ... 2023-8-25 5:24:37 Calculated offdiagonal part of Sigma  \r\n",
-      "T00 ERR ... 2023-8-25 5:24:37 Full quasiparticle Hamiltonian  \r\n",
+      "T00 ERR ... 2023-9-1 5:22:26 Calculated offdiagonal part of Sigma  \r\n",
+      "T00 ERR ... 2023-9-1 5:22:26 Full quasiparticle Hamiltonian  \r\n",
       "T00 ERR ...   ====== Diagonalized quasiparticle energies (Hartree) ====== \r\n",
       "T00 ERR ...   Level =    0 PQP = -10.550701 DQP = -10.550886 \r\n",
       "T00 ERR ...   Level =    1 PQP = -0.824221 DQP = -0.824634 \r\n",
@@ -13917,23 +13917,23 @@
       "T00 ERR ...   Level =   14 PQP = +1.185321 DQP = +1.191196 \r\n",
       "T00 ERR ...   Level =   15 PQP = +1.186715 DQP = +1.289759 \r\n",
       "T00 ERR ...   Level =   16 PQP = +1.933716 DQP = +1.947538 \r\n",
-      "T00 ERR ... 2023-8-25 5:24:37 Diagonalized QP Hamiltonian  \r\n",
-      "T00 ERR ... 2023-8-25 5:24:37 GW calculation took 0.202862964 seconds.\r\n",
-      "T00 ERR ... 2023-8-25 5:24:37 Setup Full triplet hamiltonian \r\n",
-      "T00 ERR ... 2023-8-25 5:24:37 Davidson Solver using 2 threads.\r\n",
-      "T00 ERR ... 2023-8-25 5:24:37 Tolerance : 0.0001\r\n",
-      "T00 ERR ... 2023-8-25 5:24:37 DPR Correction\r\n",
-      "T00 ERR ... 2023-8-25 5:24:37 Matrix size : 120x120\r\n",
-      "T00 ERR ... 2023-8-25 5:24:37 iter\tSearch Space\tNorm\r\n",
-      "T00 ERR ... 2023-8-25 5:24:37    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:24:37    1           35 \t 1.45e-02 \t  0.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:24:37    2           50 \t 8.75e-04 \t 10.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:24:37    3           62 \t 3.03e-05 \t 100.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:24:37 Davidson converged after 3 iterations.\r\n",
-      "T00 ERR ... 2023-8-25 5:24:37-----------------------------------\r\n",
-      "T00 ERR ... 2023-8-25 5:24:37- Davidson ran for 0.0117092secs.\r\n",
-      "T00 ERR ... 2023-8-25 5:24:37-----------------------------------\r\n",
-      "T00 ERR ... 2023-8-25 5:24:37 Solved BSE for triplets \r\n",
+      "T00 ERR ... 2023-9-1 5:22:26 Diagonalized QP Hamiltonian  \r\n",
+      "T00 ERR ... 2023-9-1 5:22:26 GW calculation took 0.188732717 seconds.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:26 Setup Full triplet hamiltonian \r\n",
+      "T00 ERR ... 2023-9-1 5:22:26 Davidson Solver using 2 threads.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:26 Tolerance : 0.0001\r\n",
+      "T00 ERR ... 2023-9-1 5:22:26 DPR Correction\r\n",
+      "T00 ERR ... 2023-9-1 5:22:26 Matrix size : 120x120\r\n",
+      "T00 ERR ... 2023-9-1 5:22:26 iter\tSearch Space\tNorm\r\n",
+      "T00 ERR ... 2023-9-1 5:22:26    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:22:26    1           35 \t 1.45e-02 \t  0.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:22:26    2           50 \t 8.75e-04 \t 10.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:22:26    3           62 \t 3.03e-05 \t 100.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:22:26 Davidson converged after 3 iterations.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:26-----------------------------------\r\n",
+      "T00 ERR ... 2023-9-1 5:22:26- Davidson ran for 0.014831017secs.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:26-----------------------------------\r\n",
+      "T00 ERR ... 2023-9-1 5:22:26 Solved BSE for triplets \r\n",
       "T00 ERR ...   ====== triplet energies (eV) ====== \r\n",
       "T00 ERR ...   T =    1 Omega = +11.619603174146 eV  lamdba = +106.72 nm <FT> = +22.8814 <K_d> = -11.2618\r\n",
       "T00 ERR ...    \r\n",
@@ -13957,21 +13957,21 @@
       "T00 ERR ...   T =   10 Omega = +14.358765186901 eV  lamdba = +86.36 nm <FT> = +22.8525 <K_d> = -8.4937\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+2    : 59.5%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ... 2023-8-25 5:24:37 Setup Full singlet hamiltonian \r\n",
-      "T00 ERR ... 2023-8-25 5:24:37 Davidson Solver using 2 threads.\r\n",
-      "T00 ERR ... 2023-8-25 5:24:37 Tolerance : 0.0001\r\n",
-      "T00 ERR ... 2023-8-25 5:24:37 DPR Correction\r\n",
-      "T00 ERR ... 2023-8-25 5:24:37 Matrix size : 120x120\r\n",
-      "T00 ERR ... 2023-8-25 5:24:37 iter\tSearch Space\tNorm\r\n",
-      "T00 ERR ... 2023-8-25 5:24:37    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:24:37    1           35 \t 1.29e-02 \t  0.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:24:37    2           50 \t 9.29e-04 \t 40.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:24:37    3           61 \t 3.27e-05 \t 100.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:24:37 Davidson converged after 3 iterations.\r\n",
-      "T00 ERR ... 2023-8-25 5:24:37-----------------------------------\r\n",
-      "T00 ERR ... 2023-8-25 5:24:37- Davidson ran for 0.012476313secs.\r\n",
-      "T00 ERR ... 2023-8-25 5:24:37-----------------------------------\r\n",
-      "T00 ERR ... 2023-8-25 5:24:37 Solved BSE for singlets \r\n",
+      "T00 ERR ... 2023-9-1 5:22:26 Setup Full singlet hamiltonian \r\n",
+      "T00 ERR ... 2023-9-1 5:22:26 Davidson Solver using 2 threads.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:26 Tolerance : 0.0001\r\n",
+      "T00 ERR ... 2023-9-1 5:22:26 DPR Correction\r\n",
+      "T00 ERR ... 2023-9-1 5:22:26 Matrix size : 120x120\r\n",
+      "T00 ERR ... 2023-9-1 5:22:26 iter\tSearch Space\tNorm\r\n",
+      "T00 ERR ... 2023-9-1 5:22:26    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:22:26    1           35 \t 1.29e-02 \t  0.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:22:26    2           50 \t 9.29e-04 \t 40.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:22:26    3           61 \t 3.27e-05 \t 100.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:22:26 Davidson converged after 3 iterations.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:26-----------------------------------\r\n",
+      "T00 ERR ... 2023-9-1 5:22:26- Davidson ran for 0.012638315secs.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:26-----------------------------------\r\n",
+      "T00 ERR ... 2023-9-1 5:22:26 Solved BSE for singlets \r\n",
       "T00 ERR ...   ====== singlet energies (eV) ====== \r\n",
       "T00 ERR ...   S =    1 Omega = +13.853532391813 eV  lamdba = +89.51 nm <FT> = +21.2270 <K_x> = +1.0021 <K_d> = -8.3756\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.5199 dy = +0.4558 dz = -0.3451 |d|^2 = +0.5971 f = +0.2027\r\n",
@@ -13989,15 +13989,15 @@
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1529 dy = -0.0502 dz = +0.0252 |d|^2 = +0.0265 f = +0.0095\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+1    : 72.1%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =    5 Omega = +14.603053905139 eV  lamdba = +84.91 nm <FT> = +22.7986 <K_x> = +0.2993 <K_d> = -8.4949\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0385 dy = +0.1014 dz = +0.1684 |d|^2 = +0.0401 f = +0.0144\r\n",
+      "T00 ERR ...   S =    5 Omega = +14.603053905138 eV  lamdba = +84.91 nm <FT> = +22.7986 <K_x> = +0.2993 <K_d> = -8.4949\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0385 dy = -0.1014 dz = -0.1684 |d|^2 = +0.0401 f = +0.0144\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+1    : 56.7%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    6 Omega = +14.628354968692 eV  lamdba = +84.77 nm <FT> = +22.8413 <K_x> = +0.2732 <K_d> = -8.4861\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0961 dy = -0.0026 dz = +0.0759 |d|^2 = +0.0150 f = +0.0054\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0961 dy = +0.0026 dz = -0.0759 |d|^2 = +0.0150 f = +0.0054\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+2    : 55.6%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =    7 Omega = +14.982533297411 eV  lamdba = +82.76 nm <FT> = +22.8486 <K_x> = +0.7042 <K_d> = -8.5702\r\n",
+      "T00 ERR ...   S =    7 Omega = +14.982533297410 eV  lamdba = +82.76 nm <FT> = +22.8486 <K_x> = +0.7042 <K_d> = -8.5702\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0429 dy = -0.0570 dz = -0.0722 |d|^2 = +0.0103 f = +0.0038\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    8 Omega = +15.000944926913 eV  lamdba = +82.66 nm <FT> = +22.8816 <K_x> = +0.6835 <K_d> = -8.5641\r\n",
@@ -14008,45 +14008,45 @@
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.9382 dy = +0.8768 dz = -0.5418 |d|^2 = +1.9427 f = +0.7616\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+1    : 58.4%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   10 Omega = +16.029823152366 eV  lamdba = +77.36 nm <FT> = +23.2244 <K_x> = +2.2960 <K_d> = -9.4906\r\n",
+      "T00 ERR ...   S =   10 Omega = +16.029823152365 eV  lamdba = +77.36 nm <FT> = +23.2244 <K_x> = +2.2960 <K_d> = -9.4906\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.6285 dy = -1.1253 dz = -0.6377 |d|^2 = +2.0680 f = +0.8121\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:37 BSE calculation took 0.027269166 seconds.\r\n",
-      "T00 ERR ... 2023-8-25 5:24:37 GWBSE calculation finished \r\n",
+      "T00 ERR ... 2023-9-1 5:22:26 BSE calculation took 0.031290736 seconds.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:26 GWBSE calculation finished \r\n",
       "T00 ERR ... Next State is: s1\r\n",
-      "T00 ERR ... 2023-8-25 5:24:37 Evaluating polarregion 1\r\n",
-      "T00 ERR ... 2023-8-25 5:24:37 Evaluating interaction between polarregion 1 and qmregion 0\r\n",
+      "T00 ERR ... 2023-9-1 5:22:26 Evaluating polarregion 1\r\n",
+      "T00 ERR ... 2023-9-1 5:22:26 Evaluating interaction between polarregion 1 and qmregion 0\r\n",
       "T00 ERR ... Next State is: s1\r\n",
-      "T00 ERR ... 2023-8-25 5:24:37 Evaluating interaction between polarregion 1 and staticregion 2\r\n",
-      "T00 ERR ... 2023-8-25 5:24:37 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n",
-      "T00 ERR ... 2023-8-25 5:24:37 CG: #iterations: 6, estimated error: 2.17453665035e-05\r\n",
+      "T00 ERR ... 2023-9-1 5:22:27 Evaluating interaction between polarregion 1 and staticregion 2\r\n",
+      "T00 ERR ... 2023-9-1 5:22:27 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:27 CG: #iterations: 6, estimated error: 2.17453665036e-05\r\n",
       "T00 ERR ...   Total static energy [hrt]= 0.0009102654542\r\n",
       "T00 ERR ...   Total polar energy [hrt]= 0.0005315652092\r\n",
       "T00 ERR ...  Total energy [hrt]= 0.001441830663\r\n",
-      "T00 ERR ... 2023-8-25 5:24:37 Evaluating staticregion 2\r\n",
-      "T00 ERR ... 2023-8-25 5:24:37 Writing checkpoint to checkpoint_iter_2.hdf5\r\n",
+      "T00 ERR ... 2023-9-1 5:22:27 Evaluating staticregion 2\r\n",
+      "T00 ERR ... 2023-9-1 5:22:27 Writing checkpoint to checkpoint_iter_2.hdf5\r\n",
       "T00 ERR ...  Region:qmregion 0 is not converged deltaE=0.009162925927 RMS Dmat=0.03746356495 MaxDmat=0.1802321855\r\n",
-      "T00 ERR ... 2023-8-25 5:24:38 Region:polarregion 1 is not converged deltaE=0.0004121748193\r\n",
-      "T00 ERR ... 2023-8-25 5:24:38 --Total Energy all regions -39.72152455\r\n",
-      "T00 ERR ... 2023-8-25 5:24:38 --Inter Region SCF Iteration 3 of 50\r\n",
-      "T00 ERR ... 2023-8-25 5:24:38 Evaluating qmregion 0\r\n",
-      "T00 ERR ... 2023-8-25 5:24:38 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
-      "T00 ERR ... 2023-8-25 5:24:38 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
+      "T00 ERR ... 2023-9-1 5:22:27 Region:polarregion 1 is not converged deltaE=0.0004121748193\r\n",
+      "T00 ERR ... 2023-9-1 5:22:27 --Total Energy all regions -39.72152455\r\n",
+      "T00 ERR ... 2023-9-1 5:22:27 --Inter Region SCF Iteration 3 of 50\r\n",
+      "T00 ERR ... 2023-9-1 5:22:27 Evaluating qmregion 0\r\n",
+      "T00 ERR ... 2023-9-1 5:22:27 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
+      "T00 ERR ... 2023-9-1 5:22:27 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
       "T00 ERR ... Running DFT calculation\r\n",
-      "T00 ERR ... 2023-8-25 5:24:38 Using 2 threads\r\n",
-      "T00 ERR ... 2023-8-25 5:24:38 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2023-9-1 5:22:27 Using 2 threads\r\n",
+      "T00 ERR ... 2023-9-1 5:22:27 Using native Eigen implementation, no BLAS overload \r\n",
       "T00 ERR ...  Molecule Coordinates [A] \r\n",
       "T00 ERR ...   C   +30.3000 +1.2704 +5.5205\r\n",
       "T00 ERR ...   H   +31.2392 +1.4802 +6.0301\r\n",
       "T00 ERR ...   H   +30.4910 +0.6554 +4.6433\r\n",
       "T00 ERR ...   H   +29.8500 +2.2100 +5.2100\r\n",
       "T00 ERR ...   H   +29.6200 +0.7500 +6.2000\r\n",
-      "T00 ERR ... 2023-8-25 5:24:38 Loaded DFT Basis Set 3-21G with 17 functions\r\n",
-      "T00 ERR ... 2023-8-25 5:24:38 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
-      "T00 ERR ... 2023-8-25 5:24:38 Total number of electrons: 10\r\n",
-      "T00 ERR ... 2023-8-25 5:24:38 Smallest value of AOOverlap matrix is 0.03364074275\r\n",
-      "T00 ERR ... 2023-8-25 5:24:38 Removed 0 basisfunction from inverse overlap matrix\r\n",
-      "T00 ERR ... 2023-8-25 5:24:38 Convergence Options:\r\n",
+      "T00 ERR ... 2023-9-1 5:22:27 Loaded DFT Basis Set 3-21G with 17 functions\r\n",
+      "T00 ERR ... 2023-9-1 5:22:27 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
+      "T00 ERR ... 2023-9-1 5:22:27 Total number of electrons: 10\r\n",
+      "T00 ERR ... 2023-9-1 5:22:27 Smallest value of AOOverlap matrix is 0.03364074275\r\n",
+      "T00 ERR ... 2023-9-1 5:22:27 Removed 0 basisfunction from inverse overlap matrix\r\n",
+      "T00 ERR ... 2023-9-1 5:22:27 Convergence Options:\r\n",
       "T00 ERR ... \t\t Delta E [Ha]: 1e-07\r\n",
       "T00 ERR ... \t\t DIIS max error: 1e-07\r\n",
       "T00 ERR ... \t\t DIIS histlength: 20\r\n",
@@ -14056,10 +14056,10 @@
       "T00 ERR ... \t\t Levelshift[Ha]: 0\r\n",
       "T00 ERR ... \t\t Levelshift end: 0.2\r\n",
       "T00 ERR ... \t\t Mixing Parameter alpha: 0.7\r\n",
-      "T00 ERR ... 2023-8-25 5:24:38 Setup invariant parts of Electron Repulsion integrals \r\n",
-      "T00 ERR ... 2023-8-25 5:24:38 Constructed independent particle hamiltonian \r\n",
-      "T00 ERR ... 2023-8-25 5:24:38 Nuclear Repulsion Energy is 13.4434088\r\n",
-      "T00 ERR ... 2023-8-25 5:24:38 1350 External sites\r\n",
+      "T00 ERR ... 2023-9-1 5:22:27 Setup invariant parts of Electron Repulsion integrals \r\n",
+      "T00 ERR ... 2023-9-1 5:22:27 Constructed independent particle hamiltonian \r\n",
+      "T00 ERR ... 2023-9-1 5:22:27 Nuclear Repulsion Energy is 13.4434088\r\n",
+      "T00 ERR ... 2023-9-1 5:22:27 1350 External sites\r\n",
       "T00 ERR ...  Name      Coordinates[a0]     charge[e]         dipole[e*a0]    \r\n",
       "T00 ERR ...   C   +63.8902 +7.9543 +11.0171   -0.3282   +0.0076 -0.0006 -0.0060\r\n",
       "T00 ERR ...   H   +62.3892 +6.5470 +10.9796   +0.0824   +0.0078 +0.0004 +0.0004\r\n",
@@ -14113,78 +14113,78 @@
       "T00 ERR ...   H   +63.3627 +17.1020 +18.3492   +0.0819   -0.0013 -0.0006 +0.0013\r\n",
       "T00 ERR ...               ... (1300 sites not displayed)\r\n",
       "\r\n",
-      "T00 ERR ... 2023-8-25 5:24:38 Filled DFT external multipole potential matrix\r\n",
-      "T00 ERR ... 2023-8-25 5:24:38 Nuclei-external site interaction energy 0.0204347161\r\n",
-      "T00 ERR ... 2023-8-25 5:24:38 Using hybrid functional with alpha=0.25\r\n",
-      "T00 ERR ... 2023-8-25 5:24:38 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
-      "T00 ERR ... 2023-8-25 5:24:38 Setup Initial Guess using: atom\r\n",
-      "T00 ERR ... 2023-8-25 5:24:38 Calculating atom density for Cadding at \r\n",
+      "T00 ERR ... 2023-9-1 5:22:27 Filled DFT external multipole potential matrix\r\n",
+      "T00 ERR ... 2023-9-1 5:22:27 Nuclei-external site interaction energy 0.0204347161\r\n",
+      "T00 ERR ... 2023-9-1 5:22:27 Using hybrid functional with alpha=0.25\r\n",
+      "T00 ERR ... 2023-9-1 5:22:27 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
+      "T00 ERR ... 2023-9-1 5:22:27 Setup Initial Guess using: atom\r\n",
+      "T00 ERR ... 2023-9-1 5:22:27 Calculating atom density for Cadding at \r\n",
       " position\r\n",
       "\r\n",
-      "T00 ERR ... 2023-8-25 5:24:39 Calculating atom density for Hadding at \r\n",
+      "T00 ERR ... 2023-9-1 5:22:28 Calculating atom density for Hadding at \r\n",
       " position\r\n",
       "\r\n",
-      "T00 ERR ... 2023-8-25 5:24:39 STARTING SCF cycle\r\n",
+      "T00 ERR ... 2023-9-1 5:22:28 STARTING SCF cycle\r\n",
       "T00 ERR ...  --------------------------------------------------------------------------\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:39 Iteration 1 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:39 Total Energy -40.1461104361\r\n",
-      "T00 ERR ... 2023-8-25 5:24:39 DIIs error 0.219657090107\r\n",
-      "T00 ERR ... 2023-8-25 5:24:39 Delta Etot 0\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:39 Iteration 2 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:39 Total Energy -40.1820291538\r\n",
-      "T00 ERR ... 2023-8-25 5:24:39 DIIs error 0.128764191557\r\n",
-      "T00 ERR ... 2023-8-25 5:24:39 Delta Etot -0.0359187177227\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:39 Iteration 3 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:39 Total Energy -40.1985034856\r\n",
-      "T00 ERR ... 2023-8-25 5:24:39 DIIs error 0.0793380177009\r\n",
-      "T00 ERR ... 2023-8-25 5:24:39 Delta Etot -0.016474331752\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:39 Iteration 4 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:39 Total Energy -40.2291644176\r\n",
-      "T00 ERR ... 2023-8-25 5:24:39 DIIs error 0.0296232169398\r\n",
-      "T00 ERR ... 2023-8-25 5:24:39 Delta Etot -0.0306609320061\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:39 Iteration 5 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:40 Total Energy -40.2290565164\r\n",
-      "T00 ERR ... 2023-8-25 5:24:40 DIIs error 0.0312032228138\r\n",
-      "T00 ERR ... 2023-8-25 5:24:40 Delta Etot 0.000107901128757\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:40 Iteration 6 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:40 Total Energy -40.2314078768\r\n",
-      "T00 ERR ... 2023-8-25 5:24:40 DIIs error 0.000319032567282\r\n",
-      "T00 ERR ... 2023-8-25 5:24:40 Delta Etot -0.00235136040767\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:40 Iteration 7 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:40 Total Energy -40.2314081318\r\n",
-      "T00 ERR ... 2023-8-25 5:24:40 DIIs error 2.06134472025e-05\r\n",
-      "T00 ERR ... 2023-8-25 5:24:40 Delta Etot -2.54969258151e-07\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:40 Iteration 8 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:40 Total Energy -40.2314081321\r\n",
-      "T00 ERR ... 2023-8-25 5:24:40 DIIs error 1.08375740526e-05\r\n",
-      "T00 ERR ... 2023-8-25 5:24:40 Delta Etot -2.48583376106e-10\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:40 Iteration 9 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:40 Total Energy -40.2314081325\r\n",
-      "T00 ERR ... 2023-8-25 5:24:40 DIIs error 3.25965791899e-06\r\n",
-      "T00 ERR ... 2023-8-25 5:24:40 Delta Etot -3.98792110445e-10\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:40 Iteration 10 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:40 Total Energy -40.2314081325\r\n",
-      "T00 ERR ... 2023-8-25 5:24:40 DIIs error 8.88688305561e-07\r\n",
-      "T00 ERR ... 2023-8-25 5:24:40 Delta Etot -3.90869558942e-11\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:40 Iteration 11 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:40 Total Energy -40.2314081325\r\n",
-      "T00 ERR ... 2023-8-25 5:24:40 DIIs error 1.37597066021e-09\r\n",
-      "T00 ERR ... 2023-8-25 5:24:40 Delta Etot -2.84217094304e-12\r\n",
-      "T00 ERR ... 2023-8-25 5:24:40 Total Energy has converged to -2.84217094e-12[Ha] after 11 iterations. DIIS error is converged up to 1.37597066e-09\r\n",
-      "T00 ERR ... 2023-8-25 5:24:40 Final Single Point Energy -40.2314081325 Ha\r\n",
-      "T00 ERR ... 2023-8-25 5:24:40 Final Local Exc contribution -5.18429843973 Ha\r\n",
-      "T00 ERR ... 2023-8-25 5:24:40 Final Non Local Ex contribution -1.63926687355 Ha\r\n",
+      "T00 ERR ... 2023-9-1 5:22:28 Iteration 1 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:29 Total Energy -40.1461104361\r\n",
+      "T00 ERR ... 2023-9-1 5:22:29 DIIs error 0.219657090107\r\n",
+      "T00 ERR ... 2023-9-1 5:22:29 Delta Etot 0\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:29 Iteration 2 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:29 Total Energy -40.1820291538\r\n",
+      "T00 ERR ... 2023-9-1 5:22:29 DIIs error 0.128764191557\r\n",
+      "T00 ERR ... 2023-9-1 5:22:29 Delta Etot -0.0359187177227\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:29 Iteration 3 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:29 Total Energy -40.1985034856\r\n",
+      "T00 ERR ... 2023-9-1 5:22:29 DIIs error 0.0793380177009\r\n",
+      "T00 ERR ... 2023-9-1 5:22:29 Delta Etot -0.016474331752\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:29 Iteration 4 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:29 Total Energy -40.2291644176\r\n",
+      "T00 ERR ... 2023-9-1 5:22:29 DIIs error 0.0296232169398\r\n",
+      "T00 ERR ... 2023-9-1 5:22:29 Delta Etot -0.0306609320061\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:29 Iteration 5 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:29 Total Energy -40.2290565164\r\n",
+      "T00 ERR ... 2023-9-1 5:22:29 DIIs error 0.0312032228138\r\n",
+      "T00 ERR ... 2023-9-1 5:22:29 Delta Etot 0.000107901128757\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:29 Iteration 6 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:29 Total Energy -40.2314078768\r\n",
+      "T00 ERR ... 2023-9-1 5:22:29 DIIs error 0.000319032567245\r\n",
+      "T00 ERR ... 2023-9-1 5:22:29 Delta Etot -0.00235136040772\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:29 Iteration 7 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:29 Total Energy -40.2314081318\r\n",
+      "T00 ERR ... 2023-9-1 5:22:29 DIIs error 2.06134471949e-05\r\n",
+      "T00 ERR ... 2023-9-1 5:22:29 Delta Etot -2.54969258151e-07\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:29 Iteration 8 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:29 Total Energy -40.2314081321\r\n",
+      "T00 ERR ... 2023-9-1 5:22:29 DIIs error 1.08375740238e-05\r\n",
+      "T00 ERR ... 2023-9-1 5:22:29 Delta Etot -2.48569165251e-10\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:29 Iteration 9 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:29 Total Energy -40.2314081325\r\n",
+      "T00 ERR ... 2023-9-1 5:22:29 DIIs error 3.25965789253e-06\r\n",
+      "T00 ERR ... 2023-9-1 5:22:29 Delta Etot -3.98777899591e-10\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:29 Iteration 10 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:30 Total Energy -40.2314081325\r\n",
+      "T00 ERR ... 2023-9-1 5:22:30 DIIs error 8.88688251585e-07\r\n",
+      "T00 ERR ... 2023-9-1 5:22:30 Delta Etot -3.90798504668e-11\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:30 Iteration 11 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:30 Total Energy -40.2314081325\r\n",
+      "T00 ERR ... 2023-9-1 5:22:30 DIIs error 1.37597920877e-09\r\n",
+      "T00 ERR ... 2023-9-1 5:22:30 Delta Etot -2.87769807983e-12\r\n",
+      "T00 ERR ... 2023-9-1 5:22:30 Total Energy has converged to -2.87769808e-12[Ha] after 11 iterations. DIIS error is converged up to 1.37597921e-09\r\n",
+      "T00 ERR ... 2023-9-1 5:22:30 Final Single Point Energy -40.2314081325 Ha\r\n",
+      "T00 ERR ... 2023-9-1 5:22:30 Final Local Exc contribution -5.18429843973 Ha\r\n",
+      "T00 ERR ... 2023-9-1 5:22:30 Final Non Local Ex contribution -1.63926687355 Ha\r\n",
       "T00 ERR ...   Orbital energies: \r\n",
       "T00 ERR ...   index occupation energy(Hartree) \r\n",
       "T00 ERR ...      0      2   -10.1479923570\r\n",
@@ -14204,17 +14204,17 @@
       "T00 ERR ...     14      0   +1.0901107966\r\n",
       "T00 ERR ...     15      0   +1.0920241228\r\n",
       "T00 ERR ...     16      0   +1.7120593565\r\n",
-      "T00 ERR ... 2023-8-25 5:24:40 Electric Dipole is[e*bohr]:\r\n",
+      "T00 ERR ... 2023-9-1 5:22:30 Electric Dipole is[e*bohr]:\r\n",
       "\t\t dx=0.0150025182632\r\n",
       "\t\t dy=0.0336860379671\r\n",
       "\t\t dz=-0.0134526153688\r\n",
       "T00 ERR ... Writing result to temp.orb\r\n",
-      "T00 ERR ... 2023-8-25 5:24:40 DFT calculation took 2.77707779 seconds.\r\n",
-      "T00 ERR ... 2023-8-25 5:24:40 RPA level range [0:16]\r\n",
-      "T00 ERR ... 2023-8-25 5:24:40 GW  level range [0:16]\r\n",
-      "T00 ERR ... 2023-8-25 5:24:40 BSE level range occ[0:4]  virt[5:16]\r\n",
+      "T00 ERR ... 2023-9-1 5:22:30 DFT calculation took 2.646870154 seconds.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:30 RPA level range [0:16]\r\n",
+      "T00 ERR ... 2023-9-1 5:22:30 GW  level range [0:16]\r\n",
+      "T00 ERR ... 2023-9-1 5:22:30 BSE level range occ[0:4]  virt[5:16]\r\n",
       "T00 ERR ...  BSE type: full\r\n",
-      "T00 ERR ... 2023-8-25 5:24:40 BSE Hamiltonian has size 120x120\r\n",
+      "T00 ERR ... 2023-9-1 5:22:30 BSE Hamiltonian has size 120x120\r\n",
       "T00 ERR ...  BSE without Hqp offdiagonal elements\r\n",
       "T00 ERR ...  Running GW as: G0W0\r\n",
       "T00 ERR ...  qp_sc_limit [Hartree]: 1e-05\r\n",
@@ -14229,26 +14229,26 @@
       "T00 ERR ...  QP solver: grid\r\n",
       "T00 ERR ...  QP grid steps: 1001\r\n",
       "T00 ERR ...  QP grid spacing: 0.001\r\n",
-      "T00 ERR ... 2023-8-25 5:24:40 Using 2 threads\r\n",
-      "T00 ERR ... 2023-8-25 5:24:40 Using native Eigen implementation, no BLAS overload \r\n",
-      "T00 ERR ... 2023-8-25 5:24:40 Molecule Coordinates [A] \r\n",
+      "T00 ERR ... 2023-9-1 5:22:30 Using 2 threads\r\n",
+      "T00 ERR ... 2023-9-1 5:22:30 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2023-9-1 5:22:30 Molecule Coordinates [A] \r\n",
       "T00 ERR ...     0    C   30.3000 1.2704 5.5205\r\n",
       "T00 ERR ...     1    H   31.2392 1.4802 6.0301\r\n",
       "T00 ERR ...     2    H   30.4910 0.6554 4.6433\r\n",
       "T00 ERR ...     3    H   29.8500 2.2100 5.2100\r\n",
       "T00 ERR ...     4    H   29.6200 0.7500 6.2000\r\n",
-      "T00 ERR ... 2023-8-25 5:24:40 DFT data was created by xtp\r\n",
-      "T00 ERR ... 2023-8-25 5:24:40 Loaded DFT Basis Set 3-21G\r\n",
-      "T00 ERR ... 2023-8-25 5:24:40 Filled DFT Basis of size 17\r\n",
-      "T00 ERR ... 2023-8-25 5:24:40 Loaded Auxbasis Set aux-def2-svp\r\n",
-      "T00 ERR ... 2023-8-25 5:24:40 Filled Auxbasis of size 104\r\n",
-      "T00 ERR ... 2023-8-25 5:24:40 Calculating Mmn_beta (3-center-repulsion x orbitals)  \r\n",
-      "T00 ERR ... 2023-8-25 5:24:40 Calculated Mmn_beta (3-center-repulsion x orbitals)  \r\n",
-      "T00 ERR ... 2023-8-25 5:24:40 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH\r\n",
-      "T00 ERR ... 2023-8-25 5:24:41 Set hybrid exchange factor: 0.25\r\n",
-      "T00 ERR ... 2023-8-25 5:24:41 Calculated exchange-correlation expectation values \r\n",
-      "T00 ERR ... 2023-8-25 5:24:41 Calculated Hartree exchange contribution\r\n",
-      "T00 ERR ... 2023-8-25 5:24:41 Scissor shifting DFT energies by: 0 Hrt\r\n",
+      "T00 ERR ... 2023-9-1 5:22:30 DFT data was created by xtp\r\n",
+      "T00 ERR ... 2023-9-1 5:22:30 Loaded DFT Basis Set 3-21G\r\n",
+      "T00 ERR ... 2023-9-1 5:22:30 Filled DFT Basis of size 17\r\n",
+      "T00 ERR ... 2023-9-1 5:22:30 Loaded Auxbasis Set aux-def2-svp\r\n",
+      "T00 ERR ... 2023-9-1 5:22:30 Filled Auxbasis of size 104\r\n",
+      "T00 ERR ... 2023-9-1 5:22:30 Calculating Mmn_beta (3-center-repulsion x orbitals)  \r\n",
+      "T00 ERR ... 2023-9-1 5:22:30 Calculated Mmn_beta (3-center-repulsion x orbitals)  \r\n",
+      "T00 ERR ... 2023-9-1 5:22:30 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH\r\n",
+      "T00 ERR ... 2023-9-1 5:22:30 Set hybrid exchange factor: 0.25\r\n",
+      "T00 ERR ... 2023-9-1 5:22:30 Calculated exchange-correlation expectation values \r\n",
+      "T00 ERR ... 2023-9-1 5:22:30 Calculated Hartree exchange contribution\r\n",
+      "T00 ERR ... 2023-9-1 5:22:30 Scissor shifting DFT energies by: 0 Hrt\r\n",
       "T00 ERR ...   ====== Perturbative quasiparticle energies (Hartree) ====== \r\n",
       "T00 ERR ...    DeltaHLGap = +0.215481 Hartree\r\n",
       "T00 ERR ...   Level =    0 DFT = -10.1480 VXC = -1.7031 S-X = -2.6689 S-C = +0.5631 GWA = -10.5506\r\n",
@@ -14268,8 +14268,8 @@
       "T00 ERR ...   Level =   14 DFT = +1.0901 VXC = -0.3954 S-X = -0.1271 S-C = -0.1730 GWA = +1.1855\r\n",
       "T00 ERR ...   Level =   15 DFT = +1.0920 VXC = -0.3947 S-X = -0.1268 S-C = -0.1728 GWA = +1.1871\r\n",
       "T00 ERR ...   Level =   16 DFT = +1.7121 VXC = -0.3559 S-X = -0.1045 S-C = -0.0297 GWA = +1.9338\r\n",
-      "T00 ERR ... 2023-8-25 5:24:41 Calculated offdiagonal part of Sigma  \r\n",
-      "T00 ERR ... 2023-8-25 5:24:41 Full quasiparticle Hamiltonian  \r\n",
+      "T00 ERR ... 2023-9-1 5:22:30 Calculated offdiagonal part of Sigma  \r\n",
+      "T00 ERR ... 2023-9-1 5:22:30 Full quasiparticle Hamiltonian  \r\n",
       "T00 ERR ...   ====== Diagonalized quasiparticle energies (Hartree) ====== \r\n",
       "T00 ERR ...   Level =    0 PQP = -10.550643 DQP = -10.550828 \r\n",
       "T00 ERR ...   Level =    1 PQP = -0.824156 DQP = -0.824587 \r\n",
@@ -14288,23 +14288,23 @@
       "T00 ERR ...   Level =   14 PQP = +1.185456 DQP = +1.191534 \r\n",
       "T00 ERR ...   Level =   15 PQP = +1.187121 DQP = +1.289775 \r\n",
       "T00 ERR ...   Level =   16 PQP = +1.933756 DQP = +1.947586 \r\n",
-      "T00 ERR ... 2023-8-25 5:24:41 Diagonalized QP Hamiltonian  \r\n",
-      "T00 ERR ... 2023-8-25 5:24:41 GW calculation took 0.221636991 seconds.\r\n",
-      "T00 ERR ... 2023-8-25 5:24:41 Setup Full triplet hamiltonian \r\n",
-      "T00 ERR ... 2023-8-25 5:24:41 Davidson Solver using 2 threads.\r\n",
-      "T00 ERR ... 2023-8-25 5:24:41 Tolerance : 0.0001\r\n",
-      "T00 ERR ... 2023-8-25 5:24:41 DPR Correction\r\n",
-      "T00 ERR ... 2023-8-25 5:24:41 Matrix size : 120x120\r\n",
-      "T00 ERR ... 2023-8-25 5:24:41 iter\tSearch Space\tNorm\r\n",
-      "T00 ERR ... 2023-8-25 5:24:41    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:24:41    1           35 \t 1.43e-02 \t  0.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:24:41    2           50 \t 8.71e-04 \t 10.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:24:41    3           62 \t 2.86e-05 \t 100.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:24:41 Davidson converged after 3 iterations.\r\n",
-      "T00 ERR ... 2023-8-25 5:24:41-----------------------------------\r\n",
-      "T00 ERR ... 2023-8-25 5:24:41- Davidson ran for 0.011820922secs.\r\n",
-      "T00 ERR ... 2023-8-25 5:24:41-----------------------------------\r\n",
-      "T00 ERR ... 2023-8-25 5:24:41 Solved BSE for triplets \r\n",
+      "T00 ERR ... 2023-9-1 5:22:30 Diagonalized QP Hamiltonian  \r\n",
+      "T00 ERR ... 2023-9-1 5:22:30 GW calculation took 0.191342724 seconds.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:30 Setup Full triplet hamiltonian \r\n",
+      "T00 ERR ... 2023-9-1 5:22:30 Davidson Solver using 2 threads.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:30 Tolerance : 0.0001\r\n",
+      "T00 ERR ... 2023-9-1 5:22:30 DPR Correction\r\n",
+      "T00 ERR ... 2023-9-1 5:22:30 Matrix size : 120x120\r\n",
+      "T00 ERR ... 2023-9-1 5:22:30 iter\tSearch Space\tNorm\r\n",
+      "T00 ERR ... 2023-9-1 5:22:30    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:22:30    1           35 \t 1.43e-02 \t  0.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:22:30    2           50 \t 8.71e-04 \t 10.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:22:30    3           62 \t 2.86e-05 \t 100.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:22:30 Davidson converged after 3 iterations.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:30-----------------------------------\r\n",
+      "T00 ERR ... 2023-9-1 5:22:30- Davidson ran for 0.012654215secs.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:30-----------------------------------\r\n",
+      "T00 ERR ... 2023-9-1 5:22:30 Solved BSE for triplets \r\n",
       "T00 ERR ...   ====== triplet energies (eV) ====== \r\n",
       "T00 ERR ...   T =    1 Omega = +11.603127102382 eV  lamdba = +106.87 nm <FT> = +22.8275 <K_d> = -11.2244\r\n",
       "T00 ERR ...    \r\n",
@@ -14314,7 +14314,7 @@
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =    4 Omega = +11.874668606378 eV  lamdba = +104.42 nm <FT> = +22.4735 <K_d> = -10.5988\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =    5 Omega = +13.667861989887 eV  lamdba = +90.72 nm <FT> = +22.2529 <K_d> = -8.5851\r\n",
+      "T00 ERR ...   T =    5 Omega = +13.667861989886 eV  lamdba = +90.72 nm <FT> = +22.2529 <K_d> = -8.5851\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =    6 Omega = +13.763161924050 eV  lamdba = +90.10 nm <FT> = +22.3021 <K_d> = -8.5389\r\n",
       "T00 ERR ...    \r\n",
@@ -14323,28 +14323,28 @@
       "T00 ERR ...   T =    8 Omega = +14.135966276687 eV  lamdba = +87.72 nm <FT> = +22.7404 <K_d> = -8.6044\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+1    : 72.1%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =    9 Omega = +14.222665296472 eV  lamdba = +87.18 nm <FT> = +22.8412 <K_d> = -8.6185\r\n",
+      "T00 ERR ...   T =    9 Omega = +14.222665296471 eV  lamdba = +87.18 nm <FT> = +22.8412 <K_d> = -8.6185\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   10 Omega = +14.366470176068 eV  lamdba = +86.31 nm <FT> = +22.8589 <K_d> = -8.4924\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+2    : 61.4%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ... 2023-8-25 5:24:41 Setup Full singlet hamiltonian \r\n",
-      "T00 ERR ... 2023-8-25 5:24:41 Davidson Solver using 2 threads.\r\n",
-      "T00 ERR ... 2023-8-25 5:24:41 Tolerance : 0.0001\r\n",
-      "T00 ERR ... 2023-8-25 5:24:41 DPR Correction\r\n",
-      "T00 ERR ... 2023-8-25 5:24:41 Matrix size : 120x120\r\n",
-      "T00 ERR ... 2023-8-25 5:24:41 iter\tSearch Space\tNorm\r\n",
-      "T00 ERR ... 2023-8-25 5:24:41    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:24:41    1           35 \t 1.29e-02 \t  0.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:24:41    2           50 \t 9.31e-04 \t 40.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:24:41    3           61 \t 3.33e-05 \t 100.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:24:41 Davidson converged after 3 iterations.\r\n",
-      "T00 ERR ... 2023-8-25 5:24:41-----------------------------------\r\n",
-      "T00 ERR ... 2023-8-25 5:24:41- Davidson ran for 0.013038135secs.\r\n",
-      "T00 ERR ... 2023-8-25 5:24:41-----------------------------------\r\n",
-      "T00 ERR ... 2023-8-25 5:24:41 Solved BSE for singlets \r\n",
+      "T00 ERR ... 2023-9-1 5:22:30 Setup Full singlet hamiltonian \r\n",
+      "T00 ERR ... 2023-9-1 5:22:30 Davidson Solver using 2 threads.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:30 Tolerance : 0.0001\r\n",
+      "T00 ERR ... 2023-9-1 5:22:30 DPR Correction\r\n",
+      "T00 ERR ... 2023-9-1 5:22:30 Matrix size : 120x120\r\n",
+      "T00 ERR ... 2023-9-1 5:22:30 iter\tSearch Space\tNorm\r\n",
+      "T00 ERR ... 2023-9-1 5:22:30    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:22:30    1           35 \t 1.29e-02 \t  0.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:22:30    2           50 \t 9.31e-04 \t 40.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:22:30    3           61 \t 3.33e-05 \t 100.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:22:30 Davidson converged after 3 iterations.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:30-----------------------------------\r\n",
+      "T00 ERR ... 2023-9-1 5:22:30- Davidson ran for 0.01757992secs.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:30-----------------------------------\r\n",
+      "T00 ERR ... 2023-9-1 5:22:30 Solved BSE for singlets \r\n",
       "T00 ERR ...   ====== singlet energies (eV) ====== \r\n",
-      "T00 ERR ...   S =    1 Omega = +13.844365793552 eV  lamdba = +89.57 nm <FT> = +21.2221 <K_x> = +0.9871 <K_d> = -8.3648\r\n",
+      "T00 ERR ...   S =    1 Omega = +13.844365793551 eV  lamdba = +89.57 nm <FT> = +21.2221 <K_x> = +0.9871 <K_d> = -8.3648\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.5242 dy = +0.4325 dz = -0.3380 |d|^2 = +0.5761 f = +0.1954\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+0    : 98.8%\r\n",
       "T00 ERR ... \r\n",
@@ -14352,7 +14352,7 @@
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.2211 dy = +0.6235 dz = +0.4776 |d|^2 = +0.6657 f = +0.2268\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+0    : 97.1%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =    3 Omega = +13.962496962032 eV  lamdba = +88.81 nm <FT> = +21.3521 <K_x> = +1.1752 <K_d> = -8.5648\r\n",
+      "T00 ERR ...   S =    3 Omega = +13.962496962031 eV  lamdba = +88.81 nm <FT> = +21.3521 <K_x> = +1.1752 <K_d> = -8.5648\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.6219 dy = -0.2945 dz = +0.6416 |d|^2 = +0.8850 f = +0.3027\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+0    : 97.5%\r\n",
       "T00 ERR ... \r\n",
@@ -14361,63 +14361,63 @@
       "T00 ERR ...            HOMO-0   -> LUMO+1    : 75.2%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    5 Omega = +14.601670280806 eV  lamdba = +84.92 nm <FT> = +22.7896 <K_x> = +0.3120 <K_d> = -8.5000\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0473 dy = -0.1157 dz = -0.1954 |d|^2 = +0.0538 f = +0.0192\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0473 dy = +0.1157 dz = +0.1954 |d|^2 = +0.0538 f = +0.0192\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+1    : 58.5%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    6 Omega = +14.633252657788 eV  lamdba = +84.74 nm <FT> = +22.8438 <K_x> = +0.2777 <K_d> = -8.4882\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1132 dy = +0.0127 dz = -0.0868 |d|^2 = +0.0205 f = +0.0073\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1132 dy = -0.0127 dz = +0.0868 |d|^2 = +0.0205 f = +0.0073\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+2    : 56.2%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    7 Omega = +14.987794406127 eV  lamdba = +82.73 nm <FT> = +22.8521 <K_x> = +0.7062 <K_d> = -8.5705\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0528 dy = -0.0773 dz = -0.0688 |d|^2 = +0.0135 f = +0.0050\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0528 dy = +0.0773 dz = +0.0688 |d|^2 = +0.0135 f = +0.0050\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    8 Omega = +15.009516911839 eV  lamdba = +82.61 nm <FT> = +22.8976 <K_x> = +0.6730 <K_d> = -8.5611\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0278 dy = +0.0470 dz = -0.0334 |d|^2 = +0.0041 f = +0.0015\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+3    : 66.9%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    9 Omega = +16.000038454809 eV  lamdba = +77.50 nm <FT> = +23.1718 <K_x> = +2.1983 <K_d> = -9.3700\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.9151 dy = +0.8760 dz = -0.5650 |d|^2 = +1.9241 f = +0.7542\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.9151 dy = -0.8760 dz = +0.5650 |d|^2 = +1.9241 f = +0.7542\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+1    : 59.0%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   10 Omega = +16.031040524095 eV  lamdba = +77.35 nm <FT> = +23.2236 <K_x> = +2.2792 <K_d> = -9.4717\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.4309 dy = -1.0685 dz = -0.8476 |d|^2 = +2.0457 f = +0.8035\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.4309 dy = +1.0685 dz = +0.8476 |d|^2 = +2.0457 f = +0.8035\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:41 BSE calculation took 0.028452394 seconds.\r\n",
-      "T00 ERR ... 2023-8-25 5:24:41 GWBSE calculation finished \r\n",
+      "T00 ERR ... 2023-9-1 5:22:30 BSE calculation took 0.03388754 seconds.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:30 GWBSE calculation finished \r\n",
       "T00 ERR ... Next State is: s1\r\n",
-      "T00 ERR ... 2023-8-25 5:24:41 Evaluating polarregion 1\r\n",
-      "T00 ERR ... 2023-8-25 5:24:41 Evaluating interaction between polarregion 1 and qmregion 0\r\n",
+      "T00 ERR ... 2023-9-1 5:22:30 Evaluating polarregion 1\r\n",
+      "T00 ERR ... 2023-9-1 5:22:30 Evaluating interaction between polarregion 1 and qmregion 0\r\n",
       "T00 ERR ... Next State is: s1\r\n",
-      "T00 ERR ... 2023-8-25 5:24:41 Evaluating interaction between polarregion 1 and staticregion 2\r\n",
-      "T00 ERR ... 2023-8-25 5:24:41 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n",
-      "T00 ERR ... 2023-8-25 5:24:41 CG: #iterations: 5, estimated error: 3.94306387928e-05\r\n",
+      "T00 ERR ... 2023-9-1 5:22:30 Evaluating interaction between polarregion 1 and staticregion 2\r\n",
+      "T00 ERR ... 2023-9-1 5:22:30 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:31 CG: #iterations: 5, estimated error: 3.94306387928e-05\r\n",
       "T00 ERR ...   Total static energy [hrt]= 0.0009102654542\r\n",
       "T00 ERR ...   Total polar energy [hrt]= 0.0006914774473\r\n",
       "T00 ERR ...  Total energy [hrt]= 0.001601742901\r\n",
-      "T00 ERR ... 2023-8-25 5:24:41 Evaluating staticregion 2\r\n",
-      "T00 ERR ... 2023-8-25 5:24:41 Writing checkpoint to checkpoint_iter_3.hdf5\r\n",
+      "T00 ERR ... 2023-9-1 5:22:31 Evaluating staticregion 2\r\n",
+      "T00 ERR ... 2023-9-1 5:22:31 Writing checkpoint to checkpoint_iter_3.hdf5\r\n",
       "T00 ERR ...  Region:qmregion 0 is not converged deltaE=0.0003293138318 RMS Dmat=0.01422268073 MaxDmat=0.07846303153\r\n",
-      "T00 ERR ... 2023-8-25 5:24:41 Region:polarregion 1 is not converged deltaE=0.000159912238\r\n",
-      "T00 ERR ... 2023-8-25 5:24:41 --Total Energy all regions -39.72103533\r\n",
-      "T00 ERR ... 2023-8-25 5:24:41 --Inter Region SCF Iteration 4 of 50\r\n",
-      "T00 ERR ... 2023-8-25 5:24:41 Evaluating qmregion 0\r\n",
-      "T00 ERR ... 2023-8-25 5:24:41 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
-      "T00 ERR ... 2023-8-25 5:24:41 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
+      "T00 ERR ... 2023-9-1 5:22:31 Region:polarregion 1 is not converged deltaE=0.000159912238\r\n",
+      "T00 ERR ... 2023-9-1 5:22:31 --Total Energy all regions -39.72103533\r\n",
+      "T00 ERR ... 2023-9-1 5:22:31 --Inter Region SCF Iteration 4 of 50\r\n",
+      "T00 ERR ... 2023-9-1 5:22:31 Evaluating qmregion 0\r\n",
+      "T00 ERR ... 2023-9-1 5:22:31 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
+      "T00 ERR ... 2023-9-1 5:22:31 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
       "T00 ERR ... Running DFT calculation\r\n",
-      "T00 ERR ... 2023-8-25 5:24:41 Using 2 threads\r\n",
-      "T00 ERR ... 2023-8-25 5:24:41 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2023-9-1 5:22:31 Using 2 threads\r\n",
+      "T00 ERR ... 2023-9-1 5:22:31 Using native Eigen implementation, no BLAS overload \r\n",
       "T00 ERR ...  Molecule Coordinates [A] \r\n",
       "T00 ERR ...   C   +30.3000 +1.2704 +5.5205\r\n",
       "T00 ERR ...   H   +31.2392 +1.4802 +6.0301\r\n",
       "T00 ERR ...   H   +30.4910 +0.6554 +4.6433\r\n",
       "T00 ERR ...   H   +29.8500 +2.2100 +5.2100\r\n",
       "T00 ERR ...   H   +29.6200 +0.7500 +6.2000\r\n",
-      "T00 ERR ... 2023-8-25 5:24:41 Loaded DFT Basis Set 3-21G with 17 functions\r\n",
-      "T00 ERR ... 2023-8-25 5:24:41 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
-      "T00 ERR ... 2023-8-25 5:24:41 Total number of electrons: 10\r\n",
-      "T00 ERR ... 2023-8-25 5:24:41 Smallest value of AOOverlap matrix is 0.03364074275\r\n",
-      "T00 ERR ... 2023-8-25 5:24:41 Removed 0 basisfunction from inverse overlap matrix\r\n",
-      "T00 ERR ... 2023-8-25 5:24:41 Convergence Options:\r\n",
+      "T00 ERR ... 2023-9-1 5:22:31 Loaded DFT Basis Set 3-21G with 17 functions\r\n",
+      "T00 ERR ... 2023-9-1 5:22:31 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
+      "T00 ERR ... 2023-9-1 5:22:31 Total number of electrons: 10\r\n",
+      "T00 ERR ... 2023-9-1 5:22:31 Smallest value of AOOverlap matrix is 0.03364074275\r\n",
+      "T00 ERR ... 2023-9-1 5:22:31 Removed 0 basisfunction from inverse overlap matrix\r\n",
+      "T00 ERR ... 2023-9-1 5:22:31 Convergence Options:\r\n",
       "T00 ERR ... \t\t Delta E [Ha]: 1e-07\r\n",
       "T00 ERR ... \t\t DIIS max error: 1e-07\r\n",
       "T00 ERR ... \t\t DIIS histlength: 20\r\n",
@@ -14427,10 +14427,10 @@
       "T00 ERR ... \t\t Levelshift[Ha]: 0\r\n",
       "T00 ERR ... \t\t Levelshift end: 0.2\r\n",
       "T00 ERR ... \t\t Mixing Parameter alpha: 0.7\r\n",
-      "T00 ERR ... 2023-8-25 5:24:41 Setup invariant parts of Electron Repulsion integrals \r\n",
-      "T00 ERR ... 2023-8-25 5:24:41 Constructed independent particle hamiltonian \r\n",
-      "T00 ERR ... 2023-8-25 5:24:41 Nuclear Repulsion Energy is 13.4434088\r\n",
-      "T00 ERR ... 2023-8-25 5:24:41 1350 External sites\r\n",
+      "T00 ERR ... 2023-9-1 5:22:31 Setup invariant parts of Electron Repulsion integrals \r\n",
+      "T00 ERR ... 2023-9-1 5:22:31 Constructed independent particle hamiltonian \r\n",
+      "T00 ERR ... 2023-9-1 5:22:31 Nuclear Repulsion Energy is 13.4434088\r\n",
+      "T00 ERR ... 2023-9-1 5:22:31 1350 External sites\r\n",
       "T00 ERR ...  Name      Coordinates[a0]     charge[e]         dipole[e*a0]    \r\n",
       "T00 ERR ...   C   +63.8902 +7.9543 +11.0171   -0.3282   +0.0084 +0.0002 -0.0060\r\n",
       "T00 ERR ...   H   +62.3892 +6.5470 +10.9796   +0.0824   +0.0087 +0.0017 +0.0002\r\n",
@@ -14484,78 +14484,78 @@
       "T00 ERR ...   H   +63.3627 +17.1020 +18.3492   +0.0819   -0.0013 -0.0005 +0.0014\r\n",
       "T00 ERR ...               ... (1300 sites not displayed)\r\n",
       "\r\n",
-      "T00 ERR ... 2023-8-25 5:24:41 Filled DFT external multipole potential matrix\r\n",
-      "T00 ERR ... 2023-8-25 5:24:41 Nuclei-external site interaction energy 0.0204347161\r\n",
-      "T00 ERR ... 2023-8-25 5:24:41 Using hybrid functional with alpha=0.25\r\n",
-      "T00 ERR ... 2023-8-25 5:24:42 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
-      "T00 ERR ... 2023-8-25 5:24:42 Setup Initial Guess using: atom\r\n",
-      "T00 ERR ... 2023-8-25 5:24:42 Calculating atom density for Cadding at \r\n",
+      "T00 ERR ... 2023-9-1 5:22:31 Filled DFT external multipole potential matrix\r\n",
+      "T00 ERR ... 2023-9-1 5:22:31 Nuclei-external site interaction energy 0.0204347161\r\n",
+      "T00 ERR ... 2023-9-1 5:22:31 Using hybrid functional with alpha=0.25\r\n",
+      "T00 ERR ... 2023-9-1 5:22:31 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
+      "T00 ERR ... 2023-9-1 5:22:31 Setup Initial Guess using: atom\r\n",
+      "T00 ERR ... 2023-9-1 5:22:31 Calculating atom density for Cadding at \r\n",
       " position\r\n",
       "\r\n",
-      "T00 ERR ... 2023-8-25 5:24:43 Calculating atom density for Hadding at \r\n",
+      "T00 ERR ... 2023-9-1 5:22:32 Calculating atom density for Hadding at \r\n",
       " position\r\n",
       "\r\n",
-      "T00 ERR ... 2023-8-25 5:24:43 STARTING SCF cycle\r\n",
+      "T00 ERR ... 2023-9-1 5:22:32 STARTING SCF cycle\r\n",
       "T00 ERR ...  --------------------------------------------------------------------------\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:43 Iteration 1 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:43 Total Energy -40.1458598207\r\n",
-      "T00 ERR ... 2023-8-25 5:24:43 DIIs error 0.219656742681\r\n",
-      "T00 ERR ... 2023-8-25 5:24:43 Delta Etot 0\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:43 Iteration 2 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:43 Total Energy -40.18177831\r\n",
-      "T00 ERR ... 2023-8-25 5:24:43 DIIs error 0.128764129509\r\n",
-      "T00 ERR ... 2023-8-25 5:24:43 Delta Etot -0.0359184893321\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:43 Iteration 3 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:43 Total Energy -40.1982525566\r\n",
-      "T00 ERR ... 2023-8-25 5:24:43 DIIs error 0.0793380371981\r\n",
-      "T00 ERR ... 2023-8-25 5:24:43 Delta Etot -0.0164742465678\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:43 Iteration 4 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:43 Total Energy -40.2289133259\r\n",
-      "T00 ERR ... 2023-8-25 5:24:43 DIIs error 0.0296216588801\r\n",
-      "T00 ERR ... 2023-8-25 5:24:43 Delta Etot -0.0306607692472\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:43 Iteration 5 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:43 Total Energy -40.2288054327\r\n",
-      "T00 ERR ... 2023-8-25 5:24:43 DIIs error 0.0312016728405\r\n",
-      "T00 ERR ... 2023-8-25 5:24:43 Delta Etot 0.000107893193814\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:43 Iteration 6 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:43 Total Energy -40.2311567742\r\n",
-      "T00 ERR ... 2023-8-25 5:24:43 DIIs error 0.000318998771107\r\n",
-      "T00 ERR ... 2023-8-25 5:24:43 Delta Etot -0.00235134156109\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:43 Iteration 7 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:44 Total Energy -40.2311570292\r\n",
-      "T00 ERR ... 2023-8-25 5:24:44 DIIs error 2.05176369376e-05\r\n",
-      "T00 ERR ... 2023-8-25 5:24:44 Delta Etot -2.54942136735e-07\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:44 Iteration 8 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:44 Total Energy -40.2311570294\r\n",
-      "T00 ERR ... 2023-8-25 5:24:44 DIIs error 1.08288602045e-05\r\n",
-      "T00 ERR ... 2023-8-25 5:24:44 Delta Etot -2.45684361744e-10\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:44 Iteration 9 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:44 Total Energy -40.2311570298\r\n",
-      "T00 ERR ... 2023-8-25 5:24:44 DIIs error 3.38123568481e-06\r\n",
-      "T00 ERR ... 2023-8-25 5:24:44 Delta Etot -3.93576726765e-10\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:44 Iteration 10 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:44 Total Energy -40.2311570298\r\n",
-      "T00 ERR ... 2023-8-25 5:24:44 DIIs error 9.01558761247e-07\r\n",
-      "T00 ERR ... 2023-8-25 5:24:44 Delta Etot -4.23483470513e-11\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:44 Iteration 11 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:44 Total Energy -40.2311570298\r\n",
-      "T00 ERR ... 2023-8-25 5:24:44 DIIs error 1.37147852244e-09\r\n",
-      "T00 ERR ... 2023-8-25 5:24:44 Delta Etot -2.94164692605e-12\r\n",
-      "T00 ERR ... 2023-8-25 5:24:44 Total Energy has converged to -2.94164693e-12[Ha] after 11 iterations. DIIS error is converged up to 1.37147852e-09\r\n",
-      "T00 ERR ... 2023-8-25 5:24:44 Final Single Point Energy -40.2311570298 Ha\r\n",
-      "T00 ERR ... 2023-8-25 5:24:44 Final Local Exc contribution -5.1842972773 Ha\r\n",
-      "T00 ERR ... 2023-8-25 5:24:44 Final Non Local Ex contribution -1.63926650414 Ha\r\n",
+      "T00 ERR ... 2023-9-1 5:22:32 Iteration 1 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:32 Total Energy -40.1458598207\r\n",
+      "T00 ERR ... 2023-9-1 5:22:32 DIIs error 0.219656742681\r\n",
+      "T00 ERR ... 2023-9-1 5:22:32 Delta Etot 0\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:32 Iteration 2 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:32 Total Energy -40.18177831\r\n",
+      "T00 ERR ... 2023-9-1 5:22:32 DIIs error 0.128764129509\r\n",
+      "T00 ERR ... 2023-9-1 5:22:32 Delta Etot -0.035918489332\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:32 Iteration 3 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:32 Total Energy -40.1982525566\r\n",
+      "T00 ERR ... 2023-9-1 5:22:32 DIIs error 0.0793380371981\r\n",
+      "T00 ERR ... 2023-9-1 5:22:32 Delta Etot -0.0164742465678\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:32 Iteration 4 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:32 Total Energy -40.2289133259\r\n",
+      "T00 ERR ... 2023-9-1 5:22:32 DIIs error 0.0296216588801\r\n",
+      "T00 ERR ... 2023-9-1 5:22:32 Delta Etot -0.0306607692472\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:32 Iteration 5 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:33 Total Energy -40.2288054327\r\n",
+      "T00 ERR ... 2023-9-1 5:22:33 DIIs error 0.0312016728405\r\n",
+      "T00 ERR ... 2023-9-1 5:22:33 Delta Etot 0.000107893193857\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:33 Iteration 6 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:33 Total Energy -40.2311567742\r\n",
+      "T00 ERR ... 2023-9-1 5:22:33 DIIs error 0.00031899877114\r\n",
+      "T00 ERR ... 2023-9-1 5:22:33 Delta Etot -0.00235134156112\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:33 Iteration 7 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:33 Total Energy -40.2311570292\r\n",
+      "T00 ERR ... 2023-9-1 5:22:33 DIIs error 2.05176369434e-05\r\n",
+      "T00 ERR ... 2023-9-1 5:22:33 Delta Etot -2.54942165157e-07\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:33 Iteration 8 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:33 Total Energy -40.2311570294\r\n",
+      "T00 ERR ... 2023-9-1 5:22:33 DIIs error 1.08288602138e-05\r\n",
+      "T00 ERR ... 2023-9-1 5:22:33 Delta Etot -2.45726994308e-10\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:33 Iteration 9 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:33 Total Energy -40.2311570298\r\n",
+      "T00 ERR ... 2023-9-1 5:22:33 DIIs error 3.38123567332e-06\r\n",
+      "T00 ERR ... 2023-9-1 5:22:33 Delta Etot -3.93605148474e-10\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:33 Iteration 10 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:33 Total Energy -40.2311570298\r\n",
+      "T00 ERR ... 2023-9-1 5:22:33 DIIs error 9.01558781971e-07\r\n",
+      "T00 ERR ... 2023-9-1 5:22:33 Delta Etot -4.22843982051e-11\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:33 Iteration 11 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:33 Total Energy -40.2311570298\r\n",
+      "T00 ERR ... 2023-9-1 5:22:33 DIIs error 1.37147651491e-09\r\n",
+      "T00 ERR ... 2023-9-1 5:22:33 Delta Etot -2.9487523534e-12\r\n",
+      "T00 ERR ... 2023-9-1 5:22:33 Total Energy has converged to -2.94875235e-12[Ha] after 11 iterations. DIIS error is converged up to 1.37147651e-09\r\n",
+      "T00 ERR ... 2023-9-1 5:22:33 Final Single Point Energy -40.2311570298 Ha\r\n",
+      "T00 ERR ... 2023-9-1 5:22:33 Final Local Exc contribution -5.1842972773 Ha\r\n",
+      "T00 ERR ... 2023-9-1 5:22:33 Final Non Local Ex contribution -1.63926650414 Ha\r\n",
       "T00 ERR ...   Orbital energies: \r\n",
       "T00 ERR ...   index occupation energy(Hartree) \r\n",
       "T00 ERR ...      0      2   -10.1479683078\r\n",
@@ -14575,17 +14575,17 @@
       "T00 ERR ...     14      0   +1.0902661920\r\n",
       "T00 ERR ...     15      0   +1.0920981492\r\n",
       "T00 ERR ...     16      0   +1.7120862101\r\n",
-      "T00 ERR ... 2023-8-25 5:24:44 Electric Dipole is[e*bohr]:\r\n",
+      "T00 ERR ... 2023-9-1 5:22:33 Electric Dipole is[e*bohr]:\r\n",
       "\t\t dx=0.0171961071928\r\n",
       "\t\t dy=0.0348517866199\r\n",
-      "\t\t dz=-0.0139232613618\r\n",
+      "\t\t dz=-0.0139232613617\r\n",
       "T00 ERR ... Writing result to temp.orb\r\n",
-      "T00 ERR ... 2023-8-25 5:24:44 DFT calculation took 2.765879889 seconds.\r\n",
-      "T00 ERR ... 2023-8-25 5:24:44 RPA level range [0:16]\r\n",
-      "T00 ERR ... 2023-8-25 5:24:44 GW  level range [0:16]\r\n",
-      "T00 ERR ... 2023-8-25 5:24:44 BSE level range occ[0:4]  virt[5:16]\r\n",
+      "T00 ERR ... 2023-9-1 5:22:33 DFT calculation took 2.644983598 seconds.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:33 RPA level range [0:16]\r\n",
+      "T00 ERR ... 2023-9-1 5:22:33 GW  level range [0:16]\r\n",
+      "T00 ERR ... 2023-9-1 5:22:33 BSE level range occ[0:4]  virt[5:16]\r\n",
       "T00 ERR ...  BSE type: full\r\n",
-      "T00 ERR ... 2023-8-25 5:24:44 BSE Hamiltonian has size 120x120\r\n",
+      "T00 ERR ... 2023-9-1 5:22:33 BSE Hamiltonian has size 120x120\r\n",
       "T00 ERR ...  BSE without Hqp offdiagonal elements\r\n",
       "T00 ERR ...  Running GW as: G0W0\r\n",
       "T00 ERR ...  qp_sc_limit [Hartree]: 1e-05\r\n",
@@ -14600,26 +14600,26 @@
       "T00 ERR ...  QP solver: grid\r\n",
       "T00 ERR ...  QP grid steps: 1001\r\n",
       "T00 ERR ...  QP grid spacing: 0.001\r\n",
-      "T00 ERR ... 2023-8-25 5:24:44 Using 2 threads\r\n",
-      "T00 ERR ... 2023-8-25 5:24:44 Using native Eigen implementation, no BLAS overload \r\n",
-      "T00 ERR ... 2023-8-25 5:24:44 Molecule Coordinates [A] \r\n",
+      "T00 ERR ... 2023-9-1 5:22:33 Using 2 threads\r\n",
+      "T00 ERR ... 2023-9-1 5:22:33 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2023-9-1 5:22:33 Molecule Coordinates [A] \r\n",
       "T00 ERR ...     0    C   30.3000 1.2704 5.5205\r\n",
       "T00 ERR ...     1    H   31.2392 1.4802 6.0301\r\n",
       "T00 ERR ...     2    H   30.4910 0.6554 4.6433\r\n",
       "T00 ERR ...     3    H   29.8500 2.2100 5.2100\r\n",
       "T00 ERR ...     4    H   29.6200 0.7500 6.2000\r\n",
-      "T00 ERR ... 2023-8-25 5:24:44 DFT data was created by xtp\r\n",
-      "T00 ERR ... 2023-8-25 5:24:44 Loaded DFT Basis Set 3-21G\r\n",
-      "T00 ERR ... 2023-8-25 5:24:44 Filled DFT Basis of size 17\r\n",
-      "T00 ERR ... 2023-8-25 5:24:44 Loaded Auxbasis Set aux-def2-svp\r\n",
-      "T00 ERR ... 2023-8-25 5:24:44 Filled Auxbasis of size 104\r\n",
-      "T00 ERR ... 2023-8-25 5:24:44 Calculating Mmn_beta (3-center-repulsion x orbitals)  \r\n",
-      "T00 ERR ... 2023-8-25 5:24:44 Calculated Mmn_beta (3-center-repulsion x orbitals)  \r\n",
-      "T00 ERR ... 2023-8-25 5:24:44 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH\r\n",
-      "T00 ERR ... 2023-8-25 5:24:44 Set hybrid exchange factor: 0.25\r\n",
-      "T00 ERR ... 2023-8-25 5:24:44 Calculated exchange-correlation expectation values \r\n",
-      "T00 ERR ... 2023-8-25 5:24:44 Calculated Hartree exchange contribution\r\n",
-      "T00 ERR ... 2023-8-25 5:24:44 Scissor shifting DFT energies by: 0 Hrt\r\n",
+      "T00 ERR ... 2023-9-1 5:22:33 DFT data was created by xtp\r\n",
+      "T00 ERR ... 2023-9-1 5:22:33 Loaded DFT Basis Set 3-21G\r\n",
+      "T00 ERR ... 2023-9-1 5:22:33 Filled DFT Basis of size 17\r\n",
+      "T00 ERR ... 2023-9-1 5:22:33 Loaded Auxbasis Set aux-def2-svp\r\n",
+      "T00 ERR ... 2023-9-1 5:22:33 Filled Auxbasis of size 104\r\n",
+      "T00 ERR ... 2023-9-1 5:22:33 Calculating Mmn_beta (3-center-repulsion x orbitals)  \r\n",
+      "T00 ERR ... 2023-9-1 5:22:33 Calculated Mmn_beta (3-center-repulsion x orbitals)  \r\n",
+      "T00 ERR ... 2023-9-1 5:22:33 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH\r\n",
+      "T00 ERR ... 2023-9-1 5:22:33 Set hybrid exchange factor: 0.25\r\n",
+      "T00 ERR ... 2023-9-1 5:22:33 Calculated exchange-correlation expectation values \r\n",
+      "T00 ERR ... 2023-9-1 5:22:33 Calculated Hartree exchange contribution\r\n",
+      "T00 ERR ... 2023-9-1 5:22:33 Scissor shifting DFT energies by: 0 Hrt\r\n",
       "T00 ERR ...   ====== Perturbative quasiparticle energies (Hartree) ====== \r\n",
       "T00 ERR ...    DeltaHLGap = +0.215499 Hartree\r\n",
       "T00 ERR ...   Level =    0 DFT = -10.1480 VXC = -1.7031 S-X = -2.6689 S-C = +0.5631 GWA = -10.5506\r\n",
@@ -14639,8 +14639,8 @@
       "T00 ERR ...   Level =   14 DFT = +1.0903 VXC = -0.3954 S-X = -0.1271 S-C = -0.1730 GWA = +1.1856\r\n",
       "T00 ERR ...   Level =   15 DFT = +1.0921 VXC = -0.3947 S-X = -0.1268 S-C = -0.1727 GWA = +1.1872\r\n",
       "T00 ERR ...   Level =   16 DFT = +1.7121 VXC = -0.3559 S-X = -0.1045 S-C = -0.0297 GWA = +1.9338\r\n",
-      "T00 ERR ... 2023-8-25 5:24:44 Calculated offdiagonal part of Sigma  \r\n",
-      "T00 ERR ... 2023-8-25 5:24:44 Full quasiparticle Hamiltonian  \r\n",
+      "T00 ERR ... 2023-9-1 5:22:33 Calculated offdiagonal part of Sigma  \r\n",
+      "T00 ERR ... 2023-9-1 5:22:33 Full quasiparticle Hamiltonian  \r\n",
       "T00 ERR ...   ====== Diagonalized quasiparticle energies (Hartree) ====== \r\n",
       "T00 ERR ...   Level =    0 PQP = -10.550618 DQP = -10.550803 \r\n",
       "T00 ERR ...   Level =    1 PQP = -0.824131 DQP = -0.824570 \r\n",
@@ -14659,27 +14659,27 @@
       "T00 ERR ...   Level =   14 PQP = +1.185570 DQP = +1.191547 \r\n",
       "T00 ERR ...   Level =   15 PQP = +1.187236 DQP = +1.289789 \r\n",
       "T00 ERR ...   Level =   16 PQP = +1.933779 DQP = +1.947610 \r\n",
-      "T00 ERR ... 2023-8-25 5:24:44 Diagonalized QP Hamiltonian  \r\n",
-      "T00 ERR ... 2023-8-25 5:24:44 GW calculation took 0.199590963 seconds.\r\n",
-      "T00 ERR ... 2023-8-25 5:24:44 Setup Full triplet hamiltonian \r\n",
-      "T00 ERR ... 2023-8-25 5:24:44 Davidson Solver using 2 threads.\r\n",
-      "T00 ERR ... 2023-8-25 5:24:44 Tolerance : 0.0001\r\n",
-      "T00 ERR ... 2023-8-25 5:24:44 DPR Correction\r\n",
-      "T00 ERR ... 2023-8-25 5:24:44 Matrix size : 120x120\r\n",
-      "T00 ERR ... 2023-8-25 5:24:44 iter\tSearch Space\tNorm\r\n",
-      "T00 ERR ... 2023-8-25 5:24:44    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:24:44    1           35 \t 1.42e-02 \t  0.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:24:44    2           50 \t 8.66e-04 \t 10.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:24:44    3           62 \t 2.83e-05 \t 100.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:24:44 Davidson converged after 3 iterations.\r\n",
-      "T00 ERR ... 2023-8-25 5:24:44-----------------------------------\r\n",
-      "T00 ERR ... 2023-8-25 5:24:44- Davidson ran for 0.011941023secs.\r\n",
-      "T00 ERR ... 2023-8-25 5:24:44-----------------------------------\r\n",
-      "T00 ERR ... 2023-8-25 5:24:44 Solved BSE for triplets \r\n",
+      "T00 ERR ... 2023-9-1 5:22:33 Diagonalized QP Hamiltonian  \r\n",
+      "T00 ERR ... 2023-9-1 5:22:33 GW calculation took 0.190232223 seconds.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:33 Setup Full triplet hamiltonian \r\n",
+      "T00 ERR ... 2023-9-1 5:22:33 Davidson Solver using 2 threads.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:33 Tolerance : 0.0001\r\n",
+      "T00 ERR ... 2023-9-1 5:22:33 DPR Correction\r\n",
+      "T00 ERR ... 2023-9-1 5:22:33 Matrix size : 120x120\r\n",
+      "T00 ERR ... 2023-9-1 5:22:33 iter\tSearch Space\tNorm\r\n",
+      "T00 ERR ... 2023-9-1 5:22:33    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:22:34    1           35 \t 1.42e-02 \t  0.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:22:34    2           50 \t 8.66e-04 \t 10.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:22:34    3           62 \t 2.83e-05 \t 100.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:22:34 Davidson converged after 3 iterations.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:34-----------------------------------\r\n",
+      "T00 ERR ... 2023-9-1 5:22:34- Davidson ran for 0.011688714secs.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:34-----------------------------------\r\n",
+      "T00 ERR ... 2023-9-1 5:22:34 Solved BSE for triplets \r\n",
       "T00 ERR ...   ====== triplet energies (eV) ====== \r\n",
-      "T00 ERR ...   T =    1 Omega = +11.596180714270 eV  lamdba = +106.93 nm <FT> = +22.8066 <K_d> = -11.2105\r\n",
+      "T00 ERR ...   T =    1 Omega = +11.596180714271 eV  lamdba = +106.93 nm <FT> = +22.8066 <K_d> = -11.2105\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =    2 Omega = +11.766968309093 eV  lamdba = +105.38 nm <FT> = +22.9498 <K_d> = -11.1829\r\n",
+      "T00 ERR ...   T =    2 Omega = +11.766968309094 eV  lamdba = +105.38 nm <FT> = +22.9498 <K_d> = -11.1829\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =    3 Omega = +11.821827371795 eV  lamdba = +104.89 nm <FT> = +22.4523 <K_d> = -10.6305\r\n",
       "T00 ERR ...    \r\n",
@@ -14699,35 +14699,35 @@
       "T00 ERR ...   T =   10 Omega = +14.370760772511 eV  lamdba = +86.29 nm <FT> = +22.8625 <K_d> = -8.4918\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+2    : 59.8%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ... 2023-8-25 5:24:44 Setup Full singlet hamiltonian \r\n",
-      "T00 ERR ... 2023-8-25 5:24:44 Davidson Solver using 2 threads.\r\n",
-      "T00 ERR ... 2023-8-25 5:24:44 Tolerance : 0.0001\r\n",
-      "T00 ERR ... 2023-8-25 5:24:44 DPR Correction\r\n",
-      "T00 ERR ... 2023-8-25 5:24:44 Matrix size : 120x120\r\n",
-      "T00 ERR ... 2023-8-25 5:24:44 iter\tSearch Space\tNorm\r\n",
-      "T00 ERR ... 2023-8-25 5:24:44    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:24:44    1           35 \t 1.29e-02 \t  0.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:24:44    2           50 \t 9.32e-04 \t 40.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:24:44    3           61 \t 3.36e-05 \t 100.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:24:44 Davidson converged after 3 iterations.\r\n",
-      "T00 ERR ... 2023-8-25 5:24:44-----------------------------------\r\n",
-      "T00 ERR ... 2023-8-25 5:24:44- Davidson ran for 0.016746973secs.\r\n",
-      "T00 ERR ... 2023-8-25 5:24:44-----------------------------------\r\n",
-      "T00 ERR ... 2023-8-25 5:24:44 Solved BSE for singlets \r\n",
+      "T00 ERR ... 2023-9-1 5:22:34 Setup Full singlet hamiltonian \r\n",
+      "T00 ERR ... 2023-9-1 5:22:34 Davidson Solver using 2 threads.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:34 Tolerance : 0.0001\r\n",
+      "T00 ERR ... 2023-9-1 5:22:34 DPR Correction\r\n",
+      "T00 ERR ... 2023-9-1 5:22:34 Matrix size : 120x120\r\n",
+      "T00 ERR ... 2023-9-1 5:22:34 iter\tSearch Space\tNorm\r\n",
+      "T00 ERR ... 2023-9-1 5:22:34    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:22:34    1           35 \t 1.29e-02 \t  0.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:22:34    2           50 \t 9.32e-04 \t 40.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:22:34    3           61 \t 3.36e-05 \t 100.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:22:34 Davidson converged after 3 iterations.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:34-----------------------------------\r\n",
+      "T00 ERR ... 2023-9-1 5:22:34- Davidson ran for 0.012743315secs.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:34-----------------------------------\r\n",
+      "T00 ERR ... 2023-9-1 5:22:34 Solved BSE for singlets \r\n",
       "T00 ERR ...   ====== singlet energies (eV) ====== \r\n",
       "T00 ERR ...   S =    1 Omega = +13.841018751955 eV  lamdba = +89.59 nm <FT> = +21.2211 <K_x> = +0.9816 <K_d> = -8.3617\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.5271 dy = +0.4204 dz = -0.3380 |d|^2 = +0.5689 f = +0.1929\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+0    : 98.7%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    2 Omega = +13.902573923801 eV  lamdba = +89.19 nm <FT> = +21.2948 <K_x> = +1.0336 <K_d> = -8.4258\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.2054 dy = -0.6244 dz = -0.4756 |d|^2 = +0.6583 f = +0.2242\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.2054 dy = +0.6244 dz = +0.4756 |d|^2 = +0.6583 f = +0.2242\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+0    : 97.0%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    3 Omega = +13.964478239546 eV  lamdba = +88.80 nm <FT> = +21.3551 <K_x> = +1.1809 <K_d> = -8.5715\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.6221 dy = -0.3073 dz = +0.6422 |d|^2 = +0.8938 f = +0.3058\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.6221 dy = +0.3073 dz = -0.6422 |d|^2 = +0.8938 f = +0.3058\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+0    : 97.5%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =    4 Omega = +14.553151723760 eV  lamdba = +85.20 nm <FT> = +22.7212 <K_x> = +0.3347 <K_d> = -8.5027\r\n",
+      "T00 ERR ...   S =    4 Omega = +14.553151723761 eV  lamdba = +85.20 nm <FT> = +22.7212 <K_x> = +0.3347 <K_d> = -8.5027\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1671 dy = -0.0651 dz = +0.0373 |d|^2 = +0.0336 f = +0.0120\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+1    : 76.2%\r\n",
       "T00 ERR ... \r\n",
@@ -14740,55 +14740,55 @@
       "T00 ERR ...            HOMO-0   -> LUMO+2    : 56.0%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    7 Omega = +14.989501459370 eV  lamdba = +82.72 nm <FT> = +22.8533 <K_x> = +0.7066 <K_d> = -8.5704\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0544 dy = +0.0836 dz = +0.0645 |d|^2 = +0.0141 f = +0.0052\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0544 dy = -0.0836 dz = -0.0645 |d|^2 = +0.0141 f = +0.0052\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    8 Omega = +15.012626209267 eV  lamdba = +82.60 nm <FT> = +22.9031 <K_x> = +0.6695 <K_d> = -8.5599\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0235 dy = +0.0453 dz = -0.0331 |d|^2 = +0.0037 f = +0.0014\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0235 dy = -0.0453 dz = +0.0331 |d|^2 = +0.0037 f = +0.0014\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+3    : 69.1%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    9 Omega = +15.999483394098 eV  lamdba = +77.50 nm <FT> = +23.1699 <K_x> = +2.1930 <K_d> = -9.3634\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.9040 dy = +0.8756 dz = -0.5764 |d|^2 = +1.9162 f = +0.7511\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.9040 dy = -0.8756 dz = +0.5764 |d|^2 = +1.9162 f = +0.7511\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+1    : 59.7%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   10 Omega = +16.031470675674 eV  lamdba = +77.35 nm <FT> = +23.2242 <K_x> = +2.2784 <K_d> = -9.4711\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.4228 dy = -1.0702 dz = -0.8490 |d|^2 = +2.0448 f = +0.8031\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.4228 dy = +1.0702 dz = +0.8490 |d|^2 = +2.0448 f = +0.8031\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:44 BSE calculation took 0.032249633 seconds.\r\n",
-      "T00 ERR ... 2023-8-25 5:24:44 GWBSE calculation finished \r\n",
+      "T00 ERR ... 2023-9-1 5:22:34 BSE calculation took 0.028001233 seconds.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:34 GWBSE calculation finished \r\n",
       "T00 ERR ... Next State is: s1\r\n",
-      "T00 ERR ... 2023-8-25 5:24:44 Evaluating polarregion 1\r\n",
-      "T00 ERR ... 2023-8-25 5:24:44 Evaluating interaction between polarregion 1 and qmregion 0\r\n",
+      "T00 ERR ... 2023-9-1 5:22:34 Evaluating polarregion 1\r\n",
+      "T00 ERR ... 2023-9-1 5:22:34 Evaluating interaction between polarregion 1 and qmregion 0\r\n",
       "T00 ERR ... Next State is: s1\r\n",
-      "T00 ERR ... 2023-8-25 5:24:45 Evaluating interaction between polarregion 1 and staticregion 2\r\n",
-      "T00 ERR ... 2023-8-25 5:24:45 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n",
-      "T00 ERR ... 2023-8-25 5:24:45 CG: #iterations: 5, estimated error: 1.82320981153e-05\r\n",
+      "T00 ERR ... 2023-9-1 5:22:34 Evaluating interaction between polarregion 1 and staticregion 2\r\n",
+      "T00 ERR ... 2023-9-1 5:22:34 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:34 CG: #iterations: 5, estimated error: 1.82320981152e-05\r\n",
       "T00 ERR ...   Total static energy [hrt]= 0.0009102654542\r\n",
       "T00 ERR ...   Total polar energy [hrt]= 0.0007586913405\r\n",
       "T00 ERR ...  Total energy [hrt]= 0.001668956795\r\n",
-      "T00 ERR ... 2023-8-25 5:24:45 Evaluating staticregion 2\r\n",
-      "T00 ERR ... 2023-8-25 5:24:45 Writing checkpoint to checkpoint_iter_4.hdf5\r\n",
+      "T00 ERR ... 2023-9-1 5:22:34 Evaluating staticregion 2\r\n",
+      "T00 ERR ... 2023-9-1 5:22:34 Writing checkpoint to checkpoint_iter_4.hdf5\r\n",
       "T00 ERR ...  Region:qmregion 0 is not converged deltaE=0.0001281011347 RMS Dmat=0.006202998419 MaxDmat=0.03552164256\r\n",
-      "T00 ERR ... 2023-8-25 5:24:45 Region:polarregion 1 is not converged deltaE=6.721389319e-05\r\n",
-      "T00 ERR ... 2023-8-25 5:24:45 --Total Energy all regions -39.72084001\r\n",
-      "T00 ERR ... 2023-8-25 5:24:45 --Inter Region SCF Iteration 5 of 50\r\n",
-      "T00 ERR ... 2023-8-25 5:24:45 Evaluating qmregion 0\r\n",
-      "T00 ERR ... 2023-8-25 5:24:45 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
-      "T00 ERR ... 2023-8-25 5:24:45 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
+      "T00 ERR ... 2023-9-1 5:22:34 Region:polarregion 1 is not converged deltaE=6.721389319e-05\r\n",
+      "T00 ERR ... 2023-9-1 5:22:34 --Total Energy all regions -39.72084001\r\n",
+      "T00 ERR ... 2023-9-1 5:22:34 --Inter Region SCF Iteration 5 of 50\r\n",
+      "T00 ERR ... 2023-9-1 5:22:34 Evaluating qmregion 0\r\n",
+      "T00 ERR ... 2023-9-1 5:22:34 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
+      "T00 ERR ... 2023-9-1 5:22:34 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
       "T00 ERR ... Running DFT calculation\r\n",
-      "T00 ERR ... 2023-8-25 5:24:45 Using 2 threads\r\n",
-      "T00 ERR ... 2023-8-25 5:24:45 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2023-9-1 5:22:34 Using 2 threads\r\n",
+      "T00 ERR ... 2023-9-1 5:22:34 Using native Eigen implementation, no BLAS overload \r\n",
       "T00 ERR ...  Molecule Coordinates [A] \r\n",
       "T00 ERR ...   C   +30.3000 +1.2704 +5.5205\r\n",
       "T00 ERR ...   H   +31.2392 +1.4802 +6.0301\r\n",
       "T00 ERR ...   H   +30.4910 +0.6554 +4.6433\r\n",
       "T00 ERR ...   H   +29.8500 +2.2100 +5.2100\r\n",
       "T00 ERR ...   H   +29.6200 +0.7500 +6.2000\r\n",
-      "T00 ERR ... 2023-8-25 5:24:45 Loaded DFT Basis Set 3-21G with 17 functions\r\n",
-      "T00 ERR ... 2023-8-25 5:24:45 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
-      "T00 ERR ... 2023-8-25 5:24:45 Total number of electrons: 10\r\n",
-      "T00 ERR ... 2023-8-25 5:24:45 Smallest value of AOOverlap matrix is 0.03364074275\r\n",
-      "T00 ERR ... 2023-8-25 5:24:45 Removed 0 basisfunction from inverse overlap matrix\r\n",
-      "T00 ERR ... 2023-8-25 5:24:45 Convergence Options:\r\n",
+      "T00 ERR ... 2023-9-1 5:22:34 Loaded DFT Basis Set 3-21G with 17 functions\r\n",
+      "T00 ERR ... 2023-9-1 5:22:34 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
+      "T00 ERR ... 2023-9-1 5:22:34 Total number of electrons: 10\r\n",
+      "T00 ERR ... 2023-9-1 5:22:34 Smallest value of AOOverlap matrix is 0.03364074275\r\n",
+      "T00 ERR ... 2023-9-1 5:22:34 Removed 0 basisfunction from inverse overlap matrix\r\n",
+      "T00 ERR ... 2023-9-1 5:22:34 Convergence Options:\r\n",
       "T00 ERR ... \t\t Delta E [Ha]: 1e-07\r\n",
       "T00 ERR ... \t\t DIIS max error: 1e-07\r\n",
       "T00 ERR ... \t\t DIIS histlength: 20\r\n",
@@ -14798,10 +14798,10 @@
       "T00 ERR ... \t\t Levelshift[Ha]: 0\r\n",
       "T00 ERR ... \t\t Levelshift end: 0.2\r\n",
       "T00 ERR ... \t\t Mixing Parameter alpha: 0.7\r\n",
-      "T00 ERR ... 2023-8-25 5:24:45 Setup invariant parts of Electron Repulsion integrals \r\n",
-      "T00 ERR ... 2023-8-25 5:24:45 Constructed independent particle hamiltonian \r\n",
-      "T00 ERR ... 2023-8-25 5:24:45 Nuclear Repulsion Energy is 13.4434088\r\n",
-      "T00 ERR ... 2023-8-25 5:24:45 1350 External sites\r\n",
+      "T00 ERR ... 2023-9-1 5:22:34 Setup invariant parts of Electron Repulsion integrals \r\n",
+      "T00 ERR ... 2023-9-1 5:22:34 Constructed independent particle hamiltonian \r\n",
+      "T00 ERR ... 2023-9-1 5:22:34 Nuclear Repulsion Energy is 13.4434088\r\n",
+      "T00 ERR ... 2023-9-1 5:22:34 1350 External sites\r\n",
       "T00 ERR ...  Name      Coordinates[a0]     charge[e]         dipole[e*a0]    \r\n",
       "T00 ERR ...   C   +63.8902 +7.9543 +11.0171   -0.3282   +0.0087 +0.0007 -0.0060\r\n",
       "T00 ERR ...   H   +62.3892 +6.5470 +10.9796   +0.0824   +0.0091 +0.0023 +0.0000\r\n",
@@ -14855,78 +14855,78 @@
       "T00 ERR ...   H   +63.3627 +17.1020 +18.3492   +0.0819   -0.0014 -0.0005 +0.0014\r\n",
       "T00 ERR ...               ... (1300 sites not displayed)\r\n",
       "\r\n",
-      "T00 ERR ... 2023-8-25 5:24:45 Filled DFT external multipole potential matrix\r\n",
-      "T00 ERR ... 2023-8-25 5:24:45 Nuclei-external site interaction energy 0.0204347161\r\n",
-      "T00 ERR ... 2023-8-25 5:24:45 Using hybrid functional with alpha=0.25\r\n",
-      "T00 ERR ... 2023-8-25 5:24:45 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
-      "T00 ERR ... 2023-8-25 5:24:45 Setup Initial Guess using: atom\r\n",
-      "T00 ERR ... 2023-8-25 5:24:45 Calculating atom density for Cadding at \r\n",
+      "T00 ERR ... 2023-9-1 5:22:34 Filled DFT external multipole potential matrix\r\n",
+      "T00 ERR ... 2023-9-1 5:22:34 Nuclei-external site interaction energy 0.0204347161\r\n",
+      "T00 ERR ... 2023-9-1 5:22:34 Using hybrid functional with alpha=0.25\r\n",
+      "T00 ERR ... 2023-9-1 5:22:34 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
+      "T00 ERR ... 2023-9-1 5:22:34 Setup Initial Guess using: atom\r\n",
+      "T00 ERR ... 2023-9-1 5:22:34 Calculating atom density for Cadding at \r\n",
       " position\r\n",
       "\r\n",
-      "T00 ERR ... 2023-8-25 5:24:46 Calculating atom density for Hadding at \r\n",
+      "T00 ERR ... 2023-9-1 5:22:35 Calculating atom density for Hadding at \r\n",
       " position\r\n",
       "\r\n",
-      "T00 ERR ... 2023-8-25 5:24:46 STARTING SCF cycle\r\n",
+      "T00 ERR ... 2023-9-1 5:22:36 STARTING SCF cycle\r\n",
       "T00 ERR ...  --------------------------------------------------------------------------\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:46 Iteration 1 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:47 Total Energy -40.1457508062\r\n",
-      "T00 ERR ... 2023-8-25 5:24:47 DIIs error 0.219656634866\r\n",
-      "T00 ERR ... 2023-8-25 5:24:47 Delta Etot 0\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:47 Iteration 2 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:47 Total Energy -40.1816692356\r\n",
-      "T00 ERR ... 2023-8-25 5:24:47 DIIs error 0.128764122054\r\n",
-      "T00 ERR ... 2023-8-25 5:24:47 Delta Etot -0.0359184293979\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:47 Iteration 3 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:47 Total Energy -40.1981434648\r\n",
-      "T00 ERR ... 2023-8-25 5:24:47 DIIs error 0.0793380500478\r\n",
-      "T00 ERR ... 2023-8-25 5:24:47 Delta Etot -0.016474229221\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:47 Iteration 4 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:47 Total Energy -40.2288041953\r\n",
-      "T00 ERR ... 2023-8-25 5:24:47 DIIs error 0.0296202360613\r\n",
-      "T00 ERR ... 2023-8-25 5:24:47 Delta Etot -0.0306607304652\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:47 Iteration 5 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:47 Total Energy -40.2286963076\r\n",
-      "T00 ERR ... 2023-8-25 5:24:47 DIIs error 0.0312002643586\r\n",
-      "T00 ERR ... 2023-8-25 5:24:47 Delta Etot 0.000107887676023\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:47 Iteration 6 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:47 Total Energy -40.2310476427\r\n",
-      "T00 ERR ... 2023-8-25 5:24:47 DIIs error 0.000318973655883\r\n",
-      "T00 ERR ... 2023-8-25 5:24:47 Delta Etot -0.00235133507852\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:47 Iteration 7 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:47 Total Energy -40.2310478976\r\n",
-      "T00 ERR ... 2023-8-25 5:24:47 DIIs error 2.04716167435e-05\r\n",
-      "T00 ERR ... 2023-8-25 5:24:47 Delta Etot -2.54919747533e-07\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:47 Iteration 8 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:47 Total Energy -40.2310478978\r\n",
-      "T00 ERR ... 2023-8-25 5:24:47 DIIs error 1.08244856223e-05\r\n",
-      "T00 ERR ... 2023-8-25 5:24:47 Delta Etot -2.44355646828e-10\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:47 Iteration 9 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:48 Total Energy -40.2310478982\r\n",
-      "T00 ERR ... 2023-8-25 5:24:48 DIIs error 3.44413812256e-06\r\n",
-      "T00 ERR ... 2023-8-25 5:24:48 Delta Etot -3.90997456634e-10\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:48 Iteration 10 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:48 Total Energy -40.2310478983\r\n",
-      "T00 ERR ... 2023-8-25 5:24:48 DIIs error 9.06044441954e-07\r\n",
-      "T00 ERR ... 2023-8-25 5:24:48 Delta Etot -4.391154107e-11\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:48 Iteration 11 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:48 Total Energy -40.2310478983\r\n",
-      "T00 ERR ... 2023-8-25 5:24:48 DIIs error 1.36762836848e-09\r\n",
-      "T00 ERR ... 2023-8-25 5:24:48 Delta Etot -3.02691205434e-12\r\n",
-      "T00 ERR ... 2023-8-25 5:24:48 Total Energy has converged to -3.02691205e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36762837e-09\r\n",
-      "T00 ERR ... 2023-8-25 5:24:48 Final Single Point Energy -40.2310478983 Ha\r\n",
-      "T00 ERR ... 2023-8-25 5:24:48 Final Local Exc contribution -5.18429688777 Ha\r\n",
-      "T00 ERR ... 2023-8-25 5:24:48 Final Non Local Ex contribution -1.6392663765 Ha\r\n",
+      "T00 ERR ... 2023-9-1 5:22:36 Iteration 1 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:36 Total Energy -40.1457508062\r\n",
+      "T00 ERR ... 2023-9-1 5:22:36 DIIs error 0.219656634866\r\n",
+      "T00 ERR ... 2023-9-1 5:22:36 Delta Etot 0\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:36 Iteration 2 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:36 Total Energy -40.1816692356\r\n",
+      "T00 ERR ... 2023-9-1 5:22:36 DIIs error 0.128764122054\r\n",
+      "T00 ERR ... 2023-9-1 5:22:36 Delta Etot -0.0359184293979\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:36 Iteration 3 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:36 Total Energy -40.1981434648\r\n",
+      "T00 ERR ... 2023-9-1 5:22:36 DIIs error 0.0793380500478\r\n",
+      "T00 ERR ... 2023-9-1 5:22:36 Delta Etot -0.016474229221\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:36 Iteration 4 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:36 Total Energy -40.2288041953\r\n",
+      "T00 ERR ... 2023-9-1 5:22:36 DIIs error 0.0296202360613\r\n",
+      "T00 ERR ... 2023-9-1 5:22:36 Delta Etot -0.0306607304651\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:36 Iteration 5 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:36 Total Energy -40.2286963076\r\n",
+      "T00 ERR ... 2023-9-1 5:22:36 DIIs error 0.0312002643586\r\n",
+      "T00 ERR ... 2023-9-1 5:22:36 Delta Etot 0.00010788767603\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:36 Iteration 6 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:36 Total Energy -40.2310476427\r\n",
+      "T00 ERR ... 2023-9-1 5:22:36 DIIs error 0.000318973655881\r\n",
+      "T00 ERR ... 2023-9-1 5:22:36 Delta Etot -0.00235133507854\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:36 Iteration 7 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:36 Total Energy -40.2310478976\r\n",
+      "T00 ERR ... 2023-9-1 5:22:36 DIIs error 2.04716167383e-05\r\n",
+      "T00 ERR ... 2023-9-1 5:22:36 Delta Etot -2.54919775955e-07\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:36 Iteration 8 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:36 Total Energy -40.2310478978\r\n",
+      "T00 ERR ... 2023-9-1 5:22:36 DIIs error 1.08244856122e-05\r\n",
+      "T00 ERR ... 2023-9-1 5:22:36 Delta Etot -2.44320119691e-10\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:36 Iteration 9 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:37 Total Energy -40.2310478982\r\n",
+      "T00 ERR ... 2023-9-1 5:22:37 DIIs error 3.44413811366e-06\r\n",
+      "T00 ERR ... 2023-9-1 5:22:37 Delta Etot -3.91011667489e-10\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:37 Iteration 10 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:37 Total Energy -40.2310478983\r\n",
+      "T00 ERR ... 2023-9-1 5:22:37 DIIs error 9.06044446025e-07\r\n",
+      "T00 ERR ... 2023-9-1 5:22:37 Delta Etot -4.38973302153e-11\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:37 Iteration 11 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:37 Total Energy -40.2310478983\r\n",
+      "T00 ERR ... 2023-9-1 5:22:37 DIIs error 1.36764116094e-09\r\n",
+      "T00 ERR ... 2023-9-1 5:22:37 Delta Etot -3.0340174817e-12\r\n",
+      "T00 ERR ... 2023-9-1 5:22:37 Total Energy has converged to -3.03401748e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36764116e-09\r\n",
+      "T00 ERR ... 2023-9-1 5:22:37 Final Single Point Energy -40.2310478983 Ha\r\n",
+      "T00 ERR ... 2023-9-1 5:22:37 Final Local Exc contribution -5.18429688777 Ha\r\n",
+      "T00 ERR ... 2023-9-1 5:22:37 Final Non Local Ex contribution -1.6392663765 Ha\r\n",
       "T00 ERR ...   Orbital energies: \r\n",
       "T00 ERR ...   index occupation energy(Hartree) \r\n",
       "T00 ERR ...      0      2   -10.1479575567\r\n",
@@ -14946,17 +14946,17 @@
       "T00 ERR ...     14      0   +1.0903483338\r\n",
       "T00 ERR ...     15      0   +1.0921146081\r\n",
       "T00 ERR ...     16      0   +1.7120980743\r\n",
-      "T00 ERR ... 2023-8-25 5:24:48 Electric Dipole is[e*bohr]:\r\n",
+      "T00 ERR ... 2023-9-1 5:22:37 Electric Dipole is[e*bohr]:\r\n",
       "\t\t dx=0.0183319173687\r\n",
       "\t\t dy=0.0351817247363\r\n",
       "\t\t dz=-0.014130630526\r\n",
       "T00 ERR ... Writing result to temp.orb\r\n",
-      "T00 ERR ... 2023-8-25 5:24:48 DFT calculation took 2.789151477 seconds.\r\n",
-      "T00 ERR ... 2023-8-25 5:24:48 RPA level range [0:16]\r\n",
-      "T00 ERR ... 2023-8-25 5:24:48 GW  level range [0:16]\r\n",
-      "T00 ERR ... 2023-8-25 5:24:48 BSE level range occ[0:4]  virt[5:16]\r\n",
+      "T00 ERR ... 2023-9-1 5:22:37 DFT calculation took 2.640613392 seconds.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:37 RPA level range [0:16]\r\n",
+      "T00 ERR ... 2023-9-1 5:22:37 GW  level range [0:16]\r\n",
+      "T00 ERR ... 2023-9-1 5:22:37 BSE level range occ[0:4]  virt[5:16]\r\n",
       "T00 ERR ...  BSE type: full\r\n",
-      "T00 ERR ... 2023-8-25 5:24:48 BSE Hamiltonian has size 120x120\r\n",
+      "T00 ERR ... 2023-9-1 5:22:37 BSE Hamiltonian has size 120x120\r\n",
       "T00 ERR ...  BSE without Hqp offdiagonal elements\r\n",
       "T00 ERR ...  Running GW as: G0W0\r\n",
       "T00 ERR ...  qp_sc_limit [Hartree]: 1e-05\r\n",
@@ -14971,26 +14971,26 @@
       "T00 ERR ...  QP solver: grid\r\n",
       "T00 ERR ...  QP grid steps: 1001\r\n",
       "T00 ERR ...  QP grid spacing: 0.001\r\n",
-      "T00 ERR ... 2023-8-25 5:24:48 Using 2 threads\r\n",
-      "T00 ERR ... 2023-8-25 5:24:48 Using native Eigen implementation, no BLAS overload \r\n",
-      "T00 ERR ... 2023-8-25 5:24:48 Molecule Coordinates [A] \r\n",
+      "T00 ERR ... 2023-9-1 5:22:37 Using 2 threads\r\n",
+      "T00 ERR ... 2023-9-1 5:22:37 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2023-9-1 5:22:37 Molecule Coordinates [A] \r\n",
       "T00 ERR ...     0    C   30.3000 1.2704 5.5205\r\n",
       "T00 ERR ...     1    H   31.2392 1.4802 6.0301\r\n",
       "T00 ERR ...     2    H   30.4910 0.6554 4.6433\r\n",
       "T00 ERR ...     3    H   29.8500 2.2100 5.2100\r\n",
       "T00 ERR ...     4    H   29.6200 0.7500 6.2000\r\n",
-      "T00 ERR ... 2023-8-25 5:24:48 DFT data was created by xtp\r\n",
-      "T00 ERR ... 2023-8-25 5:24:48 Loaded DFT Basis Set 3-21G\r\n",
-      "T00 ERR ... 2023-8-25 5:24:48 Filled DFT Basis of size 17\r\n",
-      "T00 ERR ... 2023-8-25 5:24:48 Loaded Auxbasis Set aux-def2-svp\r\n",
-      "T00 ERR ... 2023-8-25 5:24:48 Filled Auxbasis of size 104\r\n",
-      "T00 ERR ... 2023-8-25 5:24:48 Calculating Mmn_beta (3-center-repulsion x orbitals)  \r\n",
-      "T00 ERR ... 2023-8-25 5:24:48 Calculated Mmn_beta (3-center-repulsion x orbitals)  \r\n",
-      "T00 ERR ... 2023-8-25 5:24:48 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH\r\n",
-      "T00 ERR ... 2023-8-25 5:24:48 Set hybrid exchange factor: 0.25\r\n",
-      "T00 ERR ... 2023-8-25 5:24:48 Calculated exchange-correlation expectation values \r\n",
-      "T00 ERR ... 2023-8-25 5:24:48 Calculated Hartree exchange contribution\r\n",
-      "T00 ERR ... 2023-8-25 5:24:48 Scissor shifting DFT energies by: 0 Hrt\r\n",
+      "T00 ERR ... 2023-9-1 5:22:37 DFT data was created by xtp\r\n",
+      "T00 ERR ... 2023-9-1 5:22:37 Loaded DFT Basis Set 3-21G\r\n",
+      "T00 ERR ... 2023-9-1 5:22:37 Filled DFT Basis of size 17\r\n",
+      "T00 ERR ... 2023-9-1 5:22:37 Loaded Auxbasis Set aux-def2-svp\r\n",
+      "T00 ERR ... 2023-9-1 5:22:37 Filled Auxbasis of size 104\r\n",
+      "T00 ERR ... 2023-9-1 5:22:37 Calculating Mmn_beta (3-center-repulsion x orbitals)  \r\n",
+      "T00 ERR ... 2023-9-1 5:22:37 Calculated Mmn_beta (3-center-repulsion x orbitals)  \r\n",
+      "T00 ERR ... 2023-9-1 5:22:37 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH\r\n",
+      "T00 ERR ... 2023-9-1 5:22:37 Set hybrid exchange factor: 0.25\r\n",
+      "T00 ERR ... 2023-9-1 5:22:37 Calculated exchange-correlation expectation values \r\n",
+      "T00 ERR ... 2023-9-1 5:22:37 Calculated Hartree exchange contribution\r\n",
+      "T00 ERR ... 2023-9-1 5:22:37 Scissor shifting DFT energies by: 0 Hrt\r\n",
       "T00 ERR ...   ====== Perturbative quasiparticle energies (Hartree) ====== \r\n",
       "T00 ERR ...    DeltaHLGap = +0.215507 Hartree\r\n",
       "T00 ERR ...   Level =    0 DFT = -10.1480 VXC = -1.7031 S-X = -2.6689 S-C = +0.5631 GWA = -10.5506\r\n",
@@ -15010,8 +15010,8 @@
       "T00 ERR ...   Level =   14 DFT = +1.0903 VXC = -0.3953 S-X = -0.1271 S-C = -0.1730 GWA = +1.1857\r\n",
       "T00 ERR ...   Level =   15 DFT = +1.0921 VXC = -0.3947 S-X = -0.1268 S-C = -0.1727 GWA = +1.1873\r\n",
       "T00 ERR ...   Level =   16 DFT = +1.7121 VXC = -0.3559 S-X = -0.1045 S-C = -0.0297 GWA = +1.9338\r\n",
-      "T00 ERR ... 2023-8-25 5:24:48 Calculated offdiagonal part of Sigma  \r\n",
-      "T00 ERR ... 2023-8-25 5:24:48 Full quasiparticle Hamiltonian  \r\n",
+      "T00 ERR ... 2023-9-1 5:22:37 Calculated offdiagonal part of Sigma  \r\n",
+      "T00 ERR ... 2023-9-1 5:22:37 Full quasiparticle Hamiltonian  \r\n",
       "T00 ERR ...   ====== Diagonalized quasiparticle energies (Hartree) ====== \r\n",
       "T00 ERR ...   Level =    0 PQP = -10.550607 DQP = -10.550793 \r\n",
       "T00 ERR ...   Level =    1 PQP = -0.824121 DQP = -0.824562 \r\n",
@@ -15030,31 +15030,31 @@
       "T00 ERR ...   Level =   14 PQP = +1.185652 DQP = +1.191529 \r\n",
       "T00 ERR ...   Level =   15 PQP = +1.187269 DQP = +1.289803 \r\n",
       "T00 ERR ...   Level =   16 PQP = +1.933784 DQP = +1.947615 \r\n",
-      "T00 ERR ... 2023-8-25 5:24:48 Diagonalized QP Hamiltonian  \r\n",
-      "T00 ERR ... 2023-8-25 5:24:48 GW calculation took 0.204490118 seconds.\r\n",
-      "T00 ERR ... 2023-8-25 5:24:48 Setup Full triplet hamiltonian \r\n",
-      "T00 ERR ... 2023-8-25 5:24:48 Davidson Solver using 2 threads.\r\n",
-      "T00 ERR ... 2023-8-25 5:24:48 Tolerance : 0.0001\r\n",
-      "T00 ERR ... 2023-8-25 5:24:48 DPR Correction\r\n",
-      "T00 ERR ... 2023-8-25 5:24:48 Matrix size : 120x120\r\n",
-      "T00 ERR ... 2023-8-25 5:24:48 iter\tSearch Space\tNorm\r\n",
-      "T00 ERR ... 2023-8-25 5:24:48    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:24:48    1           35 \t 1.42e-02 \t  0.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:24:48    2           50 \t 8.62e-04 \t 10.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:24:48    3           62 \t 2.82e-05 \t 100.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:24:48 Davidson converged after 3 iterations.\r\n",
-      "T00 ERR ... 2023-8-25 5:24:48-----------------------------------\r\n",
-      "T00 ERR ... 2023-8-25 5:24:48- Davidson ran for 0.012088833secs.\r\n",
-      "T00 ERR ... 2023-8-25 5:24:48-----------------------------------\r\n",
-      "T00 ERR ... 2023-8-25 5:24:48 Solved BSE for triplets \r\n",
+      "T00 ERR ... 2023-9-1 5:22:37 Diagonalized QP Hamiltonian  \r\n",
+      "T00 ERR ... 2023-9-1 5:22:37 GW calculation took 0.188688121 seconds.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:37 Setup Full triplet hamiltonian \r\n",
+      "T00 ERR ... 2023-9-1 5:22:37 Davidson Solver using 2 threads.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:37 Tolerance : 0.0001\r\n",
+      "T00 ERR ... 2023-9-1 5:22:37 DPR Correction\r\n",
+      "T00 ERR ... 2023-9-1 5:22:37 Matrix size : 120x120\r\n",
+      "T00 ERR ... 2023-9-1 5:22:37 iter\tSearch Space\tNorm\r\n",
+      "T00 ERR ... 2023-9-1 5:22:37    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:22:37    1           35 \t 1.42e-02 \t  0.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:22:37    2           50 \t 8.62e-04 \t 10.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:22:37    3           62 \t 2.82e-05 \t 100.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:22:37 Davidson converged after 3 iterations.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:37-----------------------------------\r\n",
+      "T00 ERR ... 2023-9-1 5:22:37- Davidson ran for 0.011843414secs.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:37-----------------------------------\r\n",
+      "T00 ERR ... 2023-9-1 5:22:37 Solved BSE for triplets \r\n",
       "T00 ERR ...   ====== triplet energies (eV) ====== \r\n",
       "T00 ERR ...   T =    1 Omega = +11.593064717768 eV  lamdba = +106.96 nm <FT> = +22.7976 <K_d> = -11.2046\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =    2 Omega = +11.767679643091 eV  lamdba = +105.37 nm <FT> = +22.9495 <K_d> = -11.1819\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =    3 Omega = +11.824595608931 eV  lamdba = +104.87 nm <FT> = +22.4687 <K_d> = -10.6441\r\n",
+      "T00 ERR ...   T =    3 Omega = +11.824595608932 eV  lamdba = +104.87 nm <FT> = +22.4687 <K_d> = -10.6441\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =    4 Omega = +11.875650160853 eV  lamdba = +104.42 nm <FT> = +22.4582 <K_d> = -10.5826\r\n",
+      "T00 ERR ...   T =    4 Omega = +11.875650160854 eV  lamdba = +104.42 nm <FT> = +22.4582 <K_d> = -10.5826\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =    5 Omega = +13.658721174986 eV  lamdba = +90.78 nm <FT> = +22.2481 <K_d> = -8.5894\r\n",
       "T00 ERR ...    \r\n",
@@ -15062,35 +15062,35 @@
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =    7 Omega = +13.940927567409 eV  lamdba = +88.95 nm <FT> = +22.3937 <K_d> = -8.4528\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =    8 Omega = +14.130538416836 eV  lamdba = +87.75 nm <FT> = +22.7328 <K_d> = -8.6022\r\n",
+      "T00 ERR ...   T =    8 Omega = +14.130538416837 eV  lamdba = +87.75 nm <FT> = +22.7328 <K_d> = -8.6022\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+1    : 72.1%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =    9 Omega = +14.225578813985 eV  lamdba = +87.17 nm <FT> = +22.8416 <K_d> = -8.6161\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   10 Omega = +14.372864641927 eV  lamdba = +86.27 nm <FT> = +22.8643 <K_d> = -8.4915\r\n",
+      "T00 ERR ...   T =   10 Omega = +14.372864641928 eV  lamdba = +86.27 nm <FT> = +22.8643 <K_d> = -8.4915\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+2    : 58.2%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ... 2023-8-25 5:24:48 Setup Full singlet hamiltonian \r\n",
-      "T00 ERR ... 2023-8-25 5:24:48 Davidson Solver using 2 threads.\r\n",
-      "T00 ERR ... 2023-8-25 5:24:48 Tolerance : 0.0001\r\n",
-      "T00 ERR ... 2023-8-25 5:24:48 DPR Correction\r\n",
-      "T00 ERR ... 2023-8-25 5:24:48 Matrix size : 120x120\r\n",
-      "T00 ERR ... 2023-8-25 5:24:48 iter\tSearch Space\tNorm\r\n",
-      "T00 ERR ... 2023-8-25 5:24:48    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:24:48    1           35 \t 1.29e-02 \t  0.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:24:48    2           50 \t 9.32e-04 \t 40.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:24:48    3           61 \t 3.37e-05 \t 100.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:24:48 Davidson converged after 3 iterations.\r\n",
-      "T00 ERR ... 2023-8-25 5:24:48-----------------------------------\r\n",
-      "T00 ERR ... 2023-8-25 5:24:48- Davidson ran for 0.012911969secs.\r\n",
-      "T00 ERR ... 2023-8-25 5:24:48-----------------------------------\r\n",
-      "T00 ERR ... 2023-8-25 5:24:48 Solved BSE for singlets \r\n",
+      "T00 ERR ... 2023-9-1 5:22:37 Setup Full singlet hamiltonian \r\n",
+      "T00 ERR ... 2023-9-1 5:22:37 Davidson Solver using 2 threads.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:37 Tolerance : 0.0001\r\n",
+      "T00 ERR ... 2023-9-1 5:22:37 DPR Correction\r\n",
+      "T00 ERR ... 2023-9-1 5:22:37 Matrix size : 120x120\r\n",
+      "T00 ERR ... 2023-9-1 5:22:37 iter\tSearch Space\tNorm\r\n",
+      "T00 ERR ... 2023-9-1 5:22:37    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:22:37    1           35 \t 1.29e-02 \t  0.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:22:37    2           50 \t 9.32e-04 \t 40.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:22:37    3           61 \t 3.37e-05 \t 100.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:22:37 Davidson converged after 3 iterations.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:37-----------------------------------\r\n",
+      "T00 ERR ... 2023-9-1 5:22:37- Davidson ran for 0.018273822secs.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:37-----------------------------------\r\n",
+      "T00 ERR ... 2023-9-1 5:22:37 Solved BSE for singlets \r\n",
       "T00 ERR ...   ====== singlet energies (eV) ====== \r\n",
       "T00 ERR ...   S =    1 Omega = +13.839645778677 eV  lamdba = +89.60 nm <FT> = +21.2209 <K_x> = +0.9794 <K_d> = -8.3606\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.5288 dy = +0.4144 dz = -0.3387 |d|^2 = +0.5660 f = +0.1919\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+0    : 98.7%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =    2 Omega = +13.901164503551 eV  lamdba = +89.20 nm <FT> = +21.2944 <K_x> = +1.0310 <K_d> = -8.4241\r\n",
+      "T00 ERR ...   S =    2 Omega = +13.901164503550 eV  lamdba = +89.20 nm <FT> = +21.2944 <K_x> = +1.0310 <K_d> = -8.4241\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1972 dy = +0.6250 dz = +0.4744 |d|^2 = +0.6546 f = +0.2229\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+0    : 97.0%\r\n",
       "T00 ERR ... \r\n",
@@ -15102,12 +15102,12 @@
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1689 dy = -0.0678 dz = +0.0409 |d|^2 = +0.0348 f = +0.0124\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+1    : 76.7%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =    5 Omega = +14.601240001630 eV  lamdba = +84.92 nm <FT> = +22.7837 <K_x> = +0.3209 <K_d> = -8.5034\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0470 dy = +0.1265 dz = +0.2119 |d|^2 = +0.0631 f = +0.0226\r\n",
+      "T00 ERR ...   S =    5 Omega = +14.601240001631 eV  lamdba = +84.92 nm <FT> = +22.7837 <K_x> = +0.3209 <K_d> = -8.5034\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0470 dy = -0.1265 dz = -0.2119 |d|^2 = +0.0631 f = +0.0226\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+1    : 60.1%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    6 Omega = +14.636602211576 eV  lamdba = +84.72 nm <FT> = +22.8470 <K_x> = +0.2780 <K_d> = -8.4884\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1196 dy = -0.0241 dz = +0.0843 |d|^2 = +0.0220 f = +0.0079\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1196 dy = +0.0241 dz = -0.0843 |d|^2 = +0.0220 f = +0.0079\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+2    : 55.8%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    7 Omega = +14.990202851424 eV  lamdba = +82.72 nm <FT> = +22.8539 <K_x> = +0.7066 <K_d> = -8.5703\r\n",
@@ -15124,42 +15124,42 @@
       "T00 ERR ...   S =   10 Omega = +16.031660197433 eV  lamdba = +77.35 nm <FT> = +23.2247 <K_x> = +2.2789 <K_d> = -9.4719\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.4300 dy = -1.0756 dz = -0.8389 |d|^2 = +2.0455 f = +0.8034\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:48 BSE calculation took 0.028662264 seconds.\r\n",
-      "T00 ERR ... 2023-8-25 5:24:48 GWBSE calculation finished \r\n",
+      "T00 ERR ... 2023-9-1 5:22:37 BSE calculation took 0.033786039 seconds.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:37 GWBSE calculation finished \r\n",
       "T00 ERR ... Next State is: s1\r\n",
-      "T00 ERR ... 2023-8-25 5:24:48 Evaluating polarregion 1\r\n",
-      "T00 ERR ... 2023-8-25 5:24:48 Evaluating interaction between polarregion 1 and qmregion 0\r\n",
+      "T00 ERR ... 2023-9-1 5:22:37 Evaluating polarregion 1\r\n",
+      "T00 ERR ... 2023-9-1 5:22:37 Evaluating interaction between polarregion 1 and qmregion 0\r\n",
       "T00 ERR ... Next State is: s1\r\n",
-      "T00 ERR ... 2023-8-25 5:24:49 Evaluating interaction between polarregion 1 and staticregion 2\r\n",
-      "T00 ERR ... 2023-8-25 5:24:49 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n",
-      "T00 ERR ... 2023-8-25 5:24:49 CG: #iterations: 4, estimated error: 2.79197056174e-05\r\n",
+      "T00 ERR ... 2023-9-1 5:22:38 Evaluating interaction between polarregion 1 and staticregion 2\r\n",
+      "T00 ERR ... 2023-9-1 5:22:38 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:38 CG: #iterations: 4, estimated error: 2.79197056175e-05\r\n",
       "T00 ERR ...   Total static energy [hrt]= 0.0009102654542\r\n",
       "T00 ERR ...   Total polar energy [hrt]= 0.0007888332959\r\n",
       "T00 ERR ...  Total energy [hrt]= 0.00169909875\r\n",
-      "T00 ERR ... 2023-8-25 5:24:49 Evaluating staticregion 2\r\n",
-      "T00 ERR ... 2023-8-25 5:24:49 Writing checkpoint to checkpoint_iter_5.hdf5\r\n",
-      "T00 ERR ...  Region:qmregion 0 is not converged deltaE=5.867575394e-05 RMS Dmat=0.002859480376 MaxDmat=0.01648145294\r\n",
-      "T00 ERR ... 2023-8-25 5:24:49 Region:polarregion 1 is converged deltaE=3.014195544e-05\r\n",
-      "T00 ERR ... 2023-8-25 5:24:49 --Total Energy all regions -39.72075119\r\n",
-      "T00 ERR ... 2023-8-25 5:24:49 --Inter Region SCF Iteration 6 of 50\r\n",
-      "T00 ERR ... 2023-8-25 5:24:49 Evaluating qmregion 0\r\n",
-      "T00 ERR ... 2023-8-25 5:24:49 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
-      "T00 ERR ... 2023-8-25 5:24:49 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
+      "T00 ERR ... 2023-9-1 5:22:38 Evaluating staticregion 2\r\n",
+      "T00 ERR ... 2023-9-1 5:22:38 Writing checkpoint to checkpoint_iter_5.hdf5\r\n",
+      "T00 ERR ...  Region:qmregion 0 is not converged deltaE=5.867575393e-05 RMS Dmat=0.002859480376 MaxDmat=0.01648145294\r\n",
+      "T00 ERR ... 2023-9-1 5:22:38 Region:polarregion 1 is converged deltaE=3.014195544e-05\r\n",
+      "T00 ERR ... 2023-9-1 5:22:38 --Total Energy all regions -39.72075119\r\n",
+      "T00 ERR ... 2023-9-1 5:22:38 --Inter Region SCF Iteration 6 of 50\r\n",
+      "T00 ERR ... 2023-9-1 5:22:38 Evaluating qmregion 0\r\n",
+      "T00 ERR ... 2023-9-1 5:22:38 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
+      "T00 ERR ... 2023-9-1 5:22:38 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
       "T00 ERR ... Running DFT calculation\r\n",
-      "T00 ERR ... 2023-8-25 5:24:49 Using 2 threads\r\n",
-      "T00 ERR ... 2023-8-25 5:24:49 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2023-9-1 5:22:38 Using 2 threads\r\n",
+      "T00 ERR ... 2023-9-1 5:22:38 Using native Eigen implementation, no BLAS overload \r\n",
       "T00 ERR ...  Molecule Coordinates [A] \r\n",
       "T00 ERR ...   C   +30.3000 +1.2704 +5.5205\r\n",
       "T00 ERR ...   H   +31.2392 +1.4802 +6.0301\r\n",
       "T00 ERR ...   H   +30.4910 +0.6554 +4.6433\r\n",
       "T00 ERR ...   H   +29.8500 +2.2100 +5.2100\r\n",
       "T00 ERR ...   H   +29.6200 +0.7500 +6.2000\r\n",
-      "T00 ERR ... 2023-8-25 5:24:49 Loaded DFT Basis Set 3-21G with 17 functions\r\n",
-      "T00 ERR ... 2023-8-25 5:24:49 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
-      "T00 ERR ... 2023-8-25 5:24:49 Total number of electrons: 10\r\n",
-      "T00 ERR ... 2023-8-25 5:24:49 Smallest value of AOOverlap matrix is 0.03364074275\r\n",
-      "T00 ERR ... 2023-8-25 5:24:49 Removed 0 basisfunction from inverse overlap matrix\r\n",
-      "T00 ERR ... 2023-8-25 5:24:49 Convergence Options:\r\n",
+      "T00 ERR ... 2023-9-1 5:22:38 Loaded DFT Basis Set 3-21G with 17 functions\r\n",
+      "T00 ERR ... 2023-9-1 5:22:38 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
+      "T00 ERR ... 2023-9-1 5:22:38 Total number of electrons: 10\r\n",
+      "T00 ERR ... 2023-9-1 5:22:38 Smallest value of AOOverlap matrix is 0.03364074275\r\n",
+      "T00 ERR ... 2023-9-1 5:22:38 Removed 0 basisfunction from inverse overlap matrix\r\n",
+      "T00 ERR ... 2023-9-1 5:22:38 Convergence Options:\r\n",
       "T00 ERR ... \t\t Delta E [Ha]: 1e-07\r\n",
       "T00 ERR ... \t\t DIIS max error: 1e-07\r\n",
       "T00 ERR ... \t\t DIIS histlength: 20\r\n",
@@ -15169,10 +15169,10 @@
       "T00 ERR ... \t\t Levelshift[Ha]: 0\r\n",
       "T00 ERR ... \t\t Levelshift end: 0.2\r\n",
       "T00 ERR ... \t\t Mixing Parameter alpha: 0.7\r\n",
-      "T00 ERR ... 2023-8-25 5:24:49 Setup invariant parts of Electron Repulsion integrals \r\n",
-      "T00 ERR ... 2023-8-25 5:24:49 Constructed independent particle hamiltonian \r\n",
-      "T00 ERR ... 2023-8-25 5:24:49 Nuclear Repulsion Energy is 13.4434088\r\n",
-      "T00 ERR ... 2023-8-25 5:24:49 1350 External sites\r\n",
+      "T00 ERR ... 2023-9-1 5:22:38 Setup invariant parts of Electron Repulsion integrals \r\n",
+      "T00 ERR ... 2023-9-1 5:22:38 Constructed independent particle hamiltonian \r\n",
+      "T00 ERR ... 2023-9-1 5:22:38 Nuclear Repulsion Energy is 13.4434088\r\n",
+      "T00 ERR ... 2023-9-1 5:22:38 1350 External sites\r\n",
       "T00 ERR ...  Name      Coordinates[a0]     charge[e]         dipole[e*a0]    \r\n",
       "T00 ERR ...   C   +63.8902 +7.9543 +11.0171   -0.3282   +0.0088 +0.0009 -0.0060\r\n",
       "T00 ERR ...   H   +62.3892 +6.5470 +10.9796   +0.0824   +0.0093 +0.0026 -0.0000\r\n",
@@ -15226,78 +15226,78 @@
       "T00 ERR ...   H   +63.3627 +17.1020 +18.3492   +0.0819   -0.0014 -0.0005 +0.0014\r\n",
       "T00 ERR ...               ... (1300 sites not displayed)\r\n",
       "\r\n",
-      "T00 ERR ... 2023-8-25 5:24:49 Filled DFT external multipole potential matrix\r\n",
-      "T00 ERR ... 2023-8-25 5:24:49 Nuclei-external site interaction energy 0.0204347161\r\n",
-      "T00 ERR ... 2023-8-25 5:24:49 Using hybrid functional with alpha=0.25\r\n",
-      "T00 ERR ... 2023-8-25 5:24:49 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
-      "T00 ERR ... 2023-8-25 5:24:49 Setup Initial Guess using: atom\r\n",
-      "T00 ERR ... 2023-8-25 5:24:49 Calculating atom density for Cadding at \r\n",
+      "T00 ERR ... 2023-9-1 5:22:38 Filled DFT external multipole potential matrix\r\n",
+      "T00 ERR ... 2023-9-1 5:22:38 Nuclei-external site interaction energy 0.0204347161\r\n",
+      "T00 ERR ... 2023-9-1 5:22:38 Using hybrid functional with alpha=0.25\r\n",
+      "T00 ERR ... 2023-9-1 5:22:38 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
+      "T00 ERR ... 2023-9-1 5:22:38 Setup Initial Guess using: atom\r\n",
+      "T00 ERR ... 2023-9-1 5:22:38 Calculating atom density for Cadding at \r\n",
       " position\r\n",
       "\r\n",
-      "T00 ERR ... 2023-8-25 5:24:50 Calculating atom density for Hadding at \r\n",
+      "T00 ERR ... 2023-9-1 5:22:39 Calculating atom density for Hadding at \r\n",
       " position\r\n",
       "\r\n",
-      "T00 ERR ... 2023-8-25 5:24:50 STARTING SCF cycle\r\n",
+      "T00 ERR ... 2023-9-1 5:22:39 STARTING SCF cycle\r\n",
       "T00 ERR ...  --------------------------------------------------------------------------\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:50 Iteration 1 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:50 Total Energy -40.1456999885\r\n",
-      "T00 ERR ... 2023-8-25 5:24:50 DIIs error 0.219656595376\r\n",
-      "T00 ERR ... 2023-8-25 5:24:50 Delta Etot 0\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:50 Iteration 2 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:50 Total Energy -40.1816183995\r\n",
-      "T00 ERR ... 2023-8-25 5:24:50 DIIs error 0.128764123013\r\n",
-      "T00 ERR ... 2023-8-25 5:24:50 Delta Etot -0.0359184109961\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:50 Iteration 3 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:51 Total Energy -40.1980926253\r\n",
-      "T00 ERR ... 2023-8-25 5:24:51 DIIs error 0.0793380568513\r\n",
-      "T00 ERR ... 2023-8-25 5:24:51 Delta Etot -0.0164742257879\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:51 Iteration 4 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:51 Total Energy -40.2287533453\r\n",
-      "T00 ERR ... 2023-8-25 5:24:51 DIIs error 0.0296194045295\r\n",
-      "T00 ERR ... 2023-8-25 5:24:51 Delta Etot -0.0306607200514\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:51 Iteration 5 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:51 Total Energy -40.2286454607\r\n",
-      "T00 ERR ... 2023-8-25 5:24:51 DIIs error 0.031199442009\r\n",
-      "T00 ERR ... 2023-8-25 5:24:51 Delta Etot 0.000107884684709\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:51 Iteration 6 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:51 Total Energy -40.2309967932\r\n",
-      "T00 ERR ... 2023-8-25 5:24:51 DIIs error 0.000318959743556\r\n",
-      "T00 ERR ... 2023-8-25 5:24:51 Delta Etot -0.00235133250548\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:51 Iteration 7 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:51 Total Energy -40.2309970481\r\n",
-      "T00 ERR ... 2023-8-25 5:24:51 DIIs error 2.04495632787e-05\r\n",
-      "T00 ERR ... 2023-8-25 5:24:51 Delta Etot -2.54907199349e-07\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:51 Iteration 8 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:51 Total Energy -40.2309970483\r\n",
-      "T00 ERR ... 2023-8-25 5:24:51 DIIs error 1.0822344237e-05\r\n",
-      "T00 ERR ... 2023-8-25 5:24:51 Delta Etot -2.43460362981e-10\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:51 Iteration 9 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:51 Total Energy -40.2309970487\r\n",
-      "T00 ERR ... 2023-8-25 5:24:51 DIIs error 3.4737380943e-06\r\n",
-      "T00 ERR ... 2023-8-25 5:24:51 Delta Etot -3.90045329368e-10\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:51 Iteration 10 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:51 Total Energy -40.2309970487\r\n",
-      "T00 ERR ... 2023-8-25 5:24:51 DIIs error 9.07910951646e-07\r\n",
-      "T00 ERR ... 2023-8-25 5:24:51 Delta Etot -4.4686032652e-11\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:51 Iteration 11 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:52 Total Energy -40.2309970488\r\n",
-      "T00 ERR ... 2023-8-25 5:24:52 DIIs error 1.36524443526e-09\r\n",
-      "T00 ERR ... 2023-8-25 5:24:52 Delta Etot -2.90611978926e-12\r\n",
-      "T00 ERR ... 2023-8-25 5:24:52 Total Energy has converged to -2.90611979e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36524444e-09\r\n",
-      "T00 ERR ... 2023-8-25 5:24:52 Final Single Point Energy -40.2309970488 Ha\r\n",
-      "T00 ERR ... 2023-8-25 5:24:52 Final Local Exc contribution -5.18429673679 Ha\r\n",
-      "T00 ERR ... 2023-8-25 5:24:52 Final Non Local Ex contribution -1.63926632589 Ha\r\n",
+      "T00 ERR ... 2023-9-1 5:22:39 Iteration 1 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:39 Total Energy -40.1456999885\r\n",
+      "T00 ERR ... 2023-9-1 5:22:39 DIIs error 0.219656595376\r\n",
+      "T00 ERR ... 2023-9-1 5:22:39 Delta Etot 0\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:39 Iteration 2 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:40 Total Energy -40.1816183995\r\n",
+      "T00 ERR ... 2023-9-1 5:22:40 DIIs error 0.128764123013\r\n",
+      "T00 ERR ... 2023-9-1 5:22:40 Delta Etot -0.0359184109961\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:40 Iteration 3 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:40 Total Energy -40.1980926253\r\n",
+      "T00 ERR ... 2023-9-1 5:22:40 DIIs error 0.0793380568513\r\n",
+      "T00 ERR ... 2023-9-1 5:22:40 Delta Etot -0.0164742257879\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:40 Iteration 4 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:40 Total Energy -40.2287533453\r\n",
+      "T00 ERR ... 2023-9-1 5:22:40 DIIs error 0.0296194045295\r\n",
+      "T00 ERR ... 2023-9-1 5:22:40 Delta Etot -0.0306607200514\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:40 Iteration 5 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:40 Total Energy -40.2286454607\r\n",
+      "T00 ERR ... 2023-9-1 5:22:40 DIIs error 0.031199442009\r\n",
+      "T00 ERR ... 2023-9-1 5:22:40 Delta Etot 0.000107884684731\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:40 Iteration 6 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:40 Total Energy -40.2309967932\r\n",
+      "T00 ERR ... 2023-9-1 5:22:40 DIIs error 0.000318959743579\r\n",
+      "T00 ERR ... 2023-9-1 5:22:40 Delta Etot -0.00235133250543\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:40 Iteration 7 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:40 Total Energy -40.2309970481\r\n",
+      "T00 ERR ... 2023-9-1 5:22:40 DIIs error 2.04495632878e-05\r\n",
+      "T00 ERR ... 2023-9-1 5:22:40 Delta Etot -2.54907220665e-07\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:40 Iteration 8 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:40 Total Energy -40.2309970483\r\n",
+      "T00 ERR ... 2023-9-1 5:22:40 DIIs error 1.0822344245e-05\r\n",
+      "T00 ERR ... 2023-9-1 5:22:40 Delta Etot -2.43502995545e-10\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:40 Iteration 9 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:40 Total Energy -40.2309970487\r\n",
+      "T00 ERR ... 2023-9-1 5:22:40 DIIs error 3.47373810521e-06\r\n",
+      "T00 ERR ... 2023-9-1 5:22:40 Delta Etot -3.90045329368e-10\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:40 Iteration 10 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:41 Total Energy -40.2309970487\r\n",
+      "T00 ERR ... 2023-9-1 5:22:41 DIIs error 9.07910969217e-07\r\n",
+      "T00 ERR ... 2023-9-1 5:22:41 Delta Etot -4.46789272246e-11\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:41 Iteration 11 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:41 Total Energy -40.2309970488\r\n",
+      "T00 ERR ... 2023-9-1 5:22:41 DIIs error 1.36526557838e-09\r\n",
+      "T00 ERR ... 2023-9-1 5:22:41 Delta Etot -2.89190893454e-12\r\n",
+      "T00 ERR ... 2023-9-1 5:22:41 Total Energy has converged to -2.89190893e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36526558e-09\r\n",
+      "T00 ERR ... 2023-9-1 5:22:41 Final Single Point Energy -40.2309970488 Ha\r\n",
+      "T00 ERR ... 2023-9-1 5:22:41 Final Local Exc contribution -5.18429673679 Ha\r\n",
+      "T00 ERR ... 2023-9-1 5:22:41 Final Non Local Ex contribution -1.63926632589 Ha\r\n",
       "T00 ERR ...   Orbital energies: \r\n",
       "T00 ERR ...   index occupation energy(Hartree) \r\n",
       "T00 ERR ...      0      2   -10.1479524769\r\n",
@@ -15317,17 +15317,17 @@
       "T00 ERR ...     14      0   +1.0903893072\r\n",
       "T00 ERR ...     15      0   +1.0921185208\r\n",
       "T00 ERR ...     16      0   +1.7121036372\r\n",
-      "T00 ERR ... 2023-8-25 5:24:52 Electric Dipole is[e*bohr]:\r\n",
+      "T00 ERR ... 2023-9-1 5:22:41 Electric Dipole is[e*bohr]:\r\n",
       "\t\t dx=0.0188937217358\r\n",
       "\t\t dy=0.035289848783\r\n",
       "\t\t dz=-0.0142242586416\r\n",
       "T00 ERR ... Writing result to temp.orb\r\n",
-      "T00 ERR ... 2023-8-25 5:24:52 DFT calculation took 2.78321002 seconds.\r\n",
-      "T00 ERR ... 2023-8-25 5:24:52 RPA level range [0:16]\r\n",
-      "T00 ERR ... 2023-8-25 5:24:52 GW  level range [0:16]\r\n",
-      "T00 ERR ... 2023-8-25 5:24:52 BSE level range occ[0:4]  virt[5:16]\r\n",
+      "T00 ERR ... 2023-9-1 5:22:41 DFT calculation took 2.860706412 seconds.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:41 RPA level range [0:16]\r\n",
+      "T00 ERR ... 2023-9-1 5:22:41 GW  level range [0:16]\r\n",
+      "T00 ERR ... 2023-9-1 5:22:41 BSE level range occ[0:4]  virt[5:16]\r\n",
       "T00 ERR ...  BSE type: full\r\n",
-      "T00 ERR ... 2023-8-25 5:24:52 BSE Hamiltonian has size 120x120\r\n",
+      "T00 ERR ... 2023-9-1 5:22:41 BSE Hamiltonian has size 120x120\r\n",
       "T00 ERR ...  BSE without Hqp offdiagonal elements\r\n",
       "T00 ERR ...  Running GW as: G0W0\r\n",
       "T00 ERR ...  qp_sc_limit [Hartree]: 1e-05\r\n",
@@ -15342,26 +15342,26 @@
       "T00 ERR ...  QP solver: grid\r\n",
       "T00 ERR ...  QP grid steps: 1001\r\n",
       "T00 ERR ...  QP grid spacing: 0.001\r\n",
-      "T00 ERR ... 2023-8-25 5:24:52 Using 2 threads\r\n",
-      "T00 ERR ... 2023-8-25 5:24:52 Using native Eigen implementation, no BLAS overload \r\n",
-      "T00 ERR ... 2023-8-25 5:24:52 Molecule Coordinates [A] \r\n",
+      "T00 ERR ... 2023-9-1 5:22:41 Using 2 threads\r\n",
+      "T00 ERR ... 2023-9-1 5:22:41 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2023-9-1 5:22:41 Molecule Coordinates [A] \r\n",
       "T00 ERR ...     0    C   30.3000 1.2704 5.5205\r\n",
       "T00 ERR ...     1    H   31.2392 1.4802 6.0301\r\n",
       "T00 ERR ...     2    H   30.4910 0.6554 4.6433\r\n",
       "T00 ERR ...     3    H   29.8500 2.2100 5.2100\r\n",
       "T00 ERR ...     4    H   29.6200 0.7500 6.2000\r\n",
-      "T00 ERR ... 2023-8-25 5:24:52 DFT data was created by xtp\r\n",
-      "T00 ERR ... 2023-8-25 5:24:52 Loaded DFT Basis Set 3-21G\r\n",
-      "T00 ERR ... 2023-8-25 5:24:52 Filled DFT Basis of size 17\r\n",
-      "T00 ERR ... 2023-8-25 5:24:52 Loaded Auxbasis Set aux-def2-svp\r\n",
-      "T00 ERR ... 2023-8-25 5:24:52 Filled Auxbasis of size 104\r\n",
-      "T00 ERR ... 2023-8-25 5:24:52 Calculating Mmn_beta (3-center-repulsion x orbitals)  \r\n",
-      "T00 ERR ... 2023-8-25 5:24:52 Calculated Mmn_beta (3-center-repulsion x orbitals)  \r\n",
-      "T00 ERR ... 2023-8-25 5:24:52 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH\r\n",
-      "T00 ERR ... 2023-8-25 5:24:52 Set hybrid exchange factor: 0.25\r\n",
-      "T00 ERR ... 2023-8-25 5:24:52 Calculated exchange-correlation expectation values \r\n",
-      "T00 ERR ... 2023-8-25 5:24:52 Calculated Hartree exchange contribution\r\n",
-      "T00 ERR ... 2023-8-25 5:24:52 Scissor shifting DFT energies by: 0 Hrt\r\n",
+      "T00 ERR ... 2023-9-1 5:22:41 DFT data was created by xtp\r\n",
+      "T00 ERR ... 2023-9-1 5:22:41 Loaded DFT Basis Set 3-21G\r\n",
+      "T00 ERR ... 2023-9-1 5:22:41 Filled DFT Basis of size 17\r\n",
+      "T00 ERR ... 2023-9-1 5:22:41 Loaded Auxbasis Set aux-def2-svp\r\n",
+      "T00 ERR ... 2023-9-1 5:22:41 Filled Auxbasis of size 104\r\n",
+      "T00 ERR ... 2023-9-1 5:22:41 Calculating Mmn_beta (3-center-repulsion x orbitals)  \r\n",
+      "T00 ERR ... 2023-9-1 5:22:41 Calculated Mmn_beta (3-center-repulsion x orbitals)  \r\n",
+      "T00 ERR ... 2023-9-1 5:22:41 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH\r\n",
+      "T00 ERR ... 2023-9-1 5:22:41 Set hybrid exchange factor: 0.25\r\n",
+      "T00 ERR ... 2023-9-1 5:22:41 Calculated exchange-correlation expectation values \r\n",
+      "T00 ERR ... 2023-9-1 5:22:41 Calculated Hartree exchange contribution\r\n",
+      "T00 ERR ... 2023-9-1 5:22:41 Scissor shifting DFT energies by: 0 Hrt\r\n",
       "T00 ERR ...   ====== Perturbative quasiparticle energies (Hartree) ====== \r\n",
       "T00 ERR ...    DeltaHLGap = +0.215511 Hartree\r\n",
       "T00 ERR ...   Level =    0 DFT = -10.1480 VXC = -1.7031 S-X = -2.6689 S-C = +0.5631 GWA = -10.5506\r\n",
@@ -15381,8 +15381,8 @@
       "T00 ERR ...   Level =   14 DFT = +1.0904 VXC = -0.3953 S-X = -0.1271 S-C = -0.1730 GWA = +1.1857\r\n",
       "T00 ERR ...   Level =   15 DFT = +1.0921 VXC = -0.3946 S-X = -0.1268 S-C = -0.1726 GWA = +1.1873\r\n",
       "T00 ERR ...   Level =   16 DFT = +1.7121 VXC = -0.3559 S-X = -0.1045 S-C = -0.0297 GWA = +1.9338\r\n",
-      "T00 ERR ... 2023-8-25 5:24:52 Calculated offdiagonal part of Sigma  \r\n",
-      "T00 ERR ... 2023-8-25 5:24:52 Full quasiparticle Hamiltonian  \r\n",
+      "T00 ERR ... 2023-9-1 5:22:41 Calculated offdiagonal part of Sigma  \r\n",
+      "T00 ERR ... 2023-9-1 5:22:41 Full quasiparticle Hamiltonian  \r\n",
       "T00 ERR ...   ====== Diagonalized quasiparticle energies (Hartree) ====== \r\n",
       "T00 ERR ...   Level =    0 PQP = -10.550602 DQP = -10.550788 \r\n",
       "T00 ERR ...   Level =    1 PQP = -0.824116 DQP = -0.824559 \r\n",
@@ -15401,23 +15401,23 @@
       "T00 ERR ...   Level =   14 PQP = +1.185687 DQP = +1.191528 \r\n",
       "T00 ERR ...   Level =   15 PQP = +1.187296 DQP = +1.289803 \r\n",
       "T00 ERR ...   Level =   16 PQP = +1.933786 DQP = +1.947617 \r\n",
-      "T00 ERR ... 2023-8-25 5:24:52 Diagonalized QP Hamiltonian  \r\n",
-      "T00 ERR ... 2023-8-25 5:24:52 GW calculation took 0.200952877 seconds.\r\n",
-      "T00 ERR ... 2023-8-25 5:24:52 Setup Full triplet hamiltonian \r\n",
-      "T00 ERR ... 2023-8-25 5:24:52 Davidson Solver using 2 threads.\r\n",
-      "T00 ERR ... 2023-8-25 5:24:52 Tolerance : 0.0001\r\n",
-      "T00 ERR ... 2023-8-25 5:24:52 DPR Correction\r\n",
-      "T00 ERR ... 2023-8-25 5:24:52 Matrix size : 120x120\r\n",
-      "T00 ERR ... 2023-8-25 5:24:52 iter\tSearch Space\tNorm\r\n",
-      "T00 ERR ... 2023-8-25 5:24:52    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:24:52    1           35 \t 1.41e-02 \t  0.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:24:52    2           50 \t 8.61e-04 \t 10.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:24:52    3           62 \t 2.81e-05 \t 100.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:24:52 Davidson converged after 3 iterations.\r\n",
-      "T00 ERR ... 2023-8-25 5:24:52-----------------------------------\r\n",
-      "T00 ERR ... 2023-8-25 5:24:52- Davidson ran for 0.011683378secs.\r\n",
-      "T00 ERR ... 2023-8-25 5:24:52-----------------------------------\r\n",
-      "T00 ERR ... 2023-8-25 5:24:52 Solved BSE for triplets \r\n",
+      "T00 ERR ... 2023-9-1 5:22:41 Diagonalized QP Hamiltonian  \r\n",
+      "T00 ERR ... 2023-9-1 5:22:41 GW calculation took 0.187178723 seconds.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:41 Setup Full triplet hamiltonian \r\n",
+      "T00 ERR ... 2023-9-1 5:22:41 Davidson Solver using 2 threads.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:41 Tolerance : 0.0001\r\n",
+      "T00 ERR ... 2023-9-1 5:22:41 DPR Correction\r\n",
+      "T00 ERR ... 2023-9-1 5:22:41 Matrix size : 120x120\r\n",
+      "T00 ERR ... 2023-9-1 5:22:41 iter\tSearch Space\tNorm\r\n",
+      "T00 ERR ... 2023-9-1 5:22:41    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:22:41    1           35 \t 1.41e-02 \t  0.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:22:41    2           50 \t 8.61e-04 \t 10.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:22:41    3           62 \t 2.81e-05 \t 100.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:22:41 Davidson converged after 3 iterations.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:41-----------------------------------\r\n",
+      "T00 ERR ... 2023-9-1 5:22:41- Davidson ran for 0.015281318secs.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:41-----------------------------------\r\n",
+      "T00 ERR ... 2023-9-1 5:22:41 Solved BSE for triplets \r\n",
       "T00 ERR ...   ====== triplet energies (eV) ====== \r\n",
       "T00 ERR ...   T =    1 Omega = +11.591622701921 eV  lamdba = +106.97 nm <FT> = +22.7934 <K_d> = -11.2018\r\n",
       "T00 ERR ...    \r\n",
@@ -15433,47 +15433,47 @@
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =    7 Omega = +13.942229649741 eV  lamdba = +88.94 nm <FT> = +22.3946 <K_d> = -8.4523\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =    8 Omega = +14.130018412425 eV  lamdba = +87.76 nm <FT> = +22.7319 <K_d> = -8.6019\r\n",
+      "T00 ERR ...   T =    8 Omega = +14.130018412426 eV  lamdba = +87.76 nm <FT> = +22.7319 <K_d> = -8.6019\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+1    : 72.1%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =    9 Omega = +14.226017803698 eV  lamdba = +87.16 nm <FT> = +22.8417 <K_d> = -8.6157\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   10 Omega = +14.373871220742 eV  lamdba = +86.27 nm <FT> = +22.8652 <K_d> = -8.4914\r\n",
+      "T00 ERR ...   T =   10 Omega = +14.373871220743 eV  lamdba = +86.27 nm <FT> = +22.8652 <K_d> = -8.4914\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+2    : 57.1%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ... 2023-8-25 5:24:52 Setup Full singlet hamiltonian \r\n",
-      "T00 ERR ... 2023-8-25 5:24:52 Davidson Solver using 2 threads.\r\n",
-      "T00 ERR ... 2023-8-25 5:24:52 Tolerance : 0.0001\r\n",
-      "T00 ERR ... 2023-8-25 5:24:52 DPR Correction\r\n",
-      "T00 ERR ... 2023-8-25 5:24:52 Matrix size : 120x120\r\n",
-      "T00 ERR ... 2023-8-25 5:24:52 iter\tSearch Space\tNorm\r\n",
-      "T00 ERR ... 2023-8-25 5:24:52    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:24:52    1           35 \t 1.29e-02 \t  0.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:24:52    2           50 \t 9.32e-04 \t 40.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:24:52    3           61 \t 3.38e-05 \t 100.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:24:52 Davidson converged after 3 iterations.\r\n",
-      "T00 ERR ... 2023-8-25 5:24:52-----------------------------------\r\n",
-      "T00 ERR ... 2023-8-25 5:24:52- Davidson ran for 0.012859597secs.\r\n",
-      "T00 ERR ... 2023-8-25 5:24:52-----------------------------------\r\n",
-      "T00 ERR ... 2023-8-25 5:24:52 Solved BSE for singlets \r\n",
+      "T00 ERR ... 2023-9-1 5:22:41 Setup Full singlet hamiltonian \r\n",
+      "T00 ERR ... 2023-9-1 5:22:41 Davidson Solver using 2 threads.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:41 Tolerance : 0.0001\r\n",
+      "T00 ERR ... 2023-9-1 5:22:41 DPR Correction\r\n",
+      "T00 ERR ... 2023-9-1 5:22:41 Matrix size : 120x120\r\n",
+      "T00 ERR ... 2023-9-1 5:22:41 iter\tSearch Space\tNorm\r\n",
+      "T00 ERR ... 2023-9-1 5:22:41    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:22:41    1           35 \t 1.29e-02 \t  0.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:22:41    2           50 \t 9.32e-04 \t 40.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:22:41    3           61 \t 3.38e-05 \t 100.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:22:41 Davidson converged after 3 iterations.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:41-----------------------------------\r\n",
+      "T00 ERR ... 2023-9-1 5:22:41- Davidson ran for 0.012444915secs.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:41-----------------------------------\r\n",
+      "T00 ERR ... 2023-9-1 5:22:41 Solved BSE for singlets \r\n",
       "T00 ERR ...   ====== singlet energies (eV) ====== \r\n",
       "T00 ERR ...   S =    1 Omega = +13.839021873090 eV  lamdba = +89.60 nm <FT> = +21.2209 <K_x> = +0.9784 <K_d> = -8.3602\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.5296 dy = -0.4114 dz = +0.3392 |d|^2 = +0.5647 f = +0.1915\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+0    : 98.7%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    2 Omega = +13.900473161880 eV  lamdba = +89.21 nm <FT> = +21.2941 <K_x> = +1.0297 <K_d> = -8.4233\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1930 dy = -0.6254 dz = -0.4737 |d|^2 = +0.6528 f = +0.2223\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1930 dy = +0.6254 dz = +0.4737 |d|^2 = +0.6528 f = +0.2223\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+0    : 97.0%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    3 Omega = +13.965874301220 eV  lamdba = +88.79 nm <FT> = +21.3569 <K_x> = +1.1849 <K_d> = -8.5759\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.6224 dy = -0.3166 dz = +0.6421 |d|^2 = +0.8999 f = +0.3079\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.6224 dy = +0.3166 dz = -0.6421 |d|^2 = +0.8999 f = +0.3079\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+0    : 97.5%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    4 Omega = +14.551521590708 eV  lamdba = +85.21 nm <FT> = +22.7172 <K_x> = +0.3379 <K_d> = -8.5036\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1697 dy = +0.0691 dz = -0.0427 |d|^2 = +0.0354 f = +0.0126\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+1    : 76.9%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =    5 Omega = +14.601199370555 eV  lamdba = +84.92 nm <FT> = +22.7829 <K_x> = +0.3222 <K_d> = -8.5039\r\n",
+      "T00 ERR ...   S =    5 Omega = +14.601199370556 eV  lamdba = +84.92 nm <FT> = +22.7829 <K_x> = +0.3222 <K_d> = -8.5039\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0465 dy = -0.1282 dz = -0.2142 |d|^2 = +0.0645 f = +0.0231\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+1    : 60.4%\r\n",
       "T00 ERR ... \r\n",
@@ -15484,53 +15484,53 @@
       "T00 ERR ...   S =    7 Omega = +14.990522848015 eV  lamdba = +82.72 nm <FT> = +22.8541 <K_x> = +0.7066 <K_d> = -8.5702\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0542 dy = -0.0870 dz = -0.0606 |d|^2 = +0.0142 f = +0.0052\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =    8 Omega = +15.014389990470 eV  lamdba = +82.59 nm <FT> = +22.9061 <K_x> = +0.6675 <K_d> = -8.5592\r\n",
+      "T00 ERR ...   S =    8 Omega = +15.014389990471 eV  lamdba = +82.59 nm <FT> = +22.9061 <K_x> = +0.6675 <K_d> = -8.5592\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0192 dy = -0.0442 dz = +0.0312 |d|^2 = +0.0033 f = +0.0012\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+3    : 70.2%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =    9 Omega = +15.999102976035 eV  lamdba = +77.50 nm <FT> = +23.1687 <K_x> = +2.1895 <K_d> = -9.3590\r\n",
+      "T00 ERR ...   S =    9 Omega = +15.999102976036 eV  lamdba = +77.50 nm <FT> = +23.1687 <K_x> = +2.1895 <K_d> = -9.3590\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.8962 dy = -0.8748 dz = +0.5851 |d|^2 = +1.9108 f = +0.7490\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+1    : 60.3%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   10 Omega = +16.031749344903 eV  lamdba = +77.35 nm <FT> = +23.2249 <K_x> = +2.2793 <K_d> = -9.4725\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.4357 dy = +1.0789 dz = +0.8320 |d|^2 = +2.0461 f = +0.8037\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:52 BSE calculation took 0.028121231 seconds.\r\n",
-      "T00 ERR ... 2023-8-25 5:24:52 GWBSE calculation finished \r\n",
+      "T00 ERR ... 2023-9-1 5:22:41 BSE calculation took 0.031260337 seconds.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:41 GWBSE calculation finished \r\n",
       "T00 ERR ... Next State is: s1\r\n",
-      "T00 ERR ... 2023-8-25 5:24:52 Evaluating polarregion 1\r\n",
-      "T00 ERR ... 2023-8-25 5:24:52 Evaluating interaction between polarregion 1 and qmregion 0\r\n",
+      "T00 ERR ... 2023-9-1 5:22:41 Evaluating polarregion 1\r\n",
+      "T00 ERR ... 2023-9-1 5:22:41 Evaluating interaction between polarregion 1 and qmregion 0\r\n",
       "T00 ERR ... Next State is: s1\r\n",
-      "T00 ERR ... 2023-8-25 5:24:52 Evaluating interaction between polarregion 1 and staticregion 2\r\n",
-      "T00 ERR ... 2023-8-25 5:24:52 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n",
-      "T00 ERR ... 2023-8-25 5:24:52 CG: #iterations: 3, estimated error: 4.09466171254e-05\r\n",
+      "T00 ERR ... 2023-9-1 5:22:41 Evaluating interaction between polarregion 1 and staticregion 2\r\n",
+      "T00 ERR ... 2023-9-1 5:22:41 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:41 CG: #iterations: 3, estimated error: 4.09466171215e-05\r\n",
       "T00 ERR ...   Total static energy [hrt]= 0.0009102654542\r\n",
       "T00 ERR ...   Total polar energy [hrt]= 0.0008027741751\r\n",
       "T00 ERR ...  Total energy [hrt]= 0.001713039629\r\n",
-      "T00 ERR ... 2023-8-25 5:24:52 Evaluating staticregion 2\r\n",
-      "T00 ERR ... 2023-8-25 5:24:52 Writing checkpoint to checkpoint_iter_6.hdf5\r\n",
-      "T00 ERR ...  Region:qmregion 0 is not converged deltaE=2.792139747e-05 RMS Dmat=0.001340916579 MaxDmat=0.007730807228\r\n",
-      "T00 ERR ... 2023-8-25 5:24:53 Region:polarregion 1 is converged deltaE=1.394087917e-05\r\n",
-      "T00 ERR ... 2023-8-25 5:24:53 --Total Energy all regions -39.72070933\r\n",
-      "T00 ERR ... 2023-8-25 5:24:53 --Inter Region SCF Iteration 7 of 50\r\n",
-      "T00 ERR ... 2023-8-25 5:24:53 Evaluating qmregion 0\r\n",
-      "T00 ERR ... 2023-8-25 5:24:53 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
-      "T00 ERR ... 2023-8-25 5:24:53 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
+      "T00 ERR ... 2023-9-1 5:22:41 Evaluating staticregion 2\r\n",
+      "T00 ERR ... 2023-9-1 5:22:41 Writing checkpoint to checkpoint_iter_6.hdf5\r\n",
+      "T00 ERR ...  Region:qmregion 0 is not converged deltaE=2.792139749e-05 RMS Dmat=0.001340916579 MaxDmat=0.007730807227\r\n",
+      "T00 ERR ... 2023-9-1 5:22:42 Region:polarregion 1 is converged deltaE=1.394087917e-05\r\n",
+      "T00 ERR ... 2023-9-1 5:22:42 --Total Energy all regions -39.72070933\r\n",
+      "T00 ERR ... 2023-9-1 5:22:42 --Inter Region SCF Iteration 7 of 50\r\n",
+      "T00 ERR ... 2023-9-1 5:22:42 Evaluating qmregion 0\r\n",
+      "T00 ERR ... 2023-9-1 5:22:42 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
+      "T00 ERR ... 2023-9-1 5:22:42 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
       "T00 ERR ... Running DFT calculation\r\n",
-      "T00 ERR ... 2023-8-25 5:24:53 Using 2 threads\r\n",
-      "T00 ERR ... 2023-8-25 5:24:53 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2023-9-1 5:22:42 Using 2 threads\r\n",
+      "T00 ERR ... 2023-9-1 5:22:42 Using native Eigen implementation, no BLAS overload \r\n",
       "T00 ERR ...  Molecule Coordinates [A] \r\n",
       "T00 ERR ...   C   +30.3000 +1.2704 +5.5205\r\n",
       "T00 ERR ...   H   +31.2392 +1.4802 +6.0301\r\n",
       "T00 ERR ...   H   +30.4910 +0.6554 +4.6433\r\n",
       "T00 ERR ...   H   +29.8500 +2.2100 +5.2100\r\n",
       "T00 ERR ...   H   +29.6200 +0.7500 +6.2000\r\n",
-      "T00 ERR ... 2023-8-25 5:24:53 Loaded DFT Basis Set 3-21G with 17 functions\r\n",
-      "T00 ERR ... 2023-8-25 5:24:53 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
-      "T00 ERR ... 2023-8-25 5:24:53 Total number of electrons: 10\r\n",
-      "T00 ERR ... 2023-8-25 5:24:53 Smallest value of AOOverlap matrix is 0.03364074275\r\n",
-      "T00 ERR ... 2023-8-25 5:24:53 Removed 0 basisfunction from inverse overlap matrix\r\n",
-      "T00 ERR ... 2023-8-25 5:24:53 Convergence Options:\r\n",
+      "T00 ERR ... 2023-9-1 5:22:42 Loaded DFT Basis Set 3-21G with 17 functions\r\n",
+      "T00 ERR ... 2023-9-1 5:22:42 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
+      "T00 ERR ... 2023-9-1 5:22:42 Total number of electrons: 10\r\n",
+      "T00 ERR ... 2023-9-1 5:22:42 Smallest value of AOOverlap matrix is 0.03364074275\r\n",
+      "T00 ERR ... 2023-9-1 5:22:42 Removed 0 basisfunction from inverse overlap matrix\r\n",
+      "T00 ERR ... 2023-9-1 5:22:42 Convergence Options:\r\n",
       "T00 ERR ... \t\t Delta E [Ha]: 1e-07\r\n",
       "T00 ERR ... \t\t DIIS max error: 1e-07\r\n",
       "T00 ERR ... \t\t DIIS histlength: 20\r\n",
@@ -15540,10 +15540,10 @@
       "T00 ERR ... \t\t Levelshift[Ha]: 0\r\n",
       "T00 ERR ... \t\t Levelshift end: 0.2\r\n",
       "T00 ERR ... \t\t Mixing Parameter alpha: 0.7\r\n",
-      "T00 ERR ... 2023-8-25 5:24:53 Setup invariant parts of Electron Repulsion integrals \r\n",
-      "T00 ERR ... 2023-8-25 5:24:53 Constructed independent particle hamiltonian \r\n",
-      "T00 ERR ... 2023-8-25 5:24:53 Nuclear Repulsion Energy is 13.4434088\r\n",
-      "T00 ERR ... 2023-8-25 5:24:53 1350 External sites\r\n",
+      "T00 ERR ... 2023-9-1 5:22:42 Setup invariant parts of Electron Repulsion integrals \r\n",
+      "T00 ERR ... 2023-9-1 5:22:42 Constructed independent particle hamiltonian \r\n",
+      "T00 ERR ... 2023-9-1 5:22:42 Nuclear Repulsion Energy is 13.4434088\r\n",
+      "T00 ERR ... 2023-9-1 5:22:42 1350 External sites\r\n",
       "T00 ERR ...  Name      Coordinates[a0]     charge[e]         dipole[e*a0]    \r\n",
       "T00 ERR ...   C   +63.8902 +7.9543 +11.0171   -0.3282   +0.0089 +0.0010 -0.0060\r\n",
       "T00 ERR ...   H   +62.3892 +6.5470 +10.9796   +0.0824   +0.0094 +0.0028 -0.0001\r\n",
@@ -15597,78 +15597,78 @@
       "T00 ERR ...   H   +63.3627 +17.1020 +18.3492   +0.0819   -0.0014 -0.0005 +0.0014\r\n",
       "T00 ERR ...               ... (1300 sites not displayed)\r\n",
       "\r\n",
-      "T00 ERR ... 2023-8-25 5:24:53 Filled DFT external multipole potential matrix\r\n",
-      "T00 ERR ... 2023-8-25 5:24:53 Nuclei-external site interaction energy 0.0204347161\r\n",
-      "T00 ERR ... 2023-8-25 5:24:53 Using hybrid functional with alpha=0.25\r\n",
-      "T00 ERR ... 2023-8-25 5:24:53 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
-      "T00 ERR ... 2023-8-25 5:24:53 Setup Initial Guess using: atom\r\n",
-      "T00 ERR ... 2023-8-25 5:24:53 Calculating atom density for Cadding at \r\n",
+      "T00 ERR ... 2023-9-1 5:22:42 Filled DFT external multipole potential matrix\r\n",
+      "T00 ERR ... 2023-9-1 5:22:42 Nuclei-external site interaction energy 0.0204347161\r\n",
+      "T00 ERR ... 2023-9-1 5:22:42 Using hybrid functional with alpha=0.25\r\n",
+      "T00 ERR ... 2023-9-1 5:22:42 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
+      "T00 ERR ... 2023-9-1 5:22:42 Setup Initial Guess using: atom\r\n",
+      "T00 ERR ... 2023-9-1 5:22:42 Calculating atom density for Cadding at \r\n",
       " position\r\n",
       "\r\n",
-      "T00 ERR ... 2023-8-25 5:24:54 Calculating atom density for Hadding at \r\n",
+      "T00 ERR ... 2023-9-1 5:22:43 Calculating atom density for Hadding at \r\n",
       " position\r\n",
       "\r\n",
-      "T00 ERR ... 2023-8-25 5:24:54 STARTING SCF cycle\r\n",
+      "T00 ERR ... 2023-9-1 5:22:43 STARTING SCF cycle\r\n",
       "T00 ERR ...  --------------------------------------------------------------------------\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:54 Iteration 1 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:54 Total Energy -40.1456786595\r\n",
-      "T00 ERR ... 2023-8-25 5:24:54 DIIs error 0.219656579317\r\n",
-      "T00 ERR ... 2023-8-25 5:24:54 Delta Etot 0\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:54 Iteration 2 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:54 Total Energy -40.1815970641\r\n",
-      "T00 ERR ... 2023-8-25 5:24:54 DIIs error 0.128764124506\r\n",
-      "T00 ERR ... 2023-8-25 5:24:54 Delta Etot -0.0359184046258\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:54 Iteration 3 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:54 Total Energy -40.1980712894\r\n",
-      "T00 ERR ... 2023-8-25 5:24:54 DIIs error 0.079338060238\r\n",
-      "T00 ERR ... 2023-8-25 5:24:54 Delta Etot -0.0164742252933\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:54 Iteration 4 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:54 Total Energy -40.2287320064\r\n",
-      "T00 ERR ... 2023-8-25 5:24:54 DIIs error 0.0296189713791\r\n",
-      "T00 ERR ... 2023-8-25 5:24:54 Delta Etot -0.0306607169967\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:54 Iteration 5 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:55 Total Energy -40.2286241232\r\n",
-      "T00 ERR ... 2023-8-25 5:24:55 DIIs error 0.0311990138352\r\n",
-      "T00 ERR ... 2023-8-25 5:24:55 Delta Etot 0.00010788317428\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:55 Iteration 6 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:55 Total Energy -40.2309754546\r\n",
-      "T00 ERR ... 2023-8-25 5:24:55 DIIs error 0.00031895265482\r\n",
-      "T00 ERR ... 2023-8-25 5:24:55 Delta Etot -0.00235133140113\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:55 Iteration 7 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:55 Total Energy -40.2309757095\r\n",
-      "T00 ERR ... 2023-8-25 5:24:55 DIIs error 2.04390221332e-05\r\n",
-      "T00 ERR ... 2023-8-25 5:24:55 Delta Etot -2.54900740515e-07\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:55 Iteration 8 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:55 Total Energy -40.2309757098\r\n",
-      "T00 ERR ... 2023-8-25 5:24:55 DIIs error 1.08213101778e-05\r\n",
-      "T00 ERR ... 2023-8-25 5:24:55 Delta Etot -2.4324720016e-10\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:55 Iteration 9 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:55 Total Energy -40.2309757102\r\n",
-      "T00 ERR ... 2023-8-25 5:24:55 DIIs error 3.48776079548e-06\r\n",
-      "T00 ERR ... 2023-8-25 5:24:55 Delta Etot -3.89377419197e-10\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:55 Iteration 10 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:55 Total Energy -40.2309757102\r\n",
-      "T00 ERR ... 2023-8-25 5:24:55 DIIs error 9.08746746669e-07\r\n",
-      "T00 ERR ... 2023-8-25 5:24:55 Delta Etot -4.49915660283e-11\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:55 Iteration 11 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:55 Total Energy -40.2309757102\r\n",
-      "T00 ERR ... 2023-8-25 5:24:55 DIIs error 1.36399768542e-09\r\n",
-      "T00 ERR ... 2023-8-25 5:24:55 Delta Etot -2.95585778076e-12\r\n",
-      "T00 ERR ... 2023-8-25 5:24:55 Total Energy has converged to -2.95585778e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36399769e-09\r\n",
-      "T00 ERR ... 2023-8-25 5:24:55 Final Single Point Energy -40.2309757102 Ha\r\n",
-      "T00 ERR ... 2023-8-25 5:24:55 Final Local Exc contribution -5.18429667271 Ha\r\n",
-      "T00 ERR ... 2023-8-25 5:24:55 Final Non Local Ex contribution -1.63926630408 Ha\r\n",
+      "T00 ERR ... 2023-9-1 5:22:43 Iteration 1 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:43 Total Energy -40.1456786595\r\n",
+      "T00 ERR ... 2023-9-1 5:22:43 DIIs error 0.219656579317\r\n",
+      "T00 ERR ... 2023-9-1 5:22:43 Delta Etot 0\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:43 Iteration 2 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:43 Total Energy -40.1815970641\r\n",
+      "T00 ERR ... 2023-9-1 5:22:43 DIIs error 0.128764124506\r\n",
+      "T00 ERR ... 2023-9-1 5:22:43 Delta Etot -0.0359184046258\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:43 Iteration 3 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:43 Total Energy -40.1980712894\r\n",
+      "T00 ERR ... 2023-9-1 5:22:43 DIIs error 0.079338060238\r\n",
+      "T00 ERR ... 2023-9-1 5:22:43 Delta Etot -0.0164742252934\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:43 Iteration 4 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:43 Total Energy -40.2287320064\r\n",
+      "T00 ERR ... 2023-9-1 5:22:43 DIIs error 0.0296189713791\r\n",
+      "T00 ERR ... 2023-9-1 5:22:43 Delta Etot -0.0306607169966\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:43 Iteration 5 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:43 Total Energy -40.2286241232\r\n",
+      "T00 ERR ... 2023-9-1 5:22:43 DIIs error 0.0311990138352\r\n",
+      "T00 ERR ... 2023-9-1 5:22:43 Delta Etot 0.000107883174323\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:43 Iteration 6 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:44 Total Energy -40.2309754546\r\n",
+      "T00 ERR ... 2023-9-1 5:22:44 DIIs error 0.000318952654841\r\n",
+      "T00 ERR ... 2023-9-1 5:22:44 Delta Etot -0.00235133140115\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:44 Iteration 7 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:44 Total Energy -40.2309757095\r\n",
+      "T00 ERR ... 2023-9-1 5:22:44 DIIs error 2.04390221364e-05\r\n",
+      "T00 ERR ... 2023-9-1 5:22:44 Delta Etot -2.54900712093e-07\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:44 Iteration 8 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:44 Total Energy -40.2309757098\r\n",
+      "T00 ERR ... 2023-9-1 5:22:44 DIIs error 1.08213101812e-05\r\n",
+      "T00 ERR ... 2023-9-1 5:22:44 Delta Etot -2.43261411015e-10\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:44 Iteration 9 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:44 Total Energy -40.2309757102\r\n",
+      "T00 ERR ... 2023-9-1 5:22:44 DIIs error 3.48776078849e-06\r\n",
+      "T00 ERR ... 2023-9-1 5:22:44 Delta Etot -3.89391630051e-10\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:44 Iteration 10 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:44 Total Energy -40.2309757102\r\n",
+      "T00 ERR ... 2023-9-1 5:22:44 DIIs error 9.08746730954e-07\r\n",
+      "T00 ERR ... 2023-9-1 5:22:44 Delta Etot -4.49986714557e-11\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:44 Iteration 11 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:44 Total Energy -40.2309757102\r\n",
+      "T00 ERR ... 2023-9-1 5:22:44 DIIs error 1.36400581557e-09\r\n",
+      "T00 ERR ... 2023-9-1 5:22:44 Delta Etot -2.99138491755e-12\r\n",
+      "T00 ERR ... 2023-9-1 5:22:44 Total Energy has converged to -2.99138492e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36400582e-09\r\n",
+      "T00 ERR ... 2023-9-1 5:22:44 Final Single Point Energy -40.2309757102 Ha\r\n",
+      "T00 ERR ... 2023-9-1 5:22:44 Final Local Exc contribution -5.18429667271 Ha\r\n",
+      "T00 ERR ... 2023-9-1 5:22:44 Final Non Local Ex contribution -1.63926630408 Ha\r\n",
       "T00 ERR ...   Orbital energies: \r\n",
       "T00 ERR ...   index occupation energy(Hartree) \r\n",
       "T00 ERR ...      0      2   -10.1479503288\r\n",
@@ -15688,17 +15688,17 @@
       "T00 ERR ...     14      0   +1.0904089753\r\n",
       "T00 ERR ...     15      0   +1.0921192259\r\n",
       "T00 ERR ...     16      0   +1.7121060048\r\n",
-      "T00 ERR ... 2023-8-25 5:24:55 Electric Dipole is[e*bohr]:\r\n",
-      "\t\t dx=0.019166430632\r\n",
+      "T00 ERR ... 2023-9-1 5:22:44 Electric Dipole is[e*bohr]:\r\n",
+      "\t\t dx=0.0191664306319\r\n",
       "\t\t dy=0.0353304094202\r\n",
       "\t\t dz=-0.014266790291\r\n",
       "T00 ERR ... Writing result to temp.orb\r\n",
-      "T00 ERR ... 2023-8-25 5:24:55 DFT calculation took 2.781248958 seconds.\r\n",
-      "T00 ERR ... 2023-8-25 5:24:55 RPA level range [0:16]\r\n",
-      "T00 ERR ... 2023-8-25 5:24:55 GW  level range [0:16]\r\n",
-      "T00 ERR ... 2023-8-25 5:24:55 BSE level range occ[0:4]  virt[5:16]\r\n",
+      "T00 ERR ... 2023-9-1 5:22:44 DFT calculation took 2.632985641 seconds.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:44 RPA level range [0:16]\r\n",
+      "T00 ERR ... 2023-9-1 5:22:44 GW  level range [0:16]\r\n",
+      "T00 ERR ... 2023-9-1 5:22:44 BSE level range occ[0:4]  virt[5:16]\r\n",
       "T00 ERR ...  BSE type: full\r\n",
-      "T00 ERR ... 2023-8-25 5:24:55 BSE Hamiltonian has size 120x120\r\n",
+      "T00 ERR ... 2023-9-1 5:22:44 BSE Hamiltonian has size 120x120\r\n",
       "T00 ERR ...  BSE without Hqp offdiagonal elements\r\n",
       "T00 ERR ...  Running GW as: G0W0\r\n",
       "T00 ERR ...  qp_sc_limit [Hartree]: 1e-05\r\n",
@@ -15713,26 +15713,26 @@
       "T00 ERR ...  QP solver: grid\r\n",
       "T00 ERR ...  QP grid steps: 1001\r\n",
       "T00 ERR ...  QP grid spacing: 0.001\r\n",
-      "T00 ERR ... 2023-8-25 5:24:55 Using 2 threads\r\n",
-      "T00 ERR ... 2023-8-25 5:24:55 Using native Eigen implementation, no BLAS overload \r\n",
-      "T00 ERR ... 2023-8-25 5:24:55 Molecule Coordinates [A] \r\n",
+      "T00 ERR ... 2023-9-1 5:22:44 Using 2 threads\r\n",
+      "T00 ERR ... 2023-9-1 5:22:44 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2023-9-1 5:22:44 Molecule Coordinates [A] \r\n",
       "T00 ERR ...     0    C   30.3000 1.2704 5.5205\r\n",
       "T00 ERR ...     1    H   31.2392 1.4802 6.0301\r\n",
       "T00 ERR ...     2    H   30.4910 0.6554 4.6433\r\n",
       "T00 ERR ...     3    H   29.8500 2.2100 5.2100\r\n",
       "T00 ERR ...     4    H   29.6200 0.7500 6.2000\r\n",
-      "T00 ERR ... 2023-8-25 5:24:55 DFT data was created by xtp\r\n",
-      "T00 ERR ... 2023-8-25 5:24:55 Loaded DFT Basis Set 3-21G\r\n",
-      "T00 ERR ... 2023-8-25 5:24:55 Filled DFT Basis of size 17\r\n",
-      "T00 ERR ... 2023-8-25 5:24:55 Loaded Auxbasis Set aux-def2-svp\r\n",
-      "T00 ERR ... 2023-8-25 5:24:55 Filled Auxbasis of size 104\r\n",
-      "T00 ERR ... 2023-8-25 5:24:55 Calculating Mmn_beta (3-center-repulsion x orbitals)  \r\n",
-      "T00 ERR ... 2023-8-25 5:24:55 Calculated Mmn_beta (3-center-repulsion x orbitals)  \r\n",
-      "T00 ERR ... 2023-8-25 5:24:55 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH\r\n",
-      "T00 ERR ... 2023-8-25 5:24:56 Set hybrid exchange factor: 0.25\r\n",
-      "T00 ERR ... 2023-8-25 5:24:56 Calculated exchange-correlation expectation values \r\n",
-      "T00 ERR ... 2023-8-25 5:24:56 Calculated Hartree exchange contribution\r\n",
-      "T00 ERR ... 2023-8-25 5:24:56 Scissor shifting DFT energies by: 0 Hrt\r\n",
+      "T00 ERR ... 2023-9-1 5:22:44 DFT data was created by xtp\r\n",
+      "T00 ERR ... 2023-9-1 5:22:44 Loaded DFT Basis Set 3-21G\r\n",
+      "T00 ERR ... 2023-9-1 5:22:44 Filled DFT Basis of size 17\r\n",
+      "T00 ERR ... 2023-9-1 5:22:44 Loaded Auxbasis Set aux-def2-svp\r\n",
+      "T00 ERR ... 2023-9-1 5:22:44 Filled Auxbasis of size 104\r\n",
+      "T00 ERR ... 2023-9-1 5:22:44 Calculating Mmn_beta (3-center-repulsion x orbitals)  \r\n",
+      "T00 ERR ... 2023-9-1 5:22:44 Calculated Mmn_beta (3-center-repulsion x orbitals)  \r\n",
+      "T00 ERR ... 2023-9-1 5:22:44 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH\r\n",
+      "T00 ERR ... 2023-9-1 5:22:44 Set hybrid exchange factor: 0.25\r\n",
+      "T00 ERR ... 2023-9-1 5:22:44 Calculated exchange-correlation expectation values \r\n",
+      "T00 ERR ... 2023-9-1 5:22:44 Calculated Hartree exchange contribution\r\n",
+      "T00 ERR ... 2023-9-1 5:22:44 Scissor shifting DFT energies by: 0 Hrt\r\n",
       "T00 ERR ...   ====== Perturbative quasiparticle energies (Hartree) ====== \r\n",
       "T00 ERR ...    DeltaHLGap = +0.215513 Hartree\r\n",
       "T00 ERR ...   Level =    0 DFT = -10.1480 VXC = -1.7031 S-X = -2.6689 S-C = +0.5631 GWA = -10.5506\r\n",
@@ -15752,8 +15752,8 @@
       "T00 ERR ...   Level =   14 DFT = +1.0904 VXC = -0.3953 S-X = -0.1271 S-C = -0.1730 GWA = +1.1857\r\n",
       "T00 ERR ...   Level =   15 DFT = +1.0921 VXC = -0.3946 S-X = -0.1268 S-C = -0.1726 GWA = +1.1873\r\n",
       "T00 ERR ...   Level =   16 DFT = +1.7121 VXC = -0.3559 S-X = -0.1045 S-C = -0.0297 GWA = +1.9338\r\n",
-      "T00 ERR ... 2023-8-25 5:24:56 Calculated offdiagonal part of Sigma  \r\n",
-      "T00 ERR ... 2023-8-25 5:24:56 Full quasiparticle Hamiltonian  \r\n",
+      "T00 ERR ... 2023-9-1 5:22:44 Calculated offdiagonal part of Sigma  \r\n",
+      "T00 ERR ... 2023-9-1 5:22:44 Full quasiparticle Hamiltonian  \r\n",
       "T00 ERR ...   ====== Diagonalized quasiparticle energies (Hartree) ====== \r\n",
       "T00 ERR ...   Level =    0 PQP = -10.550600 DQP = -10.550785 \r\n",
       "T00 ERR ...   Level =    1 PQP = -0.824114 DQP = -0.824558 \r\n",
@@ -15772,25 +15772,25 @@
       "T00 ERR ...   Level =   14 PQP = +1.185697 DQP = +1.191519 \r\n",
       "T00 ERR ...   Level =   15 PQP = +1.187298 DQP = +1.289809 \r\n",
       "T00 ERR ...   Level =   16 PQP = +1.933787 DQP = +1.947618 \r\n",
-      "T00 ERR ... 2023-8-25 5:24:56 Diagonalized QP Hamiltonian  \r\n",
-      "T00 ERR ... 2023-8-25 5:24:56 GW calculation took 0.201227819 seconds.\r\n",
-      "T00 ERR ... 2023-8-25 5:24:56 Setup Full triplet hamiltonian \r\n",
-      "T00 ERR ... 2023-8-25 5:24:56 Davidson Solver using 2 threads.\r\n",
-      "T00 ERR ... 2023-8-25 5:24:56 Tolerance : 0.0001\r\n",
-      "T00 ERR ... 2023-8-25 5:24:56 DPR Correction\r\n",
-      "T00 ERR ... 2023-8-25 5:24:56 Matrix size : 120x120\r\n",
-      "T00 ERR ... 2023-8-25 5:24:56 iter\tSearch Space\tNorm\r\n",
-      "T00 ERR ... 2023-8-25 5:24:56    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:24:56    1           35 \t 1.41e-02 \t  0.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:24:56    2           50 \t 8.60e-04 \t 10.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:24:56    3           62 \t 2.81e-05 \t 100.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:24:56 Davidson converged after 3 iterations.\r\n",
-      "T00 ERR ... 2023-8-25 5:24:56-----------------------------------\r\n",
-      "T00 ERR ... 2023-8-25 5:24:56- Davidson ran for 0.011974697secs.\r\n",
-      "T00 ERR ... 2023-8-25 5:24:56-----------------------------------\r\n",
-      "T00 ERR ... 2023-8-25 5:24:56 Solved BSE for triplets \r\n",
+      "T00 ERR ... 2023-9-1 5:22:44 Diagonalized QP Hamiltonian  \r\n",
+      "T00 ERR ... 2023-9-1 5:22:44 GW calculation took 0.186602422 seconds.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:44 Setup Full triplet hamiltonian \r\n",
+      "T00 ERR ... 2023-9-1 5:22:44 Davidson Solver using 2 threads.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:44 Tolerance : 0.0001\r\n",
+      "T00 ERR ... 2023-9-1 5:22:44 DPR Correction\r\n",
+      "T00 ERR ... 2023-9-1 5:22:44 Matrix size : 120x120\r\n",
+      "T00 ERR ... 2023-9-1 5:22:44 iter\tSearch Space\tNorm\r\n",
+      "T00 ERR ... 2023-9-1 5:22:44    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:22:44    1           35 \t 1.41e-02 \t  0.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:22:44    2           50 \t 8.60e-04 \t 10.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:22:44    3           62 \t 2.81e-05 \t 100.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:22:44 Davidson converged after 3 iterations.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:44-----------------------------------\r\n",
+      "T00 ERR ... 2023-9-1 5:22:44- Davidson ran for 0.011535914secs.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:44-----------------------------------\r\n",
+      "T00 ERR ... 2023-9-1 5:22:44 Solved BSE for triplets \r\n",
       "T00 ERR ...   ====== triplet energies (eV) ====== \r\n",
-      "T00 ERR ...   T =    1 Omega = +11.590948138084 eV  lamdba = +106.98 nm <FT> = +22.7914 <K_d> = -11.2005\r\n",
+      "T00 ERR ...   T =    1 Omega = +11.590948138085 eV  lamdba = +106.98 nm <FT> = +22.7914 <K_d> = -11.2005\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =    2 Omega = +11.768297558566 eV  lamdba = +105.37 nm <FT> = +22.9504 <K_d> = -11.1822\r\n",
       "T00 ERR ...    \r\n",
@@ -15802,106 +15802,106 @@
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =    6 Omega = +13.750832863130 eV  lamdba = +90.18 nm <FT> = +22.2956 <K_d> = -8.5448\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =    7 Omega = +13.942847602718 eV  lamdba = +88.93 nm <FT> = +22.3950 <K_d> = -8.4521\r\n",
+      "T00 ERR ...   T =    7 Omega = +13.942847602719 eV  lamdba = +88.93 nm <FT> = +22.3950 <K_d> = -8.4521\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =    8 Omega = +14.129792949683 eV  lamdba = +87.76 nm <FT> = +22.7316 <K_d> = -8.6018\r\n",
+      "T00 ERR ...   T =    8 Omega = +14.129792949684 eV  lamdba = +87.76 nm <FT> = +22.7316 <K_d> = -8.6018\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+1    : 72.0%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =    9 Omega = +14.226230404708 eV  lamdba = +87.16 nm <FT> = +22.8418 <K_d> = -8.6155\r\n",
+      "T00 ERR ...   T =    9 Omega = +14.226230404709 eV  lamdba = +87.16 nm <FT> = +22.8418 <K_d> = -8.6155\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   10 Omega = +14.374359431945 eV  lamdba = +86.26 nm <FT> = +22.8657 <K_d> = -8.4913\r\n",
+      "T00 ERR ...   T =   10 Omega = +14.374359431946 eV  lamdba = +86.26 nm <FT> = +22.8657 <K_d> = -8.4913\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+2    : 56.5%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ... 2023-8-25 5:24:56 Setup Full singlet hamiltonian \r\n",
-      "T00 ERR ... 2023-8-25 5:24:56 Davidson Solver using 2 threads.\r\n",
-      "T00 ERR ... 2023-8-25 5:24:56 Tolerance : 0.0001\r\n",
-      "T00 ERR ... 2023-8-25 5:24:56 DPR Correction\r\n",
-      "T00 ERR ... 2023-8-25 5:24:56 Matrix size : 120x120\r\n",
-      "T00 ERR ... 2023-8-25 5:24:56 iter\tSearch Space\tNorm\r\n",
-      "T00 ERR ... 2023-8-25 5:24:56    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:24:56    1           35 \t 1.29e-02 \t  0.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:24:56    2           50 \t 9.32e-04 \t 40.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:24:56    3           61 \t 3.38e-05 \t 100.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:24:56 Davidson converged after 3 iterations.\r\n",
-      "T00 ERR ... 2023-8-25 5:24:56-----------------------------------\r\n",
-      "T00 ERR ... 2023-8-25 5:24:56- Davidson ran for 0.018568106secs.\r\n",
-      "T00 ERR ... 2023-8-25 5:24:56-----------------------------------\r\n",
-      "T00 ERR ... 2023-8-25 5:24:56 Solved BSE for singlets \r\n",
+      "T00 ERR ... 2023-9-1 5:22:44 Setup Full singlet hamiltonian \r\n",
+      "T00 ERR ... 2023-9-1 5:22:44 Davidson Solver using 2 threads.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:44 Tolerance : 0.0001\r\n",
+      "T00 ERR ... 2023-9-1 5:22:44 DPR Correction\r\n",
+      "T00 ERR ... 2023-9-1 5:22:44 Matrix size : 120x120\r\n",
+      "T00 ERR ... 2023-9-1 5:22:44 iter\tSearch Space\tNorm\r\n",
+      "T00 ERR ... 2023-9-1 5:22:44    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:22:44    1           35 \t 1.29e-02 \t  0.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:22:44    2           50 \t 9.32e-04 \t 40.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:22:44    3           61 \t 3.38e-05 \t 100.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:22:44 Davidson converged after 3 iterations.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:44-----------------------------------\r\n",
+      "T00 ERR ... 2023-9-1 5:22:44- Davidson ran for 0.012391815secs.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:44-----------------------------------\r\n",
+      "T00 ERR ... 2023-9-1 5:22:44 Solved BSE for singlets \r\n",
       "T00 ERR ...   ====== singlet energies (eV) ====== \r\n",
       "T00 ERR ...   S =    1 Omega = +13.838742603869 eV  lamdba = +89.60 nm <FT> = +21.2209 <K_x> = +0.9779 <K_d> = -8.3600\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.5300 dy = +0.4100 dz = -0.3395 |d|^2 = +0.5642 f = +0.1913\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+0    : 98.7%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    2 Omega = +13.900151419310 eV  lamdba = +89.21 nm <FT> = +21.2940 <K_x> = +1.0291 <K_d> = -8.4230\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1910 dy = +0.6256 dz = +0.4733 |d|^2 = +0.6519 f = +0.2220\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1910 dy = -0.6256 dz = -0.4733 |d|^2 = +0.6519 f = +0.2220\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+0    : 97.0%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    3 Omega = +13.966090966324 eV  lamdba = +88.79 nm <FT> = +21.3572 <K_x> = +1.1855 <K_d> = -8.5766\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.6224 dy = +0.3180 dz = -0.6421 |d|^2 = +0.9008 f = +0.3082\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.6224 dy = -0.3180 dz = +0.6421 |d|^2 = +0.9008 f = +0.3082\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+0    : 97.5%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =    4 Omega = +14.551305432774 eV  lamdba = +85.22 nm <FT> = +22.7166 <K_x> = +0.3384 <K_d> = -8.5037\r\n",
+      "T00 ERR ...   S =    4 Omega = +14.551305432775 eV  lamdba = +85.22 nm <FT> = +22.7166 <K_x> = +0.3384 <K_d> = -8.5037\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1701 dy = -0.0698 dz = +0.0436 |d|^2 = +0.0357 f = +0.0127\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+1    : 76.9%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =    5 Omega = +14.601181237014 eV  lamdba = +84.92 nm <FT> = +22.7825 <K_x> = +0.3228 <K_d> = -8.5041\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0462 dy = -0.1289 dz = -0.2153 |d|^2 = +0.0651 f = +0.0233\r\n",
+      "T00 ERR ...   S =    5 Omega = +14.601181237015 eV  lamdba = +84.92 nm <FT> = +22.7825 <K_x> = +0.3228 <K_d> = -8.5041\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0462 dy = +0.1289 dz = +0.2153 |d|^2 = +0.0651 f = +0.0233\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+1    : 60.5%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =    6 Omega = +14.637336086246 eV  lamdba = +84.71 nm <FT> = +22.8479 <K_x> = +0.2778 <K_d> = -8.4884\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1204 dy = +0.0272 dz = -0.0826 |d|^2 = +0.0221 f = +0.0079\r\n",
+      "T00 ERR ...   S =    6 Omega = +14.637336086247 eV  lamdba = +84.71 nm <FT> = +22.8479 <K_x> = +0.2778 <K_d> = -8.4884\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1204 dy = -0.0272 dz = +0.0826 |d|^2 = +0.0221 f = +0.0079\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+2    : 55.7%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =    7 Omega = +14.990679940380 eV  lamdba = +82.72 nm <FT> = +22.8543 <K_x> = +0.7066 <K_d> = -8.5702\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0541 dy = -0.0875 dz = -0.0599 |d|^2 = +0.0142 f = +0.0052\r\n",
+      "T00 ERR ...   S =    7 Omega = +14.990679940381 eV  lamdba = +82.72 nm <FT> = +22.8543 <K_x> = +0.7066 <K_d> = -8.5702\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0541 dy = +0.0875 dz = +0.0599 |d|^2 = +0.0142 f = +0.0052\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =    8 Omega = +15.014630558861 eV  lamdba = +82.59 nm <FT> = +22.9065 <K_x> = +0.6672 <K_d> = -8.5591\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0184 dy = +0.0440 dz = -0.0307 |d|^2 = +0.0032 f = +0.0012\r\n",
+      "T00 ERR ...   S =    8 Omega = +15.014630558862 eV  lamdba = +82.59 nm <FT> = +22.9065 <K_x> = +0.6672 <K_d> = -8.5591\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0184 dy = -0.0440 dz = +0.0307 |d|^2 = +0.0032 f = +0.0012\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+3    : 70.4%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =    9 Omega = +15.999045045050 eV  lamdba = +77.50 nm <FT> = +23.1685 <K_x> = +2.1889 <K_d> = -9.3583\r\n",
+      "T00 ERR ...   S =    9 Omega = +15.999045045051 eV  lamdba = +77.50 nm <FT> = +23.1685 <K_x> = +2.1889 <K_d> = -9.3583\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.8950 dy = -0.8747 dz = +0.5864 |d|^2 = +1.9100 f = +0.7487\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+1    : 60.4%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   10 Omega = +16.031795871956 eV  lamdba = +77.35 nm <FT> = +23.2251 <K_x> = +2.2796 <K_d> = -9.4728\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.4390 dy = +1.0806 dz = +0.8282 |d|^2 = +2.0464 f = +0.8038\r\n",
+      "T00 ERR ...   S =   10 Omega = +16.031795871957 eV  lamdba = +77.35 nm <FT> = +23.2251 <K_x> = +2.2796 <K_d> = -9.4728\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.4390 dy = -1.0806 dz = -0.8282 |d|^2 = +2.0464 f = +0.8038\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:56 BSE calculation took 0.034187964 seconds.\r\n",
-      "T00 ERR ... 2023-8-25 5:24:56 GWBSE calculation finished \r\n",
+      "T00 ERR ... 2023-9-1 5:22:44 BSE calculation took 0.027569633 seconds.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:44 GWBSE calculation finished \r\n",
       "T00 ERR ... Next State is: s1\r\n",
-      "T00 ERR ... 2023-8-25 5:24:56 Evaluating polarregion 1\r\n",
-      "T00 ERR ... 2023-8-25 5:24:56 Evaluating interaction between polarregion 1 and qmregion 0\r\n",
+      "T00 ERR ... 2023-9-1 5:22:44 Evaluating polarregion 1\r\n",
+      "T00 ERR ... 2023-9-1 5:22:44 Evaluating interaction between polarregion 1 and qmregion 0\r\n",
       "T00 ERR ... Next State is: s1\r\n",
-      "T00 ERR ... 2023-8-25 5:24:56 Evaluating interaction between polarregion 1 and staticregion 2\r\n",
-      "T00 ERR ... 2023-8-25 5:24:56 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n",
-      "T00 ERR ... 2023-8-25 5:24:56 CG: #iterations: 3, estimated error: 2.04896588892e-05\r\n",
+      "T00 ERR ... 2023-9-1 5:22:45 Evaluating interaction between polarregion 1 and staticregion 2\r\n",
+      "T00 ERR ... 2023-9-1 5:22:45 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:45 CG: #iterations: 3, estimated error: 2.04896588884e-05\r\n",
       "T00 ERR ...   Total static energy [hrt]= 0.0009102654542\r\n",
       "T00 ERR ...   Total polar energy [hrt]= 0.0008093249469\r\n",
       "T00 ERR ...  Total energy [hrt]= 0.001719590401\r\n",
-      "T00 ERR ... 2023-8-25 5:24:56 Evaluating staticregion 2\r\n",
-      "T00 ERR ... 2023-8-25 5:24:56 Writing checkpoint to checkpoint_iter_7.hdf5\r\n",
-      "T00 ERR ...  Region:qmregion 0 is not converged deltaE=1.10755947e-05 RMS Dmat=0.000634140949 MaxDmat=0.003653548681\r\n",
-      "T00 ERR ... 2023-8-25 5:24:56 Region:polarregion 1 is converged deltaE=6.550771842e-06\r\n",
-      "T00 ERR ... 2023-8-25 5:24:56 --Total Energy all regions -39.72069171\r\n",
-      "T00 ERR ... 2023-8-25 5:24:56 --Inter Region SCF Iteration 8 of 50\r\n",
-      "T00 ERR ... 2023-8-25 5:24:56 Evaluating qmregion 0\r\n",
-      "T00 ERR ... 2023-8-25 5:24:56 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
-      "T00 ERR ... 2023-8-25 5:24:56 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
+      "T00 ERR ... 2023-9-1 5:22:45 Evaluating staticregion 2\r\n",
+      "T00 ERR ... 2023-9-1 5:22:45 Writing checkpoint to checkpoint_iter_7.hdf5\r\n",
+      "T00 ERR ...  Region:qmregion 0 is not converged deltaE=1.107559463e-05 RMS Dmat=0.000634140949 MaxDmat=0.003653548681\r\n",
+      "T00 ERR ... 2023-9-1 5:22:45 Region:polarregion 1 is converged deltaE=6.55077184e-06\r\n",
+      "T00 ERR ... 2023-9-1 5:22:45 --Total Energy all regions -39.72069171\r\n",
+      "T00 ERR ... 2023-9-1 5:22:45 --Inter Region SCF Iteration 8 of 50\r\n",
+      "T00 ERR ... 2023-9-1 5:22:45 Evaluating qmregion 0\r\n",
+      "T00 ERR ... 2023-9-1 5:22:45 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
+      "T00 ERR ... 2023-9-1 5:22:45 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
       "T00 ERR ... Running DFT calculation\r\n",
-      "T00 ERR ... 2023-8-25 5:24:56 Using 2 threads\r\n",
-      "T00 ERR ... 2023-8-25 5:24:56 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2023-9-1 5:22:45 Using 2 threads\r\n",
+      "T00 ERR ... 2023-9-1 5:22:45 Using native Eigen implementation, no BLAS overload \r\n",
       "T00 ERR ...  Molecule Coordinates [A] \r\n",
       "T00 ERR ...   C   +30.3000 +1.2704 +5.5205\r\n",
       "T00 ERR ...   H   +31.2392 +1.4802 +6.0301\r\n",
       "T00 ERR ...   H   +30.4910 +0.6554 +4.6433\r\n",
       "T00 ERR ...   H   +29.8500 +2.2100 +5.2100\r\n",
       "T00 ERR ...   H   +29.6200 +0.7500 +6.2000\r\n",
-      "T00 ERR ... 2023-8-25 5:24:56 Loaded DFT Basis Set 3-21G with 17 functions\r\n",
-      "T00 ERR ... 2023-8-25 5:24:56 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
-      "T00 ERR ... 2023-8-25 5:24:56 Total number of electrons: 10\r\n",
-      "T00 ERR ... 2023-8-25 5:24:56 Smallest value of AOOverlap matrix is 0.03364074275\r\n",
-      "T00 ERR ... 2023-8-25 5:24:56 Removed 0 basisfunction from inverse overlap matrix\r\n",
-      "T00 ERR ... 2023-8-25 5:24:56 Convergence Options:\r\n",
+      "T00 ERR ... 2023-9-1 5:22:45 Loaded DFT Basis Set 3-21G with 17 functions\r\n",
+      "T00 ERR ... 2023-9-1 5:22:45 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
+      "T00 ERR ... 2023-9-1 5:22:45 Total number of electrons: 10\r\n",
+      "T00 ERR ... 2023-9-1 5:22:45 Smallest value of AOOverlap matrix is 0.03364074275\r\n",
+      "T00 ERR ... 2023-9-1 5:22:45 Removed 0 basisfunction from inverse overlap matrix\r\n",
+      "T00 ERR ... 2023-9-1 5:22:45 Convergence Options:\r\n",
       "T00 ERR ... \t\t Delta E [Ha]: 1e-07\r\n",
       "T00 ERR ... \t\t DIIS max error: 1e-07\r\n",
       "T00 ERR ... \t\t DIIS histlength: 20\r\n",
@@ -15911,10 +15911,10 @@
       "T00 ERR ... \t\t Levelshift[Ha]: 0\r\n",
       "T00 ERR ... \t\t Levelshift end: 0.2\r\n",
       "T00 ERR ... \t\t Mixing Parameter alpha: 0.7\r\n",
-      "T00 ERR ... 2023-8-25 5:24:56 Setup invariant parts of Electron Repulsion integrals \r\n",
-      "T00 ERR ... 2023-8-25 5:24:56 Constructed independent particle hamiltonian \r\n",
-      "T00 ERR ... 2023-8-25 5:24:56 Nuclear Repulsion Energy is 13.4434088\r\n",
-      "T00 ERR ... 2023-8-25 5:24:56 1350 External sites\r\n",
+      "T00 ERR ... 2023-9-1 5:22:45 Setup invariant parts of Electron Repulsion integrals \r\n",
+      "T00 ERR ... 2023-9-1 5:22:45 Constructed independent particle hamiltonian \r\n",
+      "T00 ERR ... 2023-9-1 5:22:45 Nuclear Repulsion Energy is 13.4434088\r\n",
+      "T00 ERR ... 2023-9-1 5:22:45 1350 External sites\r\n",
       "T00 ERR ...  Name      Coordinates[a0]     charge[e]         dipole[e*a0]    \r\n",
       "T00 ERR ...   C   +63.8902 +7.9543 +11.0171   -0.3282   +0.0089 +0.0011 -0.0060\r\n",
       "T00 ERR ...   H   +62.3892 +6.5470 +10.9796   +0.0824   +0.0094 +0.0028 -0.0001\r\n",
@@ -15968,78 +15968,78 @@
       "T00 ERR ...   H   +63.3627 +17.1020 +18.3492   +0.0819   -0.0014 -0.0005 +0.0014\r\n",
       "T00 ERR ...               ... (1300 sites not displayed)\r\n",
       "\r\n",
-      "T00 ERR ... 2023-8-25 5:24:56 Filled DFT external multipole potential matrix\r\n",
-      "T00 ERR ... 2023-8-25 5:24:56 Nuclei-external site interaction energy 0.0204347161\r\n",
-      "T00 ERR ... 2023-8-25 5:24:56 Using hybrid functional with alpha=0.25\r\n",
-      "T00 ERR ... 2023-8-25 5:24:56 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
-      "T00 ERR ... 2023-8-25 5:24:56 Setup Initial Guess using: atom\r\n",
-      "T00 ERR ... 2023-8-25 5:24:56 Calculating atom density for Cadding at \r\n",
+      "T00 ERR ... 2023-9-1 5:22:45 Filled DFT external multipole potential matrix\r\n",
+      "T00 ERR ... 2023-9-1 5:22:45 Nuclei-external site interaction energy 0.0204347161\r\n",
+      "T00 ERR ... 2023-9-1 5:22:45 Using hybrid functional with alpha=0.25\r\n",
+      "T00 ERR ... 2023-9-1 5:22:45 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
+      "T00 ERR ... 2023-9-1 5:22:45 Setup Initial Guess using: atom\r\n",
+      "T00 ERR ... 2023-9-1 5:22:45 Calculating atom density for Cadding at \r\n",
       " position\r\n",
       "\r\n",
-      "T00 ERR ... 2023-8-25 5:24:58 Calculating atom density for Hadding at \r\n",
+      "T00 ERR ... 2023-9-1 5:22:46 Calculating atom density for Hadding at \r\n",
       " position\r\n",
       "\r\n",
-      "T00 ERR ... 2023-8-25 5:24:58 STARTING SCF cycle\r\n",
+      "T00 ERR ... 2023-9-1 5:22:46 STARTING SCF cycle\r\n",
       "T00 ERR ...  --------------------------------------------------------------------------\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:58 Iteration 1 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:58 Total Energy -40.1456674358\r\n",
-      "T00 ERR ... 2023-8-25 5:24:58 DIIs error 0.219656572574\r\n",
-      "T00 ERR ... 2023-8-25 5:24:58 Delta Etot 0\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:58 Iteration 2 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:58 Total Energy -40.1815858382\r\n",
-      "T00 ERR ... 2023-8-25 5:24:58 DIIs error 0.128764125572\r\n",
-      "T00 ERR ... 2023-8-25 5:24:58 Delta Etot -0.0359184023832\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:58 Iteration 3 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:58 Total Energy -40.1980600637\r\n",
-      "T00 ERR ... 2023-8-25 5:24:58 DIIs error 0.0793380619141\r\n",
-      "T00 ERR ... 2023-8-25 5:24:58 Delta Etot -0.0164742254361\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:58 Iteration 4 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:58 Total Energy -40.2287207798\r\n",
-      "T00 ERR ... 2023-8-25 5:24:58 DIIs error 0.0296187555716\r\n",
-      "T00 ERR ... 2023-8-25 5:24:58 Delta Etot -0.0306607161757\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:58 Iteration 5 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:58 Total Energy -40.2286128974\r\n",
-      "T00 ERR ... 2023-8-25 5:24:58 DIIs error 0.0311988005347\r\n",
-      "T00 ERR ... 2023-8-25 5:24:58 Delta Etot 0.000107882427145\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:58 Iteration 6 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:58 Total Energy -40.2309642283\r\n",
-      "T00 ERR ... 2023-8-25 5:24:58 DIIs error 0.000318949139998\r\n",
-      "T00 ERR ... 2023-8-25 5:24:58 Delta Etot -0.00235133091562\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:58 Iteration 7 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:59 Total Energy -40.2309644832\r\n",
-      "T00 ERR ... 2023-8-25 5:24:59 DIIs error 2.04339949036e-05\r\n",
-      "T00 ERR ... 2023-8-25 5:24:59 Delta Etot -2.54897607022e-07\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:59 Iteration 8 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:59 Total Energy -40.2309644835\r\n",
-      "T00 ERR ... 2023-8-25 5:24:59 DIIs error 1.08208146397e-05\r\n",
-      "T00 ERR ... 2023-8-25 5:24:59 Delta Etot -2.43019826485e-10\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:59 Iteration 9 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:59 Total Energy -40.2309644838\r\n",
-      "T00 ERR ... 2023-8-25 5:24:59 DIIs error 3.49441971285e-06\r\n",
-      "T00 ERR ... 2023-8-25 5:24:59 Delta Etot -3.89057674965e-10\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:59 Iteration 10 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:59 Total Energy -40.2309644839\r\n",
-      "T00 ERR ... 2023-8-25 5:24:59 DIIs error 9.09133214139e-07\r\n",
-      "T00 ERR ... 2023-8-25 5:24:59 Delta Etot -4.52544668406e-11\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:59 Iteration 11 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:59 Total Energy -40.2309644839\r\n",
-      "T00 ERR ... 2023-8-25 5:24:59 DIIs error 1.36337547144e-09\r\n",
-      "T00 ERR ... 2023-8-25 5:24:59 Delta Etot -2.99138491755e-12\r\n",
-      "T00 ERR ... 2023-8-25 5:24:59 Total Energy has converged to -2.99138492e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36337547e-09\r\n",
-      "T00 ERR ... 2023-8-25 5:24:59 Final Single Point Energy -40.2309644839 Ha\r\n",
-      "T00 ERR ... 2023-8-25 5:24:59 Final Local Exc contribution -5.18429664439 Ha\r\n",
-      "T00 ERR ... 2023-8-25 5:24:59 Final Non Local Ex contribution -1.63926629433 Ha\r\n",
+      "T00 ERR ... 2023-9-1 5:22:46 Iteration 1 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:47 Total Energy -40.1456674358\r\n",
+      "T00 ERR ... 2023-9-1 5:22:47 DIIs error 0.219656572574\r\n",
+      "T00 ERR ... 2023-9-1 5:22:47 Delta Etot 0\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:47 Iteration 2 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:47 Total Energy -40.1815858382\r\n",
+      "T00 ERR ... 2023-9-1 5:22:47 DIIs error 0.128764125572\r\n",
+      "T00 ERR ... 2023-9-1 5:22:47 Delta Etot -0.0359184023832\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:47 Iteration 3 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:47 Total Energy -40.1980600637\r\n",
+      "T00 ERR ... 2023-9-1 5:22:47 DIIs error 0.0793380619141\r\n",
+      "T00 ERR ... 2023-9-1 5:22:47 Delta Etot -0.0164742254362\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:47 Iteration 4 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:47 Total Energy -40.2287207798\r\n",
+      "T00 ERR ... 2023-9-1 5:22:47 DIIs error 0.0296187555716\r\n",
+      "T00 ERR ... 2023-9-1 5:22:47 Delta Etot -0.0306607161757\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:47 Iteration 5 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:47 Total Energy -40.2286128974\r\n",
+      "T00 ERR ... 2023-9-1 5:22:47 DIIs error 0.0311988005347\r\n",
+      "T00 ERR ... 2023-9-1 5:22:47 Delta Etot 0.000107882427159\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:47 Iteration 6 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:47 Total Energy -40.2309642283\r\n",
+      "T00 ERR ... 2023-9-1 5:22:47 DIIs error 0.000318949140016\r\n",
+      "T00 ERR ... 2023-9-1 5:22:47 Delta Etot -0.00235133091563\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:47 Iteration 7 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:47 Total Energy -40.2309644832\r\n",
+      "T00 ERR ... 2023-9-1 5:22:47 DIIs error 2.04339948945e-05\r\n",
+      "T00 ERR ... 2023-9-1 5:22:47 Delta Etot -2.54897628338e-07\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:47 Iteration 8 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:47 Total Energy -40.2309644835\r\n",
+      "T00 ERR ... 2023-9-1 5:22:47 DIIs error 1.08208146253e-05\r\n",
+      "T00 ERR ... 2023-9-1 5:22:47 Delta Etot -2.43019826485e-10\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:47 Iteration 9 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:48 Total Energy -40.2309644838\r\n",
+      "T00 ERR ... 2023-9-1 5:22:48 DIIs error 3.49441968637e-06\r\n",
+      "T00 ERR ... 2023-9-1 5:22:48 Delta Etot -3.89036358683e-10\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:48 Iteration 10 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:48 Total Energy -40.2309644839\r\n",
+      "T00 ERR ... 2023-9-1 5:22:48 DIIs error 9.09133196285e-07\r\n",
+      "T00 ERR ... 2023-9-1 5:22:48 Delta Etot -4.52189397038e-11\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:48 Iteration 11 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:48 Total Energy -40.2309644839\r\n",
+      "T00 ERR ... 2023-9-1 5:22:48 DIIs error 1.36335705178e-09\r\n",
+      "T00 ERR ... 2023-9-1 5:22:48 Delta Etot -2.99849034491e-12\r\n",
+      "T00 ERR ... 2023-9-1 5:22:48 Total Energy has converged to -2.99849034e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36335705e-09\r\n",
+      "T00 ERR ... 2023-9-1 5:22:48 Final Single Point Energy -40.2309644839 Ha\r\n",
+      "T00 ERR ... 2023-9-1 5:22:48 Final Local Exc contribution -5.18429664439 Ha\r\n",
+      "T00 ERR ... 2023-9-1 5:22:48 Final Non Local Ex contribution -1.63926629433 Ha\r\n",
       "T00 ERR ...   Orbital energies: \r\n",
       "T00 ERR ...   index occupation energy(Hartree) \r\n",
       "T00 ERR ...      0      2   -10.1479491943\r\n",
@@ -16059,17 +16059,17 @@
       "T00 ERR ...     14      0   +1.0904185659\r\n",
       "T00 ERR ...     15      0   +1.0921194594\r\n",
       "T00 ERR ...     16      0   +1.7121072410\r\n",
-      "T00 ERR ... 2023-8-25 5:24:59 Electric Dipole is[e*bohr]:\r\n",
+      "T00 ERR ... 2023-9-1 5:22:48 Electric Dipole is[e*bohr]:\r\n",
       "\t\t dx=0.0192977061247\r\n",
-      "\t\t dy=0.0353471737008\r\n",
+      "\t\t dy=0.0353471737007\r\n",
       "\t\t dz=-0.0142862509553\r\n",
       "T00 ERR ... Writing result to temp.orb\r\n",
-      "T00 ERR ... 2023-8-25 5:24:59 DFT calculation took 2.771644513 seconds.\r\n",
-      "T00 ERR ... 2023-8-25 5:24:59 RPA level range [0:16]\r\n",
-      "T00 ERR ... 2023-8-25 5:24:59 GW  level range [0:16]\r\n",
-      "T00 ERR ... 2023-8-25 5:24:59 BSE level range occ[0:4]  virt[5:16]\r\n",
+      "T00 ERR ... 2023-9-1 5:22:48 DFT calculation took 2.650567956 seconds.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:48 RPA level range [0:16]\r\n",
+      "T00 ERR ... 2023-9-1 5:22:48 GW  level range [0:16]\r\n",
+      "T00 ERR ... 2023-9-1 5:22:48 BSE level range occ[0:4]  virt[5:16]\r\n",
       "T00 ERR ...  BSE type: full\r\n",
-      "T00 ERR ... 2023-8-25 5:24:59 BSE Hamiltonian has size 120x120\r\n",
+      "T00 ERR ... 2023-9-1 5:22:48 BSE Hamiltonian has size 120x120\r\n",
       "T00 ERR ...  BSE without Hqp offdiagonal elements\r\n",
       "T00 ERR ...  Running GW as: G0W0\r\n",
       "T00 ERR ...  qp_sc_limit [Hartree]: 1e-05\r\n",
@@ -16084,26 +16084,26 @@
       "T00 ERR ...  QP solver: grid\r\n",
       "T00 ERR ...  QP grid steps: 1001\r\n",
       "T00 ERR ...  QP grid spacing: 0.001\r\n",
-      "T00 ERR ... 2023-8-25 5:24:59 Using 2 threads\r\n",
-      "T00 ERR ... 2023-8-25 5:24:59 Using native Eigen implementation, no BLAS overload \r\n",
-      "T00 ERR ... 2023-8-25 5:24:59 Molecule Coordinates [A] \r\n",
+      "T00 ERR ... 2023-9-1 5:22:48 Using 2 threads\r\n",
+      "T00 ERR ... 2023-9-1 5:22:48 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2023-9-1 5:22:48 Molecule Coordinates [A] \r\n",
       "T00 ERR ...     0    C   30.3000 1.2704 5.5205\r\n",
       "T00 ERR ...     1    H   31.2392 1.4802 6.0301\r\n",
       "T00 ERR ...     2    H   30.4910 0.6554 4.6433\r\n",
       "T00 ERR ...     3    H   29.8500 2.2100 5.2100\r\n",
       "T00 ERR ...     4    H   29.6200 0.7500 6.2000\r\n",
-      "T00 ERR ... 2023-8-25 5:24:59 DFT data was created by xtp\r\n",
-      "T00 ERR ... 2023-8-25 5:24:59 Loaded DFT Basis Set 3-21G\r\n",
-      "T00 ERR ... 2023-8-25 5:24:59 Filled DFT Basis of size 17\r\n",
-      "T00 ERR ... 2023-8-25 5:24:59 Loaded Auxbasis Set aux-def2-svp\r\n",
-      "T00 ERR ... 2023-8-25 5:24:59 Filled Auxbasis of size 104\r\n",
-      "T00 ERR ... 2023-8-25 5:24:59 Calculating Mmn_beta (3-center-repulsion x orbitals)  \r\n",
-      "T00 ERR ... 2023-8-25 5:24:59 Calculated Mmn_beta (3-center-repulsion x orbitals)  \r\n",
-      "T00 ERR ... 2023-8-25 5:24:59 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH\r\n",
-      "T00 ERR ... 2023-8-25 5:24:59 Set hybrid exchange factor: 0.25\r\n",
-      "T00 ERR ... 2023-8-25 5:24:59 Calculated exchange-correlation expectation values \r\n",
-      "T00 ERR ... 2023-8-25 5:24:59 Calculated Hartree exchange contribution\r\n",
-      "T00 ERR ... 2023-8-25 5:24:59 Scissor shifting DFT energies by: 0 Hrt\r\n",
+      "T00 ERR ... 2023-9-1 5:22:48 DFT data was created by xtp\r\n",
+      "T00 ERR ... 2023-9-1 5:22:48 Loaded DFT Basis Set 3-21G\r\n",
+      "T00 ERR ... 2023-9-1 5:22:48 Filled DFT Basis of size 17\r\n",
+      "T00 ERR ... 2023-9-1 5:22:48 Loaded Auxbasis Set aux-def2-svp\r\n",
+      "T00 ERR ... 2023-9-1 5:22:48 Filled Auxbasis of size 104\r\n",
+      "T00 ERR ... 2023-9-1 5:22:48 Calculating Mmn_beta (3-center-repulsion x orbitals)  \r\n",
+      "T00 ERR ... 2023-9-1 5:22:48 Calculated Mmn_beta (3-center-repulsion x orbitals)  \r\n",
+      "T00 ERR ... 2023-9-1 5:22:48 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH\r\n",
+      "T00 ERR ... 2023-9-1 5:22:48 Set hybrid exchange factor: 0.25\r\n",
+      "T00 ERR ... 2023-9-1 5:22:48 Calculated exchange-correlation expectation values \r\n",
+      "T00 ERR ... 2023-9-1 5:22:48 Calculated Hartree exchange contribution\r\n",
+      "T00 ERR ... 2023-9-1 5:22:48 Scissor shifting DFT energies by: 0 Hrt\r\n",
       "T00 ERR ...   ====== Perturbative quasiparticle energies (Hartree) ====== \r\n",
       "T00 ERR ...    DeltaHLGap = +0.215513 Hartree\r\n",
       "T00 ERR ...   Level =    0 DFT = -10.1479 VXC = -1.7031 S-X = -2.6689 S-C = +0.5631 GWA = -10.5506\r\n",
@@ -16123,8 +16123,8 @@
       "T00 ERR ...   Level =   14 DFT = +1.0904 VXC = -0.3953 S-X = -0.1271 S-C = -0.1730 GWA = +1.1857\r\n",
       "T00 ERR ...   Level =   15 DFT = +1.0921 VXC = -0.3946 S-X = -0.1268 S-C = -0.1726 GWA = +1.1873\r\n",
       "T00 ERR ...   Level =   16 DFT = +1.7121 VXC = -0.3559 S-X = -0.1045 S-C = -0.0297 GWA = +1.9338\r\n",
-      "T00 ERR ... 2023-8-25 5:24:59 Calculated offdiagonal part of Sigma  \r\n",
-      "T00 ERR ... 2023-8-25 5:24:59 Full quasiparticle Hamiltonian  \r\n",
+      "T00 ERR ... 2023-9-1 5:22:48 Calculated offdiagonal part of Sigma  \r\n",
+      "T00 ERR ... 2023-9-1 5:22:48 Full quasiparticle Hamiltonian  \r\n",
       "T00 ERR ...   ====== Diagonalized quasiparticle energies (Hartree) ====== \r\n",
       "T00 ERR ...   Level =    0 PQP = -10.550599 DQP = -10.550784 \r\n",
       "T00 ERR ...   Level =    1 PQP = -0.824113 DQP = -0.824557 \r\n",
@@ -16143,27 +16143,27 @@
       "T00 ERR ...   Level =   14 PQP = +1.185714 DQP = +1.191516 \r\n",
       "T00 ERR ...   Level =   15 PQP = +1.187298 DQP = +1.289807 \r\n",
       "T00 ERR ...   Level =   16 PQP = +1.933788 DQP = +1.947619 \r\n",
-      "T00 ERR ... 2023-8-25 5:24:59 Diagonalized QP Hamiltonian  \r\n",
-      "T00 ERR ... 2023-8-25 5:24:59 GW calculation took 0.203481256 seconds.\r\n",
-      "T00 ERR ... 2023-8-25 5:24:59 Setup Full triplet hamiltonian \r\n",
-      "T00 ERR ... 2023-8-25 5:24:59 Davidson Solver using 2 threads.\r\n",
-      "T00 ERR ... 2023-8-25 5:24:59 Tolerance : 0.0001\r\n",
-      "T00 ERR ... 2023-8-25 5:24:59 DPR Correction\r\n",
-      "T00 ERR ... 2023-8-25 5:24:59 Matrix size : 120x120\r\n",
-      "T00 ERR ... 2023-8-25 5:24:59 iter\tSearch Space\tNorm\r\n",
-      "T00 ERR ... 2023-8-25 5:24:59    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:24:59    1           35 \t 1.41e-02 \t  0.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:24:59    2           50 \t 8.59e-04 \t 10.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:24:59    3           62 \t 2.81e-05 \t 100.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:24:59 Davidson converged after 3 iterations.\r\n",
-      "T00 ERR ... 2023-8-25 5:24:59-----------------------------------\r\n",
-      "T00 ERR ... 2023-8-25 5:24:59- Davidson ran for 0.011610892secs.\r\n",
-      "T00 ERR ... 2023-8-25 5:24:59-----------------------------------\r\n",
-      "T00 ERR ... 2023-8-25 5:24:59 Solved BSE for triplets \r\n",
+      "T00 ERR ... 2023-9-1 5:22:48 Diagonalized QP Hamiltonian  \r\n",
+      "T00 ERR ... 2023-9-1 5:22:48 GW calculation took 0.192415445 seconds.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:48 Setup Full triplet hamiltonian \r\n",
+      "T00 ERR ... 2023-9-1 5:22:48 Davidson Solver using 2 threads.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:48 Tolerance : 0.0001\r\n",
+      "T00 ERR ... 2023-9-1 5:22:48 DPR Correction\r\n",
+      "T00 ERR ... 2023-9-1 5:22:48 Matrix size : 120x120\r\n",
+      "T00 ERR ... 2023-9-1 5:22:48 iter\tSearch Space\tNorm\r\n",
+      "T00 ERR ... 2023-9-1 5:22:48    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:22:48    1           35 \t 1.41e-02 \t  0.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:22:48    2           50 \t 8.59e-04 \t 10.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:22:48    3           62 \t 2.81e-05 \t 100.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:22:48 Davidson converged after 3 iterations.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:48-----------------------------------\r\n",
+      "T00 ERR ... 2023-9-1 5:22:48- Davidson ran for 0.011768015secs.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:48-----------------------------------\r\n",
+      "T00 ERR ... 2023-9-1 5:22:48 Solved BSE for triplets \r\n",
       "T00 ERR ...   ====== triplet energies (eV) ====== \r\n",
       "T00 ERR ...   T =    1 Omega = +11.590627550521 eV  lamdba = +106.98 nm <FT> = +22.7905 <K_d> = -11.2000\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =    2 Omega = +11.768399831500 eV  lamdba = +105.37 nm <FT> = +22.9506 <K_d> = -11.1822\r\n",
+      "T00 ERR ...   T =    2 Omega = +11.768399831501 eV  lamdba = +105.37 nm <FT> = +22.9506 <K_d> = -11.1822\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =    3 Omega = +11.826923914522 eV  lamdba = +104.85 nm <FT> = +22.4823 <K_d> = -10.6554\r\n",
       "T00 ERR ...    \r\n",
@@ -16175,43 +16175,43 @@
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =    7 Omega = +13.943140574725 eV  lamdba = +88.93 nm <FT> = +22.3951 <K_d> = -8.4520\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =    8 Omega = +14.129689426817 eV  lamdba = +87.76 nm <FT> = +22.7314 <K_d> = -8.6017\r\n",
+      "T00 ERR ...   T =    8 Omega = +14.129689426818 eV  lamdba = +87.76 nm <FT> = +22.7314 <K_d> = -8.6017\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+1    : 72.0%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =    9 Omega = +14.226327654069 eV  lamdba = +87.16 nm <FT> = +22.8418 <K_d> = -8.6155\r\n",
+      "T00 ERR ...   T =    9 Omega = +14.226327654070 eV  lamdba = +87.16 nm <FT> = +22.8418 <K_d> = -8.6155\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   10 Omega = +14.374586671073 eV  lamdba = +86.26 nm <FT> = +22.8659 <K_d> = -8.4913\r\n",
+      "T00 ERR ...   T =   10 Omega = +14.374586671074 eV  lamdba = +86.26 nm <FT> = +22.8659 <K_d> = -8.4913\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+2    : 56.2%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ... 2023-8-25 5:24:59 Setup Full singlet hamiltonian \r\n",
-      "T00 ERR ... 2023-8-25 5:24:59 Davidson Solver using 2 threads.\r\n",
-      "T00 ERR ... 2023-8-25 5:24:59 Tolerance : 0.0001\r\n",
-      "T00 ERR ... 2023-8-25 5:24:59 DPR Correction\r\n",
-      "T00 ERR ... 2023-8-25 5:24:59 Matrix size : 120x120\r\n",
-      "T00 ERR ... 2023-8-25 5:24:59 iter\tSearch Space\tNorm\r\n",
-      "T00 ERR ... 2023-8-25 5:24:59    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:24:59    1           35 \t 1.29e-02 \t  0.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:24:59    2           50 \t 9.32e-04 \t 40.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:24:59    3           61 \t 3.38e-05 \t 100.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:24:59 Davidson converged after 3 iterations.\r\n",
-      "T00 ERR ... 2023-8-25 5:24:59-----------------------------------\r\n",
-      "T00 ERR ... 2023-8-25 5:24:59- Davidson ran for 0.012830412secs.\r\n",
-      "T00 ERR ... 2023-8-25 5:24:59-----------------------------------\r\n",
-      "T00 ERR ... 2023-8-25 5:24:59 Solved BSE for singlets \r\n",
+      "T00 ERR ... 2023-9-1 5:22:48 Setup Full singlet hamiltonian \r\n",
+      "T00 ERR ... 2023-9-1 5:22:48 Davidson Solver using 2 threads.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:48 Tolerance : 0.0001\r\n",
+      "T00 ERR ... 2023-9-1 5:22:48 DPR Correction\r\n",
+      "T00 ERR ... 2023-9-1 5:22:48 Matrix size : 120x120\r\n",
+      "T00 ERR ... 2023-9-1 5:22:48 iter\tSearch Space\tNorm\r\n",
+      "T00 ERR ... 2023-9-1 5:22:48    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:22:48    1           35 \t 1.29e-02 \t  0.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:22:48    2           50 \t 9.32e-04 \t 40.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:22:48    3           61 \t 3.38e-05 \t 100.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:22:48 Davidson converged after 3 iterations.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:48-----------------------------------\r\n",
+      "T00 ERR ... 2023-9-1 5:22:48- Davidson ran for 0.017130722secs.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:48-----------------------------------\r\n",
+      "T00 ERR ... 2023-9-1 5:22:48 Solved BSE for singlets \r\n",
       "T00 ERR ...   ====== singlet energies (eV) ====== \r\n",
       "T00 ERR ...   S =    1 Omega = +13.838611776691 eV  lamdba = +89.60 nm <FT> = +21.2209 <K_x> = +0.9777 <K_d> = -8.3599\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.5301 dy = -0.4093 dz = +0.3396 |d|^2 = +0.5639 f = +0.1912\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+0    : 98.7%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    2 Omega = +13.899998164264 eV  lamdba = +89.21 nm <FT> = +21.2940 <K_x> = +1.0288 <K_d> = -8.4228\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1901 dy = -0.6257 dz = -0.4731 |d|^2 = +0.6515 f = +0.2219\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1901 dy = +0.6257 dz = +0.4731 |d|^2 = +0.6515 f = +0.2219\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+0    : 97.0%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    3 Omega = +13.966194038942 eV  lamdba = +88.79 nm <FT> = +21.3573 <K_x> = +1.1858 <K_d> = -8.5769\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.6224 dy = -0.3187 dz = +0.6421 |d|^2 = +0.9012 f = +0.3084\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.6224 dy = +0.3187 dz = -0.6421 |d|^2 = +0.9012 f = +0.3084\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+0    : 97.5%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =    4 Omega = +14.551205121970 eV  lamdba = +85.22 nm <FT> = +22.7164 <K_x> = +0.3386 <K_d> = -8.5038\r\n",
+      "T00 ERR ...   S =    4 Omega = +14.551205121971 eV  lamdba = +85.22 nm <FT> = +22.7164 <K_x> = +0.3386 <K_d> = -8.5038\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1703 dy = +0.0701 dz = -0.0440 |d|^2 = +0.0359 f = +0.0128\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+1    : 77.0%\r\n",
       "T00 ERR ... \r\n",
@@ -16237,42 +16237,42 @@
       "T00 ERR ...   S =   10 Omega = +16.031813694298 eV  lamdba = +77.35 nm <FT> = +23.2251 <K_x> = +2.2797 <K_d> = -9.4730\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.4406 dy = +1.0815 dz = +0.8264 |d|^2 = +2.0466 f = +0.8038\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:59 BSE calculation took 0.030606204 seconds.\r\n",
-      "T00 ERR ... 2023-8-25 5:24:59 GWBSE calculation finished \r\n",
+      "T00 ERR ... 2023-9-1 5:22:48 BSE calculation took 0.032507041 seconds.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:48 GWBSE calculation finished \r\n",
       "T00 ERR ... Next State is: s1\r\n",
-      "T00 ERR ... 2023-8-25 5:24:59 Evaluating polarregion 1\r\n",
-      "T00 ERR ... 2023-8-25 5:24:59 Evaluating interaction between polarregion 1 and qmregion 0\r\n",
+      "T00 ERR ... 2023-9-1 5:22:48 Evaluating polarregion 1\r\n",
+      "T00 ERR ... 2023-9-1 5:22:48 Evaluating interaction between polarregion 1 and qmregion 0\r\n",
       "T00 ERR ... Next State is: s1\r\n",
-      "T00 ERR ... 2023-8-25 5:25:0 Evaluating interaction between polarregion 1 and staticregion 2\r\n",
-      "T00 ERR ... 2023-8-25 5:25:0 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n",
-      "T00 ERR ... 2023-8-25 5:25:0 CG: #iterations: 2, estimated error: 2.73665623666e-05\r\n",
+      "T00 ERR ... 2023-9-1 5:22:49 Evaluating interaction between polarregion 1 and staticregion 2\r\n",
+      "T00 ERR ... 2023-9-1 5:22:49 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:49 CG: #iterations: 2, estimated error: 2.73665623748e-05\r\n",
       "T00 ERR ...   Total static energy [hrt]= 0.0009102654542\r\n",
       "T00 ERR ...   Total polar energy [hrt]= 0.0008124374894\r\n",
       "T00 ERR ...  Total energy [hrt]= 0.001722702944\r\n",
-      "T00 ERR ... 2023-8-25 5:25:0 Evaluating staticregion 2\r\n",
-      "T00 ERR ... 2023-8-25 5:25:0 Writing checkpoint to checkpoint_iter_8.hdf5\r\n",
-      "T00 ERR ...  Region:qmregion 0 is not converged deltaE=6.418497946e-06 RMS Dmat=0.000301043846 MaxDmat=0.001733243491\r\n",
-      "T00 ERR ... 2023-8-25 5:25:0 Region:polarregion 1 is converged deltaE=3.112542538e-06\r\n",
-      "T00 ERR ... 2023-8-25 5:25:0 --Total Energy all regions -39.72068217\r\n",
-      "T00 ERR ... 2023-8-25 5:25:0 --Inter Region SCF Iteration 9 of 50\r\n",
-      "T00 ERR ... 2023-8-25 5:25:0 Evaluating qmregion 0\r\n",
-      "T00 ERR ... 2023-8-25 5:25:0 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
-      "T00 ERR ... 2023-8-25 5:25:0 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
+      "T00 ERR ... 2023-9-1 5:22:49 Evaluating staticregion 2\r\n",
+      "T00 ERR ... 2023-9-1 5:22:49 Writing checkpoint to checkpoint_iter_8.hdf5\r\n",
+      "T00 ERR ...  Region:qmregion 0 is not converged deltaE=6.418497996e-06 RMS Dmat=0.0003010438461 MaxDmat=0.001733243491\r\n",
+      "T00 ERR ... 2023-9-1 5:22:49 Region:polarregion 1 is converged deltaE=3.112542539e-06\r\n",
+      "T00 ERR ... 2023-9-1 5:22:49 --Total Energy all regions -39.72068217\r\n",
+      "T00 ERR ... 2023-9-1 5:22:49 --Inter Region SCF Iteration 9 of 50\r\n",
+      "T00 ERR ... 2023-9-1 5:22:49 Evaluating qmregion 0\r\n",
+      "T00 ERR ... 2023-9-1 5:22:49 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
+      "T00 ERR ... 2023-9-1 5:22:49 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
       "T00 ERR ... Running DFT calculation\r\n",
-      "T00 ERR ... 2023-8-25 5:25:0 Using 2 threads\r\n",
-      "T00 ERR ... 2023-8-25 5:25:0 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2023-9-1 5:22:49 Using 2 threads\r\n",
+      "T00 ERR ... 2023-9-1 5:22:49 Using native Eigen implementation, no BLAS overload \r\n",
       "T00 ERR ...  Molecule Coordinates [A] \r\n",
       "T00 ERR ...   C   +30.3000 +1.2704 +5.5205\r\n",
       "T00 ERR ...   H   +31.2392 +1.4802 +6.0301\r\n",
       "T00 ERR ...   H   +30.4910 +0.6554 +4.6433\r\n",
       "T00 ERR ...   H   +29.8500 +2.2100 +5.2100\r\n",
       "T00 ERR ...   H   +29.6200 +0.7500 +6.2000\r\n",
-      "T00 ERR ... 2023-8-25 5:25:0 Loaded DFT Basis Set 3-21G with 17 functions\r\n",
-      "T00 ERR ... 2023-8-25 5:25:0 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
-      "T00 ERR ... 2023-8-25 5:25:0 Total number of electrons: 10\r\n",
-      "T00 ERR ... 2023-8-25 5:25:0 Smallest value of AOOverlap matrix is 0.03364074275\r\n",
-      "T00 ERR ... 2023-8-25 5:25:0 Removed 0 basisfunction from inverse overlap matrix\r\n",
-      "T00 ERR ... 2023-8-25 5:25:0 Convergence Options:\r\n",
+      "T00 ERR ... 2023-9-1 5:22:49 Loaded DFT Basis Set 3-21G with 17 functions\r\n",
+      "T00 ERR ... 2023-9-1 5:22:49 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
+      "T00 ERR ... 2023-9-1 5:22:49 Total number of electrons: 10\r\n",
+      "T00 ERR ... 2023-9-1 5:22:49 Smallest value of AOOverlap matrix is 0.03364074275\r\n",
+      "T00 ERR ... 2023-9-1 5:22:49 Removed 0 basisfunction from inverse overlap matrix\r\n",
+      "T00 ERR ... 2023-9-1 5:22:49 Convergence Options:\r\n",
       "T00 ERR ... \t\t Delta E [Ha]: 1e-07\r\n",
       "T00 ERR ... \t\t DIIS max error: 1e-07\r\n",
       "T00 ERR ... \t\t DIIS histlength: 20\r\n",
@@ -16282,10 +16282,10 @@
       "T00 ERR ... \t\t Levelshift[Ha]: 0\r\n",
       "T00 ERR ... \t\t Levelshift end: 0.2\r\n",
       "T00 ERR ... \t\t Mixing Parameter alpha: 0.7\r\n",
-      "T00 ERR ... 2023-8-25 5:25:0 Setup invariant parts of Electron Repulsion integrals \r\n",
-      "T00 ERR ... 2023-8-25 5:25:0 Constructed independent particle hamiltonian \r\n",
-      "T00 ERR ... 2023-8-25 5:25:0 Nuclear Repulsion Energy is 13.4434088\r\n",
-      "T00 ERR ... 2023-8-25 5:25:0 1350 External sites\r\n",
+      "T00 ERR ... 2023-9-1 5:22:49 Setup invariant parts of Electron Repulsion integrals \r\n",
+      "T00 ERR ... 2023-9-1 5:22:49 Constructed independent particle hamiltonian \r\n",
+      "T00 ERR ... 2023-9-1 5:22:49 Nuclear Repulsion Energy is 13.4434088\r\n",
+      "T00 ERR ... 2023-9-1 5:22:49 1350 External sites\r\n",
       "T00 ERR ...  Name      Coordinates[a0]     charge[e]         dipole[e*a0]    \r\n",
       "T00 ERR ...   C   +63.8902 +7.9543 +11.0171   -0.3282   +0.0090 +0.0011 -0.0060\r\n",
       "T00 ERR ...   H   +62.3892 +6.5470 +10.9796   +0.0824   +0.0094 +0.0029 -0.0001\r\n",
@@ -16339,78 +16339,78 @@
       "T00 ERR ...   H   +63.3627 +17.1020 +18.3492   +0.0819   -0.0014 -0.0005 +0.0014\r\n",
       "T00 ERR ...               ... (1300 sites not displayed)\r\n",
       "\r\n",
-      "T00 ERR ... 2023-8-25 5:25:0 Filled DFT external multipole potential matrix\r\n",
-      "T00 ERR ... 2023-8-25 5:25:0 Nuclei-external site interaction energy 0.0204347161\r\n",
-      "T00 ERR ... 2023-8-25 5:25:0 Using hybrid functional with alpha=0.25\r\n",
-      "T00 ERR ... 2023-8-25 5:25:0 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
-      "T00 ERR ... 2023-8-25 5:25:0 Setup Initial Guess using: atom\r\n",
-      "T00 ERR ... 2023-8-25 5:25:0 Calculating atom density for Cadding at \r\n",
+      "T00 ERR ... 2023-9-1 5:22:49 Filled DFT external multipole potential matrix\r\n",
+      "T00 ERR ... 2023-9-1 5:22:49 Nuclei-external site interaction energy 0.0204347161\r\n",
+      "T00 ERR ... 2023-9-1 5:22:49 Using hybrid functional with alpha=0.25\r\n",
+      "T00 ERR ... 2023-9-1 5:22:49 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
+      "T00 ERR ... 2023-9-1 5:22:49 Setup Initial Guess using: atom\r\n",
+      "T00 ERR ... 2023-9-1 5:22:49 Calculating atom density for Cadding at \r\n",
       " position\r\n",
       "\r\n",
-      "T00 ERR ... 2023-8-25 5:25:1 Calculating atom density for Hadding at \r\n",
+      "T00 ERR ... 2023-9-1 5:22:50 Calculating atom density for Hadding at \r\n",
       " position\r\n",
       "\r\n",
-      "T00 ERR ... 2023-8-25 5:25:1 STARTING SCF cycle\r\n",
+      "T00 ERR ... 2023-9-1 5:22:50 STARTING SCF cycle\r\n",
       "T00 ERR ...  --------------------------------------------------------------------------\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:25:1 Iteration 1 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:25:2 Total Energy -40.145662034\r\n",
-      "T00 ERR ... 2023-8-25 5:25:2 DIIs error 0.219656569436\r\n",
-      "T00 ERR ... 2023-8-25 5:25:2 Delta Etot 0\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:25:2 Iteration 2 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:25:2 Total Energy -40.1815804354\r\n",
-      "T00 ERR ... 2023-8-25 5:25:2 DIIs error 0.128764126108\r\n",
-      "T00 ERR ... 2023-8-25 5:25:2 Delta Etot -0.035918401391\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:25:2 Iteration 3 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:25:2 Total Energy -40.1980546609\r\n",
-      "T00 ERR ... 2023-8-25 5:25:2 DIIs error 0.0793380627148\r\n",
-      "T00 ERR ... 2023-8-25 5:25:2 Delta Etot -0.0164742255418\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:25:2 Iteration 4 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:25:2 Total Energy -40.2287153768\r\n",
-      "T00 ERR ... 2023-8-25 5:25:2 DIIs error 0.0296186506909\r\n",
-      "T00 ERR ... 2023-8-25 5:25:2 Delta Etot -0.0306607158465\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:25:2 Iteration 5 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:25:2 Total Energy -40.2286074947\r\n",
-      "T00 ERR ... 2023-8-25 5:25:2 DIIs error 0.0311986969051\r\n",
-      "T00 ERR ... 2023-8-25 5:25:2 Delta Etot 0.000107882067475\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:25:2 Iteration 6 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:25:2 Total Energy -40.2309588254\r\n",
-      "T00 ERR ... 2023-8-25 5:25:2 DIIs error 0.000318947444496\r\n",
-      "T00 ERR ... 2023-8-25 5:25:2 Delta Etot -0.00235133068769\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:25:2 Iteration 7 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:25:2 Total Energy -40.2309590803\r\n",
-      "T00 ERR ... 2023-8-25 5:25:2 DIIs error 2.04315894491e-05\r\n",
-      "T00 ERR ... 2023-8-25 5:25:2 Delta Etot -2.54895965668e-07\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:25:2 Iteration 8 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:25:2 Total Energy -40.2309590805\r\n",
-      "T00 ERR ... 2023-8-25 5:25:2 DIIs error 1.08205769647e-05\r\n",
-      "T00 ERR ... 2023-8-25 5:25:2 Delta Etot -2.43105091613e-10\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:25:2 Iteration 9 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:25:3 Total Energy -40.2309590809\r\n",
-      "T00 ERR ... 2023-8-25 5:25:3 DIIs error 3.49759918426e-06\r\n",
-      "T00 ERR ... 2023-8-25 5:25:3 Delta Etot -3.88894250136e-10\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:25:3 Iteration 10 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:25:3 Total Energy -40.2309590809\r\n",
-      "T00 ERR ... 2023-8-25 5:25:3 DIIs error 9.09315422024e-07\r\n",
-      "T00 ERR ... 2023-8-25 5:25:3 Delta Etot -4.52047288491e-11\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:25:3 Iteration 11 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:25:3 Total Energy -40.230959081\r\n",
-      "T00 ERR ... 2023-8-25 5:25:3 DIIs error 1.36305438198e-09\r\n",
-      "T00 ERR ... 2023-8-25 5:25:3 Delta Etot -3.01270119962e-12\r\n",
-      "T00 ERR ... 2023-8-25 5:25:3 Total Energy has converged to -3.0127012e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36305438e-09\r\n",
-      "T00 ERR ... 2023-8-25 5:25:3 Final Single Point Energy -40.230959081 Ha\r\n",
-      "T00 ERR ... 2023-8-25 5:25:3 Final Local Exc contribution -5.18429663115 Ha\r\n",
-      "T00 ERR ... 2023-8-25 5:25:3 Final Non Local Ex contribution -1.63926628975 Ha\r\n",
+      "T00 ERR ... 2023-9-1 5:22:50 Iteration 1 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:50 Total Energy -40.145662034\r\n",
+      "T00 ERR ... 2023-9-1 5:22:50 DIIs error 0.219656569436\r\n",
+      "T00 ERR ... 2023-9-1 5:22:50 Delta Etot 0\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:50 Iteration 2 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:50 Total Energy -40.1815804354\r\n",
+      "T00 ERR ... 2023-9-1 5:22:50 DIIs error 0.128764126108\r\n",
+      "T00 ERR ... 2023-9-1 5:22:50 Delta Etot -0.035918401391\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:50 Iteration 3 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:50 Total Energy -40.1980546609\r\n",
+      "T00 ERR ... 2023-9-1 5:22:50 DIIs error 0.0793380627148\r\n",
+      "T00 ERR ... 2023-9-1 5:22:50 Delta Etot -0.0164742255419\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:50 Iteration 4 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:51 Total Energy -40.2287153768\r\n",
+      "T00 ERR ... 2023-9-1 5:22:51 DIIs error 0.0296186506909\r\n",
+      "T00 ERR ... 2023-9-1 5:22:51 Delta Etot -0.0306607158465\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:51 Iteration 5 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:51 Total Energy -40.2286074947\r\n",
+      "T00 ERR ... 2023-9-1 5:22:51 DIIs error 0.0311986969051\r\n",
+      "T00 ERR ... 2023-9-1 5:22:51 Delta Etot 0.000107882067411\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:51 Iteration 6 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:51 Total Energy -40.2309588254\r\n",
+      "T00 ERR ... 2023-9-1 5:22:51 DIIs error 0.000318947444464\r\n",
+      "T00 ERR ... 2023-9-1 5:22:51 Delta Etot -0.00235133068763\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:51 Iteration 7 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:51 Total Energy -40.2309590803\r\n",
+      "T00 ERR ... 2023-9-1 5:22:51 DIIs error 2.04315895085e-05\r\n",
+      "T00 ERR ... 2023-9-1 5:22:51 Delta Etot -2.5489591593e-07\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:51 Iteration 8 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:51 Total Energy -40.2309590805\r\n",
+      "T00 ERR ... 2023-9-1 5:22:51 DIIs error 1.08205770218e-05\r\n",
+      "T00 ERR ... 2023-9-1 5:22:51 Delta Etot -2.43076669904e-10\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:51 Iteration 9 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:51 Total Energy -40.2309590809\r\n",
+      "T00 ERR ... 2023-9-1 5:22:51 DIIs error 3.49759930662e-06\r\n",
+      "T00 ERR ... 2023-9-1 5:22:51 Delta Etot -3.88915566418e-10\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:51 Iteration 10 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:51 Total Energy -40.2309590809\r\n",
+      "T00 ERR ... 2023-9-1 5:22:51 DIIs error 9.09315477537e-07\r\n",
+      "T00 ERR ... 2023-9-1 5:22:51 Delta Etot -4.52473614132e-11\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:51 Iteration 11 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:51 Total Energy -40.230959081\r\n",
+      "T00 ERR ... 2023-9-1 5:22:51 DIIs error 1.36306170149e-09\r\n",
+      "T00 ERR ... 2023-9-1 5:22:51 Delta Etot -3.01980662698e-12\r\n",
+      "T00 ERR ... 2023-9-1 5:22:51 Total Energy has converged to -3.01980663e-12[Ha] after 11 iterations. DIIS error is converged up to 1.3630617e-09\r\n",
+      "T00 ERR ... 2023-9-1 5:22:51 Final Single Point Energy -40.230959081 Ha\r\n",
+      "T00 ERR ... 2023-9-1 5:22:51 Final Local Exc contribution -5.18429663115 Ha\r\n",
+      "T00 ERR ... 2023-9-1 5:22:51 Final Non Local Ex contribution -1.63926628975 Ha\r\n",
       "T00 ERR ...   Orbital energies: \r\n",
       "T00 ERR ...   index occupation energy(Hartree) \r\n",
       "T00 ERR ...      0      2   -10.1479486478\r\n",
@@ -16430,17 +16430,17 @@
       "T00 ERR ...     14      0   +1.0904231683\r\n",
       "T00 ERR ...     15      0   +1.0921195357\r\n",
       "T00 ERR ...     16      0   +1.7121078357\r\n",
-      "T00 ERR ... 2023-8-25 5:25:3 Electric Dipole is[e*bohr]:\r\n",
+      "T00 ERR ... 2023-9-1 5:22:51 Electric Dipole is[e*bohr]:\r\n",
       "\t\t dx=0.0193606710084\r\n",
       "\t\t dy=0.0353547140009\r\n",
-      "\t\t dz=-0.0142953891773\r\n",
+      "\t\t dz=-0.0142953891774\r\n",
       "T00 ERR ... Writing result to temp.orb\r\n",
-      "T00 ERR ... 2023-8-25 5:25:3 DFT calculation took 2.781872986 seconds.\r\n",
-      "T00 ERR ... 2023-8-25 5:25:3 RPA level range [0:16]\r\n",
-      "T00 ERR ... 2023-8-25 5:25:3 GW  level range [0:16]\r\n",
-      "T00 ERR ... 2023-8-25 5:25:3 BSE level range occ[0:4]  virt[5:16]\r\n",
+      "T00 ERR ... 2023-9-1 5:22:51 DFT calculation took 2.637151359 seconds.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:51 RPA level range [0:16]\r\n",
+      "T00 ERR ... 2023-9-1 5:22:51 GW  level range [0:16]\r\n",
+      "T00 ERR ... 2023-9-1 5:22:51 BSE level range occ[0:4]  virt[5:16]\r\n",
       "T00 ERR ...  BSE type: full\r\n",
-      "T00 ERR ... 2023-8-25 5:25:3 BSE Hamiltonian has size 120x120\r\n",
+      "T00 ERR ... 2023-9-1 5:22:51 BSE Hamiltonian has size 120x120\r\n",
       "T00 ERR ...  BSE without Hqp offdiagonal elements\r\n",
       "T00 ERR ...  Running GW as: G0W0\r\n",
       "T00 ERR ...  qp_sc_limit [Hartree]: 1e-05\r\n",
@@ -16455,26 +16455,26 @@
       "T00 ERR ...  QP solver: grid\r\n",
       "T00 ERR ...  QP grid steps: 1001\r\n",
       "T00 ERR ...  QP grid spacing: 0.001\r\n",
-      "T00 ERR ... 2023-8-25 5:25:3 Using 2 threads\r\n",
-      "T00 ERR ... 2023-8-25 5:25:3 Using native Eigen implementation, no BLAS overload \r\n",
-      "T00 ERR ... 2023-8-25 5:25:3 Molecule Coordinates [A] \r\n",
+      "T00 ERR ... 2023-9-1 5:22:51 Using 2 threads\r\n",
+      "T00 ERR ... 2023-9-1 5:22:51 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2023-9-1 5:22:51 Molecule Coordinates [A] \r\n",
       "T00 ERR ...     0    C   30.3000 1.2704 5.5205\r\n",
       "T00 ERR ...     1    H   31.2392 1.4802 6.0301\r\n",
       "T00 ERR ...     2    H   30.4910 0.6554 4.6433\r\n",
       "T00 ERR ...     3    H   29.8500 2.2100 5.2100\r\n",
       "T00 ERR ...     4    H   29.6200 0.7500 6.2000\r\n",
-      "T00 ERR ... 2023-8-25 5:25:3 DFT data was created by xtp\r\n",
-      "T00 ERR ... 2023-8-25 5:25:3 Loaded DFT Basis Set 3-21G\r\n",
-      "T00 ERR ... 2023-8-25 5:25:3 Filled DFT Basis of size 17\r\n",
-      "T00 ERR ... 2023-8-25 5:25:3 Loaded Auxbasis Set aux-def2-svp\r\n",
-      "T00 ERR ... 2023-8-25 5:25:3 Filled Auxbasis of size 104\r\n",
-      "T00 ERR ... 2023-8-25 5:25:3 Calculating Mmn_beta (3-center-repulsion x orbitals)  \r\n",
-      "T00 ERR ... 2023-8-25 5:25:3 Calculated Mmn_beta (3-center-repulsion x orbitals)  \r\n",
-      "T00 ERR ... 2023-8-25 5:25:3 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH\r\n",
-      "T00 ERR ... 2023-8-25 5:25:3 Set hybrid exchange factor: 0.25\r\n",
-      "T00 ERR ... 2023-8-25 5:25:3 Calculated exchange-correlation expectation values \r\n",
-      "T00 ERR ... 2023-8-25 5:25:3 Calculated Hartree exchange contribution\r\n",
-      "T00 ERR ... 2023-8-25 5:25:3 Scissor shifting DFT energies by: 0 Hrt\r\n",
+      "T00 ERR ... 2023-9-1 5:22:51 DFT data was created by xtp\r\n",
+      "T00 ERR ... 2023-9-1 5:22:51 Loaded DFT Basis Set 3-21G\r\n",
+      "T00 ERR ... 2023-9-1 5:22:51 Filled DFT Basis of size 17\r\n",
+      "T00 ERR ... 2023-9-1 5:22:51 Loaded Auxbasis Set aux-def2-svp\r\n",
+      "T00 ERR ... 2023-9-1 5:22:51 Filled Auxbasis of size 104\r\n",
+      "T00 ERR ... 2023-9-1 5:22:51 Calculating Mmn_beta (3-center-repulsion x orbitals)  \r\n",
+      "T00 ERR ... 2023-9-1 5:22:51 Calculated Mmn_beta (3-center-repulsion x orbitals)  \r\n",
+      "T00 ERR ... 2023-9-1 5:22:51 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH\r\n",
+      "T00 ERR ... 2023-9-1 5:22:52 Set hybrid exchange factor: 0.25\r\n",
+      "T00 ERR ... 2023-9-1 5:22:52 Calculated exchange-correlation expectation values \r\n",
+      "T00 ERR ... 2023-9-1 5:22:52 Calculated Hartree exchange contribution\r\n",
+      "T00 ERR ... 2023-9-1 5:22:52 Scissor shifting DFT energies by: 0 Hrt\r\n",
       "T00 ERR ...   ====== Perturbative quasiparticle energies (Hartree) ====== \r\n",
       "T00 ERR ...    DeltaHLGap = +0.215514 Hartree\r\n",
       "T00 ERR ...   Level =    0 DFT = -10.1479 VXC = -1.7031 S-X = -2.6689 S-C = +0.5631 GWA = -10.5506\r\n",
@@ -16494,8 +16494,8 @@
       "T00 ERR ...   Level =   14 DFT = +1.0904 VXC = -0.3953 S-X = -0.1271 S-C = -0.1730 GWA = +1.1857\r\n",
       "T00 ERR ...   Level =   15 DFT = +1.0921 VXC = -0.3946 S-X = -0.1268 S-C = -0.1726 GWA = +1.1873\r\n",
       "T00 ERR ...   Level =   16 DFT = +1.7121 VXC = -0.3559 S-X = -0.1045 S-C = -0.0297 GWA = +1.9338\r\n",
-      "T00 ERR ... 2023-8-25 5:25:3 Calculated offdiagonal part of Sigma  \r\n",
-      "T00 ERR ... 2023-8-25 5:25:3 Full quasiparticle Hamiltonian  \r\n",
+      "T00 ERR ... 2023-9-1 5:22:52 Calculated offdiagonal part of Sigma  \r\n",
+      "T00 ERR ... 2023-9-1 5:22:52 Full quasiparticle Hamiltonian  \r\n",
       "T00 ERR ...   ====== Diagonalized quasiparticle energies (Hartree) ====== \r\n",
       "T00 ERR ...   Level =    0 PQP = -10.550598 DQP = -10.550784 \r\n",
       "T00 ERR ...   Level =    1 PQP = -0.824112 DQP = -0.824557 \r\n",
@@ -16514,23 +16514,23 @@
       "T00 ERR ...   Level =   14 PQP = +1.185716 DQP = +1.191519 \r\n",
       "T00 ERR ...   Level =   15 PQP = +1.187304 DQP = +1.289811 \r\n",
       "T00 ERR ...   Level =   16 PQP = +1.933788 DQP = +1.947619 \r\n",
-      "T00 ERR ... 2023-8-25 5:25:3 Diagonalized QP Hamiltonian  \r\n",
-      "T00 ERR ... 2023-8-25 5:25:3 GW calculation took 0.202864763 seconds.\r\n",
-      "T00 ERR ... 2023-8-25 5:25:3 Setup Full triplet hamiltonian \r\n",
-      "T00 ERR ... 2023-8-25 5:25:3 Davidson Solver using 2 threads.\r\n",
-      "T00 ERR ... 2023-8-25 5:25:3 Tolerance : 0.0001\r\n",
-      "T00 ERR ... 2023-8-25 5:25:3 DPR Correction\r\n",
-      "T00 ERR ... 2023-8-25 5:25:3 Matrix size : 120x120\r\n",
-      "T00 ERR ... 2023-8-25 5:25:3 iter\tSearch Space\tNorm\r\n",
-      "T00 ERR ... 2023-8-25 5:25:3    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:25:3    1           35 \t 1.41e-02 \t  0.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:25:3    2           50 \t 8.59e-04 \t 10.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:25:3    3           62 \t 2.81e-05 \t 100.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:25:3 Davidson converged after 3 iterations.\r\n",
-      "T00 ERR ... 2023-8-25 5:25:3-----------------------------------\r\n",
-      "T00 ERR ... 2023-8-25 5:25:3- Davidson ran for 0.011777283secs.\r\n",
-      "T00 ERR ... 2023-8-25 5:25:3-----------------------------------\r\n",
-      "T00 ERR ... 2023-8-25 5:25:3 Solved BSE for triplets \r\n",
+      "T00 ERR ... 2023-9-1 5:22:52 Diagonalized QP Hamiltonian  \r\n",
+      "T00 ERR ... 2023-9-1 5:22:52 GW calculation took 0.190912143 seconds.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:52 Setup Full triplet hamiltonian \r\n",
+      "T00 ERR ... 2023-9-1 5:22:52 Davidson Solver using 2 threads.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:52 Tolerance : 0.0001\r\n",
+      "T00 ERR ... 2023-9-1 5:22:52 DPR Correction\r\n",
+      "T00 ERR ... 2023-9-1 5:22:52 Matrix size : 120x120\r\n",
+      "T00 ERR ... 2023-9-1 5:22:52 iter\tSearch Space\tNorm\r\n",
+      "T00 ERR ... 2023-9-1 5:22:52    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:22:52    1           35 \t 1.41e-02 \t  0.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:22:52    2           50 \t 8.59e-04 \t 10.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:22:52    3           62 \t 2.81e-05 \t 100.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:22:52 Davidson converged after 3 iterations.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:52-----------------------------------\r\n",
+      "T00 ERR ... 2023-9-1 5:22:52- Davidson ran for 0.01580502secs.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:52-----------------------------------\r\n",
+      "T00 ERR ... 2023-9-1 5:22:52 Solved BSE for triplets \r\n",
       "T00 ERR ...   ====== triplet energies (eV) ====== \r\n",
       "T00 ERR ...   T =    1 Omega = +11.590450210928 eV  lamdba = +106.98 nm <FT> = +22.7900 <K_d> = -11.1996\r\n",
       "T00 ERR ...    \r\n",
@@ -16538,7 +16538,7 @@
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =    3 Omega = +11.827074595569 eV  lamdba = +104.84 nm <FT> = +22.4832 <K_d> = -10.6561\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =    4 Omega = +11.875195227654 eV  lamdba = +104.42 nm <FT> = +22.4500 <K_d> = -10.5748\r\n",
+      "T00 ERR ...   T =    4 Omega = +11.875195227655 eV  lamdba = +104.42 nm <FT> = +22.4500 <K_d> = -10.5748\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =    5 Omega = +13.656657594868 eV  lamdba = +90.80 nm <FT> = +22.2470 <K_d> = -8.5903\r\n",
       "T00 ERR ...    \r\n",
@@ -16546,7 +16546,7 @@
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =    7 Omega = +13.943259371057 eV  lamdba = +88.93 nm <FT> = +22.3952 <K_d> = -8.4520\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =    8 Omega = +14.129640172460 eV  lamdba = +87.76 nm <FT> = +22.7313 <K_d> = -8.6017\r\n",
+      "T00 ERR ...   T =    8 Omega = +14.129640172461 eV  lamdba = +87.76 nm <FT> = +22.7313 <K_d> = -8.6017\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+1    : 72.0%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =    9 Omega = +14.226372414743 eV  lamdba = +87.16 nm <FT> = +22.8418 <K_d> = -8.6154\r\n",
@@ -16554,51 +16554,51 @@
       "T00 ERR ...   T =   10 Omega = +14.374676546668 eV  lamdba = +86.26 nm <FT> = +22.8660 <K_d> = -8.4913\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+2    : 56.1%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ... 2023-8-25 5:25:3 Setup Full singlet hamiltonian \r\n",
-      "T00 ERR ... 2023-8-25 5:25:3 Davidson Solver using 2 threads.\r\n",
-      "T00 ERR ... 2023-8-25 5:25:3 Tolerance : 0.0001\r\n",
-      "T00 ERR ... 2023-8-25 5:25:3 DPR Correction\r\n",
-      "T00 ERR ... 2023-8-25 5:25:3 Matrix size : 120x120\r\n",
-      "T00 ERR ... 2023-8-25 5:25:3 iter\tSearch Space\tNorm\r\n",
-      "T00 ERR ... 2023-8-25 5:25:3    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:25:3    1           35 \t 1.29e-02 \t  0.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:25:3    2           50 \t 9.32e-04 \t 40.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:25:3    3           61 \t 3.38e-05 \t 100.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:25:3 Davidson converged after 3 iterations.\r\n",
-      "T00 ERR ... 2023-8-25 5:25:3-----------------------------------\r\n",
-      "T00 ERR ... 2023-8-25 5:25:3- Davidson ran for 0.0128356secs.\r\n",
-      "T00 ERR ... 2023-8-25 5:25:3-----------------------------------\r\n",
-      "T00 ERR ... 2023-8-25 5:25:3 Solved BSE for singlets \r\n",
+      "T00 ERR ... 2023-9-1 5:22:52 Setup Full singlet hamiltonian \r\n",
+      "T00 ERR ... 2023-9-1 5:22:52 Davidson Solver using 2 threads.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:52 Tolerance : 0.0001\r\n",
+      "T00 ERR ... 2023-9-1 5:22:52 DPR Correction\r\n",
+      "T00 ERR ... 2023-9-1 5:22:52 Matrix size : 120x120\r\n",
+      "T00 ERR ... 2023-9-1 5:22:52 iter\tSearch Space\tNorm\r\n",
+      "T00 ERR ... 2023-9-1 5:22:52    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:22:52    1           35 \t 1.29e-02 \t  0.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:22:52    2           50 \t 9.32e-04 \t 40.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:22:52    3           61 \t 3.38e-05 \t 100.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:22:52 Davidson converged after 3 iterations.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:52-----------------------------------\r\n",
+      "T00 ERR ... 2023-9-1 5:22:52- Davidson ran for 0.012659016secs.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:52-----------------------------------\r\n",
+      "T00 ERR ... 2023-9-1 5:22:52 Solved BSE for singlets \r\n",
       "T00 ERR ...   ====== singlet energies (eV) ====== \r\n",
       "T00 ERR ...   S =    1 Omega = +13.838549782372 eV  lamdba = +89.60 nm <FT> = +21.2209 <K_x> = +0.9776 <K_d> = -8.3599\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.5302 dy = +0.4089 dz = -0.3397 |d|^2 = +0.5638 f = +0.1911\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.5302 dy = -0.4089 dz = +0.3397 |d|^2 = +0.5638 f = +0.1911\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+0    : 98.7%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    2 Omega = +13.899924493520 eV  lamdba = +89.21 nm <FT> = +21.2939 <K_x> = +1.0287 <K_d> = -8.4227\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1896 dy = +0.6257 dz = +0.4731 |d|^2 = +0.6513 f = +0.2218\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1896 dy = -0.6257 dz = -0.4731 |d|^2 = +0.6513 f = +0.2218\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+0    : 97.0%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =    3 Omega = +13.966211980021 eV  lamdba = +88.79 nm <FT> = +21.3573 <K_x> = +1.1860 <K_d> = -8.5770\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.6224 dy = +0.3190 dz = -0.6421 |d|^2 = +0.9014 f = +0.3084\r\n",
+      "T00 ERR ...   S =    3 Omega = +13.966211980022 eV  lamdba = +88.79 nm <FT> = +21.3573 <K_x> = +1.1860 <K_d> = -8.5770\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.6224 dy = -0.3190 dz = +0.6421 |d|^2 = +0.9014 f = +0.3084\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+0    : 97.5%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    4 Omega = +14.551152045788 eV  lamdba = +85.22 nm <FT> = +22.7162 <K_x> = +0.3387 <K_d> = -8.5038\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1704 dy = -0.0702 dz = +0.0443 |d|^2 = +0.0359 f = +0.0128\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1704 dy = +0.0702 dz = -0.0443 |d|^2 = +0.0359 f = +0.0128\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+1    : 77.0%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    5 Omega = +14.601152862158 eV  lamdba = +84.92 nm <FT> = +22.7822 <K_x> = +0.3232 <K_d> = -8.5043\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0460 dy = -0.1295 dz = -0.2160 |d|^2 = +0.0656 f = +0.0234\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0460 dy = +0.1295 dz = +0.2160 |d|^2 = +0.0656 f = +0.0234\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+1    : 60.6%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    6 Omega = +14.637499005976 eV  lamdba = +84.71 nm <FT> = +22.8481 <K_x> = +0.2777 <K_d> = -8.4883\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1206 dy = +0.0280 dz = -0.0821 |d|^2 = +0.0221 f = +0.0079\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1206 dy = -0.0280 dz = +0.0821 |d|^2 = +0.0221 f = +0.0079\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+2    : 55.6%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    7 Omega = +14.990772476224 eV  lamdba = +82.72 nm <FT> = +22.8543 <K_x> = +0.7066 <K_d> = -8.5701\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0540 dy = -0.0878 dz = -0.0594 |d|^2 = +0.0142 f = +0.0052\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0540 dy = +0.0878 dz = +0.0594 |d|^2 = +0.0142 f = +0.0052\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    8 Omega = +15.014770780725 eV  lamdba = +82.59 nm <FT> = +22.9068 <K_x> = +0.6670 <K_d> = -8.5591\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0179 dy = -0.0439 dz = +0.0304 |d|^2 = +0.0032 f = +0.0012\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0179 dy = +0.0439 dz = -0.0304 |d|^2 = +0.0032 f = +0.0012\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+3    : 70.5%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    9 Omega = +15.998982402875 eV  lamdba = +77.50 nm <FT> = +23.1683 <K_x> = +2.1886 <K_d> = -9.3578\r\n",
@@ -16608,42 +16608,42 @@
       "T00 ERR ...   S =   10 Omega = +16.031811994955 eV  lamdba = +77.35 nm <FT> = +23.2251 <K_x> = +2.2797 <K_d> = -9.4730\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.4409 dy = +1.0818 dz = +0.8258 |d|^2 = +2.0466 f = +0.8039\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:25:3 BSE calculation took 0.02819474 seconds.\r\n",
-      "T00 ERR ... 2023-8-25 5:25:3 GWBSE calculation finished \r\n",
+      "T00 ERR ... 2023-9-1 5:22:52 BSE calculation took 0.032010341 seconds.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:52 GWBSE calculation finished \r\n",
       "T00 ERR ... Next State is: s1\r\n",
-      "T00 ERR ... 2023-8-25 5:25:3 Evaluating polarregion 1\r\n",
-      "T00 ERR ... 2023-8-25 5:25:3 Evaluating interaction between polarregion 1 and qmregion 0\r\n",
+      "T00 ERR ... 2023-9-1 5:22:52 Evaluating polarregion 1\r\n",
+      "T00 ERR ... 2023-9-1 5:22:52 Evaluating interaction between polarregion 1 and qmregion 0\r\n",
       "T00 ERR ... Next State is: s1\r\n",
-      "T00 ERR ... 2023-8-25 5:25:4 Evaluating interaction between polarregion 1 and staticregion 2\r\n",
-      "T00 ERR ... 2023-8-25 5:25:4 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n",
-      "T00 ERR ... 2023-8-25 5:25:4 CG: #iterations: 1, estimated error: 4.81073266792e-05\r\n",
+      "T00 ERR ... 2023-9-1 5:22:52 Evaluating interaction between polarregion 1 and staticregion 2\r\n",
+      "T00 ERR ... 2023-9-1 5:22:52 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:52 CG: #iterations: 1, estimated error: 4.81073267144e-05\r\n",
       "T00 ERR ...   Total static energy [hrt]= 0.0009102654542\r\n",
       "T00 ERR ...   Total polar energy [hrt]= 0.0008138909845\r\n",
       "T00 ERR ...  Total energy [hrt]= 0.001724156439\r\n",
-      "T00 ERR ... 2023-8-25 5:25:4 Evaluating staticregion 2\r\n",
-      "T00 ERR ... 2023-8-25 5:25:4 Writing checkpoint to checkpoint_iter_9.hdf5\r\n",
-      "T00 ERR ...  Region:qmregion 0 is not converged deltaE=3.124694274e-06 RMS Dmat=0.0001436156627 MaxDmat=0.0008267815798\r\n",
-      "T00 ERR ... 2023-8-25 5:25:4 Region:polarregion 1 is converged deltaE=1.453495101e-06\r\n",
-      "T00 ERR ... 2023-8-25 5:25:4 --Total Energy all regions -39.7206776\r\n",
-      "T00 ERR ... 2023-8-25 5:25:4 --Inter Region SCF Iteration 10 of 50\r\n",
-      "T00 ERR ... 2023-8-25 5:25:4 Evaluating qmregion 0\r\n",
-      "T00 ERR ... 2023-8-25 5:25:4 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
-      "T00 ERR ... 2023-8-25 5:25:4 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
+      "T00 ERR ... 2023-9-1 5:22:52 Evaluating staticregion 2\r\n",
+      "T00 ERR ... 2023-9-1 5:22:52 Writing checkpoint to checkpoint_iter_9.hdf5\r\n",
+      "T00 ERR ...  Region:qmregion 0 is not converged deltaE=3.124694267e-06 RMS Dmat=0.0001436156629 MaxDmat=0.0008267815808\r\n",
+      "T00 ERR ... 2023-9-1 5:22:52 Region:polarregion 1 is converged deltaE=1.453495103e-06\r\n",
+      "T00 ERR ... 2023-9-1 5:22:52 --Total Energy all regions -39.7206776\r\n",
+      "T00 ERR ... 2023-9-1 5:22:52 --Inter Region SCF Iteration 10 of 50\r\n",
+      "T00 ERR ... 2023-9-1 5:22:52 Evaluating qmregion 0\r\n",
+      "T00 ERR ... 2023-9-1 5:22:52 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
+      "T00 ERR ... 2023-9-1 5:22:52 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
       "T00 ERR ... Running DFT calculation\r\n",
-      "T00 ERR ... 2023-8-25 5:25:4 Using 2 threads\r\n",
-      "T00 ERR ... 2023-8-25 5:25:4 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2023-9-1 5:22:52 Using 2 threads\r\n",
+      "T00 ERR ... 2023-9-1 5:22:52 Using native Eigen implementation, no BLAS overload \r\n",
       "T00 ERR ...  Molecule Coordinates [A] \r\n",
       "T00 ERR ...   C   +30.3000 +1.2704 +5.5205\r\n",
       "T00 ERR ...   H   +31.2392 +1.4802 +6.0301\r\n",
       "T00 ERR ...   H   +30.4910 +0.6554 +4.6433\r\n",
       "T00 ERR ...   H   +29.8500 +2.2100 +5.2100\r\n",
       "T00 ERR ...   H   +29.6200 +0.7500 +6.2000\r\n",
-      "T00 ERR ... 2023-8-25 5:25:4 Loaded DFT Basis Set 3-21G with 17 functions\r\n",
-      "T00 ERR ... 2023-8-25 5:25:4 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
-      "T00 ERR ... 2023-8-25 5:25:4 Total number of electrons: 10\r\n",
-      "T00 ERR ... 2023-8-25 5:25:4 Smallest value of AOOverlap matrix is 0.03364074275\r\n",
-      "T00 ERR ... 2023-8-25 5:25:4 Removed 0 basisfunction from inverse overlap matrix\r\n",
-      "T00 ERR ... 2023-8-25 5:25:4 Convergence Options:\r\n",
+      "T00 ERR ... 2023-9-1 5:22:52 Loaded DFT Basis Set 3-21G with 17 functions\r\n",
+      "T00 ERR ... 2023-9-1 5:22:52 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
+      "T00 ERR ... 2023-9-1 5:22:52 Total number of electrons: 10\r\n",
+      "T00 ERR ... 2023-9-1 5:22:52 Smallest value of AOOverlap matrix is 0.03364074275\r\n",
+      "T00 ERR ... 2023-9-1 5:22:52 Removed 0 basisfunction from inverse overlap matrix\r\n",
+      "T00 ERR ... 2023-9-1 5:22:52 Convergence Options:\r\n",
       "T00 ERR ... \t\t Delta E [Ha]: 1e-07\r\n",
       "T00 ERR ... \t\t DIIS max error: 1e-07\r\n",
       "T00 ERR ... \t\t DIIS histlength: 20\r\n",
@@ -16653,10 +16653,10 @@
       "T00 ERR ... \t\t Levelshift[Ha]: 0\r\n",
       "T00 ERR ... \t\t Levelshift end: 0.2\r\n",
       "T00 ERR ... \t\t Mixing Parameter alpha: 0.7\r\n",
-      "T00 ERR ... 2023-8-25 5:25:4 Setup invariant parts of Electron Repulsion integrals \r\n",
-      "T00 ERR ... 2023-8-25 5:25:4 Constructed independent particle hamiltonian \r\n",
-      "T00 ERR ... 2023-8-25 5:25:4 Nuclear Repulsion Energy is 13.4434088\r\n",
-      "T00 ERR ... 2023-8-25 5:25:4 1350 External sites\r\n",
+      "T00 ERR ... 2023-9-1 5:22:52 Setup invariant parts of Electron Repulsion integrals \r\n",
+      "T00 ERR ... 2023-9-1 5:22:52 Constructed independent particle hamiltonian \r\n",
+      "T00 ERR ... 2023-9-1 5:22:52 Nuclear Repulsion Energy is 13.4434088\r\n",
+      "T00 ERR ... 2023-9-1 5:22:52 1350 External sites\r\n",
       "T00 ERR ...  Name      Coordinates[a0]     charge[e]         dipole[e*a0]    \r\n",
       "T00 ERR ...   C   +63.8902 +7.9543 +11.0171   -0.3282   +0.0090 +0.0011 -0.0060\r\n",
       "T00 ERR ...   H   +62.3892 +6.5470 +10.9796   +0.0824   +0.0094 +0.0029 -0.0001\r\n",
@@ -16710,78 +16710,78 @@
       "T00 ERR ...   H   +63.3627 +17.1020 +18.3492   +0.0819   -0.0014 -0.0005 +0.0014\r\n",
       "T00 ERR ...               ... (1300 sites not displayed)\r\n",
       "\r\n",
-      "T00 ERR ... 2023-8-25 5:25:4 Filled DFT external multipole potential matrix\r\n",
-      "T00 ERR ... 2023-8-25 5:25:4 Nuclei-external site interaction energy 0.0204347161\r\n",
-      "T00 ERR ... 2023-8-25 5:25:4 Using hybrid functional with alpha=0.25\r\n",
-      "T00 ERR ... 2023-8-25 5:25:4 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
-      "T00 ERR ... 2023-8-25 5:25:4 Setup Initial Guess using: atom\r\n",
-      "T00 ERR ... 2023-8-25 5:25:4 Calculating atom density for Cadding at \r\n",
+      "T00 ERR ... 2023-9-1 5:22:52 Filled DFT external multipole potential matrix\r\n",
+      "T00 ERR ... 2023-9-1 5:22:52 Nuclei-external site interaction energy 0.0204347161\r\n",
+      "T00 ERR ... 2023-9-1 5:22:52 Using hybrid functional with alpha=0.25\r\n",
+      "T00 ERR ... 2023-9-1 5:22:52 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
+      "T00 ERR ... 2023-9-1 5:22:52 Setup Initial Guess using: atom\r\n",
+      "T00 ERR ... 2023-9-1 5:22:52 Calculating atom density for Cadding at \r\n",
       " position\r\n",
       "\r\n",
-      "T00 ERR ... 2023-8-25 5:25:5 Calculating atom density for Hadding at \r\n",
+      "T00 ERR ... 2023-9-1 5:22:53 Calculating atom density for Hadding at \r\n",
       " position\r\n",
       "\r\n",
-      "T00 ERR ... 2023-8-25 5:25:5 STARTING SCF cycle\r\n",
+      "T00 ERR ... 2023-9-1 5:22:54 STARTING SCF cycle\r\n",
       "T00 ERR ...  --------------------------------------------------------------------------\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:25:5 Iteration 1 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:25:5 Total Energy -40.1456604338\r\n",
-      "T00 ERR ... 2023-8-25 5:25:5 DIIs error 0.219656568785\r\n",
-      "T00 ERR ... 2023-8-25 5:25:5 Delta Etot 0\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:25:5 Iteration 2 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:25:5 Total Energy -40.1815788354\r\n",
-      "T00 ERR ... 2023-8-25 5:25:5 DIIs error 0.128764126716\r\n",
-      "T00 ERR ... 2023-8-25 5:25:5 Delta Etot -0.035918401647\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:25:5 Iteration 3 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:25:6 Total Energy -40.1980530614\r\n",
-      "T00 ERR ... 2023-8-25 5:25:6 DIIs error 0.0793380631784\r\n",
-      "T00 ERR ... 2023-8-25 5:25:6 Delta Etot -0.016474225941\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:25:6 Iteration 4 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:25:6 Total Energy -40.2287137776\r\n",
-      "T00 ERR ... 2023-8-25 5:25:6 DIIs error 0.0296185989468\r\n",
-      "T00 ERR ... 2023-8-25 5:25:6 Delta Etot -0.0306607162724\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:25:6 Iteration 5 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:25:6 Total Energy -40.2286058958\r\n",
-      "T00 ERR ... 2023-8-25 5:25:6 DIIs error 0.0311986456688\r\n",
-      "T00 ERR ... 2023-8-25 5:25:6 Delta Etot 0.000107881870157\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:25:6 Iteration 6 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:25:6 Total Energy -40.2309572264\r\n",
-      "T00 ERR ... 2023-8-25 5:25:6 DIIs error 0.000318946537672\r\n",
-      "T00 ERR ... 2023-8-25 5:25:6 Delta Etot -0.00235133061725\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:25:6 Iteration 7 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:25:6 Total Energy -40.2309574813\r\n",
-      "T00 ERR ... 2023-8-25 5:25:6 DIIs error 2.04304566827e-05\r\n",
-      "T00 ERR ... 2023-8-25 5:25:6 Delta Etot -2.54895034857e-07\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:25:6 Iteration 8 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:25:6 Total Energy -40.2309574815\r\n",
-      "T00 ERR ... 2023-8-25 5:25:6 DIIs error 1.08204648032e-05\r\n",
-      "T00 ERR ... 2023-8-25 5:25:6 Delta Etot -2.43062459049e-10\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:25:6 Iteration 9 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:25:6 Total Energy -40.2309574819\r\n",
-      "T00 ERR ... 2023-8-25 5:25:6 DIIs error 3.49909563029e-06\r\n",
-      "T00 ERR ... 2023-8-25 5:25:6 Delta Etot -3.88823195863e-10\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:25:6 Iteration 10 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:25:6 Total Energy -40.230957482\r\n",
-      "T00 ERR ... 2023-8-25 5:25:6 DIIs error 9.09400773513e-07\r\n",
-      "T00 ERR ... 2023-8-25 5:25:6 Delta Etot -4.53326265415e-11\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:25:6 Iteration 11 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:25:7 Total Energy -40.230957482\r\n",
-      "T00 ERR ... 2023-8-25 5:25:7 DIIs error 1.3629597585e-09\r\n",
-      "T00 ERR ... 2023-8-25 5:25:7 Delta Etot -3.02691205434e-12\r\n",
-      "T00 ERR ... 2023-8-25 5:25:7 Total Energy has converged to -3.02691205e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36295976e-09\r\n",
-      "T00 ERR ... 2023-8-25 5:25:7 Final Single Point Energy -40.230957482 Ha\r\n",
-      "T00 ERR ... 2023-8-25 5:25:7 Final Local Exc contribution -5.18429662622 Ha\r\n",
-      "T00 ERR ... 2023-8-25 5:25:7 Final Non Local Ex contribution -1.63926628795 Ha\r\n",
+      "T00 ERR ... 2023-9-1 5:22:54 Iteration 1 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:54 Total Energy -40.1456604338\r\n",
+      "T00 ERR ... 2023-9-1 5:22:54 DIIs error 0.219656568785\r\n",
+      "T00 ERR ... 2023-9-1 5:22:54 Delta Etot 0\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:54 Iteration 2 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:54 Total Energy -40.1815788354\r\n",
+      "T00 ERR ... 2023-9-1 5:22:54 DIIs error 0.128764126716\r\n",
+      "T00 ERR ... 2023-9-1 5:22:54 Delta Etot -0.035918401647\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:54 Iteration 3 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:54 Total Energy -40.1980530614\r\n",
+      "T00 ERR ... 2023-9-1 5:22:54 DIIs error 0.0793380631784\r\n",
+      "T00 ERR ... 2023-9-1 5:22:54 Delta Etot -0.016474225941\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:54 Iteration 4 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:54 Total Energy -40.2287137776\r\n",
+      "T00 ERR ... 2023-9-1 5:22:54 DIIs error 0.0296185989468\r\n",
+      "T00 ERR ... 2023-9-1 5:22:54 Delta Etot -0.0306607162724\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:54 Iteration 5 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:54 Total Energy -40.2286058958\r\n",
+      "T00 ERR ... 2023-9-1 5:22:54 DIIs error 0.0311986456688\r\n",
+      "T00 ERR ... 2023-9-1 5:22:54 Delta Etot 0.000107881870207\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:54 Iteration 6 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:54 Total Energy -40.2309572264\r\n",
+      "T00 ERR ... 2023-9-1 5:22:54 DIIs error 0.000318946537665\r\n",
+      "T00 ERR ... 2023-9-1 5:22:54 Delta Etot -0.00235133061729\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:54 Iteration 7 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:54 Total Energy -40.2309574813\r\n",
+      "T00 ERR ... 2023-9-1 5:22:54 DIIs error 2.04304566761e-05\r\n",
+      "T00 ERR ... 2023-9-1 5:22:54 Delta Etot -2.54895056173e-07\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:54 Iteration 8 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:55 Total Energy -40.2309574815\r\n",
+      "T00 ERR ... 2023-9-1 5:22:55 DIIs error 1.08204648162e-05\r\n",
+      "T00 ERR ... 2023-9-1 5:22:55 Delta Etot -2.4300561563e-10\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:55 Iteration 9 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:55 Total Energy -40.2309574819\r\n",
+      "T00 ERR ... 2023-9-1 5:22:55 DIIs error 3.49909563501e-06\r\n",
+      "T00 ERR ... 2023-9-1 5:22:55 Delta Etot -3.88908460991e-10\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:55 Iteration 10 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:55 Total Energy -40.230957482\r\n",
+      "T00 ERR ... 2023-9-1 5:22:55 DIIs error 9.09400771942e-07\r\n",
+      "T00 ERR ... 2023-9-1 5:22:55 Delta Etot -4.52473614132e-11\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:55 Iteration 11 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:55 Total Energy -40.230957482\r\n",
+      "T00 ERR ... 2023-9-1 5:22:55 DIIs error 1.36294151202e-09\r\n",
+      "T00 ERR ... 2023-9-1 5:22:55 Delta Etot -3.04112290905e-12\r\n",
+      "T00 ERR ... 2023-9-1 5:22:55 Total Energy has converged to -3.04112291e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36294151e-09\r\n",
+      "T00 ERR ... 2023-9-1 5:22:55 Final Single Point Energy -40.230957482 Ha\r\n",
+      "T00 ERR ... 2023-9-1 5:22:55 Final Local Exc contribution -5.18429662622 Ha\r\n",
+      "T00 ERR ... 2023-9-1 5:22:55 Final Non Local Ex contribution -1.63926628795 Ha\r\n",
       "T00 ERR ...   Orbital energies: \r\n",
       "T00 ERR ...   index occupation energy(Hartree) \r\n",
       "T00 ERR ...      0      2   -10.1479484809\r\n",
@@ -16801,17 +16801,17 @@
       "T00 ERR ...     14      0   +1.0904252837\r\n",
       "T00 ERR ...     15      0   +1.0921194365\r\n",
       "T00 ERR ...     16      0   +1.7121080246\r\n",
-      "T00 ERR ... 2023-8-25 5:25:7 Electric Dipole is[e*bohr]:\r\n",
+      "T00 ERR ... 2023-9-1 5:22:55 Electric Dipole is[e*bohr]:\r\n",
       "\t\t dx=0.0193908901714\r\n",
       "\t\t dy=0.0353579235205\r\n",
       "\t\t dz=-0.0142991897414\r\n",
       "T00 ERR ... Writing result to temp.orb\r\n",
-      "T00 ERR ... 2023-8-25 5:25:7 DFT calculation took 2.771949317 seconds.\r\n",
-      "T00 ERR ... 2023-8-25 5:25:7 RPA level range [0:16]\r\n",
-      "T00 ERR ... 2023-8-25 5:25:7 GW  level range [0:16]\r\n",
-      "T00 ERR ... 2023-8-25 5:25:7 BSE level range occ[0:4]  virt[5:16]\r\n",
+      "T00 ERR ... 2023-9-1 5:22:55 DFT calculation took 2.630750865 seconds.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:55 RPA level range [0:16]\r\n",
+      "T00 ERR ... 2023-9-1 5:22:55 GW  level range [0:16]\r\n",
+      "T00 ERR ... 2023-9-1 5:22:55 BSE level range occ[0:4]  virt[5:16]\r\n",
       "T00 ERR ...  BSE type: full\r\n",
-      "T00 ERR ... 2023-8-25 5:25:7 BSE Hamiltonian has size 120x120\r\n",
+      "T00 ERR ... 2023-9-1 5:22:55 BSE Hamiltonian has size 120x120\r\n",
       "T00 ERR ...  BSE without Hqp offdiagonal elements\r\n",
       "T00 ERR ...  Running GW as: G0W0\r\n",
       "T00 ERR ...  qp_sc_limit [Hartree]: 1e-05\r\n",
@@ -16826,26 +16826,26 @@
       "T00 ERR ...  QP solver: grid\r\n",
       "T00 ERR ...  QP grid steps: 1001\r\n",
       "T00 ERR ...  QP grid spacing: 0.001\r\n",
-      "T00 ERR ... 2023-8-25 5:25:7 Using 2 threads\r\n",
-      "T00 ERR ... 2023-8-25 5:25:7 Using native Eigen implementation, no BLAS overload \r\n",
-      "T00 ERR ... 2023-8-25 5:25:7 Molecule Coordinates [A] \r\n",
+      "T00 ERR ... 2023-9-1 5:22:55 Using 2 threads\r\n",
+      "T00 ERR ... 2023-9-1 5:22:55 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2023-9-1 5:22:55 Molecule Coordinates [A] \r\n",
       "T00 ERR ...     0    C   30.3000 1.2704 5.5205\r\n",
       "T00 ERR ...     1    H   31.2392 1.4802 6.0301\r\n",
       "T00 ERR ...     2    H   30.4910 0.6554 4.6433\r\n",
       "T00 ERR ...     3    H   29.8500 2.2100 5.2100\r\n",
       "T00 ERR ...     4    H   29.6200 0.7500 6.2000\r\n",
-      "T00 ERR ... 2023-8-25 5:25:7 DFT data was created by xtp\r\n",
-      "T00 ERR ... 2023-8-25 5:25:7 Loaded DFT Basis Set 3-21G\r\n",
-      "T00 ERR ... 2023-8-25 5:25:7 Filled DFT Basis of size 17\r\n",
-      "T00 ERR ... 2023-8-25 5:25:7 Loaded Auxbasis Set aux-def2-svp\r\n",
-      "T00 ERR ... 2023-8-25 5:25:7 Filled Auxbasis of size 104\r\n",
-      "T00 ERR ... 2023-8-25 5:25:7 Calculating Mmn_beta (3-center-repulsion x orbitals)  \r\n",
-      "T00 ERR ... 2023-8-25 5:25:7 Calculated Mmn_beta (3-center-repulsion x orbitals)  \r\n",
-      "T00 ERR ... 2023-8-25 5:25:7 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH\r\n",
-      "T00 ERR ... 2023-8-25 5:25:7 Set hybrid exchange factor: 0.25\r\n",
-      "T00 ERR ... 2023-8-25 5:25:7 Calculated exchange-correlation expectation values \r\n",
-      "T00 ERR ... 2023-8-25 5:25:7 Calculated Hartree exchange contribution\r\n",
-      "T00 ERR ... 2023-8-25 5:25:7 Scissor shifting DFT energies by: 0 Hrt\r\n",
+      "T00 ERR ... 2023-9-1 5:22:55 DFT data was created by xtp\r\n",
+      "T00 ERR ... 2023-9-1 5:22:55 Loaded DFT Basis Set 3-21G\r\n",
+      "T00 ERR ... 2023-9-1 5:22:55 Filled DFT Basis of size 17\r\n",
+      "T00 ERR ... 2023-9-1 5:22:55 Loaded Auxbasis Set aux-def2-svp\r\n",
+      "T00 ERR ... 2023-9-1 5:22:55 Filled Auxbasis of size 104\r\n",
+      "T00 ERR ... 2023-9-1 5:22:55 Calculating Mmn_beta (3-center-repulsion x orbitals)  \r\n",
+      "T00 ERR ... 2023-9-1 5:22:55 Calculated Mmn_beta (3-center-repulsion x orbitals)  \r\n",
+      "T00 ERR ... 2023-9-1 5:22:55 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH\r\n",
+      "T00 ERR ... 2023-9-1 5:22:55 Set hybrid exchange factor: 0.25\r\n",
+      "T00 ERR ... 2023-9-1 5:22:55 Calculated exchange-correlation expectation values \r\n",
+      "T00 ERR ... 2023-9-1 5:22:55 Calculated Hartree exchange contribution\r\n",
+      "T00 ERR ... 2023-9-1 5:22:55 Scissor shifting DFT energies by: 0 Hrt\r\n",
       "T00 ERR ...   ====== Perturbative quasiparticle energies (Hartree) ====== \r\n",
       "T00 ERR ...    DeltaHLGap = +0.215514 Hartree\r\n",
       "T00 ERR ...   Level =    0 DFT = -10.1479 VXC = -1.7031 S-X = -2.6689 S-C = +0.5631 GWA = -10.5506\r\n",
@@ -16865,8 +16865,8 @@
       "T00 ERR ...   Level =   14 DFT = +1.0904 VXC = -0.3953 S-X = -0.1271 S-C = -0.1730 GWA = +1.1857\r\n",
       "T00 ERR ...   Level =   15 DFT = +1.0921 VXC = -0.3946 S-X = -0.1268 S-C = -0.1726 GWA = +1.1873\r\n",
       "T00 ERR ...   Level =   16 DFT = +1.7121 VXC = -0.3559 S-X = -0.1045 S-C = -0.0297 GWA = +1.9338\r\n",
-      "T00 ERR ... 2023-8-25 5:25:7 Calculated offdiagonal part of Sigma  \r\n",
-      "T00 ERR ... 2023-8-25 5:25:7 Full quasiparticle Hamiltonian  \r\n",
+      "T00 ERR ... 2023-9-1 5:22:55 Calculated offdiagonal part of Sigma  \r\n",
+      "T00 ERR ... 2023-9-1 5:22:55 Full quasiparticle Hamiltonian  \r\n",
       "T00 ERR ...   ====== Diagonalized quasiparticle energies (Hartree) ====== \r\n",
       "T00 ERR ...   Level =    0 PQP = -10.550598 DQP = -10.550784 \r\n",
       "T00 ERR ...   Level =    1 PQP = -0.824112 DQP = -0.824557 \r\n",
@@ -16885,27 +16885,27 @@
       "T00 ERR ...   Level =   14 PQP = +1.185717 DQP = +1.191519 \r\n",
       "T00 ERR ...   Level =   15 PQP = +1.187307 DQP = +1.289811 \r\n",
       "T00 ERR ...   Level =   16 PQP = +1.933788 DQP = +1.947619 \r\n",
-      "T00 ERR ... 2023-8-25 5:25:7 Diagonalized QP Hamiltonian  \r\n",
-      "T00 ERR ... 2023-8-25 5:25:7 GW calculation took 0.201293538 seconds.\r\n",
-      "T00 ERR ... 2023-8-25 5:25:7 Setup Full triplet hamiltonian \r\n",
-      "T00 ERR ... 2023-8-25 5:25:7 Davidson Solver using 2 threads.\r\n",
-      "T00 ERR ... 2023-8-25 5:25:7 Tolerance : 0.0001\r\n",
-      "T00 ERR ... 2023-8-25 5:25:7 DPR Correction\r\n",
-      "T00 ERR ... 2023-8-25 5:25:7 Matrix size : 120x120\r\n",
-      "T00 ERR ... 2023-8-25 5:25:7 iter\tSearch Space\tNorm\r\n",
-      "T00 ERR ... 2023-8-25 5:25:7    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:25:7    1           35 \t 1.41e-02 \t  0.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:25:7    2           50 \t 8.59e-04 \t 10.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:25:7    3           62 \t 2.81e-05 \t 100.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:25:7 Davidson converged after 3 iterations.\r\n",
-      "T00 ERR ... 2023-8-25 5:25:7-----------------------------------\r\n",
-      "T00 ERR ... 2023-8-25 5:25:7- Davidson ran for 0.016416256secs.\r\n",
-      "T00 ERR ... 2023-8-25 5:25:7-----------------------------------\r\n",
-      "T00 ERR ... 2023-8-25 5:25:7 Solved BSE for triplets \r\n",
+      "T00 ERR ... 2023-9-1 5:22:55 Diagonalized QP Hamiltonian  \r\n",
+      "T00 ERR ... 2023-9-1 5:22:55 GW calculation took 0.19085607 seconds.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:55 Setup Full triplet hamiltonian \r\n",
+      "T00 ERR ... 2023-9-1 5:22:55 Davidson Solver using 2 threads.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:55 Tolerance : 0.0001\r\n",
+      "T00 ERR ... 2023-9-1 5:22:55 DPR Correction\r\n",
+      "T00 ERR ... 2023-9-1 5:22:55 Matrix size : 120x120\r\n",
+      "T00 ERR ... 2023-9-1 5:22:55 iter\tSearch Space\tNorm\r\n",
+      "T00 ERR ... 2023-9-1 5:22:55    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:22:55    1           35 \t 1.41e-02 \t  0.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:22:55    2           50 \t 8.59e-04 \t 10.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:22:55    3           62 \t 2.81e-05 \t 100.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:22:55 Davidson converged after 3 iterations.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:55-----------------------------------\r\n",
+      "T00 ERR ... 2023-9-1 5:22:55- Davidson ran for 0.012273417secs.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:55-----------------------------------\r\n",
+      "T00 ERR ... 2023-9-1 5:22:55 Solved BSE for triplets \r\n",
       "T00 ERR ...   ====== triplet energies (eV) ====== \r\n",
       "T00 ERR ...   T =    1 Omega = +11.590378251002 eV  lamdba = +106.99 nm <FT> = +22.7898 <K_d> = -11.1995\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =    2 Omega = +11.768459600268 eV  lamdba = +105.37 nm <FT> = +22.9507 <K_d> = -11.1823\r\n",
+      "T00 ERR ...   T =    2 Omega = +11.768459600269 eV  lamdba = +105.37 nm <FT> = +22.9507 <K_d> = -11.1823\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =    3 Omega = +11.827147917115 eV  lamdba = +104.84 nm <FT> = +22.4836 <K_d> = -10.6565\r\n",
       "T00 ERR ...    \r\n",
@@ -16917,7 +16917,7 @@
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =    7 Omega = +13.943325046028 eV  lamdba = +88.93 nm <FT> = +22.3953 <K_d> = -8.4519\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =    8 Omega = +14.129617129980 eV  lamdba = +87.76 nm <FT> = +22.7313 <K_d> = -8.6017\r\n",
+      "T00 ERR ...   T =    8 Omega = +14.129617129981 eV  lamdba = +87.76 nm <FT> = +22.7313 <K_d> = -8.6017\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+1    : 72.0%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =    9 Omega = +14.226395150804 eV  lamdba = +87.16 nm <FT> = +22.8418 <K_d> = -8.6154\r\n",
@@ -16925,24 +16925,24 @@
       "T00 ERR ...   T =   10 Omega = +14.374727953325 eV  lamdba = +86.26 nm <FT> = +22.8660 <K_d> = -8.4913\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+2    : 56.1%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ... 2023-8-25 5:25:7 Setup Full singlet hamiltonian \r\n",
-      "T00 ERR ... 2023-8-25 5:25:7 Davidson Solver using 2 threads.\r\n",
-      "T00 ERR ... 2023-8-25 5:25:7 Tolerance : 0.0001\r\n",
-      "T00 ERR ... 2023-8-25 5:25:7 DPR Correction\r\n",
-      "T00 ERR ... 2023-8-25 5:25:7 Matrix size : 120x120\r\n",
-      "T00 ERR ... 2023-8-25 5:25:7 iter\tSearch Space\tNorm\r\n",
-      "T00 ERR ... 2023-8-25 5:25:7    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:25:7    1           35 \t 1.29e-02 \t  0.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:25:7    2           50 \t 9.32e-04 \t 40.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:25:7    3           61 \t 3.38e-05 \t 100.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:25:7 Davidson converged after 3 iterations.\r\n",
-      "T00 ERR ... 2023-8-25 5:25:7-----------------------------------\r\n",
-      "T00 ERR ... 2023-8-25 5:25:7- Davidson ran for 0.013087804secs.\r\n",
-      "T00 ERR ... 2023-8-25 5:25:7-----------------------------------\r\n",
-      "T00 ERR ... 2023-8-25 5:25:7 Solved BSE for singlets \r\n",
+      "T00 ERR ... 2023-9-1 5:22:55 Setup Full singlet hamiltonian \r\n",
+      "T00 ERR ... 2023-9-1 5:22:55 Davidson Solver using 2 threads.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:55 Tolerance : 0.0001\r\n",
+      "T00 ERR ... 2023-9-1 5:22:55 DPR Correction\r\n",
+      "T00 ERR ... 2023-9-1 5:22:55 Matrix size : 120x120\r\n",
+      "T00 ERR ... 2023-9-1 5:22:55 iter\tSearch Space\tNorm\r\n",
+      "T00 ERR ... 2023-9-1 5:22:55    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:22:55    1           35 \t 1.29e-02 \t  0.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:22:55    2           50 \t 9.32e-04 \t 40.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:22:55    3           61 \t 3.38e-05 \t 100.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:22:55 Davidson converged after 3 iterations.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:55-----------------------------------\r\n",
+      "T00 ERR ... 2023-9-1 5:22:55- Davidson ran for 0.015308922secs.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:55-----------------------------------\r\n",
+      "T00 ERR ... 2023-9-1 5:22:55 Solved BSE for singlets \r\n",
       "T00 ERR ...   ====== singlet energies (eV) ====== \r\n",
       "T00 ERR ...   S =    1 Omega = +13.838520845897 eV  lamdba = +89.60 nm <FT> = +21.2209 <K_x> = +0.9775 <K_d> = -8.3599\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.5303 dy = +0.4088 dz = -0.3397 |d|^2 = +0.5637 f = +0.1911\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.5303 dy = -0.4088 dz = +0.3397 |d|^2 = +0.5637 f = +0.1911\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+0    : 98.7%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    2 Omega = +13.899890198140 eV  lamdba = +89.21 nm <FT> = +21.2939 <K_x> = +1.0286 <K_d> = -8.4226\r\n",
@@ -16954,7 +16954,7 @@
       "T00 ERR ...            HOMO-2   -> LUMO+0    : 97.5%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    4 Omega = +14.551129761586 eV  lamdba = +85.22 nm <FT> = +22.7162 <K_x> = +0.3388 <K_d> = -8.5038\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1704 dy = -0.0703 dz = +0.0444 |d|^2 = +0.0360 f = +0.0128\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1704 dy = +0.0703 dz = -0.0444 |d|^2 = +0.0360 f = +0.0128\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+1    : 77.0%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    5 Omega = +14.601150360765 eV  lamdba = +84.92 nm <FT> = +22.7821 <K_x> = +0.3233 <K_d> = -8.5043\r\n",
@@ -16972,49 +16972,49 @@
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0178 dy = +0.0439 dz = -0.0304 |d|^2 = +0.0032 f = +0.0012\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+3    : 70.5%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =    9 Omega = +15.998976143326 eV  lamdba = +77.50 nm <FT> = +23.1683 <K_x> = +2.1885 <K_d> = -9.3578\r\n",
+      "T00 ERR ...   S =    9 Omega = +15.998976143327 eV  lamdba = +77.50 nm <FT> = +23.1683 <K_x> = +2.1885 <K_d> = -9.3578\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.8939 dy = -0.8746 dz = +0.5876 |d|^2 = +1.9093 f = +0.7484\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+1    : 60.5%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   10 Omega = +16.031815738035 eV  lamdba = +77.35 nm <FT> = +23.2251 <K_x> = +2.2797 <K_d> = -9.4730\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.4413 dy = +1.0820 dz = +0.8254 |d|^2 = +2.0467 f = +0.8039\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:25:7 BSE calculation took 0.032655309 seconds.\r\n",
-      "T00 ERR ... 2023-8-25 5:25:7 GWBSE calculation finished \r\n",
+      "T00 ERR ... 2023-9-1 5:22:55 BSE calculation took 0.031129945 seconds.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:55 GWBSE calculation finished \r\n",
       "T00 ERR ... Next State is: s1\r\n",
-      "T00 ERR ... 2023-8-25 5:25:7 Evaluating polarregion 1\r\n",
-      "T00 ERR ... 2023-8-25 5:25:7 Evaluating interaction between polarregion 1 and qmregion 0\r\n",
+      "T00 ERR ... 2023-9-1 5:22:55 Evaluating polarregion 1\r\n",
+      "T00 ERR ... 2023-9-1 5:22:55 Evaluating interaction between polarregion 1 and qmregion 0\r\n",
       "T00 ERR ... Next State is: s1\r\n",
-      "T00 ERR ... 2023-8-25 5:25:7 Evaluating interaction between polarregion 1 and staticregion 2\r\n",
-      "T00 ERR ... 2023-8-25 5:25:7 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n",
-      "T00 ERR ... 2023-8-25 5:25:7 CG: #iterations: 1, estimated error: 2.35101933966e-05\r\n",
+      "T00 ERR ... 2023-9-1 5:22:56 Evaluating interaction between polarregion 1 and staticregion 2\r\n",
+      "T00 ERR ... 2023-9-1 5:22:56 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:56 CG: #iterations: 1, estimated error: 2.35101933845e-05\r\n",
       "T00 ERR ...   Total static energy [hrt]= 0.0009102654542\r\n",
       "T00 ERR ...   Total polar energy [hrt]= 0.0008146013497\r\n",
       "T00 ERR ...  Total energy [hrt]= 0.001724866804\r\n",
-      "T00 ERR ... 2023-8-25 5:25:7 Evaluating staticregion 2\r\n",
-      "T00 ERR ... 2023-8-25 5:25:7 Writing checkpoint to checkpoint_iter_10.hdf5\r\n",
-      "T00 ERR ...  Region:qmregion 0 is not converged deltaE=5.355845474e-07 RMS Dmat=6.754438192e-05 MaxDmat=0.0003882751713\r\n",
-      "T00 ERR ... 2023-8-25 5:25:7 Region:polarregion 1 is converged deltaE=7.103651356e-07\r\n",
-      "T00 ERR ... 2023-8-25 5:25:7 --Total Energy all regions -39.72067635\r\n",
-      "T00 ERR ... 2023-8-25 5:25:7 --Inter Region SCF Iteration 11 of 50\r\n",
-      "T00 ERR ... 2023-8-25 5:25:7 Evaluating qmregion 0\r\n",
-      "T00 ERR ... 2023-8-25 5:25:7 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
-      "T00 ERR ... 2023-8-25 5:25:7 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
+      "T00 ERR ... 2023-9-1 5:22:56 Evaluating staticregion 2\r\n",
+      "T00 ERR ... 2023-9-1 5:22:56 Writing checkpoint to checkpoint_iter_10.hdf5\r\n",
+      "T00 ERR ...  Region:qmregion 0 is not converged deltaE=5.355845758e-07 RMS Dmat=6.754438183e-05 MaxDmat=0.0003882751707\r\n",
+      "T00 ERR ... 2023-9-1 5:22:56 Region:polarregion 1 is converged deltaE=7.103651342e-07\r\n",
+      "T00 ERR ... 2023-9-1 5:22:56 --Total Energy all regions -39.72067635\r\n",
+      "T00 ERR ... 2023-9-1 5:22:56 --Inter Region SCF Iteration 11 of 50\r\n",
+      "T00 ERR ... 2023-9-1 5:22:56 Evaluating qmregion 0\r\n",
+      "T00 ERR ... 2023-9-1 5:22:56 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
+      "T00 ERR ... 2023-9-1 5:22:56 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
       "T00 ERR ... Running DFT calculation\r\n",
-      "T00 ERR ... 2023-8-25 5:25:7 Using 2 threads\r\n",
-      "T00 ERR ... 2023-8-25 5:25:7 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2023-9-1 5:22:56 Using 2 threads\r\n",
+      "T00 ERR ... 2023-9-1 5:22:56 Using native Eigen implementation, no BLAS overload \r\n",
       "T00 ERR ...  Molecule Coordinates [A] \r\n",
       "T00 ERR ...   C   +30.3000 +1.2704 +5.5205\r\n",
       "T00 ERR ...   H   +31.2392 +1.4802 +6.0301\r\n",
       "T00 ERR ...   H   +30.4910 +0.6554 +4.6433\r\n",
       "T00 ERR ...   H   +29.8500 +2.2100 +5.2100\r\n",
       "T00 ERR ...   H   +29.6200 +0.7500 +6.2000\r\n",
-      "T00 ERR ... 2023-8-25 5:25:7 Loaded DFT Basis Set 3-21G with 17 functions\r\n",
-      "T00 ERR ... 2023-8-25 5:25:7 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
-      "T00 ERR ... 2023-8-25 5:25:7 Total number of electrons: 10\r\n",
-      "T00 ERR ... 2023-8-25 5:25:7 Smallest value of AOOverlap matrix is 0.03364074275\r\n",
-      "T00 ERR ... 2023-8-25 5:25:7 Removed 0 basisfunction from inverse overlap matrix\r\n",
-      "T00 ERR ... 2023-8-25 5:25:7 Convergence Options:\r\n",
+      "T00 ERR ... 2023-9-1 5:22:56 Loaded DFT Basis Set 3-21G with 17 functions\r\n",
+      "T00 ERR ... 2023-9-1 5:22:56 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
+      "T00 ERR ... 2023-9-1 5:22:56 Total number of electrons: 10\r\n",
+      "T00 ERR ... 2023-9-1 5:22:56 Smallest value of AOOverlap matrix is 0.03364074275\r\n",
+      "T00 ERR ... 2023-9-1 5:22:56 Removed 0 basisfunction from inverse overlap matrix\r\n",
+      "T00 ERR ... 2023-9-1 5:22:56 Convergence Options:\r\n",
       "T00 ERR ... \t\t Delta E [Ha]: 1e-07\r\n",
       "T00 ERR ... \t\t DIIS max error: 1e-07\r\n",
       "T00 ERR ... \t\t DIIS histlength: 20\r\n",
@@ -17024,10 +17024,10 @@
       "T00 ERR ... \t\t Levelshift[Ha]: 0\r\n",
       "T00 ERR ... \t\t Levelshift end: 0.2\r\n",
       "T00 ERR ... \t\t Mixing Parameter alpha: 0.7\r\n",
-      "T00 ERR ... 2023-8-25 5:25:8 Setup invariant parts of Electron Repulsion integrals \r\n",
-      "T00 ERR ... 2023-8-25 5:25:8 Constructed independent particle hamiltonian \r\n",
-      "T00 ERR ... 2023-8-25 5:25:8 Nuclear Repulsion Energy is 13.4434088\r\n",
-      "T00 ERR ... 2023-8-25 5:25:8 1350 External sites\r\n",
+      "T00 ERR ... 2023-9-1 5:22:56 Setup invariant parts of Electron Repulsion integrals \r\n",
+      "T00 ERR ... 2023-9-1 5:22:56 Constructed independent particle hamiltonian \r\n",
+      "T00 ERR ... 2023-9-1 5:22:56 Nuclear Repulsion Energy is 13.4434088\r\n",
+      "T00 ERR ... 2023-9-1 5:22:56 1350 External sites\r\n",
       "T00 ERR ...  Name      Coordinates[a0]     charge[e]         dipole[e*a0]    \r\n",
       "T00 ERR ...   C   +63.8902 +7.9543 +11.0171   -0.3282   +0.0090 +0.0011 -0.0060\r\n",
       "T00 ERR ...   H   +62.3892 +6.5470 +10.9796   +0.0824   +0.0094 +0.0029 -0.0001\r\n",
@@ -17081,78 +17081,78 @@
       "T00 ERR ...   H   +63.3627 +17.1020 +18.3492   +0.0819   -0.0014 -0.0005 +0.0014\r\n",
       "T00 ERR ...               ... (1300 sites not displayed)\r\n",
       "\r\n",
-      "T00 ERR ... 2023-8-25 5:25:8 Filled DFT external multipole potential matrix\r\n",
-      "T00 ERR ... 2023-8-25 5:25:8 Nuclei-external site interaction energy 0.0204347161\r\n",
-      "T00 ERR ... 2023-8-25 5:25:8 Using hybrid functional with alpha=0.25\r\n",
-      "T00 ERR ... 2023-8-25 5:25:8 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
-      "T00 ERR ... 2023-8-25 5:25:8 Setup Initial Guess using: atom\r\n",
-      "T00 ERR ... 2023-8-25 5:25:8 Calculating atom density for Cadding at \r\n",
+      "T00 ERR ... 2023-9-1 5:22:56 Filled DFT external multipole potential matrix\r\n",
+      "T00 ERR ... 2023-9-1 5:22:56 Nuclei-external site interaction energy 0.0204347161\r\n",
+      "T00 ERR ... 2023-9-1 5:22:56 Using hybrid functional with alpha=0.25\r\n",
+      "T00 ERR ... 2023-9-1 5:22:56 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
+      "T00 ERR ... 2023-9-1 5:22:56 Setup Initial Guess using: atom\r\n",
+      "T00 ERR ... 2023-9-1 5:22:56 Calculating atom density for Cadding at \r\n",
       " position\r\n",
       "\r\n",
-      "T00 ERR ... 2023-8-25 5:25:9 Calculating atom density for Hadding at \r\n",
+      "T00 ERR ... 2023-9-1 5:22:57 Calculating atom density for Hadding at \r\n",
       " position\r\n",
       "\r\n",
-      "T00 ERR ... 2023-8-25 5:25:9 STARTING SCF cycle\r\n",
+      "T00 ERR ... 2023-9-1 5:22:57 STARTING SCF cycle\r\n",
       "T00 ERR ...  --------------------------------------------------------------------------\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:25:9 Iteration 1 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:25:9 Total Energy -40.1456588366\r\n",
-      "T00 ERR ... 2023-8-25 5:25:9 DIIs error 0.219656567759\r\n",
-      "T00 ERR ... 2023-8-25 5:25:9 Delta Etot 0\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:25:9 Iteration 2 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:25:9 Total Energy -40.1815772378\r\n",
-      "T00 ERR ... 2023-8-25 5:25:9 DIIs error 0.1287641267\r\n",
-      "T00 ERR ... 2023-8-25 5:25:9 Delta Etot -0.0359184011559\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:25:9 Iteration 3 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:25:9 Total Energy -40.1980514636\r\n",
-      "T00 ERR ... 2023-8-25 5:25:9 DIIs error 0.0793380633235\r\n",
-      "T00 ERR ... 2023-8-25 5:25:9 Delta Etot -0.0164742258369\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:25:9 Iteration 4 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:25:9 Total Energy -40.2287121796\r\n",
-      "T00 ERR ... 2023-8-25 5:25:9 DIIs error 0.0296185737691\r\n",
-      "T00 ERR ... 2023-8-25 5:25:9 Delta Etot -0.0306607159857\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:25:9 Iteration 5 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:25:10 Total Energy -40.2286042978\r\n",
-      "T00 ERR ... 2023-8-25 5:25:10 DIIs error 0.0311986208618\r\n",
-      "T00 ERR ... 2023-8-25 5:25:10 Delta Etot 0.000107881798904\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:25:10 Iteration 6 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:25:10 Total Energy -40.2309556284\r\n",
-      "T00 ERR ... 2023-8-25 5:25:10 DIIs error 0.000318946182047\r\n",
-      "T00 ERR ... 2023-8-25 5:25:10 Delta Etot -0.00235133055186\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:25:10 Iteration 7 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:25:10 Total Energy -40.2309558832\r\n",
-      "T00 ERR ... 2023-8-25 5:25:10 DIIs error 2.04299058767e-05\r\n",
-      "T00 ERR ... 2023-8-25 5:25:10 Delta Etot -2.5489467248e-07\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:25:10 Iteration 8 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:25:10 Total Energy -40.2309558835\r\n",
-      "T00 ERR ... 2023-8-25 5:25:10 DIIs error 1.08204104969e-05\r\n",
-      "T00 ERR ... 2023-8-25 5:25:10 Delta Etot -2.42991404775e-10\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:25:10 Iteration 9 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:25:10 Total Energy -40.2309558839\r\n",
-      "T00 ERR ... 2023-8-25 5:25:10 DIIs error 3.49982306429e-06\r\n",
-      "T00 ERR ... 2023-8-25 5:25:10 Delta Etot -3.88851617572e-10\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:25:10 Iteration 10 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:25:10 Total Energy -40.2309558839\r\n",
-      "T00 ERR ... 2023-8-25 5:25:10 DIIs error 9.09442050562e-07\r\n",
-      "T00 ERR ... 2023-8-25 5:25:10 Delta Etot -4.53326265415e-11\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:25:10 Iteration 11 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:25:10 Total Energy -40.2309558839\r\n",
-      "T00 ERR ... 2023-8-25 5:25:10 DIIs error 1.36279025416e-09\r\n",
-      "T00 ERR ... 2023-8-25 5:25:10 Delta Etot -2.97006863548e-12\r\n",
-      "T00 ERR ... 2023-8-25 5:25:10 Total Energy has converged to -2.97006864e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36279025e-09\r\n",
-      "T00 ERR ... 2023-8-25 5:25:10 Final Single Point Energy -40.2309558839 Ha\r\n",
-      "T00 ERR ... 2023-8-25 5:25:10 Final Local Exc contribution -5.18429662278 Ha\r\n",
-      "T00 ERR ... 2023-8-25 5:25:10 Final Non Local Ex contribution -1.6392662868 Ha\r\n",
+      "T00 ERR ... 2023-9-1 5:22:57 Iteration 1 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:57 Total Energy -40.1456588366\r\n",
+      "T00 ERR ... 2023-9-1 5:22:57 DIIs error 0.219656567759\r\n",
+      "T00 ERR ... 2023-9-1 5:22:57 Delta Etot 0\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:57 Iteration 2 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:57 Total Energy -40.1815772378\r\n",
+      "T00 ERR ... 2023-9-1 5:22:57 DIIs error 0.1287641267\r\n",
+      "T00 ERR ... 2023-9-1 5:22:57 Delta Etot -0.0359184011559\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:57 Iteration 3 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:57 Total Energy -40.1980514636\r\n",
+      "T00 ERR ... 2023-9-1 5:22:57 DIIs error 0.0793380633235\r\n",
+      "T00 ERR ... 2023-9-1 5:22:57 Delta Etot -0.0164742258369\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:57 Iteration 4 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:58 Total Energy -40.2287121796\r\n",
+      "T00 ERR ... 2023-9-1 5:22:58 DIIs error 0.0296185737691\r\n",
+      "T00 ERR ... 2023-9-1 5:22:58 Delta Etot -0.0306607159857\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:58 Iteration 5 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:58 Total Energy -40.2286042978\r\n",
+      "T00 ERR ... 2023-9-1 5:22:58 DIIs error 0.0311986208618\r\n",
+      "T00 ERR ... 2023-9-1 5:22:58 Delta Etot 0.000107881798975\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:58 Iteration 6 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:58 Total Energy -40.2309556284\r\n",
+      "T00 ERR ... 2023-9-1 5:22:58 DIIs error 0.000318946182138\r\n",
+      "T00 ERR ... 2023-9-1 5:22:58 Delta Etot -0.00235133055183\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:58 Iteration 7 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:58 Total Energy -40.2309558832\r\n",
+      "T00 ERR ... 2023-9-1 5:22:58 DIIs error 2.04299058579e-05\r\n",
+      "T00 ERR ... 2023-9-1 5:22:58 Delta Etot -2.54894729323e-07\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:58 Iteration 8 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:58 Total Energy -40.2309558835\r\n",
+      "T00 ERR ... 2023-9-1 5:22:58 DIIs error 1.08204104683e-05\r\n",
+      "T00 ERR ... 2023-9-1 5:22:58 Delta Etot -2.43012721057e-10\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:58 Iteration 9 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:58 Total Energy -40.2309558839\r\n",
+      "T00 ERR ... 2023-9-1 5:22:58 DIIs error 3.49982303386e-06\r\n",
+      "T00 ERR ... 2023-9-1 5:22:58 Delta Etot -3.88794774153e-10\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:58 Iteration 10 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:58 Total Energy -40.2309558839\r\n",
+      "T00 ERR ... 2023-9-1 5:22:58 DIIs error 9.09442067082e-07\r\n",
+      "T00 ERR ... 2023-9-1 5:22:58 Delta Etot -4.5382364533e-11\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:58 Iteration 11 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:58 Total Energy -40.2309558839\r\n",
+      "T00 ERR ... 2023-9-1 5:22:58 DIIs error 1.36283382131e-09\r\n",
+      "T00 ERR ... 2023-9-1 5:22:58 Delta Etot -2.95585778076e-12\r\n",
+      "T00 ERR ... 2023-9-1 5:22:58 Total Energy has converged to -2.95585778e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36283382e-09\r\n",
+      "T00 ERR ... 2023-9-1 5:22:58 Final Single Point Energy -40.2309558839 Ha\r\n",
+      "T00 ERR ... 2023-9-1 5:22:58 Final Local Exc contribution -5.18429662278 Ha\r\n",
+      "T00 ERR ... 2023-9-1 5:22:58 Final Non Local Ex contribution -1.6392662868 Ha\r\n",
       "T00 ERR ...   Orbital energies: \r\n",
       "T00 ERR ...   index occupation energy(Hartree) \r\n",
       "T00 ERR ...      0      2   -10.1479483211\r\n",
@@ -17172,17 +17172,17 @@
       "T00 ERR ...     14      0   +1.0904263813\r\n",
       "T00 ERR ...     15      0   +1.0921194728\r\n",
       "T00 ERR ...     16      0   +1.7121081955\r\n",
-      "T00 ERR ... 2023-8-25 5:25:10 Electric Dipole is[e*bohr]:\r\n",
+      "T00 ERR ... 2023-9-1 5:22:58 Electric Dipole is[e*bohr]:\r\n",
       "\t\t dx=0.0194054623401\r\n",
       "\t\t dy=0.035359538859\r\n",
       "\t\t dz=-0.0143011207828\r\n",
       "T00 ERR ... Writing result to temp.orb\r\n",
-      "T00 ERR ... 2023-8-25 5:25:10 DFT calculation took 2.796792704 seconds.\r\n",
-      "T00 ERR ... 2023-8-25 5:25:10 RPA level range [0:16]\r\n",
-      "T00 ERR ... 2023-8-25 5:25:10 GW  level range [0:16]\r\n",
-      "T00 ERR ... 2023-8-25 5:25:10 BSE level range occ[0:4]  virt[5:16]\r\n",
+      "T00 ERR ... 2023-9-1 5:22:58 DFT calculation took 2.630077226 seconds.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:58 RPA level range [0:16]\r\n",
+      "T00 ERR ... 2023-9-1 5:22:58 GW  level range [0:16]\r\n",
+      "T00 ERR ... 2023-9-1 5:22:58 BSE level range occ[0:4]  virt[5:16]\r\n",
       "T00 ERR ...  BSE type: full\r\n",
-      "T00 ERR ... 2023-8-25 5:25:10 BSE Hamiltonian has size 120x120\r\n",
+      "T00 ERR ... 2023-9-1 5:22:58 BSE Hamiltonian has size 120x120\r\n",
       "T00 ERR ...  BSE without Hqp offdiagonal elements\r\n",
       "T00 ERR ...  Running GW as: G0W0\r\n",
       "T00 ERR ...  qp_sc_limit [Hartree]: 1e-05\r\n",
@@ -17197,26 +17197,26 @@
       "T00 ERR ...  QP solver: grid\r\n",
       "T00 ERR ...  QP grid steps: 1001\r\n",
       "T00 ERR ...  QP grid spacing: 0.001\r\n",
-      "T00 ERR ... 2023-8-25 5:25:10 Using 2 threads\r\n",
-      "T00 ERR ... 2023-8-25 5:25:10 Using native Eigen implementation, no BLAS overload \r\n",
-      "T00 ERR ... 2023-8-25 5:25:10 Molecule Coordinates [A] \r\n",
+      "T00 ERR ... 2023-9-1 5:22:58 Using 2 threads\r\n",
+      "T00 ERR ... 2023-9-1 5:22:58 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2023-9-1 5:22:58 Molecule Coordinates [A] \r\n",
       "T00 ERR ...     0    C   30.3000 1.2704 5.5205\r\n",
       "T00 ERR ...     1    H   31.2392 1.4802 6.0301\r\n",
       "T00 ERR ...     2    H   30.4910 0.6554 4.6433\r\n",
       "T00 ERR ...     3    H   29.8500 2.2100 5.2100\r\n",
       "T00 ERR ...     4    H   29.6200 0.7500 6.2000\r\n",
-      "T00 ERR ... 2023-8-25 5:25:10 DFT data was created by xtp\r\n",
-      "T00 ERR ... 2023-8-25 5:25:10 Loaded DFT Basis Set 3-21G\r\n",
-      "T00 ERR ... 2023-8-25 5:25:10 Filled DFT Basis of size 17\r\n",
-      "T00 ERR ... 2023-8-25 5:25:10 Loaded Auxbasis Set aux-def2-svp\r\n",
-      "T00 ERR ... 2023-8-25 5:25:10 Filled Auxbasis of size 104\r\n",
-      "T00 ERR ... 2023-8-25 5:25:10 Calculating Mmn_beta (3-center-repulsion x orbitals)  \r\n",
-      "T00 ERR ... 2023-8-25 5:25:10 Calculated Mmn_beta (3-center-repulsion x orbitals)  \r\n",
-      "T00 ERR ... 2023-8-25 5:25:10 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH\r\n",
-      "T00 ERR ... 2023-8-25 5:25:10 Set hybrid exchange factor: 0.25\r\n",
-      "T00 ERR ... 2023-8-25 5:25:10 Calculated exchange-correlation expectation values \r\n",
-      "T00 ERR ... 2023-8-25 5:25:10 Calculated Hartree exchange contribution\r\n",
-      "T00 ERR ... 2023-8-25 5:25:10 Scissor shifting DFT energies by: 0 Hrt\r\n",
+      "T00 ERR ... 2023-9-1 5:22:58 DFT data was created by xtp\r\n",
+      "T00 ERR ... 2023-9-1 5:22:58 Loaded DFT Basis Set 3-21G\r\n",
+      "T00 ERR ... 2023-9-1 5:22:58 Filled DFT Basis of size 17\r\n",
+      "T00 ERR ... 2023-9-1 5:22:58 Loaded Auxbasis Set aux-def2-svp\r\n",
+      "T00 ERR ... 2023-9-1 5:22:58 Filled Auxbasis of size 104\r\n",
+      "T00 ERR ... 2023-9-1 5:22:58 Calculating Mmn_beta (3-center-repulsion x orbitals)  \r\n",
+      "T00 ERR ... 2023-9-1 5:22:58 Calculated Mmn_beta (3-center-repulsion x orbitals)  \r\n",
+      "T00 ERR ... 2023-9-1 5:22:59 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH\r\n",
+      "T00 ERR ... 2023-9-1 5:22:59 Set hybrid exchange factor: 0.25\r\n",
+      "T00 ERR ... 2023-9-1 5:22:59 Calculated exchange-correlation expectation values \r\n",
+      "T00 ERR ... 2023-9-1 5:22:59 Calculated Hartree exchange contribution\r\n",
+      "T00 ERR ... 2023-9-1 5:22:59 Scissor shifting DFT energies by: 0 Hrt\r\n",
       "T00 ERR ...   ====== Perturbative quasiparticle energies (Hartree) ====== \r\n",
       "T00 ERR ...    DeltaHLGap = +0.215514 Hartree\r\n",
       "T00 ERR ...   Level =    0 DFT = -10.1479 VXC = -1.7031 S-X = -2.6689 S-C = +0.5631 GWA = -10.5506\r\n",
@@ -17236,8 +17236,8 @@
       "T00 ERR ...   Level =   14 DFT = +1.0904 VXC = -0.3953 S-X = -0.1271 S-C = -0.1730 GWA = +1.1857\r\n",
       "T00 ERR ...   Level =   15 DFT = +1.0921 VXC = -0.3946 S-X = -0.1268 S-C = -0.1726 GWA = +1.1873\r\n",
       "T00 ERR ...   Level =   16 DFT = +1.7121 VXC = -0.3559 S-X = -0.1045 S-C = -0.0297 GWA = +1.9338\r\n",
-      "T00 ERR ... 2023-8-25 5:25:11 Calculated offdiagonal part of Sigma  \r\n",
-      "T00 ERR ... 2023-8-25 5:25:11 Full quasiparticle Hamiltonian  \r\n",
+      "T00 ERR ... 2023-9-1 5:22:59 Calculated offdiagonal part of Sigma  \r\n",
+      "T00 ERR ... 2023-9-1 5:22:59 Full quasiparticle Hamiltonian  \r\n",
       "T00 ERR ...   ====== Diagonalized quasiparticle energies (Hartree) ====== \r\n",
       "T00 ERR ...   Level =    0 PQP = -10.550598 DQP = -10.550783 \r\n",
       "T00 ERR ...   Level =    1 PQP = -0.824112 DQP = -0.824556 \r\n",
@@ -17256,25 +17256,25 @@
       "T00 ERR ...   Level =   14 PQP = +1.185717 DQP = +1.191513 \r\n",
       "T00 ERR ...   Level =   15 PQP = +1.187297 DQP = +1.289810 \r\n",
       "T00 ERR ...   Level =   16 PQP = +1.933788 DQP = +1.947619 \r\n",
-      "T00 ERR ... 2023-8-25 5:25:11 Diagonalized QP Hamiltonian  \r\n",
-      "T00 ERR ... 2023-8-25 5:25:11 GW calculation took 0.198153811 seconds.\r\n",
-      "T00 ERR ... 2023-8-25 5:25:11 Setup Full triplet hamiltonian \r\n",
-      "T00 ERR ... 2023-8-25 5:25:11 Davidson Solver using 2 threads.\r\n",
-      "T00 ERR ... 2023-8-25 5:25:11 Tolerance : 0.0001\r\n",
-      "T00 ERR ... 2023-8-25 5:25:11 DPR Correction\r\n",
-      "T00 ERR ... 2023-8-25 5:25:11 Matrix size : 120x120\r\n",
-      "T00 ERR ... 2023-8-25 5:25:11 iter\tSearch Space\tNorm\r\n",
-      "T00 ERR ... 2023-8-25 5:25:11    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:25:11    1           35 \t 1.41e-02 \t  0.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:25:11    2           50 \t 8.59e-04 \t 10.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:25:11    3           62 \t 2.81e-05 \t 100.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:25:11 Davidson converged after 3 iterations.\r\n",
-      "T00 ERR ... 2023-8-25 5:25:11-----------------------------------\r\n",
-      "T00 ERR ... 2023-8-25 5:25:11- Davidson ran for 0.013396711secs.\r\n",
-      "T00 ERR ... 2023-8-25 5:25:11-----------------------------------\r\n",
-      "T00 ERR ... 2023-8-25 5:25:11 Solved BSE for triplets \r\n",
+      "T00 ERR ... 2023-9-1 5:22:59 Diagonalized QP Hamiltonian  \r\n",
+      "T00 ERR ... 2023-9-1 5:22:59 GW calculation took 0.189628768 seconds.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:59 Setup Full triplet hamiltonian \r\n",
+      "T00 ERR ... 2023-9-1 5:22:59 Davidson Solver using 2 threads.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:59 Tolerance : 0.0001\r\n",
+      "T00 ERR ... 2023-9-1 5:22:59 DPR Correction\r\n",
+      "T00 ERR ... 2023-9-1 5:22:59 Matrix size : 120x120\r\n",
+      "T00 ERR ... 2023-9-1 5:22:59 iter\tSearch Space\tNorm\r\n",
+      "T00 ERR ... 2023-9-1 5:22:59    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:22:59    1           35 \t 1.41e-02 \t  0.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:22:59    2           50 \t 8.59e-04 \t 10.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:22:59    3           62 \t 2.81e-05 \t 100.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:22:59 Davidson converged after 3 iterations.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:59-----------------------------------\r\n",
+      "T00 ERR ... 2023-9-1 5:22:59- Davidson ran for 0.011509317secs.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:59-----------------------------------\r\n",
+      "T00 ERR ... 2023-9-1 5:22:59 Solved BSE for triplets \r\n",
       "T00 ERR ...   ====== triplet energies (eV) ====== \r\n",
-      "T00 ERR ...   T =    1 Omega = +11.590344971899 eV  lamdba = +106.99 nm <FT> = +22.7897 <K_d> = -11.1994\r\n",
+      "T00 ERR ...   T =    1 Omega = +11.590344971898 eV  lamdba = +106.99 nm <FT> = +22.7897 <K_d> = -11.1994\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =    2 Omega = +11.768470634381 eV  lamdba = +105.37 nm <FT> = +22.9508 <K_d> = -11.1824\r\n",
       "T00 ERR ...    \r\n",
@@ -17296,24 +17296,24 @@
       "T00 ERR ...   T =   10 Omega = +14.374752757973 eV  lamdba = +86.26 nm <FT> = +22.8660 <K_d> = -8.4913\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+2    : 56.0%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ... 2023-8-25 5:25:11 Setup Full singlet hamiltonian \r\n",
-      "T00 ERR ... 2023-8-25 5:25:11 Davidson Solver using 2 threads.\r\n",
-      "T00 ERR ... 2023-8-25 5:25:11 Tolerance : 0.0001\r\n",
-      "T00 ERR ... 2023-8-25 5:25:11 DPR Correction\r\n",
-      "T00 ERR ... 2023-8-25 5:25:11 Matrix size : 120x120\r\n",
-      "T00 ERR ... 2023-8-25 5:25:11 iter\tSearch Space\tNorm\r\n",
-      "T00 ERR ... 2023-8-25 5:25:11    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:25:11    1           35 \t 1.29e-02 \t  0.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:25:11    2           50 \t 9.32e-04 \t 40.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:25:11    3           61 \t 3.38e-05 \t 100.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:25:11 Davidson converged after 3 iterations.\r\n",
-      "T00 ERR ... 2023-8-25 5:25:11-----------------------------------\r\n",
-      "T00 ERR ... 2023-8-25 5:25:11- Davidson ran for 0.012735401secs.\r\n",
-      "T00 ERR ... 2023-8-25 5:25:11-----------------------------------\r\n",
-      "T00 ERR ... 2023-8-25 5:25:11 Solved BSE for singlets \r\n",
+      "T00 ERR ... 2023-9-1 5:22:59 Setup Full singlet hamiltonian \r\n",
+      "T00 ERR ... 2023-9-1 5:22:59 Davidson Solver using 2 threads.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:59 Tolerance : 0.0001\r\n",
+      "T00 ERR ... 2023-9-1 5:22:59 DPR Correction\r\n",
+      "T00 ERR ... 2023-9-1 5:22:59 Matrix size : 120x120\r\n",
+      "T00 ERR ... 2023-9-1 5:22:59 iter\tSearch Space\tNorm\r\n",
+      "T00 ERR ... 2023-9-1 5:22:59    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:22:59    1           35 \t 1.29e-02 \t  0.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:22:59    2           50 \t 9.32e-04 \t 40.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:22:59    3           61 \t 3.38e-05 \t 100.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:22:59 Davidson converged after 3 iterations.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:59-----------------------------------\r\n",
+      "T00 ERR ... 2023-9-1 5:22:59- Davidson ran for 0.017420225secs.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:59-----------------------------------\r\n",
+      "T00 ERR ... 2023-9-1 5:22:59 Solved BSE for singlets \r\n",
       "T00 ERR ...   ====== singlet energies (eV) ====== \r\n",
       "T00 ERR ...   S =    1 Omega = +13.838506640191 eV  lamdba = +89.61 nm <FT> = +21.2209 <K_x> = +0.9775 <K_d> = -8.3599\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.5303 dy = +0.4087 dz = -0.3397 |d|^2 = +0.5637 f = +0.1911\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.5303 dy = -0.4087 dz = +0.3397 |d|^2 = +0.5637 f = +0.1911\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+0    : 98.7%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    2 Omega = +13.899873480357 eV  lamdba = +89.21 nm <FT> = +21.2939 <K_x> = +1.0286 <K_d> = -8.4226\r\n",
@@ -17325,7 +17325,7 @@
       "T00 ERR ...            HOMO-2   -> LUMO+0    : 97.5%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    4 Omega = +14.551119373005 eV  lamdba = +85.22 nm <FT> = +22.7161 <K_x> = +0.3388 <K_d> = -8.5038\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1704 dy = -0.0703 dz = +0.0444 |d|^2 = +0.0360 f = +0.0128\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1704 dy = +0.0703 dz = -0.0444 |d|^2 = +0.0360 f = +0.0128\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+1    : 77.0%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    5 Omega = +14.601149540692 eV  lamdba = +84.92 nm <FT> = +22.7821 <K_x> = +0.3233 <K_d> = -8.5043\r\n",
@@ -17348,44 +17348,44 @@
       "T00 ERR ...            HOMO-2   -> LUMO+1    : 60.5%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   10 Omega = +16.031817507850 eV  lamdba = +77.35 nm <FT> = +23.2251 <K_x> = +2.2797 <K_d> = -9.4731\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.4415 dy = +1.0821 dz = +0.8252 |d|^2 = +2.0467 f = +0.8039\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.4415 dy = -1.0821 dz = -0.8252 |d|^2 = +2.0467 f = +0.8039\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:25:11 BSE calculation took 0.029662368 seconds.\r\n",
-      "T00 ERR ... 2023-8-25 5:25:11 GWBSE calculation finished \r\n",
+      "T00 ERR ... 2023-9-1 5:22:59 BSE calculation took 0.032451046 seconds.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:59 GWBSE calculation finished \r\n",
       "T00 ERR ... Next State is: s1\r\n",
-      "T00 ERR ... 2023-8-25 5:25:11 Evaluating polarregion 1\r\n",
-      "T00 ERR ... 2023-8-25 5:25:11 Evaluating interaction between polarregion 1 and qmregion 0\r\n",
+      "T00 ERR ... 2023-9-1 5:22:59 Evaluating polarregion 1\r\n",
+      "T00 ERR ... 2023-9-1 5:22:59 Evaluating interaction between polarregion 1 and qmregion 0\r\n",
       "T00 ERR ... Next State is: s1\r\n",
-      "T00 ERR ... 2023-8-25 5:25:11 Evaluating interaction between polarregion 1 and staticregion 2\r\n",
-      "T00 ERR ... 2023-8-25 5:25:11 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n",
-      "T00 ERR ... 2023-8-25 5:25:11 CG: #iterations: 1, estimated error: 1.15274917857e-05\r\n",
+      "T00 ERR ... 2023-9-1 5:22:59 Evaluating interaction between polarregion 1 and staticregion 2\r\n",
+      "T00 ERR ... 2023-9-1 5:22:59 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:59 CG: #iterations: 1, estimated error: 1.1527491747e-05\r\n",
       "T00 ERR ...   Total static energy [hrt]= 0.0009102654542\r\n",
       "T00 ERR ...   Total polar energy [hrt]= 0.0008149399292\r\n",
       "T00 ERR ...  Total energy [hrt]= 0.001725205383\r\n",
-      "T00 ERR ... 2023-8-25 5:25:11 Evaluating staticregion 2\r\n",
-      "T00 ERR ... 2023-8-25 5:25:11 Writing checkpoint to checkpoint_iter_11.hdf5\r\n",
-      "T00 ERR ...  Region:qmregion 0 is not converged deltaE=1.075990596e-06 RMS Dmat=3.268857254e-05 MaxDmat=0.0001881162365\r\n",
-      "T00 ERR ... 2023-8-25 5:25:11 Region:polarregion 1 is converged deltaE=3.385795565e-07\r\n",
-      "T00 ERR ... 2023-8-25 5:25:11 --Total Energy all regions -39.72067494\r\n",
-      "T00 ERR ... 2023-8-25 5:25:11 --Inter Region SCF Iteration 12 of 50\r\n",
-      "T00 ERR ... 2023-8-25 5:25:11 Evaluating qmregion 0\r\n",
-      "T00 ERR ... 2023-8-25 5:25:11 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
-      "T00 ERR ... 2023-8-25 5:25:11 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
+      "T00 ERR ... 2023-9-1 5:22:59 Evaluating staticregion 2\r\n",
+      "T00 ERR ... 2023-9-1 5:22:59 Writing checkpoint to checkpoint_iter_11.hdf5\r\n",
+      "T00 ERR ...  Region:qmregion 0 is not converged deltaE=1.075990568e-06 RMS Dmat=3.268857241e-05 MaxDmat=0.0001881162358\r\n",
+      "T00 ERR ... 2023-9-1 5:22:59 Region:polarregion 1 is converged deltaE=3.385795556e-07\r\n",
+      "T00 ERR ... 2023-9-1 5:22:59 --Total Energy all regions -39.72067494\r\n",
+      "T00 ERR ... 2023-9-1 5:22:59 --Inter Region SCF Iteration 12 of 50\r\n",
+      "T00 ERR ... 2023-9-1 5:22:59 Evaluating qmregion 0\r\n",
+      "T00 ERR ... 2023-9-1 5:22:59 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
+      "T00 ERR ... 2023-9-1 5:22:59 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
       "T00 ERR ... Running DFT calculation\r\n",
-      "T00 ERR ... 2023-8-25 5:25:11 Using 2 threads\r\n",
-      "T00 ERR ... 2023-8-25 5:25:11 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2023-9-1 5:22:59 Using 2 threads\r\n",
+      "T00 ERR ... 2023-9-1 5:22:59 Using native Eigen implementation, no BLAS overload \r\n",
       "T00 ERR ...  Molecule Coordinates [A] \r\n",
       "T00 ERR ...   C   +30.3000 +1.2704 +5.5205\r\n",
       "T00 ERR ...   H   +31.2392 +1.4802 +6.0301\r\n",
       "T00 ERR ...   H   +30.4910 +0.6554 +4.6433\r\n",
       "T00 ERR ...   H   +29.8500 +2.2100 +5.2100\r\n",
       "T00 ERR ...   H   +29.6200 +0.7500 +6.2000\r\n",
-      "T00 ERR ... 2023-8-25 5:25:11 Loaded DFT Basis Set 3-21G with 17 functions\r\n",
-      "T00 ERR ... 2023-8-25 5:25:11 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
-      "T00 ERR ... 2023-8-25 5:25:11 Total number of electrons: 10\r\n",
-      "T00 ERR ... 2023-8-25 5:25:11 Smallest value of AOOverlap matrix is 0.03364074275\r\n",
-      "T00 ERR ... 2023-8-25 5:25:11 Removed 0 basisfunction from inverse overlap matrix\r\n",
-      "T00 ERR ... 2023-8-25 5:25:11 Convergence Options:\r\n",
+      "T00 ERR ... 2023-9-1 5:22:59 Loaded DFT Basis Set 3-21G with 17 functions\r\n",
+      "T00 ERR ... 2023-9-1 5:22:59 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
+      "T00 ERR ... 2023-9-1 5:22:59 Total number of electrons: 10\r\n",
+      "T00 ERR ... 2023-9-1 5:22:59 Smallest value of AOOverlap matrix is 0.03364074275\r\n",
+      "T00 ERR ... 2023-9-1 5:22:59 Removed 0 basisfunction from inverse overlap matrix\r\n",
+      "T00 ERR ... 2023-9-1 5:22:59 Convergence Options:\r\n",
       "T00 ERR ... \t\t Delta E [Ha]: 1e-07\r\n",
       "T00 ERR ... \t\t DIIS max error: 1e-07\r\n",
       "T00 ERR ... \t\t DIIS histlength: 20\r\n",
@@ -17395,10 +17395,10 @@
       "T00 ERR ... \t\t Levelshift[Ha]: 0\r\n",
       "T00 ERR ... \t\t Levelshift end: 0.2\r\n",
       "T00 ERR ... \t\t Mixing Parameter alpha: 0.7\r\n",
-      "T00 ERR ... 2023-8-25 5:25:11 Setup invariant parts of Electron Repulsion integrals \r\n",
-      "T00 ERR ... 2023-8-25 5:25:11 Constructed independent particle hamiltonian \r\n",
-      "T00 ERR ... 2023-8-25 5:25:11 Nuclear Repulsion Energy is 13.4434088\r\n",
-      "T00 ERR ... 2023-8-25 5:25:11 1350 External sites\r\n",
+      "T00 ERR ... 2023-9-1 5:22:59 Setup invariant parts of Electron Repulsion integrals \r\n",
+      "T00 ERR ... 2023-9-1 5:22:59 Constructed independent particle hamiltonian \r\n",
+      "T00 ERR ... 2023-9-1 5:22:59 Nuclear Repulsion Energy is 13.4434088\r\n",
+      "T00 ERR ... 2023-9-1 5:22:59 1350 External sites\r\n",
       "T00 ERR ...  Name      Coordinates[a0]     charge[e]         dipole[e*a0]    \r\n",
       "T00 ERR ...   C   +63.8902 +7.9543 +11.0171   -0.3282   +0.0090 +0.0011 -0.0060\r\n",
       "T00 ERR ...   H   +62.3892 +6.5470 +10.9796   +0.0824   +0.0094 +0.0029 -0.0001\r\n",
@@ -17452,78 +17452,78 @@
       "T00 ERR ...   H   +63.3627 +17.1020 +18.3492   +0.0819   -0.0014 -0.0005 +0.0014\r\n",
       "T00 ERR ...               ... (1300 sites not displayed)\r\n",
       "\r\n",
-      "T00 ERR ... 2023-8-25 5:25:11 Filled DFT external multipole potential matrix\r\n",
-      "T00 ERR ... 2023-8-25 5:25:11 Nuclei-external site interaction energy 0.0204347161\r\n",
-      "T00 ERR ... 2023-8-25 5:25:11 Using hybrid functional with alpha=0.25\r\n",
-      "T00 ERR ... 2023-8-25 5:25:11 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
-      "T00 ERR ... 2023-8-25 5:25:11 Setup Initial Guess using: atom\r\n",
-      "T00 ERR ... 2023-8-25 5:25:11 Calculating atom density for Cadding at \r\n",
+      "T00 ERR ... 2023-9-1 5:22:59 Filled DFT external multipole potential matrix\r\n",
+      "T00 ERR ... 2023-9-1 5:22:59 Nuclei-external site interaction energy 0.0204347161\r\n",
+      "T00 ERR ... 2023-9-1 5:22:59 Using hybrid functional with alpha=0.25\r\n",
+      "T00 ERR ... 2023-9-1 5:23:0 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
+      "T00 ERR ... 2023-9-1 5:23:0 Setup Initial Guess using: atom\r\n",
+      "T00 ERR ... 2023-9-1 5:23:0 Calculating atom density for Cadding at \r\n",
       " position\r\n",
       "\r\n",
-      "T00 ERR ... 2023-8-25 5:25:12 Calculating atom density for Hadding at \r\n",
+      "T00 ERR ... 2023-9-1 5:23:1 Calculating atom density for Hadding at \r\n",
       " position\r\n",
       "\r\n",
-      "T00 ERR ... 2023-8-25 5:25:13 STARTING SCF cycle\r\n",
+      "T00 ERR ... 2023-9-1 5:23:1 STARTING SCF cycle\r\n",
       "T00 ERR ...  --------------------------------------------------------------------------\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:25:13 Iteration 1 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:25:13 Total Energy -40.1456579855\r\n",
-      "T00 ERR ... 2023-8-25 5:25:13 DIIs error 0.219656567285\r\n",
-      "T00 ERR ... 2023-8-25 5:25:13 Delta Etot 0\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:25:13 Iteration 2 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:25:13 Total Energy -40.1815763865\r\n",
-      "T00 ERR ... 2023-8-25 5:25:13 DIIs error 0.128764126699\r\n",
-      "T00 ERR ... 2023-8-25 5:25:13 Delta Etot -0.0359184009341\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:25:13 Iteration 3 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:25:13 Total Energy -40.1980506123\r\n",
-      "T00 ERR ... 2023-8-25 5:25:13 DIIs error 0.0793380633948\r\n",
-      "T00 ERR ... 2023-8-25 5:25:13 Delta Etot -0.0164742257933\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:25:13 Iteration 4 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:25:13 Total Energy -40.2287113281\r\n",
-      "T00 ERR ... 2023-8-25 5:25:13 DIIs error 0.02961856188\r\n",
-      "T00 ERR ... 2023-8-25 5:25:13 Delta Etot -0.030660715859\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:25:13 Iteration 5 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:25:13 Total Energy -40.2286034464\r\n",
-      "T00 ERR ... 2023-8-25 5:25:13 DIIs error 0.0311986091432\r\n",
-      "T00 ERR ... 2023-8-25 5:25:13 Delta Etot 0.000107881764421\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:25:13 Iteration 6 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:25:13 Total Energy -40.2309547769\r\n",
-      "T00 ERR ... 2023-8-25 5:25:13 DIIs error 0.000318946011515\r\n",
-      "T00 ERR ... 2023-8-25 5:25:13 Delta Etot -0.0023513305211\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:25:13 Iteration 7 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:25:14 Total Energy -40.2309550318\r\n",
-      "T00 ERR ... 2023-8-25 5:25:14 DIIs error 2.04296438089e-05\r\n",
-      "T00 ERR ... 2023-8-25 5:25:14 Delta Etot -2.54894558793e-07\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:25:14 Iteration 8 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:25:14 Total Energy -40.230955032\r\n",
-      "T00 ERR ... 2023-8-25 5:25:14 DIIs error 1.08203845896e-05\r\n",
-      "T00 ERR ... 2023-8-25 5:25:14 Delta Etot -2.43048248194e-10\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:25:14 Iteration 9 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:25:14 Total Energy -40.2309550324\r\n",
-      "T00 ERR ... 2023-8-25 5:25:14 DIIs error 3.50016889938e-06\r\n",
-      "T00 ERR ... 2023-8-25 5:25:14 Delta Etot -3.88808985008e-10\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:25:14 Iteration 10 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:25:14 Total Energy -40.2309550325\r\n",
-      "T00 ERR ... 2023-8-25 5:25:14 DIIs error 9.09461741532e-07\r\n",
-      "T00 ERR ... 2023-8-25 5:25:14 Delta Etot -4.53539428236e-11\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:25:14 Iteration 11 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:25:14 Total Energy -40.2309550325\r\n",
-      "T00 ERR ... 2023-8-25 5:25:14 DIIs error 1.36286001509e-09\r\n",
-      "T00 ERR ... 2023-8-25 5:25:14 Delta Etot -2.97717406283e-12\r\n",
-      "T00 ERR ... 2023-8-25 5:25:14 Total Energy has converged to -2.97717406e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36286002e-09\r\n",
-      "T00 ERR ... 2023-8-25 5:25:14 Final Single Point Energy -40.2309550325 Ha\r\n",
-      "T00 ERR ... 2023-8-25 5:25:14 Final Local Exc contribution -5.18429662116 Ha\r\n",
-      "T00 ERR ... 2023-8-25 5:25:14 Final Non Local Ex contribution -1.63926628625 Ha\r\n",
+      "T00 ERR ... 2023-9-1 5:23:1 Iteration 1 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:23:1 Total Energy -40.1456579855\r\n",
+      "T00 ERR ... 2023-9-1 5:23:1 DIIs error 0.219656567285\r\n",
+      "T00 ERR ... 2023-9-1 5:23:1 Delta Etot 0\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:23:1 Iteration 2 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:23:1 Total Energy -40.1815763865\r\n",
+      "T00 ERR ... 2023-9-1 5:23:1 DIIs error 0.128764126699\r\n",
+      "T00 ERR ... 2023-9-1 5:23:1 Delta Etot -0.0359184009342\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:23:1 Iteration 3 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:23:1 Total Energy -40.1980506123\r\n",
+      "T00 ERR ... 2023-9-1 5:23:1 DIIs error 0.0793380633948\r\n",
+      "T00 ERR ... 2023-9-1 5:23:1 Delta Etot -0.0164742257932\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:23:1 Iteration 4 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:23:1 Total Energy -40.2287113281\r\n",
+      "T00 ERR ... 2023-9-1 5:23:1 DIIs error 0.02961856188\r\n",
+      "T00 ERR ... 2023-9-1 5:23:1 Delta Etot -0.0306607158591\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:23:1 Iteration 5 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:23:1 Total Energy -40.2286034464\r\n",
+      "T00 ERR ... 2023-9-1 5:23:1 DIIs error 0.0311986091432\r\n",
+      "T00 ERR ... 2023-9-1 5:23:1 Delta Etot 0.000107881764443\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:23:1 Iteration 6 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:23:1 Total Energy -40.2309547769\r\n",
+      "T00 ERR ... 2023-9-1 5:23:1 DIIs error 0.000318946011565\r\n",
+      "T00 ERR ... 2023-9-1 5:23:1 Delta Etot -0.0023513305211\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:23:1 Iteration 7 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:23:2 Total Energy -40.2309550318\r\n",
+      "T00 ERR ... 2023-9-1 5:23:2 DIIs error 2.04296437951e-05\r\n",
+      "T00 ERR ... 2023-9-1 5:23:2 Delta Etot -2.5489458011e-07\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:23:2 Iteration 8 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:23:2 Total Energy -40.230955032\r\n",
+      "T00 ERR ... 2023-9-1 5:23:2 DIIs error 1.08203845954e-05\r\n",
+      "T00 ERR ... 2023-9-1 5:23:2 Delta Etot -2.43083775331e-10\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:23:2 Iteration 9 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:23:2 Total Energy -40.2309550324\r\n",
+      "T00 ERR ... 2023-9-1 5:23:2 DIIs error 3.50016890535e-06\r\n",
+      "T00 ERR ... 2023-9-1 5:23:2 Delta Etot -3.88773457871e-10\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:23:2 Iteration 10 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:23:2 Total Energy -40.2309550325\r\n",
+      "T00 ERR ... 2023-9-1 5:23:2 DIIs error 9.09461758712e-07\r\n",
+      "T00 ERR ... 2023-9-1 5:23:2 Delta Etot -4.53610482509e-11\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:23:2 Iteration 11 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:23:2 Total Energy -40.2309550325\r\n",
+      "T00 ERR ... 2023-9-1 5:23:2 DIIs error 1.36284452128e-09\r\n",
+      "T00 ERR ... 2023-9-1 5:23:2 Delta Etot -2.97006863548e-12\r\n",
+      "T00 ERR ... 2023-9-1 5:23:2 Total Energy has converged to -2.97006864e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36284452e-09\r\n",
+      "T00 ERR ... 2023-9-1 5:23:2 Final Single Point Energy -40.2309550325 Ha\r\n",
+      "T00 ERR ... 2023-9-1 5:23:2 Final Local Exc contribution -5.18429662116 Ha\r\n",
+      "T00 ERR ... 2023-9-1 5:23:2 Final Non Local Ex contribution -1.63926628625 Ha\r\n",
       "T00 ERR ...   Orbital energies: \r\n",
       "T00 ERR ...   index occupation energy(Hartree) \r\n",
       "T00 ERR ...      0      2   -10.1479482359\r\n",
@@ -17543,17 +17543,17 @@
       "T00 ERR ...     14      0   +1.0904269123\r\n",
       "T00 ERR ...     15      0   +1.0921195005\r\n",
       "T00 ERR ...     16      0   +1.7121082860\r\n",
-      "T00 ERR ... 2023-8-25 5:25:14 Electric Dipole is[e*bohr]:\r\n",
+      "T00 ERR ... 2023-9-1 5:23:2 Electric Dipole is[e*bohr]:\r\n",
       "\t\t dx=0.0194123783367\r\n",
       "\t\t dy=0.0353603058229\r\n",
-      "\t\t dz=-0.0143020631975\r\n",
+      "\t\t dz=-0.0143020631976\r\n",
       "T00 ERR ... Writing result to temp.orb\r\n",
-      "T00 ERR ... 2023-8-25 5:25:14 DFT calculation took 2.781688918 seconds.\r\n",
-      "T00 ERR ... 2023-8-25 5:25:14 RPA level range [0:16]\r\n",
-      "T00 ERR ... 2023-8-25 5:25:14 GW  level range [0:16]\r\n",
-      "T00 ERR ... 2023-8-25 5:25:14 BSE level range occ[0:4]  virt[5:16]\r\n",
+      "T00 ERR ... 2023-9-1 5:23:2 DFT calculation took 2.652635267 seconds.\r\n",
+      "T00 ERR ... 2023-9-1 5:23:2 RPA level range [0:16]\r\n",
+      "T00 ERR ... 2023-9-1 5:23:2 GW  level range [0:16]\r\n",
+      "T00 ERR ... 2023-9-1 5:23:2 BSE level range occ[0:4]  virt[5:16]\r\n",
       "T00 ERR ...  BSE type: full\r\n",
-      "T00 ERR ... 2023-8-25 5:25:14 BSE Hamiltonian has size 120x120\r\n",
+      "T00 ERR ... 2023-9-1 5:23:2 BSE Hamiltonian has size 120x120\r\n",
       "T00 ERR ...  BSE without Hqp offdiagonal elements\r\n",
       "T00 ERR ...  Running GW as: G0W0\r\n",
       "T00 ERR ...  qp_sc_limit [Hartree]: 1e-05\r\n",
@@ -17568,26 +17568,26 @@
       "T00 ERR ...  QP solver: grid\r\n",
       "T00 ERR ...  QP grid steps: 1001\r\n",
       "T00 ERR ...  QP grid spacing: 0.001\r\n",
-      "T00 ERR ... 2023-8-25 5:25:14 Using 2 threads\r\n",
-      "T00 ERR ... 2023-8-25 5:25:14 Using native Eigen implementation, no BLAS overload \r\n",
-      "T00 ERR ... 2023-8-25 5:25:14 Molecule Coordinates [A] \r\n",
+      "T00 ERR ... 2023-9-1 5:23:2 Using 2 threads\r\n",
+      "T00 ERR ... 2023-9-1 5:23:2 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2023-9-1 5:23:2 Molecule Coordinates [A] \r\n",
       "T00 ERR ...     0    C   30.3000 1.2704 5.5205\r\n",
       "T00 ERR ...     1    H   31.2392 1.4802 6.0301\r\n",
       "T00 ERR ...     2    H   30.4910 0.6554 4.6433\r\n",
       "T00 ERR ...     3    H   29.8500 2.2100 5.2100\r\n",
       "T00 ERR ...     4    H   29.6200 0.7500 6.2000\r\n",
-      "T00 ERR ... 2023-8-25 5:25:14 DFT data was created by xtp\r\n",
-      "T00 ERR ... 2023-8-25 5:25:14 Loaded DFT Basis Set 3-21G\r\n",
-      "T00 ERR ... 2023-8-25 5:25:14 Filled DFT Basis of size 17\r\n",
-      "T00 ERR ... 2023-8-25 5:25:14 Loaded Auxbasis Set aux-def2-svp\r\n",
-      "T00 ERR ... 2023-8-25 5:25:14 Filled Auxbasis of size 104\r\n",
-      "T00 ERR ... 2023-8-25 5:25:14 Calculating Mmn_beta (3-center-repulsion x orbitals)  \r\n",
-      "T00 ERR ... 2023-8-25 5:25:14 Calculated Mmn_beta (3-center-repulsion x orbitals)  \r\n",
-      "T00 ERR ... 2023-8-25 5:25:14 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH\r\n",
-      "T00 ERR ... 2023-8-25 5:25:14 Set hybrid exchange factor: 0.25\r\n",
-      "T00 ERR ... 2023-8-25 5:25:14 Calculated exchange-correlation expectation values \r\n",
-      "T00 ERR ... 2023-8-25 5:25:14 Calculated Hartree exchange contribution\r\n",
-      "T00 ERR ... 2023-8-25 5:25:14 Scissor shifting DFT energies by: 0 Hrt\r\n",
+      "T00 ERR ... 2023-9-1 5:23:2 DFT data was created by xtp\r\n",
+      "T00 ERR ... 2023-9-1 5:23:2 Loaded DFT Basis Set 3-21G\r\n",
+      "T00 ERR ... 2023-9-1 5:23:2 Filled DFT Basis of size 17\r\n",
+      "T00 ERR ... 2023-9-1 5:23:2 Loaded Auxbasis Set aux-def2-svp\r\n",
+      "T00 ERR ... 2023-9-1 5:23:2 Filled Auxbasis of size 104\r\n",
+      "T00 ERR ... 2023-9-1 5:23:2 Calculating Mmn_beta (3-center-repulsion x orbitals)  \r\n",
+      "T00 ERR ... 2023-9-1 5:23:2 Calculated Mmn_beta (3-center-repulsion x orbitals)  \r\n",
+      "T00 ERR ... 2023-9-1 5:23:2 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH\r\n",
+      "T00 ERR ... 2023-9-1 5:23:2 Set hybrid exchange factor: 0.25\r\n",
+      "T00 ERR ... 2023-9-1 5:23:2 Calculated exchange-correlation expectation values \r\n",
+      "T00 ERR ... 2023-9-1 5:23:2 Calculated Hartree exchange contribution\r\n",
+      "T00 ERR ... 2023-9-1 5:23:2 Scissor shifting DFT energies by: 0 Hrt\r\n",
       "T00 ERR ...   ====== Perturbative quasiparticle energies (Hartree) ====== \r\n",
       "T00 ERR ...    DeltaHLGap = +0.215514 Hartree\r\n",
       "T00 ERR ...   Level =    0 DFT = -10.1479 VXC = -1.7031 S-X = -2.6689 S-C = +0.5631 GWA = -10.5506\r\n",
@@ -17607,8 +17607,8 @@
       "T00 ERR ...   Level =   14 DFT = +1.0904 VXC = -0.3953 S-X = -0.1271 S-C = -0.1730 GWA = +1.1857\r\n",
       "T00 ERR ...   Level =   15 DFT = +1.0921 VXC = -0.3946 S-X = -0.1268 S-C = -0.1726 GWA = +1.1873\r\n",
       "T00 ERR ...   Level =   16 DFT = +1.7121 VXC = -0.3559 S-X = -0.1045 S-C = -0.0297 GWA = +1.9338\r\n",
-      "T00 ERR ... 2023-8-25 5:25:14 Calculated offdiagonal part of Sigma  \r\n",
-      "T00 ERR ... 2023-8-25 5:25:14 Full quasiparticle Hamiltonian  \r\n",
+      "T00 ERR ... 2023-9-1 5:23:2 Calculated offdiagonal part of Sigma  \r\n",
+      "T00 ERR ... 2023-9-1 5:23:2 Full quasiparticle Hamiltonian  \r\n",
       "T00 ERR ...   ====== Diagonalized quasiparticle energies (Hartree) ====== \r\n",
       "T00 ERR ...   Level =    0 PQP = -10.550598 DQP = -10.550783 \r\n",
       "T00 ERR ...   Level =    1 PQP = -0.824112 DQP = -0.824556 \r\n",
@@ -17627,23 +17627,23 @@
       "T00 ERR ...   Level =   14 PQP = +1.185718 DQP = +1.191513 \r\n",
       "T00 ERR ...   Level =   15 PQP = +1.187298 DQP = +1.289817 \r\n",
       "T00 ERR ...   Level =   16 PQP = +1.933788 DQP = +1.947619 \r\n",
-      "T00 ERR ... 2023-8-25 5:25:14 Diagonalized QP Hamiltonian  \r\n",
-      "T00 ERR ... 2023-8-25 5:25:14 GW calculation took 0.203251801 seconds.\r\n",
-      "T00 ERR ... 2023-8-25 5:25:14 Setup Full triplet hamiltonian \r\n",
-      "T00 ERR ... 2023-8-25 5:25:14 Davidson Solver using 2 threads.\r\n",
-      "T00 ERR ... 2023-8-25 5:25:14 Tolerance : 0.0001\r\n",
-      "T00 ERR ... 2023-8-25 5:25:14 DPR Correction\r\n",
-      "T00 ERR ... 2023-8-25 5:25:14 Matrix size : 120x120\r\n",
-      "T00 ERR ... 2023-8-25 5:25:14 iter\tSearch Space\tNorm\r\n",
-      "T00 ERR ... 2023-8-25 5:25:14    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:25:14    1           35 \t 1.41e-02 \t  0.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:25:14    2           50 \t 8.59e-04 \t 10.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:25:14    3           62 \t 2.81e-05 \t 100.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:25:14 Davidson converged after 3 iterations.\r\n",
-      "T00 ERR ... 2023-8-25 5:25:14-----------------------------------\r\n",
-      "T00 ERR ... 2023-8-25 5:25:14- Davidson ran for 0.011636184secs.\r\n",
-      "T00 ERR ... 2023-8-25 5:25:14-----------------------------------\r\n",
-      "T00 ERR ... 2023-8-25 5:25:14 Solved BSE for triplets \r\n",
+      "T00 ERR ... 2023-9-1 5:23:2 Diagonalized QP Hamiltonian  \r\n",
+      "T00 ERR ... 2023-9-1 5:23:2 GW calculation took 0.186851667 seconds.\r\n",
+      "T00 ERR ... 2023-9-1 5:23:2 Setup Full triplet hamiltonian \r\n",
+      "T00 ERR ... 2023-9-1 5:23:2 Davidson Solver using 2 threads.\r\n",
+      "T00 ERR ... 2023-9-1 5:23:2 Tolerance : 0.0001\r\n",
+      "T00 ERR ... 2023-9-1 5:23:2 DPR Correction\r\n",
+      "T00 ERR ... 2023-9-1 5:23:2 Matrix size : 120x120\r\n",
+      "T00 ERR ... 2023-9-1 5:23:2 iter\tSearch Space\tNorm\r\n",
+      "T00 ERR ... 2023-9-1 5:23:2    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:23:2    1           35 \t 1.41e-02 \t  0.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:23:2    2           50 \t 8.59e-04 \t 10.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:23:2    3           62 \t 2.81e-05 \t 100.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:23:2 Davidson converged after 3 iterations.\r\n",
+      "T00 ERR ... 2023-9-1 5:23:2-----------------------------------\r\n",
+      "T00 ERR ... 2023-9-1 5:23:2- Davidson ran for 0.011580616secs.\r\n",
+      "T00 ERR ... 2023-9-1 5:23:2-----------------------------------\r\n",
+      "T00 ERR ... 2023-9-1 5:23:2 Solved BSE for triplets \r\n",
       "T00 ERR ...   ====== triplet energies (eV) ====== \r\n",
       "T00 ERR ...   T =    1 Omega = +11.590329093675 eV  lamdba = +106.99 nm <FT> = +22.7897 <K_d> = -11.1994\r\n",
       "T00 ERR ...    \r\n",
@@ -17659,7 +17659,7 @@
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =    7 Omega = +13.943372794006 eV  lamdba = +88.93 nm <FT> = +22.3953 <K_d> = -8.4519\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =    8 Omega = +14.129601334527 eV  lamdba = +87.76 nm <FT> = +22.7313 <K_d> = -8.6017\r\n",
+      "T00 ERR ...   T =    8 Omega = +14.129601334528 eV  lamdba = +87.76 nm <FT> = +22.7313 <K_d> = -8.6017\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+1    : 72.0%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =    9 Omega = +14.226411027887 eV  lamdba = +87.16 nm <FT> = +22.8418 <K_d> = -8.6154\r\n",
@@ -17667,24 +17667,24 @@
       "T00 ERR ...   T =   10 Omega = +14.374764553030 eV  lamdba = +86.26 nm <FT> = +22.8661 <K_d> = -8.4913\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+2    : 56.0%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ... 2023-8-25 5:25:14 Setup Full singlet hamiltonian \r\n",
-      "T00 ERR ... 2023-8-25 5:25:14 Davidson Solver using 2 threads.\r\n",
-      "T00 ERR ... 2023-8-25 5:25:14 Tolerance : 0.0001\r\n",
-      "T00 ERR ... 2023-8-25 5:25:14 DPR Correction\r\n",
-      "T00 ERR ... 2023-8-25 5:25:14 Matrix size : 120x120\r\n",
-      "T00 ERR ... 2023-8-25 5:25:14 iter\tSearch Space\tNorm\r\n",
-      "T00 ERR ... 2023-8-25 5:25:14    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:25:14    1           35 \t 1.29e-02 \t  0.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:25:14    2           50 \t 9.32e-04 \t 40.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:25:14    3           61 \t 3.38e-05 \t 100.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:25:14 Davidson converged after 3 iterations.\r\n",
-      "T00 ERR ... 2023-8-25 5:25:14-----------------------------------\r\n",
-      "T00 ERR ... 2023-8-25 5:25:14- Davidson ran for 0.012994605secs.\r\n",
-      "T00 ERR ... 2023-8-25 5:25:14-----------------------------------\r\n",
-      "T00 ERR ... 2023-8-25 5:25:14 Solved BSE for singlets \r\n",
+      "T00 ERR ... 2023-9-1 5:23:2 Setup Full singlet hamiltonian \r\n",
+      "T00 ERR ... 2023-9-1 5:23:2 Davidson Solver using 2 threads.\r\n",
+      "T00 ERR ... 2023-9-1 5:23:2 Tolerance : 0.0001\r\n",
+      "T00 ERR ... 2023-9-1 5:23:2 DPR Correction\r\n",
+      "T00 ERR ... 2023-9-1 5:23:2 Matrix size : 120x120\r\n",
+      "T00 ERR ... 2023-9-1 5:23:2 iter\tSearch Space\tNorm\r\n",
+      "T00 ERR ... 2023-9-1 5:23:2    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:23:2    1           35 \t 1.29e-02 \t  0.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:23:2    2           50 \t 9.32e-04 \t 40.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:23:2    3           61 \t 3.38e-05 \t 100.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:23:2 Davidson converged after 3 iterations.\r\n",
+      "T00 ERR ... 2023-9-1 5:23:2-----------------------------------\r\n",
+      "T00 ERR ... 2023-9-1 5:23:2- Davidson ran for 0.012687118secs.\r\n",
+      "T00 ERR ... 2023-9-1 5:23:2-----------------------------------\r\n",
+      "T00 ERR ... 2023-9-1 5:23:2 Solved BSE for singlets \r\n",
       "T00 ERR ...   ====== singlet energies (eV) ====== \r\n",
       "T00 ERR ...   S =    1 Omega = +13.838499953471 eV  lamdba = +89.61 nm <FT> = +21.2209 <K_x> = +0.9775 <K_d> = -8.3599\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.5303 dy = +0.4087 dz = -0.3397 |d|^2 = +0.5637 f = +0.1911\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.5303 dy = -0.4087 dz = +0.3397 |d|^2 = +0.5637 f = +0.1911\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+0    : 98.7%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    2 Omega = +13.899865540830 eV  lamdba = +89.21 nm <FT> = +21.2939 <K_x> = +1.0286 <K_d> = -8.4226\r\n",
@@ -17696,7 +17696,7 @@
       "T00 ERR ...            HOMO-2   -> LUMO+0    : 97.5%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    4 Omega = +14.551114195996 eV  lamdba = +85.22 nm <FT> = +22.7161 <K_x> = +0.3388 <K_d> = -8.5038\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1704 dy = -0.0703 dz = +0.0444 |d|^2 = +0.0360 f = +0.0128\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1704 dy = +0.0703 dz = -0.0444 |d|^2 = +0.0360 f = +0.0128\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+1    : 77.0%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    5 Omega = +14.601148896628 eV  lamdba = +84.92 nm <FT> = +22.7821 <K_x> = +0.3234 <K_d> = -8.5043\r\n",
@@ -17721,42 +17721,42 @@
       "T00 ERR ...   S =   10 Omega = +16.031818467738 eV  lamdba = +77.35 nm <FT> = +23.2251 <K_x> = +2.2798 <K_d> = -9.4731\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.4416 dy = +1.0821 dz = +0.8251 |d|^2 = +2.0467 f = +0.8039\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:25:14 BSE calculation took 0.028229544 seconds.\r\n",
-      "T00 ERR ... 2023-8-25 5:25:14 GWBSE calculation finished \r\n",
+      "T00 ERR ... 2023-9-1 5:23:2 BSE calculation took 0.036934453 seconds.\r\n",
+      "T00 ERR ... 2023-9-1 5:23:2 GWBSE calculation finished \r\n",
       "T00 ERR ... Next State is: s1\r\n",
-      "T00 ERR ... 2023-8-25 5:25:14 Evaluating polarregion 1\r\n",
-      "T00 ERR ... 2023-8-25 5:25:14 Evaluating interaction between polarregion 1 and qmregion 0\r\n",
+      "T00 ERR ... 2023-9-1 5:23:2 Evaluating polarregion 1\r\n",
+      "T00 ERR ... 2023-9-1 5:23:2 Evaluating interaction between polarregion 1 and qmregion 0\r\n",
       "T00 ERR ... Next State is: s1\r\n",
-      "T00 ERR ... 2023-8-25 5:25:15 Evaluating interaction between polarregion 1 and staticregion 2\r\n",
-      "T00 ERR ... 2023-8-25 5:25:15 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n",
-      "T00 ERR ... 2023-8-25 5:25:15 CG: #iterations: 0, estimated error: 2.596392201e-05\r\n",
+      "T00 ERR ... 2023-9-1 5:23:3 Evaluating interaction between polarregion 1 and staticregion 2\r\n",
+      "T00 ERR ... 2023-9-1 5:23:3 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n",
+      "T00 ERR ... 2023-9-1 5:23:3 CG: #iterations: 0, estimated error: 2.5963922139e-05\r\n",
       "T00 ERR ...   Total static energy [hrt]= 0.0009102654542\r\n",
       "T00 ERR ...   Total polar energy [hrt]= 0.0008150807097\r\n",
       "T00 ERR ...  Total energy [hrt]= 0.001725346164\r\n",
-      "T00 ERR ... 2023-8-25 5:25:15 Evaluating staticregion 2\r\n",
-      "T00 ERR ... 2023-8-25 5:25:15 Writing checkpoint to checkpoint_iter_12.hdf5\r\n",
-      "T00 ERR ...  Region:qmregion 0 is not converged deltaE=6.057401336e-07 RMS Dmat=1.562126847e-05 MaxDmat=8.998903983e-05\r\n",
-      "T00 ERR ... 2023-8-25 5:25:15 Region:polarregion 1 is converged deltaE=1.407804555e-07\r\n",
-      "T00 ERR ... 2023-8-25 5:25:15 --Total Energy all regions -39.72067419\r\n",
-      "T00 ERR ... 2023-8-25 5:25:15 --Inter Region SCF Iteration 13 of 50\r\n",
-      "T00 ERR ... 2023-8-25 5:25:15 Evaluating qmregion 0\r\n",
-      "T00 ERR ... 2023-8-25 5:25:15 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
-      "T00 ERR ... 2023-8-25 5:25:15 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
+      "T00 ERR ... 2023-9-1 5:23:3 Evaluating staticregion 2\r\n",
+      "T00 ERR ... 2023-9-1 5:23:3 Writing checkpoint to checkpoint_iter_12.hdf5\r\n",
+      "T00 ERR ...  Region:qmregion 0 is not converged deltaE=6.057401123e-07 RMS Dmat=1.562126857e-05 MaxDmat=8.998904038e-05\r\n",
+      "T00 ERR ... 2023-9-1 5:23:3 Region:polarregion 1 is converged deltaE=1.407804567e-07\r\n",
+      "T00 ERR ... 2023-9-1 5:23:3 --Total Energy all regions -39.72067419\r\n",
+      "T00 ERR ... 2023-9-1 5:23:3 --Inter Region SCF Iteration 13 of 50\r\n",
+      "T00 ERR ... 2023-9-1 5:23:3 Evaluating qmregion 0\r\n",
+      "T00 ERR ... 2023-9-1 5:23:3 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
+      "T00 ERR ... 2023-9-1 5:23:3 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
       "T00 ERR ... Running DFT calculation\r\n",
-      "T00 ERR ... 2023-8-25 5:25:15 Using 2 threads\r\n",
-      "T00 ERR ... 2023-8-25 5:25:15 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2023-9-1 5:23:3 Using 2 threads\r\n",
+      "T00 ERR ... 2023-9-1 5:23:3 Using native Eigen implementation, no BLAS overload \r\n",
       "T00 ERR ...  Molecule Coordinates [A] \r\n",
       "T00 ERR ...   C   +30.3000 +1.2704 +5.5205\r\n",
       "T00 ERR ...   H   +31.2392 +1.4802 +6.0301\r\n",
       "T00 ERR ...   H   +30.4910 +0.6554 +4.6433\r\n",
       "T00 ERR ...   H   +29.8500 +2.2100 +5.2100\r\n",
       "T00 ERR ...   H   +29.6200 +0.7500 +6.2000\r\n",
-      "T00 ERR ... 2023-8-25 5:25:15 Loaded DFT Basis Set 3-21G with 17 functions\r\n",
-      "T00 ERR ... 2023-8-25 5:25:15 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
-      "T00 ERR ... 2023-8-25 5:25:15 Total number of electrons: 10\r\n",
-      "T00 ERR ... 2023-8-25 5:25:15 Smallest value of AOOverlap matrix is 0.03364074275\r\n",
-      "T00 ERR ... 2023-8-25 5:25:15 Removed 0 basisfunction from inverse overlap matrix\r\n",
-      "T00 ERR ... 2023-8-25 5:25:15 Convergence Options:\r\n",
+      "T00 ERR ... 2023-9-1 5:23:3 Loaded DFT Basis Set 3-21G with 17 functions\r\n",
+      "T00 ERR ... 2023-9-1 5:23:3 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
+      "T00 ERR ... 2023-9-1 5:23:3 Total number of electrons: 10\r\n",
+      "T00 ERR ... 2023-9-1 5:23:3 Smallest value of AOOverlap matrix is 0.03364074275\r\n",
+      "T00 ERR ... 2023-9-1 5:23:3 Removed 0 basisfunction from inverse overlap matrix\r\n",
+      "T00 ERR ... 2023-9-1 5:23:3 Convergence Options:\r\n",
       "T00 ERR ... \t\t Delta E [Ha]: 1e-07\r\n",
       "T00 ERR ... \t\t DIIS max error: 1e-07\r\n",
       "T00 ERR ... \t\t DIIS histlength: 20\r\n",
@@ -17766,10 +17766,10 @@
       "T00 ERR ... \t\t Levelshift[Ha]: 0\r\n",
       "T00 ERR ... \t\t Levelshift end: 0.2\r\n",
       "T00 ERR ... \t\t Mixing Parameter alpha: 0.7\r\n",
-      "T00 ERR ... 2023-8-25 5:25:15 Setup invariant parts of Electron Repulsion integrals \r\n",
-      "T00 ERR ... 2023-8-25 5:25:15 Constructed independent particle hamiltonian \r\n",
-      "T00 ERR ... 2023-8-25 5:25:15 Nuclear Repulsion Energy is 13.4434088\r\n",
-      "T00 ERR ... 2023-8-25 5:25:15 1350 External sites\r\n",
+      "T00 ERR ... 2023-9-1 5:23:3 Setup invariant parts of Electron Repulsion integrals \r\n",
+      "T00 ERR ... 2023-9-1 5:23:3 Constructed independent particle hamiltonian \r\n",
+      "T00 ERR ... 2023-9-1 5:23:3 Nuclear Repulsion Energy is 13.4434088\r\n",
+      "T00 ERR ... 2023-9-1 5:23:3 1350 External sites\r\n",
       "T00 ERR ...  Name      Coordinates[a0]     charge[e]         dipole[e*a0]    \r\n",
       "T00 ERR ...   C   +63.8902 +7.9543 +11.0171   -0.3282   +0.0090 +0.0011 -0.0060\r\n",
       "T00 ERR ...   H   +62.3892 +6.5470 +10.9796   +0.0824   +0.0094 +0.0029 -0.0001\r\n",
@@ -17823,78 +17823,78 @@
       "T00 ERR ...   H   +63.3627 +17.1020 +18.3492   +0.0819   -0.0014 -0.0005 +0.0014\r\n",
       "T00 ERR ...               ... (1300 sites not displayed)\r\n",
       "\r\n",
-      "T00 ERR ... 2023-8-25 5:25:15 Filled DFT external multipole potential matrix\r\n",
-      "T00 ERR ... 2023-8-25 5:25:15 Nuclei-external site interaction energy 0.0204347161\r\n",
-      "T00 ERR ... 2023-8-25 5:25:15 Using hybrid functional with alpha=0.25\r\n",
-      "T00 ERR ... 2023-8-25 5:25:15 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
-      "T00 ERR ... 2023-8-25 5:25:15 Setup Initial Guess using: atom\r\n",
-      "T00 ERR ... 2023-8-25 5:25:15 Calculating atom density for Cadding at \r\n",
+      "T00 ERR ... 2023-9-1 5:23:3 Filled DFT external multipole potential matrix\r\n",
+      "T00 ERR ... 2023-9-1 5:23:3 Nuclei-external site interaction energy 0.0204347161\r\n",
+      "T00 ERR ... 2023-9-1 5:23:3 Using hybrid functional with alpha=0.25\r\n",
+      "T00 ERR ... 2023-9-1 5:23:3 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
+      "T00 ERR ... 2023-9-1 5:23:3 Setup Initial Guess using: atom\r\n",
+      "T00 ERR ... 2023-9-1 5:23:3 Calculating atom density for Cadding at \r\n",
       " position\r\n",
       "\r\n",
-      "T00 ERR ... 2023-8-25 5:25:16 Calculating atom density for Hadding at \r\n",
+      "T00 ERR ... 2023-9-1 5:23:4 Calculating atom density for Hadding at \r\n",
       " position\r\n",
       "\r\n",
-      "T00 ERR ... 2023-8-25 5:25:16 STARTING SCF cycle\r\n",
+      "T00 ERR ... 2023-9-1 5:23:4 STARTING SCF cycle\r\n",
       "T00 ERR ...  --------------------------------------------------------------------------\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:25:16 Iteration 1 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:25:16 Total Energy -40.1456570578\r\n",
-      "T00 ERR ... 2023-8-25 5:25:16 DIIs error 0.219656567344\r\n",
-      "T00 ERR ... 2023-8-25 5:25:16 Delta Etot 0\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:25:16 Iteration 2 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:25:17 Total Energy -40.1815754588\r\n",
-      "T00 ERR ... 2023-8-25 5:25:17 DIIs error 0.128764126813\r\n",
-      "T00 ERR ... 2023-8-25 5:25:17 Delta Etot -0.0359184010677\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:25:17 Iteration 3 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:25:17 Total Energy -40.1980496847\r\n",
-      "T00 ERR ... 2023-8-25 5:25:17 DIIs error 0.0793380634538\r\n",
-      "T00 ERR ... 2023-8-25 5:25:17 Delta Etot -0.016474225885\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:25:17 Iteration 4 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:25:17 Total Energy -40.2287104007\r\n",
-      "T00 ERR ... 2023-8-25 5:25:17 DIIs error 0.0296185567801\r\n",
-      "T00 ERR ... 2023-8-25 5:25:17 Delta Etot -0.0306607159878\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:25:17 Iteration 5 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:25:17 Total Energy -40.228602519\r\n",
-      "T00 ERR ... 2023-8-25 5:25:17 DIIs error 0.0311986040824\r\n",
-      "T00 ERR ... 2023-8-25 5:25:17 Delta Etot 0.000107881740597\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:25:17 Iteration 6 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:25:17 Total Energy -40.2309538495\r\n",
-      "T00 ERR ... 2023-8-25 5:25:17 DIIs error 0.000318945907436\r\n",
-      "T00 ERR ... 2023-8-25 5:25:17 Delta Etot -0.00235133051964\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:25:17 Iteration 7 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:25:17 Total Energy -40.2309541044\r\n",
-      "T00 ERR ... 2023-8-25 5:25:17 DIIs error 2.04295312834e-05\r\n",
-      "T00 ERR ... 2023-8-25 5:25:17 Delta Etot -2.54894473528e-07\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:25:17 Iteration 8 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:25:17 Total Energy -40.2309541046\r\n",
-      "T00 ERR ... 2023-8-25 5:25:17 DIIs error 1.08203733478e-05\r\n",
-      "T00 ERR ... 2023-8-25 5:25:17 Delta Etot -2.43019826485e-10\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:25:17 Iteration 9 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:25:17 Total Energy -40.230954105\r\n",
-      "T00 ERR ... 2023-8-25 5:25:17 DIIs error 3.50031735822e-06\r\n",
-      "T00 ERR ... 2023-8-25 5:25:17 Delta Etot -3.88808985008e-10\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:25:17 Iteration 10 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:25:18 Total Energy -40.2309541051\r\n",
-      "T00 ERR ... 2023-8-25 5:25:18 DIIs error 9.09470051076e-07\r\n",
-      "T00 ERR ... 2023-8-25 5:25:18 Delta Etot -4.54036808151e-11\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:25:18 Iteration 11 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:25:18 Total Energy -40.2309541051\r\n",
-      "T00 ERR ... 2023-8-25 5:25:18 DIIs error 1.36280703566e-09\r\n",
-      "T00 ERR ... 2023-8-25 5:25:18 Delta Etot -2.95585778076e-12\r\n",
-      "T00 ERR ... 2023-8-25 5:25:18 Total Energy has converged to -2.95585778e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36280704e-09\r\n",
-      "T00 ERR ... 2023-8-25 5:25:18 Final Single Point Energy -40.2309541051 Ha\r\n",
-      "T00 ERR ... 2023-8-25 5:25:18 Final Local Exc contribution -5.18429662085 Ha\r\n",
-      "T00 ERR ... 2023-8-25 5:25:18 Final Non Local Ex contribution -1.63926628612 Ha\r\n",
+      "T00 ERR ... 2023-9-1 5:23:4 Iteration 1 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:23:4 Total Energy -40.1456570578\r\n",
+      "T00 ERR ... 2023-9-1 5:23:4 DIIs error 0.219656567344\r\n",
+      "T00 ERR ... 2023-9-1 5:23:4 Delta Etot 0\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:23:4 Iteration 2 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:23:5 Total Energy -40.1815754588\r\n",
+      "T00 ERR ... 2023-9-1 5:23:5 DIIs error 0.128764126813\r\n",
+      "T00 ERR ... 2023-9-1 5:23:5 Delta Etot -0.0359184010677\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:23:5 Iteration 3 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:23:5 Total Energy -40.1980496847\r\n",
+      "T00 ERR ... 2023-9-1 5:23:5 DIIs error 0.0793380634538\r\n",
+      "T00 ERR ... 2023-9-1 5:23:5 Delta Etot -0.016474225885\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:23:5 Iteration 4 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:23:5 Total Energy -40.2287104007\r\n",
+      "T00 ERR ... 2023-9-1 5:23:5 DIIs error 0.0296185567801\r\n",
+      "T00 ERR ... 2023-9-1 5:23:5 Delta Etot -0.0306607159878\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:23:5 Iteration 5 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:23:5 Total Energy -40.228602519\r\n",
+      "T00 ERR ... 2023-9-1 5:23:5 DIIs error 0.0311986040824\r\n",
+      "T00 ERR ... 2023-9-1 5:23:5 Delta Etot 0.000107881740583\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:23:5 Iteration 6 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:23:5 Total Energy -40.2309538495\r\n",
+      "T00 ERR ... 2023-9-1 5:23:5 DIIs error 0.00031894590741\r\n",
+      "T00 ERR ... 2023-9-1 5:23:5 Delta Etot -0.00235133051964\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:23:5 Iteration 7 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:23:5 Total Energy -40.2309541044\r\n",
+      "T00 ERR ... 2023-9-1 5:23:5 DIIs error 2.04295313074e-05\r\n",
+      "T00 ERR ... 2023-9-1 5:23:5 Delta Etot -2.54894438001e-07\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:23:5 Iteration 8 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:23:5 Total Energy -40.2309541046\r\n",
+      "T00 ERR ... 2023-9-1 5:23:5 DIIs error 1.08203733717e-05\r\n",
+      "T00 ERR ... 2023-9-1 5:23:5 Delta Etot -2.43012721057e-10\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:23:5 Iteration 9 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:23:5 Total Energy -40.230954105\r\n",
+      "T00 ERR ... 2023-9-1 5:23:5 DIIs error 3.50031738161e-06\r\n",
+      "T00 ERR ... 2023-9-1 5:23:5 Delta Etot -3.88922671846e-10\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:23:5 Iteration 10 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:23:5 Total Energy -40.2309541051\r\n",
+      "T00 ERR ... 2023-9-1 5:23:5 DIIs error 9.09470099235e-07\r\n",
+      "T00 ERR ... 2023-9-1 5:23:5 Delta Etot -4.53184156868e-11\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:23:5 Iteration 11 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:23:6 Total Energy -40.2309541051\r\n",
+      "T00 ERR ... 2023-9-1 5:23:6 DIIs error 1.36283014218e-09\r\n",
+      "T00 ERR ... 2023-9-1 5:23:6 Delta Etot -2.9487523534e-12\r\n",
+      "T00 ERR ... 2023-9-1 5:23:6 Total Energy has converged to -2.94875235e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36283014e-09\r\n",
+      "T00 ERR ... 2023-9-1 5:23:6 Final Single Point Energy -40.2309541051 Ha\r\n",
+      "T00 ERR ... 2023-9-1 5:23:6 Final Local Exc contribution -5.18429662085 Ha\r\n",
+      "T00 ERR ... 2023-9-1 5:23:6 Final Non Local Ex contribution -1.63926628612 Ha\r\n",
       "T00 ERR ...   Orbital energies: \r\n",
       "T00 ERR ...   index occupation energy(Hartree) \r\n",
       "T00 ERR ...      0      2   -10.1479481419\r\n",
@@ -17914,17 +17914,17 @@
       "T00 ERR ...     14      0   +1.0904272018\r\n",
       "T00 ERR ...     15      0   +1.0921195649\r\n",
       "T00 ERR ...     16      0   +1.7121083820\r\n",
-      "T00 ERR ... 2023-8-25 5:25:18 Electric Dipole is[e*bohr]:\r\n",
+      "T00 ERR ... 2023-9-1 5:23:6 Electric Dipole is[e*bohr]:\r\n",
       "\t\t dx=0.0194153826546\r\n",
       "\t\t dy=0.0353605995109\r\n",
       "\t\t dz=-0.0143024467086\r\n",
       "T00 ERR ... Writing result to temp.orb\r\n",
-      "T00 ERR ... 2023-8-25 5:25:18 DFT calculation took 2.771622959 seconds.\r\n",
-      "T00 ERR ... 2023-8-25 5:25:18 RPA level range [0:16]\r\n",
-      "T00 ERR ... 2023-8-25 5:25:18 GW  level range [0:16]\r\n",
-      "T00 ERR ... 2023-8-25 5:25:18 BSE level range occ[0:4]  virt[5:16]\r\n",
+      "T00 ERR ... 2023-9-1 5:23:6 DFT calculation took 2.628152462 seconds.\r\n",
+      "T00 ERR ... 2023-9-1 5:23:6 RPA level range [0:16]\r\n",
+      "T00 ERR ... 2023-9-1 5:23:6 GW  level range [0:16]\r\n",
+      "T00 ERR ... 2023-9-1 5:23:6 BSE level range occ[0:4]  virt[5:16]\r\n",
       "T00 ERR ...  BSE type: full\r\n",
-      "T00 ERR ... 2023-8-25 5:25:18 BSE Hamiltonian has size 120x120\r\n",
+      "T00 ERR ... 2023-9-1 5:23:6 BSE Hamiltonian has size 120x120\r\n",
       "T00 ERR ...  BSE without Hqp offdiagonal elements\r\n",
       "T00 ERR ...  Running GW as: G0W0\r\n",
       "T00 ERR ...  qp_sc_limit [Hartree]: 1e-05\r\n",
@@ -17939,26 +17939,26 @@
       "T00 ERR ...  QP solver: grid\r\n",
       "T00 ERR ...  QP grid steps: 1001\r\n",
       "T00 ERR ...  QP grid spacing: 0.001\r\n",
-      "T00 ERR ... 2023-8-25 5:25:18 Using 2 threads\r\n",
-      "T00 ERR ... 2023-8-25 5:25:18 Using native Eigen implementation, no BLAS overload \r\n",
-      "T00 ERR ... 2023-8-25 5:25:18 Molecule Coordinates [A] \r\n",
+      "T00 ERR ... 2023-9-1 5:23:6 Using 2 threads\r\n",
+      "T00 ERR ... 2023-9-1 5:23:6 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2023-9-1 5:23:6 Molecule Coordinates [A] \r\n",
       "T00 ERR ...     0    C   30.3000 1.2704 5.5205\r\n",
       "T00 ERR ...     1    H   31.2392 1.4802 6.0301\r\n",
       "T00 ERR ...     2    H   30.4910 0.6554 4.6433\r\n",
       "T00 ERR ...     3    H   29.8500 2.2100 5.2100\r\n",
       "T00 ERR ...     4    H   29.6200 0.7500 6.2000\r\n",
-      "T00 ERR ... 2023-8-25 5:25:18 DFT data was created by xtp\r\n",
-      "T00 ERR ... 2023-8-25 5:25:18 Loaded DFT Basis Set 3-21G\r\n",
-      "T00 ERR ... 2023-8-25 5:25:18 Filled DFT Basis of size 17\r\n",
-      "T00 ERR ... 2023-8-25 5:25:18 Loaded Auxbasis Set aux-def2-svp\r\n",
-      "T00 ERR ... 2023-8-25 5:25:18 Filled Auxbasis of size 104\r\n",
-      "T00 ERR ... 2023-8-25 5:25:18 Calculating Mmn_beta (3-center-repulsion x orbitals)  \r\n",
-      "T00 ERR ... 2023-8-25 5:25:18 Calculated Mmn_beta (3-center-repulsion x orbitals)  \r\n",
-      "T00 ERR ... 2023-8-25 5:25:18 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH\r\n",
-      "T00 ERR ... 2023-8-25 5:25:18 Set hybrid exchange factor: 0.25\r\n",
-      "T00 ERR ... 2023-8-25 5:25:18 Calculated exchange-correlation expectation values \r\n",
-      "T00 ERR ... 2023-8-25 5:25:18 Calculated Hartree exchange contribution\r\n",
-      "T00 ERR ... 2023-8-25 5:25:18 Scissor shifting DFT energies by: 0 Hrt\r\n",
+      "T00 ERR ... 2023-9-1 5:23:6 DFT data was created by xtp\r\n",
+      "T00 ERR ... 2023-9-1 5:23:6 Loaded DFT Basis Set 3-21G\r\n",
+      "T00 ERR ... 2023-9-1 5:23:6 Filled DFT Basis of size 17\r\n",
+      "T00 ERR ... 2023-9-1 5:23:6 Loaded Auxbasis Set aux-def2-svp\r\n",
+      "T00 ERR ... 2023-9-1 5:23:6 Filled Auxbasis of size 104\r\n",
+      "T00 ERR ... 2023-9-1 5:23:6 Calculating Mmn_beta (3-center-repulsion x orbitals)  \r\n",
+      "T00 ERR ... 2023-9-1 5:23:6 Calculated Mmn_beta (3-center-repulsion x orbitals)  \r\n",
+      "T00 ERR ... 2023-9-1 5:23:6 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH\r\n",
+      "T00 ERR ... 2023-9-1 5:23:6 Set hybrid exchange factor: 0.25\r\n",
+      "T00 ERR ... 2023-9-1 5:23:6 Calculated exchange-correlation expectation values \r\n",
+      "T00 ERR ... 2023-9-1 5:23:6 Calculated Hartree exchange contribution\r\n",
+      "T00 ERR ... 2023-9-1 5:23:6 Scissor shifting DFT energies by: 0 Hrt\r\n",
       "T00 ERR ...   ====== Perturbative quasiparticle energies (Hartree) ====== \r\n",
       "T00 ERR ...    DeltaHLGap = +0.215514 Hartree\r\n",
       "T00 ERR ...   Level =    0 DFT = -10.1479 VXC = -1.7031 S-X = -2.6689 S-C = +0.5631 GWA = -10.5506\r\n",
@@ -17978,8 +17978,8 @@
       "T00 ERR ...   Level =   14 DFT = +1.0904 VXC = -0.3953 S-X = -0.1271 S-C = -0.1730 GWA = +1.1857\r\n",
       "T00 ERR ...   Level =   15 DFT = +1.0921 VXC = -0.3946 S-X = -0.1268 S-C = -0.1726 GWA = +1.1873\r\n",
       "T00 ERR ...   Level =   16 DFT = +1.7121 VXC = -0.3559 S-X = -0.1045 S-C = -0.0297 GWA = +1.9338\r\n",
-      "T00 ERR ... 2023-8-25 5:25:18 Calculated offdiagonal part of Sigma  \r\n",
-      "T00 ERR ... 2023-8-25 5:25:18 Full quasiparticle Hamiltonian  \r\n",
+      "T00 ERR ... 2023-9-1 5:23:6 Calculated offdiagonal part of Sigma  \r\n",
+      "T00 ERR ... 2023-9-1 5:23:6 Full quasiparticle Hamiltonian  \r\n",
       "T00 ERR ...   ====== Diagonalized quasiparticle energies (Hartree) ====== \r\n",
       "T00 ERR ...   Level =    0 PQP = -10.550598 DQP = -10.550783 \r\n",
       "T00 ERR ...   Level =    1 PQP = -0.824112 DQP = -0.824556 \r\n",
@@ -17998,23 +17998,23 @@
       "T00 ERR ...   Level =   14 PQP = +1.185718 DQP = +1.191513 \r\n",
       "T00 ERR ...   Level =   15 PQP = +1.187298 DQP = +1.289817 \r\n",
       "T00 ERR ...   Level =   16 PQP = +1.933789 DQP = +1.947619 \r\n",
-      "T00 ERR ... 2023-8-25 5:25:18 Diagonalized QP Hamiltonian  \r\n",
-      "T00 ERR ... 2023-8-25 5:25:18 GW calculation took 0.203650808 seconds.\r\n",
-      "T00 ERR ... 2023-8-25 5:25:18 Setup Full triplet hamiltonian \r\n",
-      "T00 ERR ... 2023-8-25 5:25:18 Davidson Solver using 2 threads.\r\n",
-      "T00 ERR ... 2023-8-25 5:25:18 Tolerance : 0.0001\r\n",
-      "T00 ERR ... 2023-8-25 5:25:18 DPR Correction\r\n",
-      "T00 ERR ... 2023-8-25 5:25:18 Matrix size : 120x120\r\n",
-      "T00 ERR ... 2023-8-25 5:25:18 iter\tSearch Space\tNorm\r\n",
-      "T00 ERR ... 2023-8-25 5:25:18    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:25:18    1           35 \t 1.41e-02 \t  0.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:25:18    2           50 \t 8.59e-04 \t 10.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:25:18    3           62 \t 2.81e-05 \t 100.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:25:18 Davidson converged after 3 iterations.\r\n",
-      "T00 ERR ... 2023-8-25 5:25:18-----------------------------------\r\n",
-      "T00 ERR ... 2023-8-25 5:25:18- Davidson ran for 0.011678184secs.\r\n",
-      "T00 ERR ... 2023-8-25 5:25:18-----------------------------------\r\n",
-      "T00 ERR ... 2023-8-25 5:25:18 Solved BSE for triplets \r\n",
+      "T00 ERR ... 2023-9-1 5:23:6 Diagonalized QP Hamiltonian  \r\n",
+      "T00 ERR ... 2023-9-1 5:23:6 GW calculation took 0.18869177 seconds.\r\n",
+      "T00 ERR ... 2023-9-1 5:23:6 Setup Full triplet hamiltonian \r\n",
+      "T00 ERR ... 2023-9-1 5:23:6 Davidson Solver using 2 threads.\r\n",
+      "T00 ERR ... 2023-9-1 5:23:6 Tolerance : 0.0001\r\n",
+      "T00 ERR ... 2023-9-1 5:23:6 DPR Correction\r\n",
+      "T00 ERR ... 2023-9-1 5:23:6 Matrix size : 120x120\r\n",
+      "T00 ERR ... 2023-9-1 5:23:6 iter\tSearch Space\tNorm\r\n",
+      "T00 ERR ... 2023-9-1 5:23:6    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:23:6    1           35 \t 1.41e-02 \t  0.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:23:6    2           50 \t 8.59e-04 \t 10.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:23:6    3           62 \t 2.81e-05 \t 100.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:23:6 Davidson converged after 3 iterations.\r\n",
+      "T00 ERR ... 2023-9-1 5:23:6-----------------------------------\r\n",
+      "T00 ERR ... 2023-9-1 5:23:6- Davidson ran for 0.011565017secs.\r\n",
+      "T00 ERR ... 2023-9-1 5:23:6-----------------------------------\r\n",
+      "T00 ERR ... 2023-9-1 5:23:6 Solved BSE for triplets \r\n",
       "T00 ERR ...   ====== triplet energies (eV) ====== \r\n",
       "T00 ERR ...   T =    1 Omega = +11.590322009246 eV  lamdba = +106.99 nm <FT> = +22.7896 <K_d> = -11.1994\r\n",
       "T00 ERR ...    \r\n",
@@ -18035,39 +18035,39 @@
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =    9 Omega = +14.226413303831 eV  lamdba = +87.16 nm <FT> = +22.8418 <K_d> = -8.6154\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   10 Omega = +14.374769677449 eV  lamdba = +86.26 nm <FT> = +22.8661 <K_d> = -8.4913\r\n",
+      "T00 ERR ...   T =   10 Omega = +14.374769677448 eV  lamdba = +86.26 nm <FT> = +22.8661 <K_d> = -8.4913\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+2    : 56.0%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ... 2023-8-25 5:25:18 Setup Full singlet hamiltonian \r\n",
-      "T00 ERR ... 2023-8-25 5:25:18 Davidson Solver using 2 threads.\r\n",
-      "T00 ERR ... 2023-8-25 5:25:18 Tolerance : 0.0001\r\n",
-      "T00 ERR ... 2023-8-25 5:25:18 DPR Correction\r\n",
-      "T00 ERR ... 2023-8-25 5:25:18 Matrix size : 120x120\r\n",
-      "T00 ERR ... 2023-8-25 5:25:18 iter\tSearch Space\tNorm\r\n",
-      "T00 ERR ... 2023-8-25 5:25:18    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:25:18    1           35 \t 1.29e-02 \t  0.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:25:18    2           50 \t 9.32e-04 \t 40.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:25:18    3           61 \t 3.38e-05 \t 100.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:25:18 Davidson converged after 3 iterations.\r\n",
-      "T00 ERR ... 2023-8-25 5:25:18-----------------------------------\r\n",
-      "T00 ERR ... 2023-8-25 5:25:18- Davidson ran for 0.013010105secs.\r\n",
-      "T00 ERR ... 2023-8-25 5:25:18-----------------------------------\r\n",
-      "T00 ERR ... 2023-8-25 5:25:18 Solved BSE for singlets \r\n",
+      "T00 ERR ... 2023-9-1 5:23:6 Setup Full singlet hamiltonian \r\n",
+      "T00 ERR ... 2023-9-1 5:23:6 Davidson Solver using 2 threads.\r\n",
+      "T00 ERR ... 2023-9-1 5:23:6 Tolerance : 0.0001\r\n",
+      "T00 ERR ... 2023-9-1 5:23:6 DPR Correction\r\n",
+      "T00 ERR ... 2023-9-1 5:23:6 Matrix size : 120x120\r\n",
+      "T00 ERR ... 2023-9-1 5:23:6 iter\tSearch Space\tNorm\r\n",
+      "T00 ERR ... 2023-9-1 5:23:6    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:23:6    1           35 \t 1.29e-02 \t  0.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:23:6    2           50 \t 9.32e-04 \t 40.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:23:6    3           61 \t 3.38e-05 \t 100.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:23:6 Davidson converged after 3 iterations.\r\n",
+      "T00 ERR ... 2023-9-1 5:23:6-----------------------------------\r\n",
+      "T00 ERR ... 2023-9-1 5:23:6- Davidson ran for 0.012673218secs.\r\n",
+      "T00 ERR ... 2023-9-1 5:23:6-----------------------------------\r\n",
+      "T00 ERR ... 2023-9-1 5:23:6 Solved BSE for singlets \r\n",
       "T00 ERR ...   ====== singlet energies (eV) ====== \r\n",
-      "T00 ERR ...   S =    1 Omega = +13.838497169352 eV  lamdba = +89.61 nm <FT> = +21.2209 <K_x> = +0.9775 <K_d> = -8.3599\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.5303 dy = -0.4086 dz = +0.3397 |d|^2 = +0.5637 f = +0.1911\r\n",
+      "T00 ERR ...   S =    1 Omega = +13.838497169351 eV  lamdba = +89.61 nm <FT> = +21.2209 <K_x> = +0.9775 <K_d> = -8.3599\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.5303 dy = +0.4086 dz = -0.3397 |d|^2 = +0.5637 f = +0.1911\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+0    : 98.7%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    2 Omega = +13.899862166586 eV  lamdba = +89.21 nm <FT> = +21.2939 <K_x> = +1.0286 <K_d> = -8.4226\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1892 dy = -0.6258 dz = -0.4730 |d|^2 = +0.6511 f = +0.2217\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1892 dy = +0.6258 dz = +0.4730 |d|^2 = +0.6511 f = +0.2217\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+0    : 97.0%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    3 Omega = +13.966254216114 eV  lamdba = +88.79 nm <FT> = +21.3574 <K_x> = +1.1861 <K_d> = -8.5772\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.6224 dy = -0.3193 dz = +0.6421 |d|^2 = +0.9016 f = +0.3085\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.6224 dy = +0.3193 dz = -0.6421 |d|^2 = +0.9016 f = +0.3085\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+0    : 97.5%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    4 Omega = +14.551112061046 eV  lamdba = +85.22 nm <FT> = +22.7161 <K_x> = +0.3388 <K_d> = -8.5038\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1704 dy = +0.0704 dz = -0.0444 |d|^2 = +0.0360 f = +0.0128\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1704 dy = -0.0704 dz = +0.0444 |d|^2 = +0.0360 f = +0.0128\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+1    : 77.0%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    5 Omega = +14.601148654678 eV  lamdba = +84.92 nm <FT> = +22.7821 <K_x> = +0.3234 <K_d> = -8.5043\r\n",
@@ -18079,10 +18079,10 @@
       "T00 ERR ...            HOMO-0   -> LUMO+2    : 55.6%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    7 Omega = +14.990800317417 eV  lamdba = +82.72 nm <FT> = +22.8544 <K_x> = +0.7066 <K_d> = -8.5701\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0540 dy = -0.0879 dz = -0.0593 |d|^2 = +0.0142 f = +0.0052\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0540 dy = +0.0879 dz = +0.0593 |d|^2 = +0.0142 f = +0.0052\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    8 Omega = +15.014814843202 eV  lamdba = +82.59 nm <FT> = +22.9069 <K_x> = +0.6670 <K_d> = -8.5590\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0177 dy = -0.0439 dz = +0.0303 |d|^2 = +0.0032 f = +0.0012\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0177 dy = +0.0439 dz = -0.0303 |d|^2 = +0.0032 f = +0.0012\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+3    : 70.5%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    9 Omega = +15.998971128831 eV  lamdba = +77.50 nm <FT> = +23.1683 <K_x> = +2.1885 <K_d> = -9.3577\r\n",
@@ -18092,24 +18092,24 @@
       "T00 ERR ...   S =   10 Omega = +16.031818856019 eV  lamdba = +77.35 nm <FT> = +23.2251 <K_x> = +2.2798 <K_d> = -9.4731\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.4416 dy = +1.0821 dz = +0.8250 |d|^2 = +2.0467 f = +0.8039\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:25:18 BSE calculation took 0.028288546 seconds.\r\n",
-      "T00 ERR ... 2023-8-25 5:25:18 GWBSE calculation finished \r\n",
+      "T00 ERR ... 2023-9-1 5:23:6 BSE calculation took 0.02782834 seconds.\r\n",
+      "T00 ERR ... 2023-9-1 5:23:6 GWBSE calculation finished \r\n",
       "T00 ERR ... Next State is: s1\r\n",
-      "T00 ERR ... 2023-8-25 5:25:18 Evaluating polarregion 1\r\n",
-      "T00 ERR ... 2023-8-25 5:25:18 Evaluating interaction between polarregion 1 and qmregion 0\r\n",
+      "T00 ERR ... 2023-9-1 5:23:6 Evaluating polarregion 1\r\n",
+      "T00 ERR ... 2023-9-1 5:23:6 Evaluating interaction between polarregion 1 and qmregion 0\r\n",
       "T00 ERR ... Next State is: s1\r\n",
-      "T00 ERR ... 2023-8-25 5:25:19 Evaluating interaction between polarregion 1 and staticregion 2\r\n",
-      "T00 ERR ... 2023-8-25 5:25:19 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n",
-      "T00 ERR ... 2023-8-25 5:25:19 CG: #iterations: 0, estimated error: 1.32052616832e-05\r\n",
+      "T00 ERR ... 2023-9-1 5:23:6 Evaluating interaction between polarregion 1 and staticregion 2\r\n",
+      "T00 ERR ... 2023-9-1 5:23:6 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n",
+      "T00 ERR ... 2023-9-1 5:23:6 CG: #iterations: 0, estimated error: 1.32052616259e-05\r\n",
       "T00 ERR ...   Total static energy [hrt]= 0.0009102654542\r\n",
       "T00 ERR ...   Total polar energy [hrt]= 0.0008151697285\r\n",
       "T00 ERR ...  Total energy [hrt]= 0.001725435183\r\n",
-      "T00 ERR ... 2023-8-25 5:25:19 Evaluating staticregion 2\r\n",
-      "T00 ERR ... 2023-8-25 5:25:19 Writing checkpoint to checkpoint_iter_13.hdf5\r\n",
-      "T00 ERR ...  Region:qmregion 0 is converged deltaE=8.250861612e-07 RMS Dmat=6.674983912e-06 MaxDmat=3.834895706e-05\r\n",
-      "T00 ERR ... 2023-8-25 5:25:19 Region:polarregion 1 is converged deltaE=8.901880316e-08\r\n",
-      "T00 ERR ... 2023-8-25 5:25:19 --Total Energy all regions -39.72067327\r\n",
-      "T00 ERR ... 2023-8-25 5:25:19 Job converged after 13 iterations.\r\n",
+      "T00 ERR ... 2023-9-1 5:23:6 Evaluating staticregion 2\r\n",
+      "T00 ERR ... 2023-9-1 5:23:6 Writing checkpoint to checkpoint_iter_13.hdf5\r\n",
+      "T00 ERR ...  Region:qmregion 0 is converged deltaE=8.250862109e-07 RMS Dmat=6.674983913e-06 MaxDmat=3.834895702e-05\r\n",
+      "T00 ERR ... 2023-9-1 5:23:7 Region:polarregion 1 is converged deltaE=8.901880378e-08\r\n",
+      "T00 ERR ... 2023-9-1 5:23:7 --Total Energy all regions -39.72067327\r\n",
+      "T00 ERR ... 2023-9-1 5:23:7 Job converged after 13 iterations.\r\n",
       "T00 ERR ... Next State is: s1\r\n",
       "T00 ERR ... Reporting job results\r\n",
       "\r\n",
@@ -18141,10 +18141,10 @@
    "execution_count": 28,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2023-08-25T05:25:19.829991Z",
-     "iopub.status.busy": "2023-08-25T05:25:19.829618Z",
-     "iopub.status.idle": "2023-08-25T05:25:19.833706Z",
-     "shell.execute_reply": "2023-08-25T05:25:19.833153Z"
+     "iopub.execute_input": "2023-09-01T05:23:07.651323Z",
+     "iopub.status.busy": "2023-09-01T05:23:07.650975Z",
+     "iopub.status.idle": "2023-09-01T05:23:07.655224Z",
+     "shell.execute_reply": "2023-09-01T05:23:07.654670Z"
     }
    },
    "outputs": [],
diff --git a/_sources/xtp-tutorials/QMMM_LAMMPS.ipynb.txt b/_sources/xtp-tutorials/QMMM_LAMMPS.ipynb.txt
index a1fcbc7a6..a9576b53d 100644
--- a/_sources/xtp-tutorials/QMMM_LAMMPS.ipynb.txt
+++ b/_sources/xtp-tutorials/QMMM_LAMMPS.ipynb.txt
@@ -43,10 +43,10 @@
    "execution_count": 1,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2023-08-25T05:25:22.336332Z",
-     "iopub.status.busy": "2023-08-25T05:25:22.335998Z",
-     "iopub.status.idle": "2023-08-25T05:25:22.470686Z",
-     "shell.execute_reply": "2023-08-25T05:25:22.469699Z"
+     "iopub.execute_input": "2023-09-01T05:23:10.003600Z",
+     "iopub.status.busy": "2023-09-01T05:23:10.003246Z",
+     "iopub.status.idle": "2023-09-01T05:23:10.136040Z",
+     "shell.execute_reply": "2023-09-01T05:23:10.135327Z"
     }
    },
    "outputs": [
@@ -60,7 +60,7 @@
       "\r\n",
       "please submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_tools, version 2023-rc.2-dev gitid: 4645704 (compiled Aug 25 2023, 05:20:12)\r\n",
+      "xtp_tools, version 2023-rc.2-dev gitid: 4645704 (compiled Sep  1 2023, 05:18:03)\r\n",
       "\r\n",
       "Runs excitation/charge transport tools\r\n",
       "\r\n",
@@ -116,10 +116,10 @@
    "execution_count": 2,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2023-08-25T05:25:22.475775Z",
-     "iopub.status.busy": "2023-08-25T05:25:22.475151Z",
-     "iopub.status.idle": "2023-08-25T05:25:22.588819Z",
-     "shell.execute_reply": "2023-08-25T05:25:22.587777Z"
+     "iopub.execute_input": "2023-09-01T05:23:10.140462Z",
+     "iopub.status.busy": "2023-09-01T05:23:10.140000Z",
+     "iopub.status.idle": "2023-09-01T05:23:10.252297Z",
+     "shell.execute_reply": "2023-09-01T05:23:10.251477Z"
     }
    },
    "outputs": [],
@@ -140,10 +140,10 @@
    "execution_count": 3,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2023-08-25T05:25:22.593196Z",
-     "iopub.status.busy": "2023-08-25T05:25:22.592753Z",
-     "iopub.status.idle": "2023-08-25T05:25:26.046127Z",
-     "shell.execute_reply": "2023-08-25T05:25:26.045071Z"
+     "iopub.execute_input": "2023-09-01T05:23:10.256446Z",
+     "iopub.status.busy": "2023-09-01T05:23:10.255898Z",
+     "iopub.status.idle": "2023-09-01T05:23:13.461836Z",
+     "shell.execute_reply": "2023-09-01T05:23:13.461037Z"
     }
    },
    "outputs": [],
@@ -172,10 +172,10 @@
    "execution_count": 4,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2023-08-25T05:25:26.051835Z",
-     "iopub.status.busy": "2023-08-25T05:25:26.051402Z",
-     "iopub.status.idle": "2023-08-25T05:25:27.515939Z",
-     "shell.execute_reply": "2023-08-25T05:25:27.515115Z"
+     "iopub.execute_input": "2023-09-01T05:23:13.466067Z",
+     "iopub.status.busy": "2023-09-01T05:23:13.465514Z",
+     "iopub.status.idle": "2023-09-01T05:23:14.877879Z",
+     "shell.execute_reply": "2023-09-01T05:23:14.877149Z"
     }
    },
    "outputs": [
@@ -189,7 +189,7 @@
       "\r\n",
       "please submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_run, version 2023-rc.2-dev gitid: 4645704 (compiled Aug 25 2023, 05:20:12)\r\n",
+      "xtp_run, version 2023-rc.2-dev gitid: 4645704 (compiled Sep  1 2023, 05:18:03)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... mapchecker\r\n",
@@ -232,10 +232,10 @@
    "execution_count": 5,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2023-08-25T05:25:27.520612Z",
-     "iopub.status.busy": "2023-08-25T05:25:27.519988Z",
-     "iopub.status.idle": "2023-08-25T05:25:27.651324Z",
-     "shell.execute_reply": "2023-08-25T05:25:27.650524Z"
+     "iopub.execute_input": "2023-09-01T05:23:14.882220Z",
+     "iopub.status.busy": "2023-09-01T05:23:14.881840Z",
+     "iopub.status.idle": "2023-09-01T05:23:15.010749Z",
+     "shell.execute_reply": "2023-09-01T05:23:15.010048Z"
     }
    },
    "outputs": [
@@ -264,10 +264,10 @@
    "execution_count": 6,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2023-08-25T05:25:27.655576Z",
-     "iopub.status.busy": "2023-08-25T05:25:27.655164Z",
-     "iopub.status.idle": "2023-08-25T05:25:30.212813Z",
-     "shell.execute_reply": "2023-08-25T05:25:30.212022Z"
+     "iopub.execute_input": "2023-09-01T05:23:15.014296Z",
+     "iopub.status.busy": "2023-09-01T05:23:15.013942Z",
+     "iopub.status.idle": "2023-09-01T05:23:17.563986Z",
+     "shell.execute_reply": "2023-09-01T05:23:17.563312Z"
     }
    },
    "outputs": [
@@ -281,7 +281,7 @@
       "\r\n",
       "please submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_run, version 2023-rc.2-dev gitid: 4645704 (compiled Aug 25 2023, 05:20:12)\r\n",
+      "xtp_run, version 2023-rc.2-dev gitid: 4645704 (compiled Sep  1 2023, 05:18:03)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... neighborlist\r\n",
@@ -320,10 +320,10 @@
    "execution_count": 7,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2023-08-25T05:25:30.217332Z",
-     "iopub.status.busy": "2023-08-25T05:25:30.216857Z",
-     "iopub.status.idle": "2023-08-25T05:25:32.343294Z",
-     "shell.execute_reply": "2023-08-25T05:25:32.342485Z"
+     "iopub.execute_input": "2023-09-01T05:23:17.568008Z",
+     "iopub.status.busy": "2023-09-01T05:23:17.567571Z",
+     "iopub.status.idle": "2023-09-01T05:23:21.997537Z",
+     "shell.execute_reply": "2023-09-01T05:23:21.996854Z"
     }
    },
    "outputs": [
@@ -337,7 +337,7 @@
       "\r\n",
       "please submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_run, version 2023-rc.2-dev gitid: 4645704 (compiled Aug 25 2023, 05:20:12)\r\n",
+      "xtp_run, version 2023-rc.2-dev gitid: 4645704 (compiled Sep  1 2023, 05:18:03)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... einternal\r\n",
@@ -372,10 +372,10 @@
    "execution_count": 8,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2023-08-25T05:25:32.347930Z",
-     "iopub.status.busy": "2023-08-25T05:25:32.347562Z",
-     "iopub.status.idle": "2023-08-25T05:25:33.477441Z",
-     "shell.execute_reply": "2023-08-25T05:25:33.476636Z"
+     "iopub.execute_input": "2023-09-01T05:23:22.001771Z",
+     "iopub.status.busy": "2023-09-01T05:23:22.001267Z",
+     "iopub.status.idle": "2023-09-01T05:23:23.123142Z",
+     "shell.execute_reply": "2023-09-01T05:23:23.122440Z"
     }
    },
    "outputs": [
@@ -389,7 +389,7 @@
       "\r\n",
       "please submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_parallel, version 2023-rc.2-dev gitid: 4645704 (compiled Aug 25 2023, 05:20:12)\r\n",
+      "xtp_parallel, version 2023-rc.2-dev gitid: 4645704 (compiled Sep  1 2023, 05:18:03)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... qmmm\r\n",
@@ -449,10 +449,10 @@
    "execution_count": 9,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2023-08-25T05:25:33.482192Z",
-     "iopub.status.busy": "2023-08-25T05:25:33.481597Z",
-     "iopub.status.idle": "2023-08-25T05:25:34.060412Z",
-     "shell.execute_reply": "2023-08-25T05:25:34.059377Z"
+     "iopub.execute_input": "2023-09-01T05:23:23.128589Z",
+     "iopub.status.busy": "2023-09-01T05:23:23.127035Z",
+     "iopub.status.idle": "2023-09-01T05:23:23.697726Z",
+     "shell.execute_reply": "2023-09-01T05:23:23.696946Z"
     }
    },
    "outputs": [],
@@ -476,10 +476,10 @@
    "execution_count": 10,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2023-08-25T05:25:34.064857Z",
-     "iopub.status.busy": "2023-08-25T05:25:34.064316Z",
-     "iopub.status.idle": "2023-08-25T05:25:38.633375Z",
-     "shell.execute_reply": "2023-08-25T05:25:38.632579Z"
+     "iopub.execute_input": "2023-09-01T05:23:23.702235Z",
+     "iopub.status.busy": "2023-09-01T05:23:23.701806Z",
+     "iopub.status.idle": "2023-09-01T05:23:30.540820Z",
+     "shell.execute_reply": "2023-09-01T05:23:30.540101Z"
     }
    },
    "outputs": [
@@ -493,7 +493,7 @@
       "\r\n",
       "please submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_parallel, version 2023-rc.2-dev gitid: 4645704 (compiled Aug 25 2023, 05:20:12)\r\n",
+      "xtp_parallel, version 2023-rc.2-dev gitid: 4645704 (compiled Sep  1 2023, 05:18:03)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... qmmm\r\n",
@@ -516,18 +516,18 @@
       "T00 ERR ...  Regions created\r\n",
       "T00 ERR ... Id: 0 type: polarregion size: 2 charge[e]= -2.77556e-16\r\n",
       "T00 ERR ... Id: 1 type: staticregion size: 81 charge[e]= -1.78191e-14\r\n",
-      "T00 ERR ... 2023-8-25 5:25:35 Writing jobtopology to MMMM/frame_10000/job_0_thiophene_0:n/regions.pdb\r\n",
-      "T00 ERR ... 2023-8-25 5:25:35 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n",
-      "T00 ERR ... 2023-8-25 5:25:35 --Inter Region SCF Iteration 1 of 1\r\n",
-      "T00 ERR ... 2023-8-25 5:25:35 Evaluating polarregion 0\r\n",
-      "T00 ERR ... 2023-8-25 5:25:35 Evaluating interaction between polarregion 0 and staticregion 1\r\n",
-      "T00 ERR ... 2023-8-25 5:25:35 Starting Solving for classical polarization with 54 degrees of freedom.\r\n",
-      "T00 ERR ... 2023-8-25 5:25:35 CG: #iterations: 6, estimated error: 1.81713e-05\r\n",
+      "T00 ERR ... 2023-9-1 5:23:25 Writing jobtopology to MMMM/frame_10000/job_0_thiophene_0:n/regions.pdb\r\n",
+      "T00 ERR ... 2023-9-1 5:23:25 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n",
+      "T00 ERR ... 2023-9-1 5:23:25 --Inter Region SCF Iteration 1 of 1\r\n",
+      "T00 ERR ... 2023-9-1 5:23:25 Evaluating polarregion 0\r\n",
+      "T00 ERR ... 2023-9-1 5:23:25 Evaluating interaction between polarregion 0 and staticregion 1\r\n",
+      "T00 ERR ... 2023-9-1 5:23:25 Starting Solving for classical polarization with 54 degrees of freedom.\r\n",
+      "T00 ERR ... 2023-9-1 5:23:25 CG: #iterations: 6, estimated error: 1.81713e-05\r\n",
       "T00 ERR ...   Total static energy [hrt]= -0.004971088488\r\n",
       "T00 ERR ...   Total polar energy [hrt]= -0.0007676658977\r\n",
       "T00 ERR ...  Total energy [hrt]= -0.005738754386\r\n",
-      "T00 ERR ... 2023-8-25 5:25:35 Evaluating staticregion 1\r\n",
-      "T00 ERR ... 2023-8-25 5:25:35 Writing checkpoint to checkpoint_iter_1.hdf5\r\n",
+      "T00 ERR ... 2023-9-1 5:23:25 Evaluating staticregion 1\r\n",
+      "T00 ERR ... 2023-9-1 5:23:25 Writing checkpoint to checkpoint_iter_1.hdf5\r\n",
       "T00 ERR ... Reporting job results\r\n",
       "\r\n",
       "T00 ERR ... Requesting next job\r\n",
@@ -535,18 +535,18 @@
       "T00 ERR ...  Regions created\r\n",
       "T00 ERR ... Id: 0 type: polarregion size: 2 charge[e]= -1\r\n",
       "T00 ERR ... Id: 1 type: staticregion size: 81 charge[e]= -1.781907955e-14\r\n",
-      "T00 ERR ... 2023-8-25 5:25:35 Writing jobtopology to MMMM/frame_10000/job_1_thiophene_0:e/regions.pdb\r\n",
-      "T00 ERR ... 2023-8-25 5:25:35 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n",
-      "T00 ERR ... 2023-8-25 5:25:35 --Inter Region SCF Iteration 1 of 1\r\n",
-      "T00 ERR ... 2023-8-25 5:25:35 Evaluating polarregion 0\r\n",
-      "T00 ERR ... 2023-8-25 5:25:35 Evaluating interaction between polarregion 0 and staticregion 1\r\n",
-      "T00 ERR ... 2023-8-25 5:25:35 Starting Solving for classical polarization with 54 degrees of freedom.\r\n",
-      "T00 ERR ... 2023-8-25 5:25:35 CG: #iterations: 7, estimated error: 2.932571714e-05\r\n",
+      "T00 ERR ... 2023-9-1 5:23:25 Writing jobtopology to MMMM/frame_10000/job_1_thiophene_0:e/regions.pdb\r\n",
+      "T00 ERR ... 2023-9-1 5:23:25 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n",
+      "T00 ERR ... 2023-9-1 5:23:25 --Inter Region SCF Iteration 1 of 1\r\n",
+      "T00 ERR ... 2023-9-1 5:23:25 Evaluating polarregion 0\r\n",
+      "T00 ERR ... 2023-9-1 5:23:25 Evaluating interaction between polarregion 0 and staticregion 1\r\n",
+      "T00 ERR ... 2023-9-1 5:23:25 Starting Solving for classical polarization with 54 degrees of freedom.\r\n",
+      "T00 ERR ... 2023-9-1 5:23:25 CG: #iterations: 7, estimated error: 2.932571714e-05\r\n",
       "T00 ERR ...   Total static energy [hrt]= -0.003915405303\r\n",
       "T00 ERR ...   Total polar energy [hrt]= -0.006268779815\r\n",
       "T00 ERR ...  Total energy [hrt]= -0.01018418512\r\n",
-      "T00 ERR ... 2023-8-25 5:25:35 Evaluating staticregion 1\r\n",
-      "T00 ERR ... 2023-8-25 5:25:35 Writing checkpoint to checkpoint_iter_1.hdf5\r\n",
+      "T00 ERR ... 2023-9-1 5:23:25 Evaluating staticregion 1\r\n",
+      "T00 ERR ... 2023-9-1 5:23:25 Writing checkpoint to checkpoint_iter_1.hdf5\r\n",
       "T00 ERR ... Reporting job results\r\n",
       "\r\n",
       "T00 ERR ... Requesting next job\r\n",
@@ -554,18 +554,18 @@
       "T00 ERR ...  Regions created\r\n",
       "T00 ERR ... Id: 0 type: polarregion size: 2 charge[e]= 1\r\n",
       "T00 ERR ... Id: 1 type: staticregion size: 81 charge[e]= -1.781907955e-14\r\n",
-      "T00 ERR ... 2023-8-25 5:25:35 Writing jobtopology to MMMM/frame_10000/job_2_thiophene_0:h/regions.pdb\r\n",
-      "T00 ERR ... 2023-8-25 5:25:35 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n",
-      "T00 ERR ... 2023-8-25 5:25:35 --Inter Region SCF Iteration 1 of 1\r\n",
-      "T00 ERR ... 2023-8-25 5:25:35 Evaluating polarregion 0\r\n",
-      "T00 ERR ... 2023-8-25 5:25:35 Evaluating interaction between polarregion 0 and staticregion 1\r\n",
-      "T00 ERR ... 2023-8-25 5:25:35 Starting Solving for classical polarization with 54 degrees of freedom.\r\n",
-      "T00 ERR ... 2023-8-25 5:25:35 CG: #iterations: 7, estimated error: 2.093123816e-05\r\n",
+      "T00 ERR ... 2023-9-1 5:23:25 Writing jobtopology to MMMM/frame_10000/job_2_thiophene_0:h/regions.pdb\r\n",
+      "T00 ERR ... 2023-9-1 5:23:25 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n",
+      "T00 ERR ... 2023-9-1 5:23:25 --Inter Region SCF Iteration 1 of 1\r\n",
+      "T00 ERR ... 2023-9-1 5:23:25 Evaluating polarregion 0\r\n",
+      "T00 ERR ... 2023-9-1 5:23:25 Evaluating interaction between polarregion 0 and staticregion 1\r\n",
+      "T00 ERR ... 2023-9-1 5:23:25 Starting Solving for classical polarization with 54 degrees of freedom.\r\n",
+      "T00 ERR ... 2023-9-1 5:23:25 CG: #iterations: 7, estimated error: 2.093123816e-05\r\n",
       "T00 ERR ...   Total static energy [hrt]= -0.005431444746\r\n",
       "T00 ERR ...   Total polar energy [hrt]= -0.004771992159\r\n",
       "T00 ERR ...  Total energy [hrt]= -0.01020343691\r\n",
-      "T00 ERR ... 2023-8-25 5:25:35 Evaluating staticregion 1\r\n",
-      "T00 ERR ... 2023-8-25 5:25:35 Writing checkpoint to checkpoint_iter_1.hdf5\r\n",
+      "T00 ERR ... 2023-9-1 5:23:25 Evaluating staticregion 1\r\n",
+      "T00 ERR ... 2023-9-1 5:23:25 Writing checkpoint to checkpoint_iter_1.hdf5\r\n",
       "T00 ERR ... Reporting job results\r\n",
       "\r\n",
       "T00 ERR ... Requesting next job\r\n",
@@ -573,18 +573,18 @@
       "T00 ERR ...  Regions created\r\n",
       "T00 ERR ... Id: 0 type: polarregion size: 2 charge[e]= -2.775557562e-16\r\n",
       "T00 ERR ... Id: 1 type: staticregion size: 77 charge[e]= -1.693090113e-14\r\n",
-      "T00 ERR ... 2023-8-25 5:25:35 Writing jobtopology to MMMM/frame_10000/job_3_thiophene_1:n/regions.pdb\r\n",
-      "T00 ERR ... 2023-8-25 5:25:35 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n",
-      "T00 ERR ... 2023-8-25 5:25:35 --Inter Region SCF Iteration 1 of 1\r\n",
-      "T00 ERR ... 2023-8-25 5:25:35 Evaluating polarregion 0\r\n",
-      "T00 ERR ... 2023-8-25 5:25:35 Evaluating interaction between polarregion 0 and staticregion 1\r\n",
-      "T00 ERR ... 2023-8-25 5:25:35 Starting Solving for classical polarization with 54 degrees of freedom.\r\n",
-      "T00 ERR ... 2023-8-25 5:25:35 CG: #iterations: 5, estimated error: 3.321625188e-05\r\n",
+      "T00 ERR ... 2023-9-1 5:23:25 Writing jobtopology to MMMM/frame_10000/job_3_thiophene_1:n/regions.pdb\r\n",
+      "T00 ERR ... 2023-9-1 5:23:25 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n",
+      "T00 ERR ... 2023-9-1 5:23:25 --Inter Region SCF Iteration 1 of 1\r\n",
+      "T00 ERR ... 2023-9-1 5:23:25 Evaluating polarregion 0\r\n",
+      "T00 ERR ... 2023-9-1 5:23:25 Evaluating interaction between polarregion 0 and staticregion 1\r\n",
+      "T00 ERR ... 2023-9-1 5:23:25 Starting Solving for classical polarization with 54 degrees of freedom.\r\n",
+      "T00 ERR ... 2023-9-1 5:23:25 CG: #iterations: 5, estimated error: 3.321625188e-05\r\n",
       "T00 ERR ...   Total static energy [hrt]= -0.003424359186\r\n",
       "T00 ERR ...   Total polar energy [hrt]= -0.0005740411819\r\n",
       "T00 ERR ...  Total energy [hrt]= -0.003998400368\r\n",
-      "T00 ERR ... 2023-8-25 5:25:35 Evaluating staticregion 1\r\n",
-      "T00 ERR ... 2023-8-25 5:25:35 Writing checkpoint to checkpoint_iter_1.hdf5\r\n",
+      "T00 ERR ... 2023-9-1 5:23:25 Evaluating staticregion 1\r\n",
+      "T00 ERR ... 2023-9-1 5:23:25 Writing checkpoint to checkpoint_iter_1.hdf5\r\n",
       "T00 ERR ... Reporting job results\r\n",
       "\r\n",
       "T00 ERR ... Requesting next job\r\n",
@@ -599,7 +599,7 @@
       "\r\n",
       "please submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_parallel, version 2023-rc.2-dev gitid: 4645704 (compiled Aug 25 2023, 05:20:12)\r\n",
+      "xtp_parallel, version 2023-rc.2-dev gitid: 4645704 (compiled Sep  1 2023, 05:18:03)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... qmmm\r\n",
@@ -641,10 +641,10 @@
    "execution_count": 11,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2023-08-25T05:25:38.638164Z",
-     "iopub.status.busy": "2023-08-25T05:25:38.637557Z",
-     "iopub.status.idle": "2023-08-25T05:25:40.296231Z",
-     "shell.execute_reply": "2023-08-25T05:25:40.295450Z"
+     "iopub.execute_input": "2023-09-01T05:23:30.544704Z",
+     "iopub.status.busy": "2023-09-01T05:23:30.544271Z",
+     "iopub.status.idle": "2023-09-01T05:23:32.210181Z",
+     "shell.execute_reply": "2023-09-01T05:23:32.209490Z"
     }
    },
    "outputs": [
@@ -658,7 +658,7 @@
       "\r\n",
       "please submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_run, version 2023-rc.2-dev gitid: 4645704 (compiled Aug 25 2023, 05:20:12)\r\n",
+      "xtp_run, version 2023-rc.2-dev gitid: 4645704 (compiled Sep  1 2023, 05:18:03)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... eanalyze\r\n",
@@ -696,10 +696,10 @@
    "execution_count": 12,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2023-08-25T05:25:40.301066Z",
-     "iopub.status.busy": "2023-08-25T05:25:40.300472Z",
-     "iopub.status.idle": "2023-08-25T05:25:40.414993Z",
-     "shell.execute_reply": "2023-08-25T05:25:40.414200Z"
+     "iopub.execute_input": "2023-09-01T05:23:32.213765Z",
+     "iopub.status.busy": "2023-09-01T05:23:32.213558Z",
+     "iopub.status.idle": "2023-09-01T05:23:32.324807Z",
+     "shell.execute_reply": "2023-09-01T05:23:32.324104Z"
     }
    },
    "outputs": [
@@ -733,10 +733,10 @@
    "execution_count": 13,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2023-08-25T05:25:40.419393Z",
-     "iopub.status.busy": "2023-08-25T05:25:40.418842Z",
-     "iopub.status.idle": "2023-08-25T05:25:40.534466Z",
-     "shell.execute_reply": "2023-08-25T05:25:40.533655Z"
+     "iopub.execute_input": "2023-09-01T05:23:32.328985Z",
+     "iopub.status.busy": "2023-09-01T05:23:32.328451Z",
+     "iopub.status.idle": "2023-09-01T05:23:32.440537Z",
+     "shell.execute_reply": "2023-09-01T05:23:32.439842Z"
     }
    },
    "outputs": [
@@ -786,10 +786,10 @@
    "execution_count": 14,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2023-08-25T05:25:40.539374Z",
-     "iopub.status.busy": "2023-08-25T05:25:40.538980Z",
-     "iopub.status.idle": "2023-08-25T05:25:41.889768Z",
-     "shell.execute_reply": "2023-08-25T05:25:41.888744Z"
+     "iopub.execute_input": "2023-09-01T05:23:32.444809Z",
+     "iopub.status.busy": "2023-09-01T05:23:32.444442Z",
+     "iopub.status.idle": "2023-09-01T05:23:33.768492Z",
+     "shell.execute_reply": "2023-09-01T05:23:33.767717Z"
     }
    },
    "outputs": [
@@ -803,7 +803,7 @@
       "\r\n",
       "please submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_parallel, version 2023-rc.2-dev gitid: 4645704 (compiled Aug 25 2023, 05:20:12)\r\n",
+      "xtp_parallel, version 2023-rc.2-dev gitid: 4645704 (compiled Sep  1 2023, 05:18:03)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... eqm\r\n",
@@ -848,10 +848,10 @@
    "execution_count": 15,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2023-08-25T05:25:41.894116Z",
-     "iopub.status.busy": "2023-08-25T05:25:41.893637Z",
-     "iopub.status.idle": "2023-08-25T05:26:22.484888Z",
-     "shell.execute_reply": "2023-08-25T05:26:22.484095Z"
+     "iopub.execute_input": "2023-09-01T05:23:33.772437Z",
+     "iopub.status.busy": "2023-09-01T05:23:33.771978Z",
+     "iopub.status.idle": "2023-09-01T05:24:14.962048Z",
+     "shell.execute_reply": "2023-09-01T05:24:14.961319Z"
     }
    },
    "outputs": [
@@ -865,7 +865,7 @@
       "\r\n",
       "please submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_parallel, version 2023-rc.2-dev gitid: 4645704 (compiled Aug 25 2023, 05:20:12)\r\n",
+      "xtp_parallel, version 2023-rc.2-dev gitid: 4645704 (compiled Sep  1 2023, 05:18:03)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... eqm\r\n",
@@ -885,7 +885,7 @@
       "T00 ERR ... Requesting next job\r\n",
       "T00 ERR ... Assign jobs from stack\r\n",
       "T00 ERR ... Next job: ID = 0=> [ 0%] \r\n",
-      "T00 ERR ... 2023-8-25 5:25:42 Evaluating site 0\r\n",
+      "T00 ERR ... 2023-9-1 5:23:34 Evaluating site 0\r\n",
       "T00 ERR ... Running DFTadding at \r\n",
       " position\r\n",
       "adding at \r\n",
@@ -896,9 +896,9 @@
       "T00 ERR ... Running GWBSE\r\n",
       "T00 ERR ... Running ESPFIT\r\n",
       "T00 ERR ... ===== Running on 4 threads ===== \r\n",
-      "T00 ERR ... 2023-8-25 5:25:59 Calculated Densities at Numerical Grid, Number of electrons is 6.77704e-08\r\n",
-      "T00 ERR ... 2023-8-25 5:25:59 Calculating ESP at CHELPG grid points\r\n",
-      "T00 ERR ... 2023-8-25 5:26:2 Netcharge constrained to 0\r\n",
+      "T00 ERR ... 2023-9-1 5:23:51 Calculated Densities at Numerical Grid, Number of electrons is 6.77704e-08\r\n",
+      "T00 ERR ... 2023-9-1 5:23:51 Calculating ESP at CHELPG grid points\r\n",
+      "T00 ERR ... 2023-9-1 5:23:54 Netcharge constrained to 0\r\n",
       "T00 ERR ...  Sum of fitted charges: -9.92262e-16\r\n",
       "T00 ERR ...  RMSE of fit:  0.00257031\r\n",
       "T00 ERR ...  RRMSE of fit: 0.23994\r\n",
@@ -907,13 +907,13 @@
       "T00 ERR ... El Dipole from exact qm density [e*bohr]:\r\n",
       "\t\t dx = -0.7024 dy = +0.1605 dz = -0.2943 |d|^2 = +0.6057\r\n",
       "T00 ERR ... Written charges to MP_FILES/frame_10000/n2s1/thiophene_0_n2s1.mps\r\n",
-      "T00 ERR ... 2023-8-25 5:26:2 Finished evaluating site 0\r\n",
+      "T00 ERR ... 2023-9-1 5:23:54 Finished evaluating site 0\r\n",
       "T00 ERR ... Saving data to molecule_0.orb\r\n",
       "T00 ERR ... Reporting job results\r\n",
       "\r\n",
       "T00 ERR ... Requesting next job\r\n",
       "T00 ERR ... Next job: ID = 1\r\n",
-      "T00 ERR ... 2023-8-25 5:26:2 Evaluating site 1\r\n",
+      "T00 ERR ... 2023-9-1 5:23:54 Evaluating site 1\r\n",
       "T00 ERR ... Running DFTadding at \r\n",
       " position\r\n",
       "adding at \r\n",
@@ -924,10 +924,10 @@
       "T00 ERR ... Running GWBSE\r\n",
       "T00 ERR ... Running ESPFIT\r\n",
       "T00 ERR ... ===== Running on 4 threads ===== \r\n",
-      "T00 ERR ... 2023-8-25 5:26:19 Calculated Densities at Numerical Grid, Number of electrons is -2.77407e-08\r\n",
-      "T00 ERR ... 2023-8-25 5:26:19 Calculating ESP at CHELPG grid points\r\n",
-      "T00 ERR ... 2023-8-25 5:26:22 Netcharge constrained to 0\r\n",
-      "T00 ERR ...  Sum of fitted charges: 7.00828e-16\r\n",
+      "T00 ERR ... 2023-9-1 5:24:11 Calculated Densities at Numerical Grid, Number of electrons is -2.77407e-08\r\n",
+      "T00 ERR ... 2023-9-1 5:24:11 Calculating ESP at CHELPG grid points\r\n",
+      "T00 ERR ... 2023-9-1 5:24:14 Netcharge constrained to 0\r\n",
+      "T00 ERR ...  Sum of fitted charges: 6.8695e-16\r\n",
       "T00 ERR ...  RMSE of fit:  0.00254811\r\n",
       "T00 ERR ...  RRMSE of fit: 0.238125\r\n",
       "T00 ERR ... El Dipole from fitted charges [e*bohr]:\r\n",
@@ -935,7 +935,7 @@
       "T00 ERR ... El Dipole from exact qm density [e*bohr]:\r\n",
       "\t\t dx = +0.1975 dy = +0.7157 dz = -0.2336 |d|^2 = +0.6057\r\n",
       "T00 ERR ... Written charges to MP_FILES/frame_10000/n2s1/thiophene_1_n2s1.mps\r\n",
-      "T00 ERR ... 2023-8-25 5:26:22 Finished evaluating site 1\r\n",
+      "T00 ERR ... 2023-9-1 5:24:14 Finished evaluating site 1\r\n",
       "T00 ERR ... Saving data to molecule_1.orb\r\n",
       "T00 ERR ... Reporting job results\r\n",
       "\r\n",
@@ -986,10 +986,10 @@
    "execution_count": 16,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2023-08-25T05:26:22.490479Z",
-     "iopub.status.busy": "2023-08-25T05:26:22.489878Z",
-     "iopub.status.idle": "2023-08-25T05:26:24.814400Z",
-     "shell.execute_reply": "2023-08-25T05:26:24.813579Z"
+     "iopub.execute_input": "2023-09-01T05:24:14.966654Z",
+     "iopub.status.busy": "2023-09-01T05:24:14.966078Z",
+     "iopub.status.idle": "2023-09-01T05:24:17.331213Z",
+     "shell.execute_reply": "2023-09-01T05:24:17.330500Z"
     }
    },
    "outputs": [
@@ -1003,7 +1003,7 @@
       "\r\n",
       "please submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_parallel, version 2023-rc.2-dev gitid: 4645704 (compiled Aug 25 2023, 05:20:12)\r\n",
+      "xtp_parallel, version 2023-rc.2-dev gitid: 4645704 (compiled Sep  1 2023, 05:18:03)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... iqm\r\n",
@@ -1039,10 +1039,10 @@
    "execution_count": 17,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2023-08-25T05:26:24.818503Z",
-     "iopub.status.busy": "2023-08-25T05:26:24.818140Z",
-     "iopub.status.idle": "2023-08-25T05:26:25.294169Z",
-     "shell.execute_reply": "2023-08-25T05:26:25.293116Z"
+     "iopub.execute_input": "2023-09-01T05:24:17.335819Z",
+     "iopub.status.busy": "2023-09-01T05:24:17.335607Z",
+     "iopub.status.idle": "2023-09-01T05:24:17.770215Z",
+     "shell.execute_reply": "2023-09-01T05:24:17.769415Z"
     }
    },
    "outputs": [],
@@ -1063,10 +1063,10 @@
    "execution_count": 18,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2023-08-25T05:26:25.299351Z",
-     "iopub.status.busy": "2023-08-25T05:26:25.298988Z",
-     "iopub.status.idle": "2023-08-25T05:27:16.704439Z",
-     "shell.execute_reply": "2023-08-25T05:27:16.703657Z"
+     "iopub.execute_input": "2023-09-01T05:24:17.775147Z",
+     "iopub.status.busy": "2023-09-01T05:24:17.773822Z",
+     "iopub.status.idle": "2023-09-01T05:25:09.534922Z",
+     "shell.execute_reply": "2023-09-01T05:25:09.534221Z"
     }
    },
    "outputs": [
@@ -1080,7 +1080,7 @@
       "\r\n",
       "please submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_parallel, version 2023-rc.2-dev gitid: 4645704 (compiled Aug 25 2023, 05:20:12)\r\n",
+      "xtp_parallel, version 2023-rc.2-dev gitid: 4645704 (compiled Sep  1 2023, 05:18:03)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... iqm\r\n",
@@ -1100,7 +1100,7 @@
       "T00 ERR ... Requesting next job\r\n",
       "T00 ERR ... Assign jobs from stack\r\n",
       "T00 ERR ... Next job: ID = 0=> [ 0%] \r\n",
-      "T00 ERR ... 2023-8-25 5:26:34 Evaluating pair 0 [0:1] out of 90067\r\n",
+      "T00 ERR ... 2023-9-1 5:24:26 Evaluating pair 0 [0:1] out of 90067\r\n",
       "T00 ERR ... Running DFTadding at \r\n",
       " position\r\n",
       "adding at \r\n",
@@ -1113,7 +1113,7 @@
       "T00 ERR ... Done with electronic couplings\r\n",
       "T00 ERR ... Running GWBSE\r\n",
       "T00 ERR ... Running BSECoupling\r\n",
-      "T00 ERR ... 2023-8-25 5:27:7 Finished evaluating pair 0:1\r\n",
+      "T00 ERR ... 2023-9-1 5:25:0 Finished evaluating pair 0:1\r\n",
       "T00 ERR ... Orb file is not saved according to options \r\n",
       "T00 ERR ... Reporting job results\r\n",
       "\r\n",
@@ -1142,10 +1142,10 @@
    "execution_count": 19,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2023-08-25T05:27:16.708374Z",
-     "iopub.status.busy": "2023-08-25T05:27:16.708030Z",
-     "iopub.status.idle": "2023-08-25T05:27:20.562232Z",
-     "shell.execute_reply": "2023-08-25T05:27:20.561433Z"
+     "iopub.execute_input": "2023-09-01T05:25:09.539095Z",
+     "iopub.status.busy": "2023-09-01T05:25:09.538520Z",
+     "iopub.status.idle": "2023-09-01T05:25:15.716652Z",
+     "shell.execute_reply": "2023-09-01T05:25:15.715918Z"
     }
    },
    "outputs": [
@@ -1159,7 +1159,7 @@
       "\r\n",
       "please submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_parallel, version 2023-rc.2-dev gitid: 4645704 (compiled Aug 25 2023, 05:20:12)\r\n",
+      "xtp_parallel, version 2023-rc.2-dev gitid: 4645704 (compiled Sep  1 2023, 05:18:03)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... iqm\r\n",
@@ -1197,10 +1197,10 @@
    "execution_count": 20,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2023-08-25T05:27:20.566481Z",
-     "iopub.status.busy": "2023-08-25T05:27:20.566118Z",
-     "iopub.status.idle": "2023-08-25T05:27:20.678668Z",
-     "shell.execute_reply": "2023-08-25T05:27:20.677849Z"
+     "iopub.execute_input": "2023-09-01T05:25:15.721343Z",
+     "iopub.status.busy": "2023-09-01T05:25:15.720810Z",
+     "iopub.status.idle": "2023-09-01T05:25:15.833740Z",
+     "shell.execute_reply": "2023-09-01T05:25:15.832994Z"
     }
    },
    "outputs": [
@@ -1270,10 +1270,10 @@
    "execution_count": 21,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2023-08-25T05:27:20.683179Z",
-     "iopub.status.busy": "2023-08-25T05:27:20.682934Z",
-     "iopub.status.idle": "2023-08-25T05:27:20.796338Z",
-     "shell.execute_reply": "2023-08-25T05:27:20.795562Z"
+     "iopub.execute_input": "2023-09-01T05:25:15.837882Z",
+     "iopub.status.busy": "2023-09-01T05:25:15.837349Z",
+     "iopub.status.idle": "2023-09-01T05:25:15.949207Z",
+     "shell.execute_reply": "2023-09-01T05:25:15.948490Z"
     }
    },
    "outputs": [
@@ -1325,10 +1325,10 @@
    "execution_count": 22,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2023-08-25T05:27:20.801229Z",
-     "iopub.status.busy": "2023-08-25T05:27:20.800901Z",
-     "iopub.status.idle": "2023-08-25T05:28:13.667601Z",
-     "shell.execute_reply": "2023-08-25T05:28:13.666835Z"
+     "iopub.execute_input": "2023-09-01T05:25:15.953246Z",
+     "iopub.status.busy": "2023-09-01T05:25:15.952946Z",
+     "iopub.status.idle": "2023-09-01T05:26:09.327915Z",
+     "shell.execute_reply": "2023-09-01T05:26:09.327212Z"
     }
    },
    "outputs": [
@@ -1342,7 +1342,7 @@
       "\r\n",
       "please submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_parallel, version 2023-rc.2-dev gitid: 4645704 (compiled Aug 25 2023, 05:20:12)\r\n",
+      "xtp_parallel, version 2023-rc.2-dev gitid: 4645704 (compiled Sep  1 2023, 05:18:03)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... qmmm\r\n",
@@ -1367,14 +1367,14 @@
       "T00 ERR ...  Regions created\r\n",
       "T00 ERR ... Id: 0 type: qmregion size: 1 charge[e]= 0\r\n",
       "T00 ERR ... Id: 1 type: staticregion size: 0 charge[e]= 0\r\n",
-      "T00 ERR ... 2023-8-25 5:27:21 Writing jobtopology to QMMM/frame_10000/job_0_vacuum/regions.pdb\r\n",
-      "T00 ERR ... 2023-8-25 5:27:21 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n",
-      "T00 ERR ... 2023-8-25 5:27:21 --Inter Region SCF Iteration 1 of 1\r\n",
-      "T00 ERR ... 2023-8-25 5:27:21 Evaluating qmregion 0\r\n",
-      "T00 ERR ... 2023-8-25 5:27:21 Evaluating interaction between qmregion 0 and staticregion 1\r\n",
+      "T00 ERR ... 2023-9-1 5:25:16 Writing jobtopology to QMMM/frame_10000/job_0_vacuum/regions.pdb\r\n",
+      "T00 ERR ... 2023-9-1 5:25:16 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n",
+      "T00 ERR ... 2023-9-1 5:25:16 --Inter Region SCF Iteration 1 of 1\r\n",
+      "T00 ERR ... 2023-9-1 5:25:16 Evaluating qmregion 0\r\n",
+      "T00 ERR ... 2023-9-1 5:25:16 Evaluating interaction between qmregion 0 and staticregion 1\r\n",
       "T00 ERR ... Running DFT calculation\r\n",
-      "T00 ERR ... 2023-8-25 5:27:21 Using 4 threads\r\n",
-      "T00 ERR ... 2023-8-25 5:27:21 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2023-9-1 5:25:16 Using 4 threads\r\n",
+      "T00 ERR ... 2023-9-1 5:25:16 Using native Eigen implementation, no BLAS overload \r\n",
       "T00 ERR ...  Molecule Coordinates [A] \r\n",
       "T00 ERR ...   C   +7.2498 +5.9987 +6.9816\r\n",
       "T00 ERR ...   C   +8.3941 +5.2905 +7.2231\r\n",
@@ -1385,12 +1385,12 @@
       "T00 ERR ...   H   +8.6517 +4.3152 +6.8421\r\n",
       "T00 ERR ...   H   +8.6666 +8.2851 +8.9679\r\n",
       "T00 ERR ...   H   +6.4528 +7.9674 +7.5999\r\n",
-      "T00 ERR ... 2023-8-25 5:27:21 Loaded DFT Basis Set 3-21G with 57 functions\r\n",
-      "T00 ERR ... 2023-8-25 5:27:21 Loaded AUX Basis Set aux-def2-svp with 310 functions\r\n",
-      "T00 ERR ... 2023-8-25 5:27:21 Total number of electrons: 44\r\n",
-      "T00 ERR ... 2023-8-25 5:27:21 Smallest value of AOOverlap matrix is 0.00446806\r\n",
-      "T00 ERR ... 2023-8-25 5:27:21 Removed 0 basisfunction from inverse overlap matrix\r\n",
-      "T00 ERR ... 2023-8-25 5:27:21 Convergence Options:\r\n",
+      "T00 ERR ... 2023-9-1 5:25:16 Loaded DFT Basis Set 3-21G with 57 functions\r\n",
+      "T00 ERR ... 2023-9-1 5:25:16 Loaded AUX Basis Set aux-def2-svp with 310 functions\r\n",
+      "T00 ERR ... 2023-9-1 5:25:16 Total number of electrons: 44\r\n",
+      "T00 ERR ... 2023-9-1 5:25:16 Smallest value of AOOverlap matrix is 0.00446806\r\n",
+      "T00 ERR ... 2023-9-1 5:25:16 Removed 0 basisfunction from inverse overlap matrix\r\n",
+      "T00 ERR ... 2023-9-1 5:25:16 Convergence Options:\r\n",
       "T00 ERR ... \t\t Delta E [Ha]: 1e-07\r\n",
       "T00 ERR ... \t\t DIIS max error: 1e-07\r\n",
       "T00 ERR ... \t\t DIIS histlength: 20\r\n",
@@ -1400,97 +1400,97 @@
       "T00 ERR ... \t\t Levelshift[Ha]: 0\r\n",
       "T00 ERR ... \t\t Levelshift end: 0.2\r\n",
       "T00 ERR ... \t\t Mixing Parameter alpha: 0.7\r\n",
-      "T00 ERR ... 2023-8-25 5:27:21 Setup invariant parts of Electron Repulsion integrals \r\n",
-      "T00 ERR ... 2023-8-25 5:27:21 Constructed independent particle hamiltonian \r\n",
-      "T00 ERR ... 2023-8-25 5:27:21 Nuclear Repulsion Energy is 206.268375\r\n",
-      "T00 ERR ... 2023-8-25 5:27:21 Using hybrid functional with alpha=0.25\r\n",
-      "T00 ERR ... 2023-8-25 5:27:21 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
-      "T00 ERR ... 2023-8-25 5:27:21 Setup Initial Guess using: atom\r\n",
-      "T00 ERR ... 2023-8-25 5:27:21 Calculating atom density for Cadding at \r\n",
+      "T00 ERR ... 2023-9-1 5:25:17 Setup invariant parts of Electron Repulsion integrals \r\n",
+      "T00 ERR ... 2023-9-1 5:25:17 Constructed independent particle hamiltonian \r\n",
+      "T00 ERR ... 2023-9-1 5:25:17 Nuclear Repulsion Energy is 206.268375\r\n",
+      "T00 ERR ... 2023-9-1 5:25:17 Using hybrid functional with alpha=0.25\r\n",
+      "T00 ERR ... 2023-9-1 5:25:17 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
+      "T00 ERR ... 2023-9-1 5:25:17 Setup Initial Guess using: atom\r\n",
+      "T00 ERR ... 2023-9-1 5:25:17 Calculating atom density for Cadding at \r\n",
       " position\r\n",
       "\r\n",
-      "T00 ERR ... 2023-8-25 5:27:23 Calculating atom density for Sadding at \r\n",
+      "T00 ERR ... 2023-9-1 5:25:18 Calculating atom density for Sadding at \r\n",
       " position\r\n",
       "\r\n",
-      "T00 ERR ... 2023-8-25 5:27:24 Calculating atom density for Hadding at \r\n",
+      "T00 ERR ... 2023-9-1 5:25:19 Calculating atom density for Hadding at \r\n",
       " position\r\n",
       "\r\n",
-      "T00 ERR ... 2023-8-25 5:27:25 STARTING SCF cycle\r\n",
+      "T00 ERR ... 2023-9-1 5:25:20 STARTING SCF cycle\r\n",
       "T00 ERR ...  --------------------------------------------------------------------------\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:27:25 Iteration 1 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:27:25 Total Energy -550.081600252\r\n",
-      "T00 ERR ... 2023-8-25 5:27:25 DIIs error 0.200026975238\r\n",
-      "T00 ERR ... 2023-8-25 5:27:25 Delta Etot 0\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:27:25 Iteration 2 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:27:25 Total Energy -550.145805792\r\n",
-      "T00 ERR ... 2023-8-25 5:27:25 DIIs error 0.125909450063\r\n",
-      "T00 ERR ... 2023-8-25 5:27:25 Delta Etot -0.0642055404969\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:27:25 Iteration 3 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:27:26 Total Energy -550.17882103\r\n",
-      "T00 ERR ... 2023-8-25 5:27:26 DIIs error 0.0831559035579\r\n",
-      "T00 ERR ... 2023-8-25 5:27:26 Delta Etot -0.0330152381948\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:27:26 Iteration 4 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:27:26 Total Energy -550.244109338\r\n",
-      "T00 ERR ... 2023-8-25 5:27:26 DIIs error 0.0176318536782\r\n",
-      "T00 ERR ... 2023-8-25 5:27:26 Delta Etot -0.0652883080891\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:27:26 Iteration 5 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:27:26 Total Energy -550.244947894\r\n",
-      "T00 ERR ... 2023-8-25 5:27:26 DIIs error 0.014988914191\r\n",
-      "T00 ERR ... 2023-8-25 5:27:26 Delta Etot -0.000838555585233\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:27:26 Iteration 6 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:27:27 Total Energy -550.247082976\r\n",
-      "T00 ERR ... 2023-8-25 5:27:27 DIIs error 0.00309252747698\r\n",
-      "T00 ERR ... 2023-8-25 5:27:27 Delta Etot -0.00213508168372\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:27:27 Iteration 7 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:27:27 Total Energy -550.246906584\r\n",
-      "T00 ERR ... 2023-8-25 5:27:27 DIIs error 0.00444659224038\r\n",
-      "T00 ERR ... 2023-8-25 5:27:27 Delta Etot 0.000176391450623\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:27:27 Iteration 8 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:27:27 Total Energy -550.247215354\r\n",
-      "T00 ERR ... 2023-8-25 5:27:27 DIIs error 0.000901969583993\r\n",
-      "T00 ERR ... 2023-8-25 5:27:27 Delta Etot -0.000308769829644\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:27:28 Iteration 9 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:27:28 Total Energy -550.247224135\r\n",
-      "T00 ERR ... 2023-8-25 5:27:28 DIIs error 1.66359412069e-05\r\n",
-      "T00 ERR ... 2023-8-25 5:27:28 Delta Etot -8.78082391864e-06\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:27:28 Iteration 10 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:27:28 Total Energy -550.247224137\r\n",
-      "T00 ERR ... 2023-8-25 5:27:28 DIIs error 7.44816655978e-06\r\n",
-      "T00 ERR ... 2023-8-25 5:27:28 Delta Etot -2.13935891225e-09\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:27:28 Iteration 11 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:27:29 Total Energy -550.247224137\r\n",
-      "T00 ERR ... 2023-8-25 5:27:29 DIIs error 4.09973586985e-06\r\n",
-      "T00 ERR ... 2023-8-25 5:27:29 Delta Etot -3.85398379876e-10\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:27:29 Iteration 12 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:27:29 Total Energy -550.247224138\r\n",
-      "T00 ERR ... 2023-8-25 5:27:29 DIIs error 3.57983849273e-07\r\n",
-      "T00 ERR ... 2023-8-25 5:27:29 Delta Etot -1.75987224793e-10\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:27:29 Iteration 13 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:27:29 Total Energy -550.247224138\r\n",
-      "T00 ERR ... 2023-8-25 5:27:29 DIIs error 3.53011653732e-07\r\n",
-      "T00 ERR ... 2023-8-25 5:27:29 Delta Etot -1.36424205266e-12\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:27:29 Iteration 14 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:27:30 Total Energy -550.247224138\r\n",
-      "T00 ERR ... 2023-8-25 5:27:30 DIIs error 1.91539311192e-08\r\n",
-      "T00 ERR ... 2023-8-25 5:27:30 Delta Etot -2.27373675443e-12\r\n",
-      "T00 ERR ... 2023-8-25 5:27:30 Total Energy has converged to -2.27373675e-12[Ha] after 14 iterations. DIIS error is converged up to 1.91539311e-08\r\n",
-      "T00 ERR ... 2023-8-25 5:27:30 Final Single Point Energy -550.247224138 Ha\r\n",
-      "T00 ERR ... 2023-8-25 5:27:30 Final Local Exc contribution -36.7123112404 Ha\r\n",
-      "T00 ERR ... 2023-8-25 5:27:30 Final Non Local Ex contribution -11.544596585 Ha\r\n",
+      "T00 ERR ... 2023-9-1 5:25:20 Iteration 1 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:25:20 Total Energy -550.081600252\r\n",
+      "T00 ERR ... 2023-9-1 5:25:20 DIIs error 0.200026975238\r\n",
+      "T00 ERR ... 2023-9-1 5:25:20 Delta Etot 0\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:25:20 Iteration 2 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:25:20 Total Energy -550.145805792\r\n",
+      "T00 ERR ... 2023-9-1 5:25:20 DIIs error 0.125909450063\r\n",
+      "T00 ERR ... 2023-9-1 5:25:20 Delta Etot -0.064205540496\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:25:20 Iteration 3 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:25:21 Total Energy -550.17882103\r\n",
+      "T00 ERR ... 2023-9-1 5:25:21 DIIs error 0.0831559035579\r\n",
+      "T00 ERR ... 2023-9-1 5:25:21 Delta Etot -0.0330152381966\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:25:21 Iteration 4 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:25:21 Total Energy -550.244109338\r\n",
+      "T00 ERR ... 2023-9-1 5:25:21 DIIs error 0.0176318536782\r\n",
+      "T00 ERR ... 2023-9-1 5:25:21 Delta Etot -0.0652883080888\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:25:21 Iteration 5 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:25:21 Total Energy -550.244947894\r\n",
+      "T00 ERR ... 2023-9-1 5:25:21 DIIs error 0.014988914191\r\n",
+      "T00 ERR ... 2023-9-1 5:25:21 Delta Etot -0.000838555586029\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:25:21 Iteration 6 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:25:22 Total Energy -550.247082976\r\n",
+      "T00 ERR ... 2023-9-1 5:25:22 DIIs error 0.0030925274771\r\n",
+      "T00 ERR ... 2023-9-1 5:25:22 Delta Etot -0.00213508168349\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:25:22 Iteration 7 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:25:22 Total Energy -550.246906584\r\n",
+      "T00 ERR ... 2023-9-1 5:25:22 DIIs error 0.00444659224046\r\n",
+      "T00 ERR ... 2023-9-1 5:25:22 Delta Etot 0.000176391451419\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:25:22 Iteration 8 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:25:22 Total Energy -550.247215354\r\n",
+      "T00 ERR ... 2023-9-1 5:25:22 DIIs error 0.000901969580363\r\n",
+      "T00 ERR ... 2023-9-1 5:25:22 Delta Etot -0.000308769828507\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:25:22 Iteration 9 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:25:23 Total Energy -550.247224135\r\n",
+      "T00 ERR ... 2023-9-1 5:25:23 DIIs error 1.66359411704e-05\r\n",
+      "T00 ERR ... 2023-9-1 5:25:23 Delta Etot -8.78082369127e-06\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:25:23 Iteration 10 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:25:23 Total Energy -550.247224137\r\n",
+      "T00 ERR ... 2023-9-1 5:25:23 DIIs error 7.44816652546e-06\r\n",
+      "T00 ERR ... 2023-9-1 5:25:23 Delta Etot -2.14004103327e-09\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:25:23 Iteration 11 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:25:23 Total Energy -550.247224137\r\n",
+      "T00 ERR ... 2023-9-1 5:25:23 DIIs error 4.09973586802e-06\r\n",
+      "T00 ERR ... 2023-9-1 5:25:23 Delta Etot -3.85171006201e-10\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:25:23 Iteration 12 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:25:24 Total Energy -550.247224138\r\n",
+      "T00 ERR ... 2023-9-1 5:25:24 DIIs error 3.57983850323e-07\r\n",
+      "T00 ERR ... 2023-9-1 5:25:24 Delta Etot -1.75987224793e-10\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:25:24 Iteration 13 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:25:24 Total Energy -550.247224138\r\n",
+      "T00 ERR ... 2023-9-1 5:25:24 DIIs error 3.53011651724e-07\r\n",
+      "T00 ERR ... 2023-9-1 5:25:24 Delta Etot -2.38742359215e-12\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:25:24 Iteration 14 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:25:24 Total Energy -550.247224138\r\n",
+      "T00 ERR ... 2023-9-1 5:25:24 DIIs error 1.91539334861e-08\r\n",
+      "T00 ERR ... 2023-9-1 5:25:24 Delta Etot -1.93267624127e-12\r\n",
+      "T00 ERR ... 2023-9-1 5:25:24 Total Energy has converged to -1.93267624e-12[Ha] after 14 iterations. DIIS error is converged up to 1.91539335e-08\r\n",
+      "T00 ERR ... 2023-9-1 5:25:24 Final Single Point Energy -550.247224138 Ha\r\n",
+      "T00 ERR ... 2023-9-1 5:25:24 Final Local Exc contribution -36.7123112404 Ha\r\n",
+      "T00 ERR ... 2023-9-1 5:25:24 Final Non Local Ex contribution -11.544596585 Ha\r\n",
       "T00 ERR ...   Orbital energies: \r\n",
       "T00 ERR ...   index occupation energy(Hartree) \r\n",
       "T00 ERR ...      0      2   -88.9735977642\r\n",
@@ -1550,17 +1550,17 @@
       "T00 ERR ...     54      0   +1.6255476375\r\n",
       "T00 ERR ...     55      0   +1.8645718795\r\n",
       "T00 ERR ...     56      0   +1.9753651815\r\n",
-      "T00 ERR ... 2023-8-25 5:27:30 Electric Dipole is[e*bohr]:\r\n",
+      "T00 ERR ... 2023-9-1 5:25:24 Electric Dipole is[e*bohr]:\r\n",
       "\t\t dx=-0.198030594211\r\n",
-      "\t\t dy=0.0453257610922\r\n",
-      "\t\t dz=-0.0833289023722\r\n",
+      "\t\t dy=0.0453257610923\r\n",
+      "\t\t dz=-0.0833289023723\r\n",
       "T00 ERR ... Writing result to temp.orb\r\n",
-      "T00 ERR ... 2023-8-25 5:27:30 DFT calculation took 8.457373948 seconds.\r\n",
-      "T00 ERR ... 2023-8-25 5:27:30 RPA level range [0:56]\r\n",
-      "T00 ERR ... 2023-8-25 5:27:30 GW  level range [0:56]\r\n",
-      "T00 ERR ... 2023-8-25 5:27:30 BSE level range occ[0:21]  virt[22:56]\r\n",
+      "T00 ERR ... 2023-9-1 5:25:24 DFT calculation took 7.911919285 seconds.\r\n",
+      "T00 ERR ... 2023-9-1 5:25:24 RPA level range [0:56]\r\n",
+      "T00 ERR ... 2023-9-1 5:25:24 GW  level range [0:56]\r\n",
+      "T00 ERR ... 2023-9-1 5:25:24 BSE level range occ[0:21]  virt[22:56]\r\n",
       "T00 ERR ...  BSE type: full\r\n",
-      "T00 ERR ... 2023-8-25 5:27:30 BSE Hamiltonian has size 1540x1540\r\n",
+      "T00 ERR ... 2023-9-1 5:25:24 BSE Hamiltonian has size 1540x1540\r\n",
       "T00 ERR ...  BSE without Hqp offdiagonal elements\r\n",
       "T00 ERR ...  Running GW as: G0W0\r\n",
       "T00 ERR ...  qp_sc_limit [Hartree]: 1e-05\r\n",
@@ -1575,9 +1575,9 @@
       "T00 ERR ...  QP solver: grid\r\n",
       "T00 ERR ...  QP grid steps: 1001\r\n",
       "T00 ERR ...  QP grid spacing: 0.001\r\n",
-      "T00 ERR ... 2023-8-25 5:27:30 Using 4 threads\r\n",
-      "T00 ERR ... 2023-8-25 5:27:30 Using native Eigen implementation, no BLAS overload \r\n",
-      "T00 ERR ... 2023-8-25 5:27:30 Molecule Coordinates [A] \r\n",
+      "T00 ERR ... 2023-9-1 5:25:24 Using 4 threads\r\n",
+      "T00 ERR ... 2023-9-1 5:25:24 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2023-9-1 5:25:24 Molecule Coordinates [A] \r\n",
       "T00 ERR ...     0    C   7.2498 5.9987 6.9816\r\n",
       "T00 ERR ...     1    C   8.3941 5.2905 7.2231\r\n",
       "T00 ERR ...     2    S   9.4238 6.1259 8.2255\r\n",
@@ -1587,20 +1587,20 @@
       "T00 ERR ...     6    H   8.6517 4.3152 6.8421\r\n",
       "T00 ERR ...     7    H   8.6666 8.2851 8.9679\r\n",
       "T00 ERR ...     8    H   6.4528 7.9674 7.5999\r\n",
-      "T00 ERR ... 2023-8-25 5:27:30 DFT data was created by xtp\r\n",
-      "T00 ERR ... 2023-8-25 5:27:30 Loaded DFT Basis Set 3-21G\r\n",
-      "T00 ERR ... 2023-8-25 5:27:30 Filled DFT Basis of size 57\r\n",
-      "T00 ERR ... 2023-8-25 5:27:30 Loaded Auxbasis Set aux-def2-svp\r\n",
-      "T00 ERR ... 2023-8-25 5:27:30 Filled Auxbasis of size 310\r\n",
-      "T00 ERR ... 2023-8-25 5:27:30 Calculating Mmn_beta (3-center-repulsion x orbitals)  \r\n",
-      "T00 ERR ... 2023-8-25 5:27:30 Calculated Mmn_beta (3-center-repulsion x orbitals)  \r\n",
-      "T00 ERR ... 2023-8-25 5:27:30 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH\r\n",
-      "T00 ERR ... 2023-8-25 5:27:30 Set hybrid exchange factor: 0.25\r\n",
-      "T00 ERR ... 2023-8-25 5:27:30 Calculated exchange-correlation expectation values \r\n",
-      "T00 ERR ... 2023-8-25 5:27:30 Calculated Hartree exchange contribution\r\n",
-      "T00 ERR ... 2023-8-25 5:27:30 Scissor shifting DFT energies by: 0 Hrt\r\n",
-      "T00 ERR ... 2023-8-25 5:27:32 Not converged PQP states are:0\r\n",
-      "T00 ERR ... 2023-8-25 5:27:32 Increase the grid search interval\r\n",
+      "T00 ERR ... 2023-9-1 5:25:24 DFT data was created by xtp\r\n",
+      "T00 ERR ... 2023-9-1 5:25:24 Loaded DFT Basis Set 3-21G\r\n",
+      "T00 ERR ... 2023-9-1 5:25:24 Filled DFT Basis of size 57\r\n",
+      "T00 ERR ... 2023-9-1 5:25:24 Loaded Auxbasis Set aux-def2-svp\r\n",
+      "T00 ERR ... 2023-9-1 5:25:24 Filled Auxbasis of size 310\r\n",
+      "T00 ERR ... 2023-9-1 5:25:24 Calculating Mmn_beta (3-center-repulsion x orbitals)  \r\n",
+      "T00 ERR ... 2023-9-1 5:25:25 Calculated Mmn_beta (3-center-repulsion x orbitals)  \r\n",
+      "T00 ERR ... 2023-9-1 5:25:25 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH\r\n",
+      "T00 ERR ... 2023-9-1 5:25:25 Set hybrid exchange factor: 0.25\r\n",
+      "T00 ERR ... 2023-9-1 5:25:25 Calculated exchange-correlation expectation values \r\n",
+      "T00 ERR ... 2023-9-1 5:25:25 Calculated Hartree exchange contribution\r\n",
+      "T00 ERR ... 2023-9-1 5:25:25 Scissor shifting DFT energies by: 0 Hrt\r\n",
+      "T00 ERR ... 2023-9-1 5:25:27 Not converged PQP states are:0\r\n",
+      "T00 ERR ... 2023-9-1 5:25:27 Increase the grid search interval\r\n",
       "T00 ERR ...   ====== Perturbative quasiparticle energies (Hartree) ====== \r\n",
       "T00 ERR ...    DeltaHLGap = +0.166439 Hartree\r\n",
       "T00 ERR ...   Level =    0 DFT = -88.9736 VXC = -4.8359 S-X = -7.2740 S-C = -9.1023 GWA = -100.5140\r\n",
@@ -1660,8 +1660,8 @@
       "T00 ERR ...   Level =   54 DFT = +1.6255 VXC = -0.3926 S-X = -0.1272 S-C = -0.0030 GWA = +1.8879\r\n",
       "T00 ERR ...   Level =   55 DFT = +1.8646 VXC = -0.3876 S-X = -0.1147 S-C = +0.0032 GWA = +2.1406\r\n",
       "T00 ERR ...   Level =   56 DFT = +1.9754 VXC = -0.3803 S-X = -0.1060 S-C = -0.0467 GWA = +2.2030\r\n",
-      "T00 ERR ... 2023-8-25 5:27:32 Calculated offdiagonal part of Sigma  \r\n",
-      "T00 ERR ... 2023-8-25 5:27:32 Full quasiparticle Hamiltonian  \r\n",
+      "T00 ERR ... 2023-9-1 5:25:27 Calculated offdiagonal part of Sigma  \r\n",
+      "T00 ERR ... 2023-9-1 5:25:27 Full quasiparticle Hamiltonian  \r\n",
       "T00 ERR ...   ====== Diagonalized quasiparticle energies (Hartree) ====== \r\n",
       "T00 ERR ...   Level =    0 PQP = -100.514041 DQP = -100.514070 \r\n",
       "T00 ERR ...   Level =    1 PQP = -10.514945 DQP = -10.515280 \r\n",
@@ -1720,34 +1720,34 @@
       "T00 ERR ...   Level =   54 PQP = +1.887856 DQP = +1.948671 \r\n",
       "T00 ERR ...   Level =   55 PQP = +2.140569 DQP = +2.151560 \r\n",
       "T00 ERR ...   Level =   56 PQP = +2.202959 DQP = +2.219519 \r\n",
-      "T00 ERR ... 2023-8-25 5:27:32 Diagonalized QP Hamiltonian  \r\n",
-      "T00 ERR ... 2023-8-25 5:27:32 GW calculation took 2.004811604 seconds.\r\n",
-      "T00 ERR ... 2023-8-25 5:27:32 Setup Full triplet hamiltonian \r\n",
-      "T00 ERR ... 2023-8-25 5:27:32 Davidson Solver using 4 threads.\r\n",
-      "T00 ERR ... 2023-8-25 5:27:32 Tolerance : 0.0001\r\n",
-      "T00 ERR ... 2023-8-25 5:27:32 DPR Correction\r\n",
-      "T00 ERR ... 2023-8-25 5:27:32 Matrix size : 1540x1540\r\n",
-      "T00 ERR ... 2023-8-25 5:27:32 iter\tSearch Space\tNorm\r\n",
-      "T00 ERR ... 2023-8-25 5:27:33    0          200 \t 7.58e-02 \t  0.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:27:34    1          310 \t 1.05e-02 \t  0.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:27:36    2          420 \t 7.07e-04 \t 47.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:27:39    3          479 \t 5.76e-05 \t 100.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:27:39 Davidson converged after 3 iterations.\r\n",
-      "T00 ERR ... 2023-8-25 5:27:39-----------------------------------\r\n",
-      "T00 ERR ... 2023-8-25 5:27:39- Davidson ran for 6.556653519secs.\r\n",
-      "T00 ERR ... 2023-8-25 5:27:39-----------------------------------\r\n",
-      "T00 ERR ... 2023-8-25 5:27:39 Solved BSE for triplets \r\n",
+      "T00 ERR ... 2023-9-1 5:25:27 Diagonalized QP Hamiltonian  \r\n",
+      "T00 ERR ... 2023-9-1 5:25:27 GW calculation took 2.083322711 seconds.\r\n",
+      "T00 ERR ... 2023-9-1 5:25:27 Setup Full triplet hamiltonian \r\n",
+      "T00 ERR ... 2023-9-1 5:25:27 Davidson Solver using 4 threads.\r\n",
+      "T00 ERR ... 2023-9-1 5:25:27 Tolerance : 0.0001\r\n",
+      "T00 ERR ... 2023-9-1 5:25:27 DPR Correction\r\n",
+      "T00 ERR ... 2023-9-1 5:25:27 Matrix size : 1540x1540\r\n",
+      "T00 ERR ... 2023-9-1 5:25:27 iter\tSearch Space\tNorm\r\n",
+      "T00 ERR ... 2023-9-1 5:25:27    0          200 \t 7.58e-02 \t  0.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:25:29    1          310 \t 1.05e-02 \t  0.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:25:31    2          420 \t 7.07e-04 \t 47.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:25:34    3          479 \t 5.76e-05 \t 100.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:25:34 Davidson converged after 3 iterations.\r\n",
+      "T00 ERR ... 2023-9-1 5:25:34-----------------------------------\r\n",
+      "T00 ERR ... 2023-9-1 5:25:34- Davidson ran for 6.811628661secs.\r\n",
+      "T00 ERR ... 2023-9-1 5:25:34-----------------------------------\r\n",
+      "T00 ERR ... 2023-9-1 5:25:34 Solved BSE for triplets \r\n",
       "T00 ERR ...   ====== triplet energies (eV) ====== \r\n",
-      "T00 ERR ...   T =    1 Omega = +3.800521430792 eV  lamdba = +326.27 nm <FT> = +12.4571 <K_d> = -8.6566\r\n",
+      "T00 ERR ...   T =    1 Omega = +3.800521430791 eV  lamdba = +326.27 nm <FT> = +12.4571 <K_d> = -8.6566\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+0    : 94.9%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =    2 Omega = +4.694966966170 eV  lamdba = +264.11 nm <FT> = +12.1025 <K_d> = -7.4075\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+0    : 94.7%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =    3 Omega = +6.074096141470 eV  lamdba = +204.15 nm <FT> = +14.0290 <K_d> = -7.9549\r\n",
+      "T00 ERR ...   T =    3 Omega = +6.074096141469 eV  lamdba = +204.15 nm <FT> = +14.0290 <K_d> = -7.9549\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+2    : 85.7%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =    4 Omega = +6.651175902910 eV  lamdba = +186.43 nm <FT> = +14.1721 <K_d> = -7.5209\r\n",
+      "T00 ERR ...   T =    4 Omega = +6.651175902909 eV  lamdba = +186.43 nm <FT> = +14.1721 <K_d> = -7.5209\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+2    : 93.6%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =    5 Omega = +7.119113565350 eV  lamdba = +174.18 nm <FT> = +13.8290 <K_d> = -6.7099\r\n",
@@ -1765,7 +1765,7 @@
       "T00 ERR ...   T =    9 Omega = +8.709150954950 eV  lamdba = +142.38 nm <FT> = +15.7033 <K_d> = -6.9942\r\n",
       "T00 ERR ...            HOMO-5   -> LUMO+0    : 89.9%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   10 Omega = +8.808130418323 eV  lamdba = +140.78 nm <FT> = +15.2710 <K_d> = -6.4628\r\n",
+      "T00 ERR ...   T =   10 Omega = +8.808130418322 eV  lamdba = +140.78 nm <FT> = +15.2710 <K_d> = -6.4628\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+4    : 59.4%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   11 Omega = +8.861820701809 eV  lamdba = +139.93 nm <FT> = +15.7347 <K_d> = -6.8729\r\n",
@@ -1789,7 +1789,7 @@
       "T00 ERR ...   T =   17 Omega = +9.949243156791 eV  lamdba = +124.63 nm <FT> = +16.2195 <K_d> = -6.2702\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+5    : 85.3%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   18 Omega = +10.372249697089 eV  lamdba = +119.55 nm <FT> = +16.6600 <K_d> = -6.2877\r\n",
+      "T00 ERR ...   T =   18 Omega = +10.372249697088 eV  lamdba = +119.55 nm <FT> = +16.6600 <K_d> = -6.2877\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+2    : 76.5%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   19 Omega = +10.741780841210 eV  lamdba = +115.44 nm <FT> = +17.3684 <K_d> = -6.6266\r\n",
@@ -1802,18 +1802,18 @@
       "T00 ERR ...   T =   22 Omega = +10.871821171512 eV  lamdba = +114.06 nm <FT> = +18.8968 <K_d> = -8.0250\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+4    : 54.2%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   23 Omega = +10.941563572003 eV  lamdba = +113.33 nm <FT> = +17.8090 <K_d> = -6.8674\r\n",
+      "T00 ERR ...   T =   23 Omega = +10.941563572002 eV  lamdba = +113.33 nm <FT> = +17.8090 <K_d> = -6.8674\r\n",
       "T00 ERR ...            HOMO-5   -> LUMO+2    : 92.2%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   24 Omega = +10.955429010708 eV  lamdba = +113.19 nm <FT> = +17.2538 <K_d> = -6.2984\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   25 Omega = +11.145405777979 eV  lamdba = +111.26 nm <FT> = +18.4633 <K_d> = -7.3179\r\n",
+      "T00 ERR ...   T =   25 Omega = +11.145405777978 eV  lamdba = +111.26 nm <FT> = +18.4633 <K_d> = -7.3179\r\n",
       "T00 ERR ...            HOMO-4   -> LUMO+2    : 80.3%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   26 Omega = +11.282093256350 eV  lamdba = +109.91 nm <FT> = +17.7995 <K_d> = -6.5174\r\n",
       "T00 ERR ...            HOMO-5   -> LUMO+1    : 75.3%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   27 Omega = +11.453990337267 eV  lamdba = +108.26 nm <FT> = +17.1892 <K_d> = -5.7352\r\n",
+      "T00 ERR ...   T =   27 Omega = +11.453990337266 eV  lamdba = +108.26 nm <FT> = +17.1892 <K_d> = -5.7352\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   28 Omega = +11.466213322394 eV  lamdba = +108.14 nm <FT> = +18.8876 <K_d> = -7.4213\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+3    : 57.7%\r\n",
@@ -1822,19 +1822,19 @@
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   30 Omega = +11.691983352295 eV  lamdba = +106.06 nm <FT> = +18.9088 <K_d> = -7.2168\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   31 Omega = +11.775134576848 eV  lamdba = +105.31 nm <FT> = +17.3378 <K_d> = -5.5627\r\n",
+      "T00 ERR ...   T =   31 Omega = +11.775134576847 eV  lamdba = +105.31 nm <FT> = +17.3378 <K_d> = -5.5627\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+7    : 82.6%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   32 Omega = +11.931979773920 eV  lamdba = +103.92 nm <FT> = +20.3555 <K_d> = -8.4235\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   33 Omega = +12.071742757957 eV  lamdba = +102.72 nm <FT> = +20.1423 <K_d> = -8.0706\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   34 Omega = +12.197608808939 eV  lamdba = +101.66 nm <FT> = +19.0738 <K_d> = -6.8762\r\n",
+      "T00 ERR ...   T =   34 Omega = +12.197608808938 eV  lamdba = +101.66 nm <FT> = +19.0738 <K_d> = -6.8762\r\n",
       "T00 ERR ...            HOMO-6   -> LUMO+2    : 71.1%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   35 Omega = +12.203319981638 eV  lamdba = +101.61 nm <FT> = +19.7412 <K_d> = -7.5378\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   36 Omega = +12.569565764215 eV  lamdba = +98.65 nm <FT> = +19.4324 <K_d> = -6.8629\r\n",
+      "T00 ERR ...   T =   36 Omega = +12.569565764216 eV  lamdba = +98.65 nm <FT> = +19.4324 <K_d> = -6.8629\r\n",
       "T00 ERR ...            HOMO-6   -> LUMO+1    : 68.7%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   37 Omega = +12.665145910551 eV  lamdba = +97.91 nm <FT> = +19.4992 <K_d> = -6.8341\r\n",
@@ -1848,7 +1848,7 @@
       "T00 ERR ...   T =   40 Omega = +13.102947112629 eV  lamdba = +94.64 nm <FT> = +19.2979 <K_d> = -6.1950\r\n",
       "T00 ERR ...            HOMO-5   -> LUMO+3    : 52.5%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   41 Omega = +13.193096834033 eV  lamdba = +93.99 nm <FT> = +20.5828 <K_d> = -7.3897\r\n",
+      "T00 ERR ...   T =   41 Omega = +13.193096834034 eV  lamdba = +93.99 nm <FT> = +20.5828 <K_d> = -7.3897\r\n",
       "T00 ERR ...            HOMO-4   -> LUMO+4    : 60.6%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   42 Omega = +13.416005950061 eV  lamdba = +92.43 nm <FT> = +19.6982 <K_d> = -6.2822\r\n",
@@ -1874,7 +1874,7 @@
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   49 Omega = +14.229822331260 eV  lamdba = +87.14 nm <FT> = +20.8462 <K_d> = -6.6164\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   50 Omega = +14.352398675231 eV  lamdba = +86.40 nm <FT> = +20.1582 <K_d> = -5.8058\r\n",
+      "T00 ERR ...   T =   50 Omega = +14.352398675232 eV  lamdba = +86.40 nm <FT> = +20.1582 <K_d> = -5.8058\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   51 Omega = +14.626321544760 eV  lamdba = +84.78 nm <FT> = +20.3931 <K_d> = -5.7668\r\n",
       "T00 ERR ...            HOMO-5   -> LUMO+5    : 87.4%\r\n",
@@ -1885,21 +1885,21 @@
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   54 Omega = +14.797809421462 eV  lamdba = +83.80 nm <FT> = +21.2423 <K_d> = -6.4445\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   55 Omega = +14.977989879892 eV  lamdba = +82.79 nm <FT> = +21.3991 <K_d> = -6.4211\r\n",
+      "T00 ERR ...   T =   55 Omega = +14.977989879890 eV  lamdba = +82.79 nm <FT> = +21.3991 <K_d> = -6.4211\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+9    : 91.0%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   56 Omega = +15.033548768186 eV  lamdba = +82.48 nm <FT> = +21.7466 <K_d> = -6.7131\r\n",
+      "T00 ERR ...   T =   56 Omega = +15.033548768185 eV  lamdba = +82.48 nm <FT> = +21.7466 <K_d> = -6.7131\r\n",
       "T00 ERR ...            HOMO-7   -> LUMO+2    : 89.7%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   57 Omega = +15.218372685490 eV  lamdba = +81.48 nm <FT> = +21.1969 <K_d> = -5.9785\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   58 Omega = +15.285725753537 eV  lamdba = +81.12 nm <FT> = +21.4282 <K_d> = -6.1425\r\n",
+      "T00 ERR ...   T =   58 Omega = +15.285725753536 eV  lamdba = +81.12 nm <FT> = +21.4282 <K_d> = -6.1425\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+9    : 62.6%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   59 Omega = +15.501427404868 eV  lamdba = +79.99 nm <FT> = +22.1254 <K_d> = -6.6240\r\n",
       "T00 ERR ...            HOMO-7   -> LUMO+1    : 64.6%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   60 Omega = +15.528998248809 eV  lamdba = +79.85 nm <FT> = +21.1314 <K_d> = -5.6024\r\n",
+      "T00 ERR ...   T =   60 Omega = +15.528998248810 eV  lamdba = +79.85 nm <FT> = +21.1314 <K_d> = -5.6024\r\n",
       "T00 ERR ...            HOMO-5   -> LUMO+6    : 72.4%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   61 Omega = +15.663952593306 eV  lamdba = +79.16 nm <FT> = +21.7980 <K_d> = -6.1341\r\n",
@@ -1908,19 +1908,19 @@
       "T00 ERR ...   T =   62 Omega = +15.742997432177 eV  lamdba = +78.77 nm <FT> = +21.7923 <K_d> = -6.0493\r\n",
       "T00 ERR ...            HOMO-4   -> LUMO+7    : 54.7%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   63 Omega = +15.764371834033 eV  lamdba = +78.66 nm <FT> = +21.8317 <K_d> = -6.0673\r\n",
+      "T00 ERR ...   T =   63 Omega = +15.764371834032 eV  lamdba = +78.66 nm <FT> = +21.8317 <K_d> = -6.0673\r\n",
       "T00 ERR ...            HOMO-3   -> LUMO+7    : 59.6%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   64 Omega = +15.895014330042 eV  lamdba = +78.01 nm <FT> = +22.8397 <K_d> = -6.9447\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+8    : 88.0%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   65 Omega = +15.969211519635 eV  lamdba = +77.65 nm <FT> = +22.6676 <K_d> = -6.6984\r\n",
+      "T00 ERR ...   T =   65 Omega = +15.969211519634 eV  lamdba = +77.65 nm <FT> = +22.6676 <K_d> = -6.6984\r\n",
       "T00 ERR ...            HOMO-9   -> LUMO+2    : 65.8%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   66 Omega = +16.213130126459 eV  lamdba = +76.48 nm <FT> = +22.9353 <K_d> = -6.7222\r\n",
       "T00 ERR ...            HOMO-8   -> LUMO+2    : 88.1%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   67 Omega = +16.343398782913 eV  lamdba = +75.87 nm <FT> = +22.5044 <K_d> = -6.1610\r\n",
+      "T00 ERR ...   T =   67 Omega = +16.343398782912 eV  lamdba = +75.87 nm <FT> = +22.5044 <K_d> = -6.1610\r\n",
       "T00 ERR ...            HOMO-6   -> LUMO+7    : 63.1%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   68 Omega = +16.371486940924 eV  lamdba = +75.74 nm <FT> = +23.0796 <K_d> = -6.7081\r\n",
@@ -1929,16 +1929,16 @@
       "T00 ERR ...   T =   69 Omega = +16.587978914076 eV  lamdba = +74.75 nm <FT> = +22.1840 <K_d> = -5.5961\r\n",
       "T00 ERR ...            HOMO-6   -> LUMO+6    : 63.4%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   70 Omega = +16.608064052571 eV  lamdba = +74.66 nm <FT> = +24.1053 <K_d> = -7.4973\r\n",
+      "T00 ERR ...   T =   70 Omega = +16.608064052572 eV  lamdba = +74.66 nm <FT> = +24.1053 <K_d> = -7.4973\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+10   : 79.2%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   71 Omega = +16.624358781249 eV  lamdba = +74.59 nm <FT> = +23.1231 <K_d> = -6.4988\r\n",
       "T00 ERR ...            HOMO-8   -> LUMO+1    : 87.2%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   72 Omega = +17.063848558633 eV  lamdba = +72.67 nm <FT> = +24.0548 <K_d> = -6.9910\r\n",
+      "T00 ERR ...   T =   72 Omega = +17.063848558634 eV  lamdba = +72.67 nm <FT> = +24.0548 <K_d> = -6.9910\r\n",
       "T00 ERR ...            HOMO-5   -> LUMO+8    : 54.0%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   73 Omega = +17.081968649522 eV  lamdba = +72.59 nm <FT> = +23.6659 <K_d> = -6.5839\r\n",
+      "T00 ERR ...   T =   73 Omega = +17.081968649521 eV  lamdba = +72.59 nm <FT> = +23.6659 <K_d> = -6.5839\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+10   : 94.5%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   74 Omega = +17.140387510643 eV  lamdba = +72.34 nm <FT> = +23.6413 <K_d> = -6.5010\r\n",
@@ -1959,18 +1959,18 @@
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   80 Omega = +18.038841468613 eV  lamdba = +68.74 nm <FT> = +24.3755 <K_d> = -6.3366\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   81 Omega = +18.110269417835 eV  lamdba = +68.47 nm <FT> = +24.3473 <K_d> = -6.2370\r\n",
+      "T00 ERR ...   T =   81 Omega = +18.110269417836 eV  lamdba = +68.47 nm <FT> = +24.3473 <K_d> = -6.2370\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+11   : 66.5%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   82 Omega = +18.191148135730 eV  lamdba = +68.17 nm <FT> = +25.1044 <K_d> = -6.9133\r\n",
+      "T00 ERR ...   T =   82 Omega = +18.191148135731 eV  lamdba = +68.17 nm <FT> = +25.1044 <K_d> = -6.9133\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+11   : 50.5%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   83 Omega = +18.198838472261 eV  lamdba = +68.14 nm <FT> = +24.4910 <K_d> = -6.2922\r\n",
+      "T00 ERR ...   T =   83 Omega = +18.198838472260 eV  lamdba = +68.14 nm <FT> = +24.4910 <K_d> = -6.2922\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+9    : 75.9%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   84 Omega = +18.201043123708 eV  lamdba = +68.13 nm <FT> = +24.4013 <K_d> = -6.2002\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   85 Omega = +18.406707434041 eV  lamdba = +67.37 nm <FT> = +25.1709 <K_d> = -6.7642\r\n",
+      "T00 ERR ...   T =   85 Omega = +18.406707434042 eV  lamdba = +67.37 nm <FT> = +25.1709 <K_d> = -6.7642\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   86 Omega = +18.445772781099 eV  lamdba = +67.22 nm <FT> = +25.0497 <K_d> = -6.6039\r\n",
       "T00 ERR ...    \r\n",
@@ -1978,28 +1978,28 @@
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   88 Omega = +18.575007133567 eV  lamdba = +66.76 nm <FT> = +24.8250 <K_d> = -6.2500\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   89 Omega = +18.646947170119 eV  lamdba = +66.50 nm <FT> = +25.4932 <K_d> = -6.8463\r\n",
+      "T00 ERR ...   T =   89 Omega = +18.646947170118 eV  lamdba = +66.50 nm <FT> = +25.4932 <K_d> = -6.8463\r\n",
       "T00 ERR ...            HOMO-11  -> LUMO+0    : 94.0%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   90 Omega = +18.988244029255 eV  lamdba = +65.30 nm <FT> = +25.0036 <K_d> = -6.0154\r\n",
+      "T00 ERR ...   T =   90 Omega = +18.988244029254 eV  lamdba = +65.30 nm <FT> = +25.0036 <K_d> = -6.0154\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   91 Omega = +19.006409130893 eV  lamdba = +65.24 nm <FT> = +25.1025 <K_d> = -6.0961\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   92 Omega = +19.012109497130 eV  lamdba = +65.22 nm <FT> = +25.7439 <K_d> = -6.7318\r\n",
+      "T00 ERR ...   T =   92 Omega = +19.012109497129 eV  lamdba = +65.22 nm <FT> = +25.7439 <K_d> = -6.7318\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   93 Omega = +19.214954330978 eV  lamdba = +64.53 nm <FT> = +25.8376 <K_d> = -6.6226\r\n",
+      "T00 ERR ...   T =   93 Omega = +19.214954330977 eV  lamdba = +64.53 nm <FT> = +25.8376 <K_d> = -6.6226\r\n",
       "T00 ERR ...            HOMO-5   -> LUMO+9    : 71.1%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   94 Omega = +19.358225650150 eV  lamdba = +64.06 nm <FT> = +25.4621 <K_d> = -6.1038\r\n",
+      "T00 ERR ...   T =   94 Omega = +19.358225650149 eV  lamdba = +64.06 nm <FT> = +25.4621 <K_d> = -6.1038\r\n",
       "T00 ERR ...            HOMO-8   -> LUMO+5    : 60.7%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   95 Omega = +19.516935149281 eV  lamdba = +63.53 nm <FT> = +26.2338 <K_d> = -6.7169\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   96 Omega = +19.559910452612 eV  lamdba = +63.39 nm <FT> = +26.2950 <K_d> = -6.7351\r\n",
+      "T00 ERR ...   T =   96 Omega = +19.559910452611 eV  lamdba = +63.39 nm <FT> = +26.2950 <K_d> = -6.7351\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   97 Omega = +19.772263980150 eV  lamdba = +62.71 nm <FT> = +25.6089 <K_d> = -5.8366\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   98 Omega = +19.848681272948 eV  lamdba = +62.47 nm <FT> = +26.8918 <K_d> = -7.0431\r\n",
+      "T00 ERR ...   T =   98 Omega = +19.848681272947 eV  lamdba = +62.47 nm <FT> = +26.8918 <K_d> = -7.0431\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+14   : 57.1%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   99 Omega = +19.860797635324 eV  lamdba = +62.43 nm <FT> = +26.1548 <K_d> = -6.2940\r\n",
@@ -2008,21 +2008,21 @@
       "T00 ERR ...   T =  100 Omega = +20.010629463152 eV  lamdba = +61.97 nm <FT> = +26.9445 <K_d> = -6.9339\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+13   : 87.7%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ... 2023-8-25 5:27:39 Setup Full singlet hamiltonian \r\n",
-      "T00 ERR ... 2023-8-25 5:27:39 Davidson Solver using 4 threads.\r\n",
-      "T00 ERR ... 2023-8-25 5:27:39 Tolerance : 0.0001\r\n",
-      "T00 ERR ... 2023-8-25 5:27:39 DPR Correction\r\n",
-      "T00 ERR ... 2023-8-25 5:27:39 Matrix size : 1540x1540\r\n",
-      "T00 ERR ... 2023-8-25 5:27:39 iter\tSearch Space\tNorm\r\n",
-      "T00 ERR ... 2023-8-25 5:27:39    0          200 \t 2.30e-01 \t  0.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:27:41    1          310 \t 1.39e-02 \t  0.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:27:43    2          420 \t 8.64e-04 \t 48.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:27:46    3          478 \t 6.21e-05 \t 100.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:27:46 Davidson converged after 3 iterations.\r\n",
-      "T00 ERR ... 2023-8-25 5:27:46-----------------------------------\r\n",
-      "T00 ERR ... 2023-8-25 5:27:46- Davidson ran for 7.108028466secs.\r\n",
-      "T00 ERR ... 2023-8-25 5:27:46-----------------------------------\r\n",
-      "T00 ERR ... 2023-8-25 5:27:46 Solved BSE for singlets \r\n",
+      "T00 ERR ... 2023-9-1 5:25:34 Setup Full singlet hamiltonian \r\n",
+      "T00 ERR ... 2023-9-1 5:25:34 Davidson Solver using 4 threads.\r\n",
+      "T00 ERR ... 2023-9-1 5:25:34 Tolerance : 0.0001\r\n",
+      "T00 ERR ... 2023-9-1 5:25:34 DPR Correction\r\n",
+      "T00 ERR ... 2023-9-1 5:25:34 Matrix size : 1540x1540\r\n",
+      "T00 ERR ... 2023-9-1 5:25:34 iter\tSearch Space\tNorm\r\n",
+      "T00 ERR ... 2023-9-1 5:25:34    0          200 \t 2.30e-01 \t  0.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:25:36    1          310 \t 1.39e-02 \t  0.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:25:38    2          420 \t 8.64e-04 \t 48.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:25:41    3          478 \t 6.21e-05 \t 100.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:25:41 Davidson converged after 3 iterations.\r\n",
+      "T00 ERR ... 2023-9-1 5:25:41-----------------------------------\r\n",
+      "T00 ERR ... 2023-9-1 5:25:41- Davidson ran for 7.452402322secs.\r\n",
+      "T00 ERR ... 2023-9-1 5:25:41-----------------------------------\r\n",
+      "T00 ERR ... 2023-9-1 5:25:41 Solved BSE for singlets \r\n",
       "T00 ERR ...   ====== singlet energies (eV) ====== \r\n",
       "T00 ERR ...   S =    1 Omega = +6.263423651002 eV  lamdba = +197.97 nm <FT> = +12.4758 <K_x> = +0.6208 <K_d> = -6.8331\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.7024 dy = -0.1605 dz = +0.2943 |d|^2 = +0.6057 f = +0.0929\r\n",
@@ -2033,7 +2033,7 @@
       "T00 ERR ...            HOMO-0   -> LUMO+0    : 95.1%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    3 Omega = +7.590770427166 eV  lamdba = +163.36 nm <FT> = +13.7769 <K_x> = +0.3285 <K_d> = -6.5146\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0036 dy = -0.0062 dz = +0.0118 |d|^2 = +0.0002 f = +0.0000\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0036 dy = +0.0062 dz = -0.0118 |d|^2 = +0.0002 f = +0.0000\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+1    : 96.8%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    4 Omega = +7.681559754154 eV  lamdba = +161.43 nm <FT> = +14.0648 <K_x> = +0.3745 <K_d> = -6.7578\r\n",
@@ -2041,23 +2041,23 @@
       "T00 ERR ...            HOMO-1   -> LUMO+1    : 98.5%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    5 Omega = +8.275900856601 eV  lamdba = +149.83 nm <FT> = +14.6129 <K_x> = +0.5051 <K_d> = -6.8420\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1058 dy = -0.1054 dz = +0.1973 |d|^2 = +0.0612 f = +0.0124\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1058 dy = +0.1054 dz = -0.1973 |d|^2 = +0.0612 f = +0.0124\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+0    : 95.8%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =    6 Omega = +8.358955903603 eV  lamdba = +148.34 nm <FT> = +14.5446 <K_x> = +1.0457 <K_d> = -7.2313\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +1.0896 dy = -0.2483 dz = +0.4566 |d|^2 = +1.4574 f = +0.2985\r\n",
+      "T00 ERR ...   S =    6 Omega = +8.358955903602 eV  lamdba = +148.34 nm <FT> = +14.5446 <K_x> = +1.0457 <K_d> = -7.2313\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -1.0896 dy = +0.2483 dz = -0.4566 |d|^2 = +1.4574 f = +0.2985\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+2    : 79.0%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    7 Omega = +8.565727381821 eV  lamdba = +144.76 nm <FT> = +14.5648 <K_x> = +0.8880 <K_d> = -6.8871\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0017 dy = -0.6182 dz = -0.3308 |d|^2 = +0.4916 f = +0.1032\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0017 dy = +0.6182 dz = +0.3308 |d|^2 = +0.4916 f = +0.1032\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+2    : 93.1%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =    8 Omega = +8.847610149338 eV  lamdba = +140.15 nm <FT> = +14.6677 <K_x> = +0.2891 <K_d> = -6.1092\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0001 dy = +0.0002 dz = -0.0000 |d|^2 = +0.0000 f = +0.0000\r\n",
+      "T00 ERR ...   S =    8 Omega = +8.847610149337 eV  lamdba = +140.15 nm <FT> = +14.6677 <K_x> = +0.2891 <K_d> = -6.1092\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0001 dy = -0.0002 dz = +0.0000 |d|^2 = +0.0000 f = +0.0000\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+3    : 88.7%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =    9 Omega = +9.080373076564 eV  lamdba = +136.56 nm <FT> = +15.3334 <K_x> = +0.1936 <K_d> = -6.4467\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0004 dy = +0.0001 dz = +0.0002 |d|^2 = +0.0000 f = +0.0000\r\n",
+      "T00 ERR ...   S =    9 Omega = +9.080373076563 eV  lamdba = +136.56 nm <FT> = +15.3334 <K_x> = +0.1936 <K_d> = -6.4467\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0004 dy = -0.0001 dz = -0.0002 |d|^2 = +0.0000 f = +0.0000\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+4    : 86.4%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   10 Omega = +9.305117626673 eV  lamdba = +133.26 nm <FT> = +14.8998 <K_x> = +0.1243 <K_d> = -5.7190\r\n",
@@ -2065,11 +2065,11 @@
       "T00 ERR ...            HOMO-1   -> LUMO+3    : 95.1%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   11 Omega = +9.598787335889 eV  lamdba = +129.18 nm <FT> = +16.1572 <K_x> = +0.2711 <K_d> = -6.8295\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0379 dy = +0.0409 dz = -0.0767 |d|^2 = +0.0090 f = +0.0021\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0379 dy = -0.0409 dz = +0.0767 |d|^2 = +0.0090 f = +0.0021\r\n",
       "T00 ERR ...            HOMO-3   -> LUMO+0    : 91.0%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   12 Omega = +9.705710728654 eV  lamdba = +127.76 nm <FT> = +16.2787 <K_x> = +0.3844 <K_d> = -6.9574\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0001 dy = +0.0077 dz = -0.0153 |d|^2 = +0.0003 f = +0.0001\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0001 dy = -0.0077 dz = +0.0153 |d|^2 = +0.0003 f = +0.0001\r\n",
       "T00 ERR ...            HOMO-4   -> LUMO+0    : 84.9%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   13 Omega = +9.706714569635 eV  lamdba = +127.75 nm <FT> = +15.7705 <K_x> = +0.5410 <K_d> = -6.6048\r\n",
@@ -2081,10 +2081,10 @@
       "T00 ERR ...            HOMO-5   -> LUMO+0    : 88.3%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   15 Omega = +10.345171461641 eV  lamdba = +119.86 nm <FT> = +16.9298 <K_x> = +0.3284 <K_d> = -6.9130\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0015 dy = +0.0006 dz = +0.0010 |d|^2 = +0.0000 f = +0.0000\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0015 dy = -0.0006 dz = -0.0010 |d|^2 = +0.0000 f = +0.0000\r\n",
       "T00 ERR ...            HOMO-6   -> LUMO+0    : 75.9%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   16 Omega = +10.380202448275 eV  lamdba = +119.46 nm <FT> = +16.0851 <K_x> = +0.3185 <K_d> = -6.0234\r\n",
+      "T00 ERR ...   S =   16 Omega = +10.380202448274 eV  lamdba = +119.46 nm <FT> = +16.0851 <K_x> = +0.3185 <K_d> = -6.0234\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0079 dy = -0.0072 dz = +0.0134 |d|^2 = +0.0003 f = +0.0001\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+5    : 91.4%\r\n",
       "T00 ERR ... \r\n",
@@ -2097,7 +2097,7 @@
       "T00 ERR ...            HOMO-1   -> LUMO+5    : 96.8%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   19 Omega = +11.006265568913 eV  lamdba = +112.66 nm <FT> = +17.2087 <K_x> = +1.1841 <K_d> = -7.3866\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0036 dy = +0.8918 dz = +0.4769 |d|^2 = +1.0228 f = +0.2758\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0036 dy = -0.8918 dz = -0.4769 |d|^2 = +1.0228 f = +0.2758\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+1    : 86.7%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   20 Omega = +11.155437435172 eV  lamdba = +111.16 nm <FT> = +16.8796 <K_x> = +0.1941 <K_d> = -5.9183\r\n",
@@ -2105,57 +2105,57 @@
       "T00 ERR ...            HOMO-0   -> LUMO+6    : 87.6%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   21 Omega = +11.354888643566 eV  lamdba = +109.20 nm <FT> = +18.0610 <K_x> = +0.4008 <K_d> = -7.1069\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0002 dy = +0.0015 dz = +0.0008 |d|^2 = +0.0000 f = +0.0000\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0002 dy = -0.0015 dz = -0.0008 |d|^2 = +0.0000 f = +0.0000\r\n",
       "T00 ERR ...            HOMO-3   -> LUMO+2    : 76.9%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   22 Omega = +11.437094056819 eV  lamdba = +108.42 nm <FT> = +17.2404 <K_x> = +0.3927 <K_d> = -6.1960\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0001 dy = -0.0006 dz = -0.0005 |d|^2 = +0.0000 f = +0.0000\r\n",
+      "T00 ERR ...   S =   22 Omega = +11.437094056818 eV  lamdba = +108.42 nm <FT> = +17.2404 <K_x> = +0.3927 <K_d> = -6.1960\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0001 dy = +0.0006 dz = +0.0005 |d|^2 = +0.0000 f = +0.0000\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+7    : 75.6%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   23 Omega = +11.638173234495 eV  lamdba = +106.55 nm <FT> = +17.8946 <K_x> = +0.3355 <K_d> = -6.5919\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0045 dy = -0.0005 dz = +0.0022 |d|^2 = +0.0000 f = +0.0000\r\n",
       "T00 ERR ...            HOMO-5   -> LUMO+1    : 91.4%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   24 Omega = +11.732444595896 eV  lamdba = +105.69 nm <FT> = +17.2225 <K_x> = +0.2548 <K_d> = -5.7449\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0081 dy = -0.0068 dz = +0.0127 |d|^2 = +0.0003 f = +0.0001\r\n",
+      "T00 ERR ...   S =   24 Omega = +11.732444595897 eV  lamdba = +105.69 nm <FT> = +17.2225 <K_x> = +0.2548 <K_d> = -5.7449\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0081 dy = +0.0068 dz = -0.0127 |d|^2 = +0.0003 f = +0.0001\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+6    : 73.0%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   25 Omega = +11.734880568887 eV  lamdba = +105.67 nm <FT> = +18.1891 <K_x> = +0.4068 <K_d> = -6.8610\r\n",
+      "T00 ERR ...   S =   25 Omega = +11.734880568886 eV  lamdba = +105.67 nm <FT> = +18.1891 <K_x> = +0.4068 <K_d> = -6.8610\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0919 dy = -0.0852 dz = +0.1709 |d|^2 = +0.0449 f = +0.0129\r\n",
       "T00 ERR ...            HOMO-4   -> LUMO+2    : 74.3%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   26 Omega = +11.995510740547 eV  lamdba = +103.37 nm <FT> = +17.5211 <K_x> = +0.2257 <K_d> = -5.7513\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0826 dy = -0.0710 dz = +0.1572 |d|^2 = +0.0366 f = +0.0107\r\n",
+      "T00 ERR ...   S =   26 Omega = +11.995510740546 eV  lamdba = +103.37 nm <FT> = +17.5211 <K_x> = +0.2257 <K_d> = -5.7513\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0826 dy = +0.0710 dz = -0.1572 |d|^2 = +0.0366 f = +0.0107\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+7    : 86.6%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   27 Omega = +12.032056653076 eV  lamdba = +103.06 nm <FT> = +18.3251 <K_x> = +0.8029 <K_d> = -7.0959\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0071 dy = +0.1867 dz = +0.0851 |d|^2 = +0.0421 f = +0.0124\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0071 dy = -0.1867 dz = -0.0851 |d|^2 = +0.0421 f = +0.0124\r\n",
       "T00 ERR ...            HOMO-5   -> LUMO+2    : 88.2%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   28 Omega = +12.050707029808 eV  lamdba = +102.90 nm <FT> = +17.9128 <K_x> = +0.3947 <K_d> = -6.2568\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0545 dy = +0.0129 dz = -0.0233 |d|^2 = +0.0037 f = +0.0011\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0545 dy = -0.0129 dz = +0.0233 |d|^2 = +0.0037 f = +0.0011\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+3    : 58.2%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   29 Omega = +12.371078112667 eV  lamdba = +100.23 nm <FT> = +18.1242 <K_x> = +0.3464 <K_d> = -6.0996\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.3708 dy = +0.0844 dz = -0.1555 |d|^2 = +0.1688 f = +0.0511\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.3708 dy = -0.0844 dz = +0.1555 |d|^2 = +0.1688 f = +0.0511\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   30 Omega = +12.410152042692 eV  lamdba = +99.92 nm <FT> = +18.4759 <K_x> = +0.3072 <K_d> = -6.3729\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0012 dy = -0.1348 dz = -0.0727 |d|^2 = +0.0235 f = +0.0071\r\n",
       "T00 ERR ...            HOMO-3   -> LUMO+1    : 90.3%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   31 Omega = +12.529724263560 eV  lamdba = +98.96 nm <FT> = +19.0212 <K_x> = +0.2823 <K_d> = -6.7738\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0321 dy = +0.0293 dz = -0.0569 |d|^2 = +0.0051 f = +0.0016\r\n",
+      "T00 ERR ...   S =   31 Omega = +12.529724263559 eV  lamdba = +98.96 nm <FT> = +19.0212 <K_x> = +0.2823 <K_d> = -6.7738\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0321 dy = -0.0293 dz = +0.0569 |d|^2 = +0.0051 f = +0.0016\r\n",
       "T00 ERR ...            HOMO-6   -> LUMO+2    : 83.2%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   32 Omega = +13.031157884288 eV  lamdba = +95.16 nm <FT> = +19.0116 <K_x> = +0.5672 <K_d> = -6.5476\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.8987 dy = +0.2055 dz = -0.3772 |d|^2 = +0.9922 f = +0.3168\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.8987 dy = -0.2055 dz = +0.3772 |d|^2 = +0.9922 f = +0.3168\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   33 Omega = +13.196624088841 eV  lamdba = +93.96 nm <FT> = +19.0341 <K_x> = +0.2796 <K_d> = -6.1171\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0510 dy = +0.0297 dz = -0.0701 |d|^2 = +0.0084 f = +0.0027\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0510 dy = -0.0297 dz = +0.0701 |d|^2 = +0.0084 f = +0.0027\r\n",
       "T00 ERR ...            HOMO-5   -> LUMO+3    : 66.6%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   34 Omega = +13.218258725211 eV  lamdba = +93.81 nm <FT> = +19.1141 <K_x> = +0.9014 <K_d> = -6.7973\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.8633 dy = -0.1979 dz = +0.3641 |d|^2 = +0.9170 f = +0.2970\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.8633 dy = +0.1979 dz = -0.3641 |d|^2 = +0.9170 f = +0.2970\r\n",
       "T00 ERR ...            HOMO-6   -> LUMO+1    : 51.5%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   35 Omega = +13.457047828837 eV  lamdba = +92.15 nm <FT> = +19.4582 <K_x> = +0.2947 <K_d> = -6.2959\r\n",
@@ -2163,10 +2163,10 @@
       "T00 ERR ...            HOMO-5   -> LUMO+4    : 52.2%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   36 Omega = +13.490151810181 eV  lamdba = +91.92 nm <FT> = +19.6582 <K_x> = +0.3693 <K_d> = -6.5374\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0000 dy = +0.0001 dz = +0.0003 |d|^2 = +0.0000 f = +0.0000\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0000 dy = -0.0001 dz = -0.0003 |d|^2 = +0.0000 f = +0.0000\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+8    : 98.1%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   37 Omega = +13.528015334159 eV  lamdba = +91.66 nm <FT> = +19.2255 <K_x> = +0.4881 <K_d> = -6.1857\r\n",
+      "T00 ERR ...   S =   37 Omega = +13.528015334160 eV  lamdba = +91.66 nm <FT> = +19.2255 <K_x> = +0.4881 <K_d> = -6.1857\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0010 dy = +0.1556 dz = +0.0833 |d|^2 = +0.0312 f = +0.0103\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+5    : 50.2%\r\n",
       "T00 ERR ... \r\n",
@@ -2175,30 +2175,30 @@
       "T00 ERR ...            HOMO-3   -> LUMO+3    : 90.9%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   39 Omega = +13.696396050091 eV  lamdba = +90.53 nm <FT> = +19.8132 <K_x> = +0.4023 <K_d> = -6.5191\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1061 dy = -0.0964 dz = +0.1916 |d|^2 = +0.0573 f = +0.0192\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1061 dy = +0.0964 dz = -0.1916 |d|^2 = +0.0573 f = +0.0192\r\n",
       "T00 ERR ...            HOMO-7   -> LUMO+0    : 76.8%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   40 Omega = +13.814789502945 eV  lamdba = +89.76 nm <FT> = +19.2527 <K_x> = +0.3399 <K_d> = -5.7778\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0019 dy = -0.1569 dz = -0.0832 |d|^2 = +0.0316 f = +0.0107\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0019 dy = +0.1569 dz = +0.0832 |d|^2 = +0.0316 f = +0.0107\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   41 Omega = +13.838303499684 eV  lamdba = +89.61 nm <FT> = +19.8423 <K_x> = +0.2382 <K_d> = -6.2422\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0081 dy = -0.0045 dz = -0.0224 |d|^2 = +0.0006 f = +0.0002\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0081 dy = +0.0045 dz = +0.0224 |d|^2 = +0.0006 f = +0.0002\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+8    : 84.1%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   42 Omega = +14.107197557260 eV  lamdba = +87.90 nm <FT> = +20.0059 <K_x> = +0.5217 <K_d> = -6.4204\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.9796 dy = -0.2243 dz = +0.4116 |d|^2 = +1.1793 f = +0.4076\r\n",
+      "T00 ERR ...   S =   42 Omega = +14.107197557259 eV  lamdba = +87.90 nm <FT> = +20.0059 <K_x> = +0.5217 <K_d> = -6.4204\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.9796 dy = +0.2243 dz = -0.4116 |d|^2 = +1.1793 f = +0.4076\r\n",
       "T00 ERR ...            HOMO-3   -> LUMO+4    : 88.7%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   43 Omega = +14.229723389708 eV  lamdba = +87.14 nm <FT> = +20.1729 <K_x> = +0.7097 <K_d> = -6.6528\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0036 dy = +0.9747 dz = +0.5200 |d|^2 = +1.2205 f = +0.4255\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0036 dy = -0.9747 dz = -0.5200 |d|^2 = +1.2205 f = +0.4255\r\n",
       "T00 ERR ...            HOMO-4   -> LUMO+4    : 81.0%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   44 Omega = +14.400741691281 eV  lamdba = +86.11 nm <FT> = +20.3325 <K_x> = +0.9191 <K_d> = -6.8508\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0058 dy = -1.3423 dz = -0.7193 |d|^2 = +2.3193 f = +0.8183\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0058 dy = +1.3423 dz = +0.7193 |d|^2 = +2.3193 f = +0.8183\r\n",
       "T00 ERR ...            HOMO-6   -> LUMO+3    : 68.0%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   45 Omega = +14.597323063059 eV  lamdba = +84.95 nm <FT> = +19.8760 <K_x> = +0.2609 <K_d> = -5.5396\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0022 dy = -0.3782 dz = -0.2029 |d|^2 = +0.1842 f = +0.0659\r\n",
+      "T00 ERR ...   S =   45 Omega = +14.597323063060 eV  lamdba = +84.95 nm <FT> = +19.8760 <K_x> = +0.2609 <K_d> = -5.5396\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0022 dy = +0.3782 dz = +0.2029 |d|^2 = +0.1842 f = +0.0659\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+6    : 76.0%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   46 Omega = +14.644745879643 eV  lamdba = +84.67 nm <FT> = +20.8299 <K_x> = +0.3044 <K_d> = -6.4895\r\n",
@@ -2214,7 +2214,7 @@
       "T00 ERR ...            HOMO-2   -> LUMO+7    : 88.7%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   49 Omega = +14.806593903101 eV  lamdba = +83.75 nm <FT> = +20.3404 <K_x> = +0.1638 <K_d> = -5.6977\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0198 dy = -0.0152 dz = +0.0035 |d|^2 = +0.0006 f = +0.0002\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0198 dy = +0.0152 dz = -0.0035 |d|^2 = +0.0006 f = +0.0002\r\n",
       "T00 ERR ...            HOMO-5   -> LUMO+5    : 90.4%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   50 Omega = +14.931630723562 eV  lamdba = +83.05 nm <FT> = +21.0548 <K_x> = +0.4280 <K_d> = -6.5512\r\n",
@@ -2229,8 +2229,8 @@
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.4825 dy = -0.1098 dz = +0.2025 |d|^2 = +0.2859 f = +0.1067\r\n",
       "T00 ERR ...            HOMO-4   -> LUMO+5    : 94.7%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   53 Omega = +15.353381070590 eV  lamdba = +80.76 nm <FT> = +21.3474 <K_x> = +0.4780 <K_d> = -6.4720\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1454 dy = -0.1438 dz = +0.2680 |d|^2 = +0.1137 f = +0.0428\r\n",
+      "T00 ERR ...   S =   53 Omega = +15.353381070589 eV  lamdba = +80.76 nm <FT> = +21.3474 <K_x> = +0.4780 <K_d> = -6.4720\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1454 dy = +0.1438 dz = -0.2680 |d|^2 = +0.1137 f = +0.0428\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+9    : 71.0%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   54 Omega = +15.389211815204 eV  lamdba = +80.58 nm <FT> = +21.6996 <K_x> = +0.2628 <K_d> = -6.5732\r\n",
@@ -2238,66 +2238,66 @@
       "T00 ERR ...            HOMO-7   -> LUMO+2    : 80.1%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   55 Omega = +15.489270308202 eV  lamdba = +80.06 nm <FT> = +21.4245 <K_x> = +0.8508 <K_d> = -6.7859\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0049 dy = -1.2911 dz = -0.6897 |d|^2 = +2.1426 f = +0.8131\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0049 dy = +1.2911 dz = +0.6897 |d|^2 = +2.1426 f = +0.8131\r\n",
       "T00 ERR ...            HOMO-3   -> LUMO+6    : 81.0%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   56 Omega = +15.635680589537 eV  lamdba = +79.31 nm <FT> = +21.3143 <K_x> = +0.1649 <K_d> = -5.8436\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0108 dy = -0.0152 dz = -0.0143 |d|^2 = +0.0006 f = +0.0002\r\n",
       "T00 ERR ...            HOMO-5   -> LUMO+6    : 53.1%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   57 Omega = +15.767401978126 eV  lamdba = +78.64 nm <FT> = +21.5448 <K_x> = +0.4577 <K_d> = -6.2352\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0245 dy = -0.0005 dz = -0.0136 |d|^2 = +0.0008 f = +0.0003\r\n",
+      "T00 ERR ...   S =   57 Omega = +15.767401978125 eV  lamdba = +78.64 nm <FT> = +21.5448 <K_x> = +0.4577 <K_d> = -6.2352\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0245 dy = +0.0005 dz = +0.0136 |d|^2 = +0.0008 f = +0.0003\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+9    : 61.0%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   58 Omega = +15.834088721771 eV  lamdba = +78.31 nm <FT> = +21.5459 <K_x> = +0.6456 <K_d> = -6.3574\r\n",
+      "T00 ERR ...   S =   58 Omega = +15.834088721772 eV  lamdba = +78.31 nm <FT> = +21.5459 <K_x> = +0.6456 <K_d> = -6.3574\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.5748 dy = +0.1298 dz = -0.2398 |d|^2 = +0.4047 f = +0.1570\r\n",
       "T00 ERR ...            HOMO-4   -> LUMO+6    : 70.9%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   59 Omega = +15.979461296500 eV  lamdba = +77.60 nm <FT> = +21.3088 <K_x> = +0.2473 <K_d> = -5.5766\r\n",
+      "T00 ERR ...   S =   59 Omega = +15.979461296499 eV  lamdba = +77.60 nm <FT> = +21.3088 <K_x> = +0.2473 <K_d> = -5.5766\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1045 dy = -0.0888 dz = +0.2123 |d|^2 = +0.0639 f = +0.0250\r\n",
       "T00 ERR ...            HOMO-5   -> LUMO+7    : 90.1%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   60 Omega = +16.182863123889 eV  lamdba = +76.62 nm <FT> = +22.0596 <K_x> = +0.7986 <K_d> = -6.6753\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1710 dy = +0.0370 dz = -0.0697 |d|^2 = +0.0355 f = +0.0141\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1710 dy = -0.0370 dz = +0.0697 |d|^2 = +0.0355 f = +0.0141\r\n",
       "T00 ERR ...            HOMO-3   -> LUMO+7    : 54.8%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   61 Omega = +16.228828115495 eV  lamdba = +76.41 nm <FT> = +22.0371 <K_x> = +0.3747 <K_d> = -6.1830\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0010 dy = -0.0826 dz = -0.0465 |d|^2 = +0.0090 f = +0.0036\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0010 dy = +0.0826 dz = +0.0465 |d|^2 = +0.0090 f = +0.0036\r\n",
       "T00 ERR ...            HOMO-7   -> LUMO+1    : 77.7%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   62 Omega = +16.245587424441 eV  lamdba = +76.33 nm <FT> = +21.7580 <K_x> = +0.5016 <K_d> = -6.0140\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1817 dy = +0.0432 dz = -0.0771 |d|^2 = +0.0408 f = +0.0163\r\n",
+      "T00 ERR ...   S =   62 Omega = +16.245587424440 eV  lamdba = +76.33 nm <FT> = +21.7580 <K_x> = +0.5016 <K_d> = -6.0140\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1817 dy = -0.0432 dz = +0.0771 |d|^2 = +0.0408 f = +0.0163\r\n",
       "T00 ERR ...            HOMO-6   -> LUMO+5    : 66.0%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   63 Omega = +16.278081451858 eV  lamdba = +76.18 nm <FT> = +22.0075 <K_x> = +0.5924 <K_d> = -6.3218\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0045 dy = -0.7977 dz = -0.4232 |d|^2 = +0.8154 f = +0.3252\r\n",
       "T00 ERR ...            HOMO-4   -> LUMO+7    : 58.2%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   64 Omega = +16.682082184781 eV  lamdba = +74.33 nm <FT> = +22.9054 <K_x> = +0.4007 <K_d> = -6.6240\r\n",
+      "T00 ERR ...   S =   64 Omega = +16.682082184780 eV  lamdba = +74.33 nm <FT> = +22.9054 <K_x> = +0.4007 <K_d> = -6.6240\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0006 dy = -0.0002 dz = -0.0007 |d|^2 = +0.0000 f = +0.0000\r\n",
       "T00 ERR ...            HOMO-8   -> LUMO+2    : 96.4%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   65 Omega = +16.792823453935 eV  lamdba = +73.84 nm <FT> = +22.2099 <K_x> = +0.2556 <K_d> = -5.6726\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.7393 dy = +0.1693 dz = -0.3095 |d|^2 = +0.6710 f = +0.2761\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.7393 dy = -0.1693 dz = +0.3095 |d|^2 = +0.6710 f = +0.2761\r\n",
       "T00 ERR ...            HOMO-6   -> LUMO+6    : 80.9%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   66 Omega = +16.955386049351 eV  lamdba = +73.13 nm <FT> = +22.6553 <K_x> = +0.3785 <K_d> = -6.0784\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0016 dy = +0.0297 dz = +0.0164 |d|^2 = +0.0012 f = +0.0005\r\n",
+      "T00 ERR ...   S =   66 Omega = +16.955386049350 eV  lamdba = +73.13 nm <FT> = +22.6553 <K_x> = +0.3785 <K_d> = -6.0784\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0016 dy = -0.0297 dz = -0.0164 |d|^2 = +0.0012 f = +0.0005\r\n",
       "T00 ERR ...            HOMO-6   -> LUMO+7    : 64.4%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   67 Omega = +16.973898716271 eV  lamdba = +73.05 nm <FT> = +22.7832 <K_x> = +0.5101 <K_d> = -6.3193\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.6473 dy = -0.1472 dz = +0.2702 |d|^2 = +0.5137 f = +0.2136\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.6473 dy = +0.1472 dz = -0.2702 |d|^2 = +0.5137 f = +0.2136\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+8    : 59.0%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   68 Omega = +17.207005664713 eV  lamdba = +72.06 nm <FT> = +23.0521 <K_x> = +0.4690 <K_d> = -6.3142\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0013 dy = +0.0582 dz = +0.0332 |d|^2 = +0.0045 f = +0.0019\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0013 dy = -0.0582 dz = -0.0332 |d|^2 = +0.0045 f = +0.0019\r\n",
       "T00 ERR ...            HOMO-8   -> LUMO+1    : 76.7%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   69 Omega = +17.284934242964 eV  lamdba = +71.74 nm <FT> = +23.2221 <K_x> = +0.9927 <K_d> = -6.9299\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1774 dy = -0.1777 dz = +0.3373 |d|^2 = +0.1768 f = +0.0749\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1774 dy = +0.1777 dz = -0.3373 |d|^2 = +0.1768 f = +0.0749\r\n",
       "T00 ERR ...            HOMO-9   -> LUMO+2    : 72.3%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   70 Omega = +17.334356736327 eV  lamdba = +71.53 nm <FT> = +23.6184 <K_x> = +0.2016 <K_d> = -6.4856\r\n",
+      "T00 ERR ...   S =   70 Omega = +17.334356736326 eV  lamdba = +71.53 nm <FT> = +23.6184 <K_x> = +0.2016 <K_d> = -6.4856\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0003 dy = +0.0004 dz = -0.0006 |d|^2 = +0.0000 f = +0.0000\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+10   : 97.2%\r\n",
       "T00 ERR ... \r\n",
@@ -2306,27 +2306,27 @@
       "T00 ERR ...            HOMO-7   -> LUMO+3    : 76.2%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   72 Omega = +17.506559564602 eV  lamdba = +70.83 nm <FT> = +23.4276 <K_x> = +0.5777 <K_d> = -6.4987\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.6554 dy = -0.1498 dz = +0.2747 |d|^2 = +0.5274 f = +0.2262\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.6554 dy = +0.1498 dz = -0.2747 |d|^2 = +0.5274 f = +0.2262\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   73 Omega = +17.658448328796 eV  lamdba = +70.22 nm <FT> = +23.9655 <K_x> = +0.4733 <K_d> = -6.7804\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0208 dy = -0.0073 dz = +0.0351 |d|^2 = +0.0017 f = +0.0007\r\n",
       "T00 ERR ...            HOMO-5   -> LUMO+8    : 67.2%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   74 Omega = +17.832222921434 eV  lamdba = +69.54 nm <FT> = +23.8664 <K_x> = +1.1237 <K_d> = -7.1579\r\n",
+      "T00 ERR ...   S =   74 Omega = +17.832222921435 eV  lamdba = +69.54 nm <FT> = +23.8664 <K_x> = +1.1237 <K_d> = -7.1579\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.4499 dy = +0.4506 dz = -0.8353 |d|^2 = +1.1032 f = +0.4820\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+10   : 64.2%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   75 Omega = +18.021387353090 eV  lamdba = +68.81 nm <FT> = +23.8688 <K_x> = +1.1177 <K_d> = -6.9651\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +1.0245 dy = -0.2335 dz = +0.4279 |d|^2 = +1.2872 f = +0.5683\r\n",
+      "T00 ERR ...   S =   75 Omega = +18.021387353089 eV  lamdba = +68.81 nm <FT> = +23.8688 <K_x> = +1.1177 <K_d> = -6.9651\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -1.0245 dy = +0.2335 dz = -0.4279 |d|^2 = +1.2872 f = +0.5683\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   76 Omega = +18.126425189453 eV  lamdba = +68.41 nm <FT> = +24.4263 <K_x> = +0.5427 <K_d> = -6.8426\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0043 dy = +0.6951 dz = +0.3712 |d|^2 = +0.6209 f = +0.2758\r\n",
+      "T00 ERR ...   S =   76 Omega = +18.126425189454 eV  lamdba = +68.41 nm <FT> = +24.4263 <K_x> = +0.5427 <K_d> = -6.8426\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0043 dy = -0.6951 dz = -0.3712 |d|^2 = +0.6209 f = +0.2758\r\n",
       "T00 ERR ...            HOMO-4   -> LUMO+8    : 74.0%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   77 Omega = +18.280564384457 eV  lamdba = +67.83 nm <FT> = +24.1717 <K_x> = +0.5311 <K_d> = -6.4223\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1432 dy = -0.0751 dz = +0.1472 |d|^2 = +0.0478 f = +0.0214\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1432 dy = +0.0751 dz = -0.1472 |d|^2 = +0.0478 f = +0.0214\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   78 Omega = +18.283982068773 eV  lamdba = +67.82 nm <FT> = +24.4067 <K_x> = +0.2314 <K_d> = -6.3541\r\n",
+      "T00 ERR ...   S =   78 Omega = +18.283982068774 eV  lamdba = +67.82 nm <FT> = +24.4067 <K_x> = +0.2314 <K_d> = -6.3541\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1858 dy = -0.1062 dz = +0.2215 |d|^2 = +0.0949 f = +0.0425\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+11   : 73.1%\r\n",
       "T00 ERR ... \r\n",
@@ -2334,15 +2334,15 @@
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1408 dy = +0.0312 dz = -0.0596 |d|^2 = +0.0243 f = +0.0110\r\n",
       "T00 ERR ...            HOMO-8   -> LUMO+3    : 66.3%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   80 Omega = +18.501034292141 eV  lamdba = +67.02 nm <FT> = +24.0064 <K_x> = +0.3439 <K_d> = -5.8493\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0023 dy = +0.0564 dz = +0.0289 |d|^2 = +0.0040 f = +0.0018\r\n",
+      "T00 ERR ...   S =   80 Omega = +18.501034292140 eV  lamdba = +67.02 nm <FT> = +24.0064 <K_x> = +0.3439 <K_d> = -5.8493\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0023 dy = -0.0564 dz = -0.0289 |d|^2 = +0.0040 f = +0.0018\r\n",
       "T00 ERR ...            HOMO-9   -> LUMO+3    : 76.8%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   81 Omega = +18.554177290447 eV  lamdba = +66.83 nm <FT> = +24.8994 <K_x> = +0.2396 <K_d> = -6.5848\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0004 dy = +0.0007 dz = -0.0015 |d|^2 = +0.0000 f = +0.0000\r\n",
+      "T00 ERR ...   S =   81 Omega = +18.554177290450 eV  lamdba = +66.83 nm <FT> = +24.8994 <K_x> = +0.2396 <K_d> = -6.5848\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0004 dy = -0.0007 dz = +0.0015 |d|^2 = +0.0000 f = +0.0000\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+11   : 95.0%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   82 Omega = +18.557197978773 eV  lamdba = +66.82 nm <FT> = +24.3735 <K_x> = +0.2901 <K_d> = -6.1064\r\n",
+      "T00 ERR ...   S =   82 Omega = +18.557197978771 eV  lamdba = +66.82 nm <FT> = +24.3735 <K_x> = +0.2901 <K_d> = -6.1064\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0010 dy = +0.0364 dz = +0.0211 |d|^2 = +0.0018 f = +0.0008\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+9    : 75.4%\r\n",
       "T00 ERR ... \r\n",
@@ -2354,71 +2354,71 @@
       "T00 ERR ...            HOMO-8   -> LUMO+4    : 81.4%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   85 Omega = +19.036341604843 eV  lamdba = +65.14 nm <FT> = +24.5137 <K_x> = +0.2324 <K_d> = -5.7097\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0018 dy = -0.4329 dz = -0.2321 |d|^2 = +0.2413 f = +0.1125\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0018 dy = +0.4329 dz = +0.2321 |d|^2 = +0.2413 f = +0.1125\r\n",
       "T00 ERR ...            HOMO-7   -> LUMO+5    : 68.3%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   86 Omega = +19.337643363604 eV  lamdba = +64.12 nm <FT> = +25.6226 <K_x> = +0.7317 <K_d> = -7.0166\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0459 dy = +0.0446 dz = -0.0845 |d|^2 = +0.0112 f = +0.0053\r\n",
+      "T00 ERR ...   S =   86 Omega = +19.337643363603 eV  lamdba = +64.12 nm <FT> = +25.6226 <K_x> = +0.7317 <K_d> = -7.0166\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0459 dy = -0.0446 dz = +0.0845 |d|^2 = +0.0112 f = +0.0053\r\n",
       "T00 ERR ...            HOMO-11  -> LUMO+0    : 97.3%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   87 Omega = +19.375432848466 eV  lamdba = +64.00 nm <FT> = +24.9603 <K_x> = +0.5194 <K_d> = -6.1043\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0009 dy = +0.2406 dz = +0.1288 |d|^2 = +0.0745 f = +0.0354\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   88 Omega = +19.387411690275 eV  lamdba = +63.96 nm <FT> = +25.4776 <K_x> = +1.0199 <K_d> = -7.1101\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0008 dy = -0.0020 dz = -0.0015 |d|^2 = +0.0000 f = +0.0000\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0008 dy = +0.0020 dz = +0.0015 |d|^2 = +0.0000 f = +0.0000\r\n",
       "T00 ERR ...            HOMO-10  -> LUMO+0    : 94.7%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   89 Omega = +19.429249581684 eV  lamdba = +63.82 nm <FT> = +25.0586 <K_x> = +0.5572 <K_d> = -6.1865\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0018 dy = +0.5711 dz = +0.3054 |d|^2 = +0.4194 f = +0.1996\r\n",
       "T00 ERR ...            HOMO-7   -> LUMO+6    : 72.4%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   90 Omega = +19.600799803956 eV  lamdba = +63.26 nm <FT> = +25.6622 <K_x> = +0.2669 <K_d> = -6.3282\r\n",
+      "T00 ERR ...   S =   90 Omega = +19.600799803954 eV  lamdba = +63.26 nm <FT> = +25.6622 <K_x> = +0.2669 <K_d> = -6.3282\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0111 dy = +0.0007 dz = +0.0061 |d|^2 = +0.0002 f = +0.0001\r\n",
       "T00 ERR ...            HOMO-5   -> LUMO+9    : 88.5%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   91 Omega = +19.738325317149 eV  lamdba = +62.82 nm <FT> = +25.5643 <K_x> = +0.5672 <K_d> = -6.3932\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.4868 dy = +0.1108 dz = -0.2045 |d|^2 = +0.2911 f = +0.1408\r\n",
+      "T00 ERR ...   S =   91 Omega = +19.738325317148 eV  lamdba = +62.82 nm <FT> = +25.5643 <K_x> = +0.5672 <K_d> = -6.3932\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.4868 dy = -0.1108 dz = +0.2045 |d|^2 = +0.2911 f = +0.1408\r\n",
       "T00 ERR ...            HOMO-7   -> LUMO+7    : 53.0%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   92 Omega = +19.948589094459 eV  lamdba = +62.16 nm <FT> = +25.8196 <K_x> = +0.3256 <K_d> = -6.1965\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0016 dy = +0.0203 dz = +0.0099 |d|^2 = +0.0005 f = +0.0002\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0016 dy = -0.0203 dz = -0.0099 |d|^2 = +0.0005 f = +0.0002\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+12   : 56.7%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   93 Omega = +19.983406443167 eV  lamdba = +62.05 nm <FT> = +25.5231 <K_x> = +0.2049 <K_d> = -5.7447\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1086 dy = -0.0238 dz = +0.0461 |d|^2 = +0.0145 f = +0.0071\r\n",
       "T00 ERR ...            HOMO-9   -> LUMO+5    : 59.3%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   94 Omega = +20.079008421051 eV  lamdba = +61.76 nm <FT> = +25.9249 <K_x> = +0.3583 <K_d> = -6.2042\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0073 dy = +0.3723 dz = +0.2028 |d|^2 = +0.1798 f = +0.0885\r\n",
+      "T00 ERR ...   S =   94 Omega = +20.079008421050 eV  lamdba = +61.76 nm <FT> = +25.9249 <K_x> = +0.3583 <K_d> = -6.2042\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0073 dy = -0.3723 dz = -0.2028 |d|^2 = +0.1798 f = +0.0885\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   95 Omega = +20.083646573409 eV  lamdba = +61.74 nm <FT> = +26.4328 <K_x> = +0.4891 <K_d> = -6.8382\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.3755 dy = +0.0915 dz = -0.1542 |d|^2 = +0.1732 f = +0.0852\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.3755 dy = -0.0915 dz = +0.1542 |d|^2 = +0.1732 f = +0.0852\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+10   : 70.4%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   96 Omega = +20.202989692084 eV  lamdba = +61.38 nm <FT> = +26.1553 <K_x> = +0.5266 <K_d> = -6.4789\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0391 dy = +0.0095 dz = -0.0164 |d|^2 = +0.0019 f = +0.0009\r\n",
+      "T00 ERR ...   S =   96 Omega = +20.202989692083 eV  lamdba = +61.38 nm <FT> = +26.1553 <K_x> = +0.5266 <K_d> = -6.4789\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0391 dy = -0.0095 dz = +0.0164 |d|^2 = +0.0019 f = +0.0009\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   97 Omega = +20.419705422125 eV  lamdba = +60.73 nm <FT> = +26.7498 <K_x> = +0.3174 <K_d> = -6.6475\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1117 dy = -0.1102 dz = +0.2056 |d|^2 = +0.0669 f = +0.0335\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1117 dy = +0.1102 dz = -0.2056 |d|^2 = +0.0669 f = +0.0335\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+13   : 95.8%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   98 Omega = +20.509800195900 eV  lamdba = +60.46 nm <FT> = +26.0093 <K_x> = +0.6194 <K_d> = -6.1189\r\n",
+      "T00 ERR ...   S =   98 Omega = +20.509800195899 eV  lamdba = +60.46 nm <FT> = +26.0093 <K_x> = +0.6194 <K_d> = -6.1189\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0025 dy = -0.6932 dz = -0.3714 |d|^2 = +0.6185 f = +0.3108\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   99 Omega = +20.515415611502 eV  lamdba = +60.44 nm <FT> = +26.4548 <K_x> = +0.1619 <K_d> = -6.1013\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0009 dy = +0.0209 dz = +0.0117 |d|^2 = +0.0006 f = +0.0003\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0009 dy = -0.0209 dz = -0.0117 |d|^2 = +0.0006 f = +0.0003\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+13   : 82.0%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =  100 Omega = +20.593706385430 eV  lamdba = +60.21 nm <FT> = +26.6946 <K_x> = +0.6498 <K_d> = -6.7507\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1239 dy = -0.0289 dz = +0.0513 |d|^2 = +0.0188 f = +0.0095\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1239 dy = +0.0289 dz = -0.0513 |d|^2 = +0.0188 f = +0.0095\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+12   : 69.3%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:27:46 BSE calculation took 14.063429654 seconds.\r\n",
-      "T00 ERR ... 2023-8-25 5:27:46 GWBSE calculation finished \r\n",
+      "T00 ERR ... 2023-9-1 5:25:41 BSE calculation took 14.709379469 seconds.\r\n",
+      "T00 ERR ... 2023-9-1 5:25:41 GWBSE calculation finished \r\n",
       "T00 ERR ... Filter overlap not used in first iteration as it needs a reference state\r\n",
       "T00 ERR ... No State found by tracker using last state: s1\r\n",
-      "T00 ERR ... 2023-8-25 5:27:46 Evaluating staticregion 1\r\n",
-      "T00 ERR ... 2023-8-25 5:27:46 Writing checkpoint to checkpoint_iter_1.hdf5\r\n",
+      "T00 ERR ... 2023-9-1 5:25:41 Evaluating staticregion 1\r\n",
+      "T00 ERR ... 2023-9-1 5:25:41 Writing checkpoint to checkpoint_iter_1.hdf5\r\n",
       "T00 ERR ... Next State is: s1\r\n",
       "T00 ERR ... Reporting job results\r\n",
       "\r\n",
@@ -2429,14 +2429,14 @@
       "T00 ERR ...  Regions created\r\n",
       "T00 ERR ... Id: 0 type: qmregion size: 1 charge[e]= 0\r\n",
       "T00 ERR ... Id: 1 type: staticregion size: 328 charge[e]= -7.26640969617e-14\r\n",
-      "T00 ERR ... 2023-8-25 5:27:46 Writing jobtopology to QMMM/frame_10000/job_1_static/regions.pdb\r\n",
-      "T00 ERR ... 2023-8-25 5:27:46 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n",
-      "T00 ERR ... 2023-8-25 5:27:46 --Inter Region SCF Iteration 1 of 1\r\n",
-      "T00 ERR ... 2023-8-25 5:27:46 Evaluating qmregion 0\r\n",
-      "T00 ERR ... 2023-8-25 5:27:46 Evaluating interaction between qmregion 0 and staticregion 1\r\n",
+      "T00 ERR ... 2023-9-1 5:25:41 Writing jobtopology to QMMM/frame_10000/job_1_static/regions.pdb\r\n",
+      "T00 ERR ... 2023-9-1 5:25:41 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n",
+      "T00 ERR ... 2023-9-1 5:25:41 --Inter Region SCF Iteration 1 of 1\r\n",
+      "T00 ERR ... 2023-9-1 5:25:41 Evaluating qmregion 0\r\n",
+      "T00 ERR ... 2023-9-1 5:25:41 Evaluating interaction between qmregion 0 and staticregion 1\r\n",
       "T00 ERR ... Running DFT calculation\r\n",
-      "T00 ERR ... 2023-8-25 5:27:46 Using 4 threads\r\n",
-      "T00 ERR ... 2023-8-25 5:27:46 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2023-9-1 5:25:41 Using 4 threads\r\n",
+      "T00 ERR ... 2023-9-1 5:25:41 Using native Eigen implementation, no BLAS overload \r\n",
       "T00 ERR ...  Molecule Coordinates [A] \r\n",
       "T00 ERR ...   C   +7.2498 +5.9987 +6.9816\r\n",
       "T00 ERR ...   C   +8.3941 +5.2905 +7.2231\r\n",
@@ -2447,12 +2447,12 @@
       "T00 ERR ...   H   +8.6517 +4.3152 +6.8421\r\n",
       "T00 ERR ...   H   +8.6666 +8.2851 +8.9679\r\n",
       "T00 ERR ...   H   +6.4528 +7.9674 +7.5999\r\n",
-      "T00 ERR ... 2023-8-25 5:27:46 Loaded DFT Basis Set 3-21G with 57 functions\r\n",
-      "T00 ERR ... 2023-8-25 5:27:46 Loaded AUX Basis Set aux-def2-svp with 310 functions\r\n",
-      "T00 ERR ... 2023-8-25 5:27:46 Total number of electrons: 44\r\n",
-      "T00 ERR ... 2023-8-25 5:27:46 Smallest value of AOOverlap matrix is 0.00446806469875\r\n",
-      "T00 ERR ... 2023-8-25 5:27:46 Removed 0 basisfunction from inverse overlap matrix\r\n",
-      "T00 ERR ... 2023-8-25 5:27:46 Convergence Options:\r\n",
+      "T00 ERR ... 2023-9-1 5:25:41 Loaded DFT Basis Set 3-21G with 57 functions\r\n",
+      "T00 ERR ... 2023-9-1 5:25:41 Loaded AUX Basis Set aux-def2-svp with 310 functions\r\n",
+      "T00 ERR ... 2023-9-1 5:25:41 Total number of electrons: 44\r\n",
+      "T00 ERR ... 2023-9-1 5:25:41 Smallest value of AOOverlap matrix is 0.00446806469875\r\n",
+      "T00 ERR ... 2023-9-1 5:25:41 Removed 0 basisfunction from inverse overlap matrix\r\n",
+      "T00 ERR ... 2023-9-1 5:25:41 Convergence Options:\r\n",
       "T00 ERR ... \t\t Delta E [Ha]: 1e-07\r\n",
       "T00 ERR ... \t\t DIIS max error: 1e-07\r\n",
       "T00 ERR ... \t\t DIIS histlength: 20\r\n",
@@ -2462,10 +2462,10 @@
       "T00 ERR ... \t\t Levelshift[Ha]: 0\r\n",
       "T00 ERR ... \t\t Levelshift end: 0.2\r\n",
       "T00 ERR ... \t\t Mixing Parameter alpha: 0.7\r\n",
-      "T00 ERR ... 2023-8-25 5:27:46 Setup invariant parts of Electron Repulsion integrals \r\n",
-      "T00 ERR ... 2023-8-25 5:27:46 Constructed independent particle hamiltonian \r\n",
-      "T00 ERR ... 2023-8-25 5:27:46 Nuclear Repulsion Energy is 206.268375\r\n",
-      "T00 ERR ... 2023-8-25 5:27:46 2952 External sites\r\n",
+      "T00 ERR ... 2023-9-1 5:25:42 Setup invariant parts of Electron Repulsion integrals \r\n",
+      "T00 ERR ... 2023-9-1 5:25:42 Constructed independent particle hamiltonian \r\n",
+      "T00 ERR ... 2023-9-1 5:25:42 Nuclear Repulsion Energy is 206.268375\r\n",
+      "T00 ERR ... 2023-9-1 5:25:42 2952 External sites\r\n",
       "T00 ERR ...  Name      Coordinates[a0]     charge[e]         dipole[e*a0]    \r\n",
       "T00 ERR ...   C   +18.3248 +17.5402 +34.3429   -0.1516   +0.0000 +0.0000 +0.0000\r\n",
       "T00 ERR ...   C   +18.6044 +20.1066 +34.4454   -0.2050   +0.0000 +0.0000 +0.0000\r\n",
@@ -2519,96 +2519,96 @@
       "T00 ERR ...   C   +20.3070 +16.9618 -14.4877   -0.1503   +0.0000 +0.0000 +0.0000\r\n",
       "T00 ERR ...               ... (2902 sites not displayed)\r\n",
       "\r\n",
-      "T00 ERR ... 2023-8-25 5:27:47 Filled DFT external multipole potential matrix\r\n",
-      "T00 ERR ... 2023-8-25 5:27:47 Nuclei-external site interaction energy 0.0020705494\r\n",
-      "T00 ERR ... 2023-8-25 5:27:47 Using hybrid functional with alpha=0.25\r\n",
-      "T00 ERR ... 2023-8-25 5:27:48 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
-      "T00 ERR ... 2023-8-25 5:27:48 Setup Initial Guess using: atom\r\n",
-      "T00 ERR ... 2023-8-25 5:27:48 Calculating atom density for Cadding at \r\n",
+      "T00 ERR ... 2023-9-1 5:25:43 Filled DFT external multipole potential matrix\r\n",
+      "T00 ERR ... 2023-9-1 5:25:43 Nuclei-external site interaction energy 0.0020705494\r\n",
+      "T00 ERR ... 2023-9-1 5:25:43 Using hybrid functional with alpha=0.25\r\n",
+      "T00 ERR ... 2023-9-1 5:25:43 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
+      "T00 ERR ... 2023-9-1 5:25:43 Setup Initial Guess using: atom\r\n",
+      "T00 ERR ... 2023-9-1 5:25:43 Calculating atom density for Cadding at \r\n",
       " position\r\n",
       "\r\n",
-      "T00 ERR ... 2023-8-25 5:27:49 Calculating atom density for Sadding at \r\n",
+      "T00 ERR ... 2023-9-1 5:25:44 Calculating atom density for Sadding at \r\n",
       " position\r\n",
       "\r\n",
-      "T00 ERR ... 2023-8-25 5:27:50 Calculating atom density for Hadding at \r\n",
+      "T00 ERR ... 2023-9-1 5:25:45 Calculating atom density for Hadding at \r\n",
       " position\r\n",
       "\r\n",
-      "T00 ERR ... 2023-8-25 5:27:51 STARTING SCF cycle\r\n",
+      "T00 ERR ... 2023-9-1 5:25:46 STARTING SCF cycle\r\n",
       "T00 ERR ...  --------------------------------------------------------------------------\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:27:51 Iteration 1 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:27:51 Total Energy -550.085568308\r\n",
-      "T00 ERR ... 2023-8-25 5:27:51 DIIs error 0.199813686901\r\n",
-      "T00 ERR ... 2023-8-25 5:27:51 Delta Etot 0\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:27:51 Iteration 2 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:27:51 Total Energy -550.149966224\r\n",
-      "T00 ERR ... 2023-8-25 5:27:51 DIIs error 0.1259487816\r\n",
-      "T00 ERR ... 2023-8-25 5:27:51 Delta Etot -0.0643979164361\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:27:51 Iteration 3 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:27:52 Total Energy -550.183102233\r\n",
-      "T00 ERR ... 2023-8-25 5:27:52 DIIs error 0.0830856173014\r\n",
-      "T00 ERR ... 2023-8-25 5:27:52 Delta Etot -0.0331360088483\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:27:52 Iteration 4 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:27:52 Total Energy -550.248482102\r\n",
-      "T00 ERR ... 2023-8-25 5:27:52 DIIs error 0.0178593731331\r\n",
-      "T00 ERR ... 2023-8-25 5:27:52 Delta Etot -0.0653798694802\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:27:52 Iteration 5 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:27:52 Total Energy -550.249359132\r\n",
-      "T00 ERR ... 2023-8-25 5:27:52 DIIs error 0.0151290032434\r\n",
-      "T00 ERR ... 2023-8-25 5:27:52 Delta Etot -0.000877030218589\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:27:52 Iteration 6 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:27:53 Total Energy -550.251505345\r\n",
-      "T00 ERR ... 2023-8-25 5:27:53 DIIs error 0.00316902860078\r\n",
-      "T00 ERR ... 2023-8-25 5:27:53 Delta Etot -0.00214621286466\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:27:53 Iteration 7 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:27:53 Total Energy -550.251335563\r\n",
-      "T00 ERR ... 2023-8-25 5:27:53 DIIs error 0.00439598524425\r\n",
-      "T00 ERR ... 2023-8-25 5:27:53 Delta Etot 0.000169782598846\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:27:53 Iteration 8 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:27:54 Total Energy -550.251637988\r\n",
-      "T00 ERR ... 2023-8-25 5:27:54 DIIs error 0.000892710692505\r\n",
-      "T00 ERR ... 2023-8-25 5:27:54 Delta Etot -0.000302425524751\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:27:54 Iteration 9 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:27:54 Total Energy -550.251646292\r\n",
-      "T00 ERR ... 2023-8-25 5:27:54 DIIs error 1.59060069719e-05\r\n",
-      "T00 ERR ... 2023-8-25 5:27:54 Delta Etot -8.30335011415e-06\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:27:54 Iteration 10 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:27:54 Total Energy -550.251646294\r\n",
-      "T00 ERR ... 2023-8-25 5:27:54 DIIs error 9.32906562111e-06\r\n",
-      "T00 ERR ... 2023-8-25 5:27:54 Delta Etot -2.04704520002e-09\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:27:54 Iteration 11 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:27:55 Total Energy -550.251646294\r\n",
-      "T00 ERR ... 2023-8-25 5:27:55 DIIs error 3.19171037856e-06\r\n",
-      "T00 ERR ... 2023-8-25 5:27:55 Delta Etot -7.31347427063e-10\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:27:55 Iteration 12 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:27:55 Total Energy -550.251646295\r\n",
-      "T00 ERR ... 2023-8-25 5:27:55 DIIs error 3.41304243996e-07\r\n",
-      "T00 ERR ... 2023-8-25 5:27:55 Delta Etot -1.22213350551e-10\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:27:55 Iteration 13 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:27:55 Total Energy -550.251646295\r\n",
-      "T00 ERR ... 2023-8-25 5:27:55 DIIs error 2.12495324127e-07\r\n",
-      "T00 ERR ... 2023-8-25 5:27:55 Delta Etot -4.32009983342e-12\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:27:55 Iteration 14 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:27:56 Total Energy -550.251646295\r\n",
-      "T00 ERR ... 2023-8-25 5:27:56 DIIs error 2.27911822848e-08\r\n",
-      "T00 ERR ... 2023-8-25 5:27:56 Delta Etot 6.8212102633e-13\r\n",
-      "T00 ERR ... 2023-8-25 5:27:56 Total Energy has converged to 6.82121026e-13[Ha] after 14 iterations. DIIS error is converged up to 2.27911823e-08\r\n",
-      "T00 ERR ... 2023-8-25 5:27:56 Final Single Point Energy -550.251646295 Ha\r\n",
-      "T00 ERR ... 2023-8-25 5:27:56 Final Local Exc contribution -36.714180508 Ha\r\n",
-      "T00 ERR ... 2023-8-25 5:27:56 Final Non Local Ex contribution -11.5452624665 Ha\r\n",
+      "T00 ERR ... 2023-9-1 5:25:46 Iteration 1 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:25:46 Total Energy -550.085568308\r\n",
+      "T00 ERR ... 2023-9-1 5:25:46 DIIs error 0.199813686901\r\n",
+      "T00 ERR ... 2023-9-1 5:25:46 Delta Etot 0\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:25:46 Iteration 2 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:25:46 Total Energy -550.149966224\r\n",
+      "T00 ERR ... 2023-9-1 5:25:46 DIIs error 0.1259487816\r\n",
+      "T00 ERR ... 2023-9-1 5:25:46 Delta Etot -0.0643979164355\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:25:46 Iteration 3 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:25:47 Total Energy -550.183102233\r\n",
+      "T00 ERR ... 2023-9-1 5:25:47 DIIs error 0.0830856173014\r\n",
+      "T00 ERR ... 2023-9-1 5:25:47 Delta Etot -0.033136008848\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:25:47 Iteration 4 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:25:47 Total Energy -550.248482102\r\n",
+      "T00 ERR ... 2023-9-1 5:25:47 DIIs error 0.0178593731331\r\n",
+      "T00 ERR ... 2023-9-1 5:25:47 Delta Etot -0.0653798694809\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:25:47 Iteration 5 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:25:47 Total Energy -550.249359132\r\n",
+      "T00 ERR ... 2023-9-1 5:25:47 DIIs error 0.0151290032434\r\n",
+      "T00 ERR ... 2023-9-1 5:25:47 Delta Etot -0.000877030217225\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:25:47 Iteration 6 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:25:48 Total Energy -550.251505345\r\n",
+      "T00 ERR ... 2023-9-1 5:25:48 DIIs error 0.00316902860081\r\n",
+      "T00 ERR ... 2023-9-1 5:25:48 Delta Etot -0.00214621286432\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:25:48 Iteration 7 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:25:48 Total Energy -550.251335563\r\n",
+      "T00 ERR ... 2023-9-1 5:25:48 DIIs error 0.00439598524426\r\n",
+      "T00 ERR ... 2023-9-1 5:25:48 Delta Etot 0.000169782596913\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:25:48 Iteration 8 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:25:48 Total Energy -550.251637988\r\n",
+      "T00 ERR ... 2023-9-1 5:25:48 DIIs error 0.000892710693118\r\n",
+      "T00 ERR ... 2023-9-1 5:25:48 Delta Etot -0.000302425525206\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:25:48 Iteration 9 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:25:49 Total Energy -550.251646292\r\n",
+      "T00 ERR ... 2023-9-1 5:25:49 DIIs error 1.59060069568e-05\r\n",
+      "T00 ERR ... 2023-9-1 5:25:49 Delta Etot -8.30334909097e-06\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:25:49 Iteration 10 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:25:49 Total Energy -550.251646294\r\n",
+      "T00 ERR ... 2023-9-1 5:25:49 DIIs error 9.32906563018e-06\r\n",
+      "T00 ERR ... 2023-9-1 5:25:49 Delta Etot -2.04863681574e-09\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:25:49 Iteration 11 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:25:49 Total Energy -550.251646294\r\n",
+      "T00 ERR ... 2023-9-1 5:25:49 DIIs error 3.19171036956e-06\r\n",
+      "T00 ERR ... 2023-9-1 5:25:49 Delta Etot -7.29301063984e-10\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:25:49 Iteration 12 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:25:50 Total Energy -550.251646295\r\n",
+      "T00 ERR ... 2023-9-1 5:25:50 DIIs error 3.41304245409e-07\r\n",
+      "T00 ERR ... 2023-9-1 5:25:50 Delta Etot -1.23009158415e-10\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:25:50 Iteration 13 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:25:50 Total Energy -550.251646295\r\n",
+      "T00 ERR ... 2023-9-1 5:25:50 DIIs error 2.12495321882e-07\r\n",
+      "T00 ERR ... 2023-9-1 5:25:50 Delta Etot -3.41060513165e-12\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:25:50 Iteration 14 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:25:50 Total Energy -550.251646295\r\n",
+      "T00 ERR ... 2023-9-1 5:25:50 DIIs error 2.2791185413e-08\r\n",
+      "T00 ERR ... 2023-9-1 5:25:50 Delta Etot -4.54747350886e-13\r\n",
+      "T00 ERR ... 2023-9-1 5:25:50 Total Energy has converged to -4.54747351e-13[Ha] after 14 iterations. DIIS error is converged up to 2.27911854e-08\r\n",
+      "T00 ERR ... 2023-9-1 5:25:50 Final Single Point Energy -550.251646295 Ha\r\n",
+      "T00 ERR ... 2023-9-1 5:25:50 Final Local Exc contribution -36.714180508 Ha\r\n",
+      "T00 ERR ... 2023-9-1 5:25:50 Final Non Local Ex contribution -11.5452624665 Ha\r\n",
       "T00 ERR ...   Orbital energies: \r\n",
       "T00 ERR ...   index occupation energy(Hartree) \r\n",
       "T00 ERR ...      0      2   -88.9723078261\r\n",
@@ -2668,17 +2668,17 @@
       "T00 ERR ...     54      0   +1.6255836440\r\n",
       "T00 ERR ...     55      0   +1.8651641973\r\n",
       "T00 ERR ...     56      0   +1.9759184857\r\n",
-      "T00 ERR ... 2023-8-25 5:27:56 Electric Dipole is[e*bohr]:\r\n",
+      "T00 ERR ... 2023-9-1 5:25:50 Electric Dipole is[e*bohr]:\r\n",
       "\t\t dx=-0.244286847414\r\n",
       "\t\t dy=0.0461309778123\r\n",
-      "\t\t dz=-0.127185037773\r\n",
+      "\t\t dz=-0.127185037772\r\n",
       "T00 ERR ... Writing result to temp.orb\r\n",
-      "T00 ERR ... 2023-8-25 5:27:56 DFT calculation took 9.673524898 seconds.\r\n",
-      "T00 ERR ... 2023-8-25 5:27:56 RPA level range [0:56]\r\n",
-      "T00 ERR ... 2023-8-25 5:27:56 GW  level range [0:56]\r\n",
-      "T00 ERR ... 2023-8-25 5:27:56 BSE level range occ[0:21]  virt[22:56]\r\n",
+      "T00 ERR ... 2023-9-1 5:25:50 DFT calculation took 8.975569811 seconds.\r\n",
+      "T00 ERR ... 2023-9-1 5:25:50 RPA level range [0:56]\r\n",
+      "T00 ERR ... 2023-9-1 5:25:50 GW  level range [0:56]\r\n",
+      "T00 ERR ... 2023-9-1 5:25:50 BSE level range occ[0:21]  virt[22:56]\r\n",
       "T00 ERR ...  BSE type: full\r\n",
-      "T00 ERR ... 2023-8-25 5:27:56 BSE Hamiltonian has size 1540x1540\r\n",
+      "T00 ERR ... 2023-9-1 5:25:50 BSE Hamiltonian has size 1540x1540\r\n",
       "T00 ERR ...  BSE without Hqp offdiagonal elements\r\n",
       "T00 ERR ...  Running GW as: G0W0\r\n",
       "T00 ERR ...  qp_sc_limit [Hartree]: 1e-05\r\n",
@@ -2693,9 +2693,9 @@
       "T00 ERR ...  QP solver: grid\r\n",
       "T00 ERR ...  QP grid steps: 1001\r\n",
       "T00 ERR ...  QP grid spacing: 0.001\r\n",
-      "T00 ERR ... 2023-8-25 5:27:56 Using 4 threads\r\n",
-      "T00 ERR ... 2023-8-25 5:27:56 Using native Eigen implementation, no BLAS overload \r\n",
-      "T00 ERR ... 2023-8-25 5:27:56 Molecule Coordinates [A] \r\n",
+      "T00 ERR ... 2023-9-1 5:25:50 Using 4 threads\r\n",
+      "T00 ERR ... 2023-9-1 5:25:50 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2023-9-1 5:25:50 Molecule Coordinates [A] \r\n",
       "T00 ERR ...     0    C   7.2498 5.9987 6.9816\r\n",
       "T00 ERR ...     1    C   8.3941 5.2905 7.2231\r\n",
       "T00 ERR ...     2    S   9.4238 6.1259 8.2255\r\n",
@@ -2705,20 +2705,20 @@
       "T00 ERR ...     6    H   8.6517 4.3152 6.8421\r\n",
       "T00 ERR ...     7    H   8.6666 8.2851 8.9679\r\n",
       "T00 ERR ...     8    H   6.4528 7.9674 7.5999\r\n",
-      "T00 ERR ... 2023-8-25 5:27:56 DFT data was created by xtp\r\n",
-      "T00 ERR ... 2023-8-25 5:27:56 Loaded DFT Basis Set 3-21G\r\n",
-      "T00 ERR ... 2023-8-25 5:27:56 Filled DFT Basis of size 57\r\n",
-      "T00 ERR ... 2023-8-25 5:27:56 Loaded Auxbasis Set aux-def2-svp\r\n",
-      "T00 ERR ... 2023-8-25 5:27:56 Filled Auxbasis of size 310\r\n",
-      "T00 ERR ... 2023-8-25 5:27:56 Calculating Mmn_beta (3-center-repulsion x orbitals)  \r\n",
-      "T00 ERR ... 2023-8-25 5:27:56 Calculated Mmn_beta (3-center-repulsion x orbitals)  \r\n",
-      "T00 ERR ... 2023-8-25 5:27:56 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH\r\n",
-      "T00 ERR ... 2023-8-25 5:27:56 Set hybrid exchange factor: 0.25\r\n",
-      "T00 ERR ... 2023-8-25 5:27:56 Calculated exchange-correlation expectation values \r\n",
-      "T00 ERR ... 2023-8-25 5:27:56 Calculated Hartree exchange contribution\r\n",
-      "T00 ERR ... 2023-8-25 5:27:56 Scissor shifting DFT energies by: 0 Hrt\r\n",
-      "T00 ERR ... 2023-8-25 5:27:58 Not converged PQP states are:0\r\n",
-      "T00 ERR ... 2023-8-25 5:27:58 Increase the grid search interval\r\n",
+      "T00 ERR ... 2023-9-1 5:25:50 DFT data was created by xtp\r\n",
+      "T00 ERR ... 2023-9-1 5:25:50 Loaded DFT Basis Set 3-21G\r\n",
+      "T00 ERR ... 2023-9-1 5:25:50 Filled DFT Basis of size 57\r\n",
+      "T00 ERR ... 2023-9-1 5:25:50 Loaded Auxbasis Set aux-def2-svp\r\n",
+      "T00 ERR ... 2023-9-1 5:25:50 Filled Auxbasis of size 310\r\n",
+      "T00 ERR ... 2023-9-1 5:25:50 Calculating Mmn_beta (3-center-repulsion x orbitals)  \r\n",
+      "T00 ERR ... 2023-9-1 5:25:51 Calculated Mmn_beta (3-center-repulsion x orbitals)  \r\n",
+      "T00 ERR ... 2023-9-1 5:25:51 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH\r\n",
+      "T00 ERR ... 2023-9-1 5:25:51 Set hybrid exchange factor: 0.25\r\n",
+      "T00 ERR ... 2023-9-1 5:25:51 Calculated exchange-correlation expectation values \r\n",
+      "T00 ERR ... 2023-9-1 5:25:51 Calculated Hartree exchange contribution\r\n",
+      "T00 ERR ... 2023-9-1 5:25:51 Scissor shifting DFT energies by: 0 Hrt\r\n",
+      "T00 ERR ... 2023-9-1 5:25:53 Not converged PQP states are:0\r\n",
+      "T00 ERR ... 2023-9-1 5:25:53 Increase the grid search interval\r\n",
       "T00 ERR ...   ====== Perturbative quasiparticle energies (Hartree) ====== \r\n",
       "T00 ERR ...    DeltaHLGap = +0.166652 Hartree\r\n",
       "T00 ERR ...   Level =    0 DFT = -88.9723 VXC = -4.8359 S-X = -7.2740 S-C = -11.0373 GWA = -102.4478\r\n",
@@ -2778,8 +2778,8 @@
       "T00 ERR ...   Level =   54 DFT = +1.6256 VXC = -0.3929 S-X = -0.1275 S-C = -0.0612 GWA = +1.8298\r\n",
       "T00 ERR ...   Level =   55 DFT = +1.8652 VXC = -0.3878 S-X = -0.1149 S-C = +0.0083 GWA = +2.1464\r\n",
       "T00 ERR ...   Level =   56 DFT = +1.9759 VXC = -0.3805 S-X = -0.1061 S-C = -0.0419 GWA = +2.2084\r\n",
-      "T00 ERR ... 2023-8-25 5:27:58 Calculated offdiagonal part of Sigma  \r\n",
-      "T00 ERR ... 2023-8-25 5:27:58 Full quasiparticle Hamiltonian  \r\n",
+      "T00 ERR ... 2023-9-1 5:25:53 Calculated offdiagonal part of Sigma  \r\n",
+      "T00 ERR ... 2023-9-1 5:25:53 Full quasiparticle Hamiltonian  \r\n",
       "T00 ERR ...   ====== Diagonalized quasiparticle energies (Hartree) ====== \r\n",
       "T00 ERR ...   Level =    0 PQP = -102.447805 DQP = -102.447831 \r\n",
       "T00 ERR ...   Level =    1 PQP = -10.513718 DQP = -10.514032 \r\n",
@@ -2838,31 +2838,31 @@
       "T00 ERR ...   Level =   54 PQP = +1.829840 DQP = +1.835975 \r\n",
       "T00 ERR ...   Level =   55 PQP = +2.146378 DQP = +2.156691 \r\n",
       "T00 ERR ...   Level =   56 PQP = +2.208405 DQP = +2.233251 \r\n",
-      "T00 ERR ... 2023-8-25 5:27:58 Diagonalized QP Hamiltonian  \r\n",
-      "T00 ERR ... 2023-8-25 5:27:58 GW calculation took 2.076776784 seconds.\r\n",
-      "T00 ERR ... 2023-8-25 5:27:58 Setup Full triplet hamiltonian \r\n",
-      "T00 ERR ... 2023-8-25 5:27:58 Davidson Solver using 4 threads.\r\n",
-      "T00 ERR ... 2023-8-25 5:27:58 Tolerance : 0.0001\r\n",
-      "T00 ERR ... 2023-8-25 5:27:58 DPR Correction\r\n",
-      "T00 ERR ... 2023-8-25 5:27:58 Matrix size : 1540x1540\r\n",
-      "T00 ERR ... 2023-8-25 5:27:58 iter\tSearch Space\tNorm\r\n",
-      "T00 ERR ... 2023-8-25 5:27:59    0          200 \t 7.96e-02 \t  0.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:28:0    1          310 \t 1.04e-02 \t  0.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:28:2    2          420 \t 6.95e-04 \t 46.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:28:5    3          482 \t 5.87e-05 \t 100.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:28:5 Davidson converged after 3 iterations.\r\n",
-      "T00 ERR ... 2023-8-25 5:28:5-----------------------------------\r\n",
-      "T00 ERR ... 2023-8-25 5:28:5- Davidson ran for 6.788343478secs.\r\n",
-      "T00 ERR ... 2023-8-25 5:28:5-----------------------------------\r\n",
-      "T00 ERR ... 2023-8-25 5:28:5 Solved BSE for triplets \r\n",
+      "T00 ERR ... 2023-9-1 5:25:53 Diagonalized QP Hamiltonian  \r\n",
+      "T00 ERR ... 2023-9-1 5:25:53 GW calculation took 2.031159619 seconds.\r\n",
+      "T00 ERR ... 2023-9-1 5:25:53 Setup Full triplet hamiltonian \r\n",
+      "T00 ERR ... 2023-9-1 5:25:53 Davidson Solver using 4 threads.\r\n",
+      "T00 ERR ... 2023-9-1 5:25:53 Tolerance : 0.0001\r\n",
+      "T00 ERR ... 2023-9-1 5:25:53 DPR Correction\r\n",
+      "T00 ERR ... 2023-9-1 5:25:53 Matrix size : 1540x1540\r\n",
+      "T00 ERR ... 2023-9-1 5:25:53 iter\tSearch Space\tNorm\r\n",
+      "T00 ERR ... 2023-9-1 5:25:53    0          200 \t 7.96e-02 \t  0.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:25:55    1          310 \t 1.04e-02 \t  0.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:25:57    2          420 \t 6.95e-04 \t 46.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:26:0    3          482 \t 5.87e-05 \t 100.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:26:0 Davidson converged after 3 iterations.\r\n",
+      "T00 ERR ... 2023-9-1 5:26:0-----------------------------------\r\n",
+      "T00 ERR ... 2023-9-1 5:26:0- Davidson ran for 6.888935834secs.\r\n",
+      "T00 ERR ... 2023-9-1 5:26:0-----------------------------------\r\n",
+      "T00 ERR ... 2023-9-1 5:26:0 Solved BSE for triplets \r\n",
       "T00 ERR ...   ====== triplet energies (eV) ====== \r\n",
-      "T00 ERR ...   T =    1 Omega = +3.818144274952 eV  lamdba = +324.77 nm <FT> = +12.4646 <K_d> = -8.6464\r\n",
+      "T00 ERR ...   T =    1 Omega = +3.818144274953 eV  lamdba = +324.77 nm <FT> = +12.4646 <K_d> = -8.6464\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+0    : 95.0%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =    2 Omega = +4.700383803468 eV  lamdba = +263.81 nm <FT> = +12.1069 <K_d> = -7.4065\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+0    : 95.0%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =    3 Omega = +6.160338379652 eV  lamdba = +201.29 nm <FT> = +14.1197 <K_d> = -7.9594\r\n",
+      "T00 ERR ...   T =    3 Omega = +6.160338379653 eV  lamdba = +201.29 nm <FT> = +14.1197 <K_d> = -7.9594\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+2    : 62.0%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =    4 Omega = +6.724265668356 eV  lamdba = +184.41 nm <FT> = +14.2503 <K_d> = -7.5260\r\n",
@@ -2886,7 +2886,7 @@
       "T00 ERR ...   T =   10 Omega = +8.868063186402 eV  lamdba = +139.83 nm <FT> = +16.9033 <K_d> = -8.0353\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+1    : 65.9%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   11 Omega = +8.895186988330 eV  lamdba = +139.40 nm <FT> = +15.7561 <K_d> = -6.8609\r\n",
+      "T00 ERR ...   T =   11 Omega = +8.895186988329 eV  lamdba = +139.40 nm <FT> = +15.7561 <K_d> = -6.8609\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+4    : 71.5%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   12 Omega = +8.968190542032 eV  lamdba = +138.27 nm <FT> = +15.4781 <K_d> = -6.5099\r\n",
@@ -2903,7 +2903,7 @@
       "T00 ERR ...   T =   16 Omega = +9.884802814828 eV  lamdba = +125.45 nm <FT> = +17.0629 <K_d> = -7.1781\r\n",
       "T00 ERR ...            HOMO-6   -> LUMO+0    : 88.0%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   17 Omega = +10.108273903769 eV  lamdba = +122.67 nm <FT> = +16.3849 <K_d> = -6.2767\r\n",
+      "T00 ERR ...   T =   17 Omega = +10.108273903770 eV  lamdba = +122.67 nm <FT> = +16.3849 <K_d> = -6.2767\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+5    : 84.5%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   18 Omega = +10.365480657141 eV  lamdba = +119.63 nm <FT> = +16.6468 <K_d> = -6.2813\r\n",
@@ -2916,7 +2916,7 @@
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   21 Omega = +10.898920646066 eV  lamdba = +113.77 nm <FT> = +17.6234 <K_d> = -6.7245\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   22 Omega = +11.003482183132 eV  lamdba = +112.69 nm <FT> = +17.1337 <K_d> = -6.1302\r\n",
+      "T00 ERR ...   T =   22 Omega = +11.003482183133 eV  lamdba = +112.69 nm <FT> = +17.1337 <K_d> = -6.1302\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   23 Omega = +11.042506156230 eV  lamdba = +112.29 nm <FT> = +17.8604 <K_d> = -6.8179\r\n",
       "T00 ERR ...            HOMO-5   -> LUMO+2    : 69.6%\r\n",
@@ -2925,7 +2925,7 @@
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   25 Omega = +11.126230816243 eV  lamdba = +111.45 nm <FT> = +18.3692 <K_d> = -7.2430\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   26 Omega = +11.331272108259 eV  lamdba = +109.43 nm <FT> = +17.6818 <K_d> = -6.3505\r\n",
+      "T00 ERR ...   T =   26 Omega = +11.331272108260 eV  lamdba = +109.43 nm <FT> = +17.6818 <K_d> = -6.3505\r\n",
       "T00 ERR ...            HOMO-5   -> LUMO+1    : 50.4%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   27 Omega = +11.508735747249 eV  lamdba = +107.74 nm <FT> = +18.6907 <K_d> = -7.1819\r\n",
@@ -2943,7 +2943,7 @@
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   33 Omega = +12.157545907923 eV  lamdba = +101.99 nm <FT> = +20.0727 <K_d> = -7.9151\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   34 Omega = +12.211215681369 eV  lamdba = +101.55 nm <FT> = +19.0990 <K_d> = -6.8878\r\n",
+      "T00 ERR ...   T =   34 Omega = +12.211215681370 eV  lamdba = +101.55 nm <FT> = +19.0990 <K_d> = -6.8878\r\n",
       "T00 ERR ...            HOMO-6   -> LUMO+2    : 51.7%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   35 Omega = +12.260441434391 eV  lamdba = +101.14 nm <FT> = +20.2778 <K_d> = -8.0173\r\n",
@@ -2951,27 +2951,27 @@
       "T00 ERR ...   T =   36 Omega = +12.531466277604 eV  lamdba = +98.95 nm <FT> = +19.3627 <K_d> = -6.8312\r\n",
       "T00 ERR ...            HOMO-6   -> LUMO+1    : 52.8%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   37 Omega = +12.710559787059 eV  lamdba = +97.56 nm <FT> = +19.5523 <K_d> = -6.8418\r\n",
+      "T00 ERR ...   T =   37 Omega = +12.710559787058 eV  lamdba = +97.56 nm <FT> = +19.5523 <K_d> = -6.8418\r\n",
       "T00 ERR ...            HOMO-5   -> LUMO+4    : 64.2%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   38 Omega = +12.850544800578 eV  lamdba = +96.49 nm <FT> = +20.3996 <K_d> = -7.5491\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   39 Omega = +13.150170832344 eV  lamdba = +94.30 nm <FT> = +19.7722 <K_d> = -6.6221\r\n",
+      "T00 ERR ...   T =   39 Omega = +13.150170832342 eV  lamdba = +94.30 nm <FT> = +19.7722 <K_d> = -6.6221\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+8    : 92.1%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   40 Omega = +13.189696254018 eV  lamdba = +94.01 nm <FT> = +20.6157 <K_d> = -7.4260\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   41 Omega = +13.242730669188 eV  lamdba = +93.64 nm <FT> = +19.6448 <K_d> = -6.4020\r\n",
+      "T00 ERR ...   T =   41 Omega = +13.242730669187 eV  lamdba = +93.64 nm <FT> = +19.6448 <K_d> = -6.4020\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   42 Omega = +13.364411234681 eV  lamdba = +92.78 nm <FT> = +19.6325 <K_d> = -6.2681\r\n",
+      "T00 ERR ...   T =   42 Omega = +13.364411234682 eV  lamdba = +92.78 nm <FT> = +19.6325 <K_d> = -6.2681\r\n",
       "T00 ERR ...            HOMO-7   -> LUMO+0    : 69.5%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   43 Omega = +13.573118670495 eV  lamdba = +91.36 nm <FT> = +19.5459 <K_d> = -5.9728\r\n",
+      "T00 ERR ...   T =   43 Omega = +13.573118670494 eV  lamdba = +91.36 nm <FT> = +19.5459 <K_d> = -5.9728\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+5    : 77.2%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   44 Omega = +13.748499637786 eV  lamdba = +90.19 nm <FT> = +19.6110 <K_d> = -5.8625\r\n",
+      "T00 ERR ...   T =   44 Omega = +13.748499637785 eV  lamdba = +90.19 nm <FT> = +19.6110 <K_d> = -5.8625\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   45 Omega = +13.762662140951 eV  lamdba = +90.10 nm <FT> = +20.6509 <K_d> = -6.8883\r\n",
+      "T00 ERR ...   T =   45 Omega = +13.762662140950 eV  lamdba = +90.10 nm <FT> = +20.6509 <K_d> = -6.8883\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   46 Omega = +14.000547357804 eV  lamdba = +88.57 nm <FT> = +20.7157 <K_d> = -6.7152\r\n",
       "T00 ERR ...            HOMO-8   -> LUMO+0    : 82.2%\r\n",
@@ -2995,10 +2995,10 @@
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   54 Omega = +14.911865306676 eV  lamdba = +83.16 nm <FT> = +21.5240 <K_d> = -6.6121\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   55 Omega = +15.023612400468 eV  lamdba = +82.54 nm <FT> = +21.7553 <K_d> = -6.7317\r\n",
+      "T00 ERR ...   T =   55 Omega = +15.023612400469 eV  lamdba = +82.54 nm <FT> = +21.7553 <K_d> = -6.7317\r\n",
       "T00 ERR ...            HOMO-7   -> LUMO+2    : 67.4%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   56 Omega = +15.096982424194 eV  lamdba = +82.14 nm <FT> = +21.5109 <K_d> = -6.4140\r\n",
+      "T00 ERR ...   T =   56 Omega = +15.096982424193 eV  lamdba = +82.14 nm <FT> = +21.5109 <K_d> = -6.4140\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+9    : 90.8%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   57 Omega = +15.281667023801 eV  lamdba = +81.14 nm <FT> = +21.2658 <K_d> = -5.9842\r\n",
@@ -3006,7 +3006,7 @@
       "T00 ERR ...   T =   58 Omega = +15.418273188636 eV  lamdba = +80.42 nm <FT> = +21.6049 <K_d> = -6.1867\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+9    : 72.4%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   59 Omega = +15.445957717729 eV  lamdba = +80.28 nm <FT> = +22.0825 <K_d> = -6.6365\r\n",
+      "T00 ERR ...   T =   59 Omega = +15.445957717730 eV  lamdba = +80.28 nm <FT> = +22.0825 <K_d> = -6.6365\r\n",
       "T00 ERR ...            HOMO-7   -> LUMO+1    : 54.9%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   60 Omega = +15.702647139990 eV  lamdba = +78.97 nm <FT> = +21.2964 <K_d> = -5.5938\r\n",
@@ -3016,10 +3016,10 @@
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   62 Omega = +15.794237212927 eV  lamdba = +78.51 nm <FT> = +22.3890 <K_d> = -6.5948\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   63 Omega = +15.887784443830 eV  lamdba = +78.05 nm <FT> = +21.9590 <K_d> = -6.0713\r\n",
+      "T00 ERR ...   T =   63 Omega = +15.887784443829 eV  lamdba = +78.05 nm <FT> = +21.9590 <K_d> = -6.0713\r\n",
       "T00 ERR ...            HOMO-4   -> LUMO+7    : 53.9%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   64 Omega = +15.927972286890 eV  lamdba = +77.85 nm <FT> = +22.8412 <K_d> = -6.9133\r\n",
+      "T00 ERR ...   T =   64 Omega = +15.927972286888 eV  lamdba = +77.85 nm <FT> = +22.8412 <K_d> = -6.9133\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+8    : 84.9%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   65 Omega = +16.046005198005 eV  lamdba = +77.28 nm <FT> = +22.2909 <K_d> = -6.2448\r\n",
@@ -3031,54 +3031,54 @@
       "T00 ERR ...   T =   68 Omega = +16.463292257125 eV  lamdba = +75.32 nm <FT> = +22.6421 <K_d> = -6.1788\r\n",
       "T00 ERR ...            HOMO-6   -> LUMO+7    : 55.2%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   69 Omega = +16.574264452736 eV  lamdba = +74.81 nm <FT> = +24.0419 <K_d> = -7.4677\r\n",
+      "T00 ERR ...   T =   69 Omega = +16.574264452737 eV  lamdba = +74.81 nm <FT> = +24.0419 <K_d> = -7.4677\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+10   : 80.7%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   70 Omega = +16.598967393838 eV  lamdba = +74.70 nm <FT> = +23.0431 <K_d> = -6.4442\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   71 Omega = +16.714574093452 eV  lamdba = +74.19 nm <FT> = +22.3848 <K_d> = -5.6702\r\n",
+      "T00 ERR ...   T =   71 Omega = +16.714574093453 eV  lamdba = +74.19 nm <FT> = +22.3848 <K_d> = -5.6702\r\n",
       "T00 ERR ...            HOMO-6   -> LUMO+6    : 61.3%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   72 Omega = +17.038817566683 eV  lamdba = +72.78 nm <FT> = +23.6233 <K_d> = -6.5845\r\n",
+      "T00 ERR ...   T =   72 Omega = +17.038817566684 eV  lamdba = +72.78 nm <FT> = +23.6233 <K_d> = -6.5845\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+10   : 94.5%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   73 Omega = +17.131114659346 eV  lamdba = +72.38 nm <FT> = +23.5008 <K_d> = -6.3697\r\n",
+      "T00 ERR ...   T =   73 Omega = +17.131114659345 eV  lamdba = +72.38 nm <FT> = +23.5008 <K_d> = -6.3697\r\n",
       "T00 ERR ...            HOMO-7   -> LUMO+4    : 52.3%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   74 Omega = +17.162778797202 eV  lamdba = +72.25 nm <FT> = +24.1407 <K_d> = -6.9780\r\n",
+      "T00 ERR ...   T =   74 Omega = +17.162778797201 eV  lamdba = +72.25 nm <FT> = +24.1407 <K_d> = -6.9780\r\n",
       "T00 ERR ...            HOMO-5   -> LUMO+8    : 54.8%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   75 Omega = +17.355343441572 eV  lamdba = +71.45 nm <FT> = +23.3563 <K_d> = -6.0009\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   76 Omega = +17.397706210722 eV  lamdba = +71.27 nm <FT> = +24.2158 <K_d> = -6.8181\r\n",
+      "T00 ERR ...   T =   76 Omega = +17.397706210721 eV  lamdba = +71.27 nm <FT> = +24.2158 <K_d> = -6.8181\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   77 Omega = +17.457811589559 eV  lamdba = +71.03 nm <FT> = +23.9638 <K_d> = -6.5059\r\n",
+      "T00 ERR ...   T =   77 Omega = +17.457811589558 eV  lamdba = +71.03 nm <FT> = +23.9638 <K_d> = -6.5059\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   78 Omega = +17.605477532238 eV  lamdba = +70.43 nm <FT> = +24.6710 <K_d> = -7.0655\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   79 Omega = +17.775680793352 eV  lamdba = +69.76 nm <FT> = +24.6533 <K_d> = -6.8776\r\n",
+      "T00 ERR ...   T =   79 Omega = +17.775680793351 eV  lamdba = +69.76 nm <FT> = +24.6533 <K_d> = -6.8776\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   80 Omega = +18.132657928380 eV  lamdba = +68.38 nm <FT> = +24.5860 <K_d> = -6.4533\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   81 Omega = +18.196865665537 eV  lamdba = +68.14 nm <FT> = +24.4517 <K_d> = -6.2548\r\n",
+      "T00 ERR ...   T =   81 Omega = +18.196865665536 eV  lamdba = +68.14 nm <FT> = +24.4517 <K_d> = -6.2548\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+11   : 62.4%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   82 Omega = +18.214602516957 eV  lamdba = +68.08 nm <FT> = +25.1588 <K_d> = -6.9442\r\n",
+      "T00 ERR ...   T =   82 Omega = +18.214602516956 eV  lamdba = +68.08 nm <FT> = +25.1588 <K_d> = -6.9442\r\n",
       "T00 ERR ...            HOMO-10  -> LUMO+0    : 50.6%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   83 Omega = +18.249197808495 eV  lamdba = +67.95 nm <FT> = +24.4812 <K_d> = -6.2320\r\n",
+      "T00 ERR ...   T =   83 Omega = +18.249197808494 eV  lamdba = +67.95 nm <FT> = +24.4812 <K_d> = -6.2320\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+9    : 63.9%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   84 Omega = +18.314048090542 eV  lamdba = +67.71 nm <FT> = +24.6667 <K_d> = -6.3526\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   85 Omega = +18.435237257632 eV  lamdba = +67.26 nm <FT> = +25.1407 <K_d> = -6.7055\r\n",
+      "T00 ERR ...   T =   85 Omega = +18.435237257631 eV  lamdba = +67.26 nm <FT> = +25.1407 <K_d> = -6.7055\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+11   : 56.7%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   86 Omega = +18.501699434417 eV  lamdba = +67.02 nm <FT> = +26.2721 <K_d> = -7.7704\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   87 Omega = +18.523702134461 eV  lamdba = +66.94 nm <FT> = +25.2808 <K_d> = -6.7571\r\n",
+      "T00 ERR ...   T =   87 Omega = +18.523702134460 eV  lamdba = +66.94 nm <FT> = +25.2808 <K_d> = -6.7571\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   88 Omega = +18.622429940186 eV  lamdba = +66.59 nm <FT> = +24.8507 <K_d> = -6.2283\r\n",
+      "T00 ERR ...   T =   88 Omega = +18.622429940185 eV  lamdba = +66.59 nm <FT> = +24.8507 <K_d> = -6.2283\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   89 Omega = +18.628712152280 eV  lamdba = +66.56 nm <FT> = +25.4731 <K_d> = -6.8444\r\n",
       "T00 ERR ...            HOMO-11  -> LUMO+0    : 92.8%\r\n",
@@ -3089,41 +3089,41 @@
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   92 Omega = +19.120040627454 eV  lamdba = +64.85 nm <FT> = +25.4977 <K_d> = -6.3777\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   93 Omega = +19.322600842757 eV  lamdba = +64.17 nm <FT> = +25.9881 <K_d> = -6.6655\r\n",
+      "T00 ERR ...   T =   93 Omega = +19.322600842756 eV  lamdba = +64.17 nm <FT> = +25.9881 <K_d> = -6.6655\r\n",
       "T00 ERR ...            HOMO-5   -> LUMO+9    : 68.0%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   94 Omega = +19.442816922448 eV  lamdba = +63.78 nm <FT> = +25.7062 <K_d> = -6.2633\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   95 Omega = +19.450489043883 eV  lamdba = +63.75 nm <FT> = +26.4481 <K_d> = -6.9976\r\n",
+      "T00 ERR ...   T =   95 Omega = +19.450489043884 eV  lamdba = +63.75 nm <FT> = +26.4481 <K_d> = -6.9976\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   96 Omega = +19.625262453691 eV  lamdba = +63.18 nm <FT> = +25.8605 <K_d> = -6.2353\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   97 Omega = +19.802692387602 eV  lamdba = +62.62 nm <FT> = +26.1547 <K_d> = -6.3520\r\n",
+      "T00 ERR ...   T =   97 Omega = +19.802692387603 eV  lamdba = +62.62 nm <FT> = +26.1547 <K_d> = -6.3520\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+12   : 88.7%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   98 Omega = +19.849919455285 eV  lamdba = +62.47 nm <FT> = +25.6859 <K_d> = -5.8360\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   99 Omega = +19.892712469764 eV  lamdba = +62.33 nm <FT> = +26.9051 <K_d> = -7.0124\r\n",
+      "T00 ERR ...   T =   99 Omega = +19.892712469765 eV  lamdba = +62.33 nm <FT> = +26.9051 <K_d> = -7.0124\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+14   : 51.8%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =  100 Omega = +20.092955330632 eV  lamdba = +61.71 nm <FT> = +27.0528 <K_d> = -6.9599\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+13   : 85.3%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ... 2023-8-25 5:28:5 Setup Full singlet hamiltonian \r\n",
-      "T00 ERR ... 2023-8-25 5:28:5 Davidson Solver using 4 threads.\r\n",
-      "T00 ERR ... 2023-8-25 5:28:5 Tolerance : 0.0001\r\n",
-      "T00 ERR ... 2023-8-25 5:28:5 DPR Correction\r\n",
-      "T00 ERR ... 2023-8-25 5:28:5 Matrix size : 1540x1540\r\n",
-      "T00 ERR ... 2023-8-25 5:28:5 iter\tSearch Space\tNorm\r\n",
-      "T00 ERR ... 2023-8-25 5:28:6    0          200 \t 2.29e-01 \t  0.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:28:7    1          310 \t 1.38e-02 \t  0.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:28:10    2          420 \t 8.44e-04 \t 47.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:28:13    3          480 \t 5.81e-05 \t 100.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:28:13 Davidson converged after 3 iterations.\r\n",
-      "T00 ERR ... 2023-8-25 5:28:13-----------------------------------\r\n",
-      "T00 ERR ... 2023-8-25 5:28:13- Davidson ran for 7.604664158secs.\r\n",
-      "T00 ERR ... 2023-8-25 5:28:13-----------------------------------\r\n",
-      "T00 ERR ... 2023-8-25 5:28:13 Solved BSE for singlets \r\n",
+      "T00 ERR ... 2023-9-1 5:26:0 Setup Full singlet hamiltonian \r\n",
+      "T00 ERR ... 2023-9-1 5:26:0 Davidson Solver using 4 threads.\r\n",
+      "T00 ERR ... 2023-9-1 5:26:0 Tolerance : 0.0001\r\n",
+      "T00 ERR ... 2023-9-1 5:26:0 DPR Correction\r\n",
+      "T00 ERR ... 2023-9-1 5:26:0 Matrix size : 1540x1540\r\n",
+      "T00 ERR ... 2023-9-1 5:26:0 iter\tSearch Space\tNorm\r\n",
+      "T00 ERR ... 2023-9-1 5:26:1    0          200 \t 2.29e-01 \t  0.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:26:2    1          310 \t 1.38e-02 \t  0.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:26:4    2          420 \t 8.44e-04 \t 47.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:26:8    3          480 \t 5.81e-05 \t 100.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:26:8 Davidson converged after 3 iterations.\r\n",
+      "T00 ERR ... 2023-9-1 5:26:8-----------------------------------\r\n",
+      "T00 ERR ... 2023-9-1 5:26:8- Davidson ran for 8.509751508secs.\r\n",
+      "T00 ERR ... 2023-9-1 5:26:8-----------------------------------\r\n",
+      "T00 ERR ... 2023-9-1 5:26:8 Solved BSE for singlets \r\n",
       "T00 ERR ...   ====== singlet energies (eV) ====== \r\n",
       "T00 ERR ...   S =    1 Omega = +6.277221403723 eV  lamdba = +197.54 nm <FT> = +12.4903 <K_x> = +0.6283 <K_d> = -6.8413\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.7165 dy = +0.1500 dz = -0.3083 |d|^2 = +0.6309 f = +0.0970\r\n",
@@ -3134,11 +3134,11 @@
       "T00 ERR ...            HOMO-0   -> LUMO+0    : 95.1%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    3 Omega = +7.602964057435 eV  lamdba = +163.09 nm <FT> = +13.7960 <K_x> = +0.3267 <K_d> = -6.5198\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0391 dy = +0.0062 dz = +0.0029 |d|^2 = +0.0016 f = +0.0003\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0391 dy = -0.0062 dz = -0.0029 |d|^2 = +0.0016 f = +0.0003\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+1    : 66.1%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    4 Omega = +7.686029367840 eV  lamdba = +161.33 nm <FT> = +14.0718 <K_x> = +0.3739 <K_d> = -6.7596\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0033 dy = +0.0172 dz = +0.0104 |d|^2 = +0.0004 f = +0.0001\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0033 dy = -0.0172 dz = -0.0104 |d|^2 = +0.0004 f = +0.0001\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+1    : 67.4%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    5 Omega = +8.213989300135 eV  lamdba = +150.96 nm <FT> = +14.5502 <K_x> = +0.5077 <K_d> = -6.8440\r\n",
@@ -3150,11 +3150,11 @@
       "T00 ERR ...            HOMO-0   -> LUMO+2    : 53.9%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    7 Omega = +8.639968781549 eV  lamdba = +143.52 nm <FT> = +14.6430 <K_x> = +0.8884 <K_d> = -6.8914\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0075 dy = -0.5999 dz = -0.3213 |d|^2 = +0.4632 f = +0.0980\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0075 dy = +0.5999 dz = +0.3213 |d|^2 = +0.4632 f = +0.0980\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+2    : 63.4%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    8 Omega = +8.950120029683 eV  lamdba = +138.55 nm <FT> = +14.9652 <K_x> = +0.3384 <K_d> = -6.3535\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0000 dy = +0.0043 dz = -0.0021 |d|^2 = +0.0000 f = +0.0000\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0000 dy = -0.0043 dz = +0.0021 |d|^2 = +0.0000 f = +0.0000\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+3    : 72.1%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    9 Omega = +9.225926971429 eV  lamdba = +134.40 nm <FT> = +15.3544 <K_x> = +0.1231 <K_d> = -6.2517\r\n",
@@ -3162,7 +3162,7 @@
       "T00 ERR ...            HOMO-0   -> LUMO+4    : 67.8%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   10 Omega = +9.438749684362 eV  lamdba = +131.37 nm <FT> = +15.1603 <K_x> = +0.1727 <K_d> = -5.8942\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0553 dy = +0.0532 dz = -0.0903 |d|^2 = +0.0140 f = +0.0032\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0553 dy = -0.0532 dz = +0.0903 |d|^2 = +0.0140 f = +0.0032\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+3    : 85.6%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   11 Omega = +9.562906736021 eV  lamdba = +129.67 nm <FT> = +16.1006 <K_x> = +0.2927 <K_d> = -6.8303\r\n",
@@ -3174,11 +3174,11 @@
       "T00 ERR ...            HOMO-4   -> LUMO+0    : 65.3%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   13 Omega = +9.808473575547 eV  lamdba = +126.42 nm <FT> = +15.7917 <K_x> = +0.4796 <K_d> = -6.4629\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0704 dy = +0.0729 dz = -0.1328 |d|^2 = +0.0279 f = +0.0067\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0704 dy = -0.0729 dz = +0.1328 |d|^2 = +0.0279 f = +0.0067\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+4    : 88.8%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   14 Omega = +10.164272538702 eV  lamdba = +122.00 nm <FT> = +16.4605 <K_x> = +1.1615 <K_d> = -7.4578\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.4310 dy = -0.0921 dz = +0.1782 |d|^2 = +0.2259 f = +0.0563\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.4310 dy = +0.0921 dz = -0.1782 |d|^2 = +0.2259 f = +0.0563\r\n",
       "T00 ERR ...            HOMO-5   -> LUMO+0    : 87.2%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   15 Omega = +10.306594247821 eV  lamdba = +120.31 nm <FT> = +16.9202 <K_x> = +0.3493 <K_d> = -6.9629\r\n",
@@ -3194,18 +3194,18 @@
       "T00 ERR ...            HOMO-0   -> LUMO+5    : 90.1%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   18 Omega = +10.952134699058 eV  lamdba = +113.22 nm <FT> = +17.1530 <K_x> = +1.1853 <K_d> = -7.3861\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0073 dy = -0.8963 dz = -0.4817 |d|^2 = +1.0355 f = +0.2778\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0073 dy = +0.8963 dz = +0.4817 |d|^2 = +1.0355 f = +0.2778\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+1    : 65.2%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   19 Omega = +11.108263548522 eV  lamdba = +111.63 nm <FT> = +16.5456 <K_x> = +0.0517 <K_d> = -5.4890\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0022 dy = -0.0027 dz = +0.0117 |d|^2 = +0.0001 f = +0.0000\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0022 dy = +0.0027 dz = -0.0117 |d|^2 = +0.0001 f = +0.0000\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+5    : 95.7%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   20 Omega = +11.322889663395 eV  lamdba = +109.51 nm <FT> = +17.1874 <K_x> = +0.2003 <K_d> = -6.0648\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0267 dy = +0.0277 dz = -0.0649 |d|^2 = +0.0057 f = +0.0016\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+6    : 78.4%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   21 Omega = +11.394506015157 eV  lamdba = +108.82 nm <FT> = +18.2516 <K_x> = +0.4272 <K_d> = -7.2843\r\n",
+      "T00 ERR ...   S =   21 Omega = +11.394506015158 eV  lamdba = +108.82 nm <FT> = +18.2516 <K_x> = +0.4272 <K_d> = -7.2843\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0027 dy = -0.0200 dz = -0.0130 |d|^2 = +0.0006 f = +0.0002\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   22 Omega = +11.607925466269 eV  lamdba = +106.82 nm <FT> = +17.3130 <K_x> = +0.3574 <K_d> = -6.0625\r\n",
@@ -3217,13 +3217,13 @@
       "T00 ERR ...            HOMO-5   -> LUMO+1    : 62.3%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   24 Omega = +11.756860002565 eV  lamdba = +105.47 nm <FT> = +18.1405 <K_x> = +0.4432 <K_d> = -6.8268\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0834 dy = +0.0943 dz = -0.1890 |d|^2 = +0.0515 f = +0.0148\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0834 dy = -0.0943 dz = +0.1890 |d|^2 = +0.0515 f = +0.0148\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   25 Omega = +11.901558729543 eV  lamdba = +104.19 nm <FT> = +17.3294 <K_x> = +0.2544 <K_d> = -5.6823\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0150 dy = -0.0235 dz = +0.0264 |d|^2 = +0.0015 f = +0.0004\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0150 dy = +0.0235 dz = -0.0264 |d|^2 = +0.0015 f = +0.0004\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+6    : 79.0%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   26 Omega = +12.037040775789 eV  lamdba = +103.02 nm <FT> = +18.0261 <K_x> = +0.4450 <K_d> = -6.4341\r\n",
+      "T00 ERR ...   S =   26 Omega = +12.037040775788 eV  lamdba = +103.02 nm <FT> = +18.0261 <K_x> = +0.4450 <K_d> = -6.4341\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0131 dy = +0.0147 dz = -0.0028 |d|^2 = +0.0004 f = +0.0001\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+3    : 53.2%\r\n",
       "T00 ERR ... \r\n",
@@ -3241,12 +3241,12 @@
       "T00 ERR ...   S =   30 Omega = +12.443950433078 eV  lamdba = +99.65 nm <FT> = +18.1232 <K_x> = +0.3008 <K_d> = -5.9801\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.2044 dy = -0.0526 dz = +0.0840 |d|^2 = +0.0516 f = +0.0157\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   31 Omega = +12.548577041959 eV  lamdba = +98.82 nm <FT> = +19.0420 <K_x> = +0.2881 <K_d> = -6.7816\r\n",
+      "T00 ERR ...   S =   31 Omega = +12.548577041960 eV  lamdba = +98.82 nm <FT> = +19.0420 <K_x> = +0.2881 <K_d> = -6.7816\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0165 dy = +0.0300 dz = -0.0644 |d|^2 = +0.0053 f = +0.0016\r\n",
       "T00 ERR ...            HOMO-6   -> LUMO+2    : 60.3%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   32 Omega = +12.976553297252 eV  lamdba = +95.56 nm <FT> = +18.9763 <K_x> = +0.5347 <K_d> = -6.5344\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.8834 dy = +0.1992 dz = -0.3724 |d|^2 = +0.9588 f = +0.3048\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.8834 dy = -0.1992 dz = +0.3724 |d|^2 = +0.9588 f = +0.3048\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   33 Omega = +13.206284012301 eV  lamdba = +93.89 nm <FT> = +19.0327 <K_x> = +0.9571 <K_d> = -6.7836\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -1.0327 dy = +0.2502 dz = -0.4241 |d|^2 = +1.3090 f = +0.4235\r\n",
@@ -3255,19 +3255,19 @@
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0382 dy = -0.0228 dz = +0.0967 |d|^2 = +0.0113 f = +0.0037\r\n",
       "T00 ERR ...            HOMO-5   -> LUMO+3    : 54.4%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   35 Omega = +13.560399064693 eV  lamdba = +91.44 nm <FT> = +19.5229 <K_x> = +0.1776 <K_d> = -6.1401\r\n",
+      "T00 ERR ...   S =   35 Omega = +13.560399064694 eV  lamdba = +91.44 nm <FT> = +19.5229 <K_x> = +0.1776 <K_d> = -6.1401\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0087 dy = -0.0341 dz = +0.1210 |d|^2 = +0.0159 f = +0.0053\r\n",
       "T00 ERR ...            HOMO-7   -> LUMO+0    : 58.2%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   36 Omega = +13.599049754539 eV  lamdba = +91.18 nm <FT> = +19.7704 <K_x> = +0.3681 <K_d> = -6.5395\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0070 dy = -0.0147 dz = -0.0015 |d|^2 = +0.0003 f = +0.0001\r\n",
+      "T00 ERR ...   S =   36 Omega = +13.599049754537 eV  lamdba = +91.18 nm <FT> = +19.7704 <K_x> = +0.3681 <K_d> = -6.5395\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0070 dy = +0.0147 dz = +0.0015 |d|^2 = +0.0003 f = +0.0001\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+8    : 97.8%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   37 Omega = +13.606935903296 eV  lamdba = +91.13 nm <FT> = +19.3205 <K_x> = +0.4711 <K_d> = -6.1847\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0825 dy = +0.2668 dz = +0.0796 |d|^2 = +0.0843 f = +0.0281\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   38 Omega = +13.693115966000 eV  lamdba = +90.56 nm <FT> = +19.4279 <K_x> = +0.6066 <K_d> = -6.3413\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.6668 dy = +0.0795 dz = -0.2459 |d|^2 = +0.5114 f = +0.1716\r\n",
+      "T00 ERR ...   S =   38 Omega = +13.693115965999 eV  lamdba = +90.56 nm <FT> = +19.4279 <K_x> = +0.6066 <K_d> = -6.3413\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.6668 dy = -0.0795 dz = +0.2459 |d|^2 = +0.5114 f = +0.1716\r\n",
       "T00 ERR ...            HOMO-3   -> LUMO+3    : 66.3%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   39 Omega = +13.706534777518 eV  lamdba = +90.47 nm <FT> = +19.7431 <K_x> = +0.4844 <K_d> = -6.5209\r\n",
@@ -3276,8 +3276,8 @@
       "T00 ERR ...   S =   40 Omega = +13.887476927375 eV  lamdba = +89.29 nm <FT> = +19.3568 <K_x> = +0.2959 <K_d> = -5.7653\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0103 dy = -0.2710 dz = -0.1354 |d|^2 = +0.0919 f = +0.0313\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   41 Omega = +13.959330130471 eV  lamdba = +88.83 nm <FT> = +19.8859 <K_x> = +0.2090 <K_d> = -6.1355\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0366 dy = +0.0150 dz = +0.0082 |d|^2 = +0.0016 f = +0.0006\r\n",
+      "T00 ERR ...   S =   41 Omega = +13.959330130469 eV  lamdba = +88.83 nm <FT> = +19.8859 <K_x> = +0.2090 <K_d> = -6.1355\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0366 dy = -0.0150 dz = -0.0082 |d|^2 = +0.0016 f = +0.0006\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+8    : 76.2%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   42 Omega = +14.137623956323 eV  lamdba = +87.71 nm <FT> = +20.0551 <K_x> = +0.5871 <K_d> = -6.5045\r\n",
@@ -3292,7 +3292,7 @@
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0423 dy = +1.3762 dz = +0.7543 |d|^2 = +2.4649 f = +0.8712\r\n",
       "T00 ERR ...            HOMO-6   -> LUMO+3    : 60.6%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   45 Omega = +14.592853690428 eV  lamdba = +84.97 nm <FT> = +20.8169 <K_x> = +0.3343 <K_d> = -6.5583\r\n",
+      "T00 ERR ...   S =   45 Omega = +14.592853690429 eV  lamdba = +84.97 nm <FT> = +20.8169 <K_x> = +0.3343 <K_d> = -6.5583\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0202 dy = -0.0146 dz = +0.0140 |d|^2 = +0.0008 f = +0.0003\r\n",
       "T00 ERR ...            HOMO-9   -> LUMO+0    : 74.4%\r\n",
       "T00 ERR ... \r\n",
@@ -3301,7 +3301,7 @@
       "T00 ERR ...            HOMO-2   -> LUMO+6    : 78.2%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   47 Omega = +14.864091648669 eV  lamdba = +83.42 nm <FT> = +20.7752 <K_x> = +0.6354 <K_d> = -6.5465\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0388 dy = +0.8148 dz = +0.4023 |d|^2 = +0.8273 f = +0.3013\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0388 dy = -0.8148 dz = -0.4023 |d|^2 = +0.8273 f = +0.3013\r\n",
       "T00 ERR ...            HOMO-6   -> LUMO+4    : 54.0%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   48 Omega = +14.882187874598 eV  lamdba = +83.32 nm <FT> = +20.2671 <K_x> = +0.3229 <K_d> = -5.7077\r\n",
@@ -3309,7 +3309,7 @@
       "T00 ERR ...            HOMO-2   -> LUMO+7    : 84.5%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   49 Omega = +14.928613007808 eV  lamdba = +83.06 nm <FT> = +20.9576 <K_x> = +0.4786 <K_d> = -6.5076\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1771 dy = +0.1686 dz = -0.3305 |d|^2 = +0.1690 f = +0.0618\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1771 dy = -0.1686 dz = +0.3305 |d|^2 = +0.1690 f = +0.0618\r\n",
       "T00 ERR ...            HOMO-8   -> LUMO+0    : 53.5%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   50 Omega = +14.973168211412 eV  lamdba = +82.81 nm <FT> = +20.5399 <K_x> = +0.1903 <K_d> = -5.7571\r\n",
@@ -3320,13 +3320,13 @@
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1176 dy = -0.3718 dz = -0.1336 |d|^2 = +0.1699 f = +0.0637\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   52 Omega = +15.316311114506 eV  lamdba = +80.96 nm <FT> = +20.9096 <K_x> = +0.3832 <K_d> = -5.9764\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.4515 dy = +0.0009 dz = -0.2445 |d|^2 = +0.2637 f = +0.0989\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.4515 dy = -0.0009 dz = +0.2445 |d|^2 = +0.2637 f = +0.0989\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   53 Omega = +15.407588894004 eV  lamdba = +80.48 nm <FT> = +21.8081 <K_x> = +0.3376 <K_d> = -6.7381\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0135 dy = +0.0022 dz = -0.0533 |d|^2 = +0.0030 f = +0.0011\r\n",
+      "T00 ERR ...   S =   53 Omega = +15.407588894005 eV  lamdba = +80.48 nm <FT> = +21.8081 <K_x> = +0.3376 <K_d> = -6.7381\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0135 dy = -0.0022 dz = +0.0533 |d|^2 = +0.0030 f = +0.0011\r\n",
       "T00 ERR ...            HOMO-7   -> LUMO+2    : 64.0%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   54 Omega = +15.438495104256 eV  lamdba = +80.32 nm <FT> = +21.4750 <K_x> = +0.4081 <K_d> = -6.4445\r\n",
+      "T00 ERR ...   S =   54 Omega = +15.438495104255 eV  lamdba = +80.32 nm <FT> = +21.4750 <K_x> = +0.4081 <K_d> = -6.4445\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1188 dy = +0.1284 dz = -0.2215 |d|^2 = +0.0797 f = +0.0301\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+9    : 77.3%\r\n",
       "T00 ERR ... \r\n",
@@ -3335,11 +3335,11 @@
       "T00 ERR ...            HOMO-3   -> LUMO+6    : 55.5%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   56 Omega = +15.776849875525 eV  lamdba = +78.60 nm <FT> = +21.5868 <K_x> = +0.1571 <K_d> = -5.9670\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0173 dy = +0.0565 dz = +0.0177 |d|^2 = +0.0038 f = +0.0015\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0173 dy = -0.0565 dz = -0.0177 |d|^2 = +0.0038 f = +0.0015\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+9    : 65.3%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   57 Omega = +15.903027841707 eV  lamdba = +77.97 nm <FT> = +21.4759 <K_x> = +0.4101 <K_d> = -5.9829\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1622 dy = +0.0049 dz = -0.0348 |d|^2 = +0.0275 f = +0.0107\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1622 dy = -0.0049 dz = +0.0348 |d|^2 = +0.0275 f = +0.0107\r\n",
       "T00 ERR ...            HOMO-5   -> LUMO+6    : 53.7%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   58 Omega = +15.928636719951 eV  lamdba = +77.85 nm <FT> = +21.6431 <K_x> = +0.6451 <K_d> = -6.3596\r\n",
@@ -3349,18 +3349,18 @@
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0397 dy = +0.2694 dz = -0.0638 |d|^2 = +0.0782 f = +0.0310\r\n",
       "T00 ERR ...            HOMO-5   -> LUMO+7    : 59.1%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   60 Omega = +16.165981716060 eV  lamdba = +76.70 nm <FT> = +21.8232 <K_x> = +0.4076 <K_d> = -6.0649\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0868 dy = +0.2849 dz = +0.2737 |d|^2 = +0.1636 f = +0.0648\r\n",
+      "T00 ERR ...   S =   60 Omega = +16.165981716061 eV  lamdba = +76.70 nm <FT> = +21.8232 <K_x> = +0.4076 <K_d> = -6.0649\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0868 dy = -0.2849 dz = -0.2737 |d|^2 = +0.1636 f = +0.0648\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   61 Omega = +16.257142990327 eV  lamdba = +76.27 nm <FT> = +22.1329 <K_x> = +0.9278 <K_d> = -6.8036\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.2305 dy = -0.2933 dz = -0.0407 |d|^2 = +0.1408 f = +0.0561\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.2305 dy = +0.2933 dz = +0.0407 |d|^2 = +0.1408 f = +0.0561\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   62 Omega = +16.284808123869 eV  lamdba = +76.14 nm <FT> = +21.9693 <K_x> = +0.4125 <K_d> = -6.0970\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0901 dy = +0.3885 dz = +0.2262 |d|^2 = +0.2102 f = +0.0839\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0901 dy = -0.3885 dz = -0.2262 |d|^2 = +0.2102 f = +0.0839\r\n",
       "T00 ERR ...            HOMO-3   -> LUMO+7    : 73.5%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   63 Omega = +16.390720476120 eV  lamdba = +75.65 nm <FT> = +21.9678 <K_x> = +0.4380 <K_d> = -6.0151\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1649 dy = +0.5202 dz = +0.3658 |d|^2 = +0.4316 f = +0.1733\r\n",
+      "T00 ERR ...   S =   63 Omega = +16.390720476119 eV  lamdba = +75.65 nm <FT> = +21.9678 <K_x> = +0.4380 <K_d> = -6.0151\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1649 dy = -0.5202 dz = -0.3658 |d|^2 = +0.4316 f = +0.1733\r\n",
       "T00 ERR ...            HOMO-4   -> LUMO+7    : 56.0%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   64 Omega = +16.713529772271 eV  lamdba = +74.19 nm <FT> = +22.9392 <K_x> = +0.4020 <K_d> = -6.6276\r\n",
@@ -3371,8 +3371,8 @@
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.8046 dy = +0.1723 dz = -0.3501 |d|^2 = +0.7997 f = +0.3312\r\n",
       "T00 ERR ...            HOMO-6   -> LUMO+6    : 66.4%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   66 Omega = +16.988094288098 eV  lamdba = +72.99 nm <FT> = +22.8123 <K_x> = +0.4507 <K_d> = -6.2749\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.4239 dy = +0.1363 dz = -0.1748 |d|^2 = +0.2288 f = +0.0952\r\n",
+      "T00 ERR ...   S =   66 Omega = +16.988094288097 eV  lamdba = +72.99 nm <FT> = +22.8123 <K_x> = +0.4507 <K_d> = -6.2749\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.4239 dy = -0.1363 dz = +0.1748 |d|^2 = +0.2288 f = +0.0952\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   67 Omega = +17.034095975148 eV  lamdba = +72.80 nm <FT> = +22.8272 <K_x> = +0.3359 <K_d> = -6.1290\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0240 dy = -0.0090 dz = -0.0001 |d|^2 = +0.0007 f = +0.0003\r\n",
@@ -3380,15 +3380,15 @@
       "T00 ERR ...   S =   68 Omega = +17.214715383253 eV  lamdba = +72.03 nm <FT> = +22.9047 <K_x> = +0.4888 <K_d> = -6.1788\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1186 dy = -0.0235 dz = -0.0735 |d|^2 = +0.0200 f = +0.0084\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   69 Omega = +17.292747174784 eV  lamdba = +71.71 nm <FT> = +23.5705 <K_x> = +0.2318 <K_d> = -6.5095\r\n",
+      "T00 ERR ...   S =   69 Omega = +17.292747174785 eV  lamdba = +71.71 nm <FT> = +23.5705 <K_x> = +0.2318 <K_d> = -6.5095\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0638 dy = -0.0274 dz = +0.0478 |d|^2 = +0.0071 f = +0.0030\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+10   : 93.7%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   70 Omega = +17.298616204966 eV  lamdba = +71.68 nm <FT> = +23.2613 <K_x> = +0.9645 <K_d> = -6.9272\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.2415 dy = -0.1285 dz = +0.2594 |d|^2 = +0.1421 f = +0.0602\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.2415 dy = +0.1285 dz = -0.2594 |d|^2 = +0.1421 f = +0.0602\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   71 Omega = +17.448991088648 eV  lamdba = +71.06 nm <FT> = +23.2748 <K_x> = +0.3041 <K_d> = -6.1299\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.2163 dy = +0.0414 dz = -0.1116 |d|^2 = +0.0609 f = +0.0261\r\n",
+      "T00 ERR ...   S =   71 Omega = +17.448991088647 eV  lamdba = +71.06 nm <FT> = +23.2748 <K_x> = +0.3041 <K_d> = -6.1299\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.2163 dy = -0.0414 dz = +0.1116 |d|^2 = +0.0609 f = +0.0261\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   72 Omega = +17.520647809135 eV  lamdba = +70.77 nm <FT> = +23.0099 <K_x> = +0.5430 <K_d> = -6.0323\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.8686 dy = +0.2297 dz = -0.3618 |d|^2 = +0.9382 f = +0.4027\r\n",
@@ -3400,45 +3400,45 @@
       "T00 ERR ...   S =   74 Omega = +17.836298783158 eV  lamdba = +69.52 nm <FT> = +23.9617 <K_x> = +1.0960 <K_d> = -7.2214\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.3664 dy = -0.4047 dz = +0.7235 |d|^2 = +0.8215 f = +0.3590\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   75 Omega = +18.087259572581 eV  lamdba = +68.56 nm <FT> = +23.9242 <K_x> = +1.0949 <K_d> = -6.9318\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.9927 dy = -0.2892 dz = +0.3808 |d|^2 = +1.2140 f = +0.5380\r\n",
+      "T00 ERR ...   S =   75 Omega = +18.087259572580 eV  lamdba = +68.56 nm <FT> = +23.9242 <K_x> = +1.0949 <K_d> = -6.9318\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.9927 dy = +0.2892 dz = -0.3808 |d|^2 = +1.2140 f = +0.5380\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   76 Omega = +18.144849492379 eV  lamdba = +68.34 nm <FT> = +24.4378 <K_x> = +0.5461 <K_d> = -6.8390\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0716 dy = -0.6575 dz = -0.3898 |d|^2 = +0.5893 f = +0.2620\r\n",
+      "T00 ERR ...   S =   76 Omega = +18.144849492377 eV  lamdba = +68.34 nm <FT> = +24.4378 <K_x> = +0.5461 <K_d> = -6.8390\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0716 dy = +0.6575 dz = +0.3898 |d|^2 = +0.5893 f = +0.2620\r\n",
       "T00 ERR ...            HOMO-4   -> LUMO+8    : 52.4%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   77 Omega = +18.320320702132 eV  lamdba = +67.68 nm <FT> = +24.2169 <K_x> = +0.5587 <K_d> = -6.4553\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1445 dy = +0.0036 dz = -0.1074 |d|^2 = +0.0324 f = +0.0146\r\n",
+      "T00 ERR ...   S =   77 Omega = +18.320320702130 eV  lamdba = +67.68 nm <FT> = +24.2169 <K_x> = +0.5587 <K_d> = -6.4553\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1445 dy = -0.0036 dz = +0.1074 |d|^2 = +0.0324 f = +0.0146\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   78 Omega = +18.362325034038 eV  lamdba = +67.53 nm <FT> = +24.4927 <K_x> = +0.1908 <K_d> = -6.3211\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1537 dy = +0.1104 dz = -0.2310 |d|^2 = +0.0892 f = +0.0401\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1537 dy = -0.1104 dz = +0.2310 |d|^2 = +0.0892 f = +0.0401\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+11   : 76.3%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   79 Omega = +18.550409183279 eV  lamdba = +66.84 nm <FT> = +24.2870 <K_x> = +0.6684 <K_d> = -6.4050\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0027 dy = +0.0905 dz = +0.0626 |d|^2 = +0.0121 f = +0.0055\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0027 dy = -0.0905 dz = -0.0626 |d|^2 = +0.0121 f = +0.0055\r\n",
       "T00 ERR ...            HOMO-8   -> LUMO+3    : 60.3%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   80 Omega = +18.569586899643 eV  lamdba = +66.78 nm <FT> = +24.3662 <K_x> = +0.3965 <K_d> = -6.1930\r\n",
+      "T00 ERR ...   S =   80 Omega = +18.569586899642 eV  lamdba = +66.78 nm <FT> = +24.3662 <K_x> = +0.3965 <K_d> = -6.1930\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0332 dy = -0.0930 dz = -0.0308 |d|^2 = +0.0107 f = +0.0049\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+9    : 64.6%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   81 Omega = +18.612252891393 eV  lamdba = +66.62 nm <FT> = +24.9586 <K_x> = +0.2384 <K_d> = -6.5847\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0034 dy = +0.0018 dz = +0.0064 |d|^2 = +0.0001 f = +0.0000\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0034 dy = -0.0018 dz = -0.0064 |d|^2 = +0.0001 f = +0.0000\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+11   : 95.4%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   82 Omega = +18.645266375804 eV  lamdba = +66.50 nm <FT> = +24.2065 <K_x> = +0.3843 <K_d> = -5.9456\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0233 dy = +0.1204 dz = +0.0524 |d|^2 = +0.0178 f = +0.0081\r\n",
       "T00 ERR ...            HOMO-9   -> LUMO+3    : 64.9%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   83 Omega = +18.951259034699 eV  lamdba = +65.43 nm <FT> = +24.8950 <K_x> = +0.3852 <K_d> = -6.3290\r\n",
+      "T00 ERR ...   S =   83 Omega = +18.951259034698 eV  lamdba = +65.43 nm <FT> = +24.8950 <K_x> = +0.3852 <K_d> = -6.3290\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0364 dy = +0.4663 dz = +0.2319 |d|^2 = +0.2726 f = +0.1266\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   84 Omega = +19.045930752232 eV  lamdba = +65.11 nm <FT> = +24.8021 <K_x> = +0.5401 <K_d> = -6.2964\r\n",
+      "T00 ERR ...   S =   84 Omega = +19.045930752231 eV  lamdba = +65.11 nm <FT> = +24.8021 <K_x> = +0.5401 <K_d> = -6.2964\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.5850 dy = +0.1094 dz = -0.2473 |d|^2 = +0.4154 f = +0.1938\r\n",
       "T00 ERR ...            HOMO-8   -> LUMO+4    : 61.1%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   85 Omega = +19.094894470989 eV  lamdba = +64.94 nm <FT> = +24.5918 <K_x> = +0.2337 <K_d> = -5.7306\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0422 dy = -0.4131 dz = -0.2431 |d|^2 = +0.2315 f = +0.1083\r\n",
+      "T00 ERR ...   S =   85 Omega = +19.094894470988 eV  lamdba = +64.94 nm <FT> = +24.5918 <K_x> = +0.2337 <K_d> = -5.7306\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0422 dy = +0.4131 dz = +0.2431 |d|^2 = +0.2315 f = +0.1083\r\n",
       "T00 ERR ...            HOMO-7   -> LUMO+5    : 65.1%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   86 Omega = +19.319493090348 eV  lamdba = +64.18 nm <FT> = +25.6091 <K_x> = +0.7397 <K_d> = -7.0293\r\n",
@@ -3449,58 +3449,58 @@
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0009 dy = +0.0064 dz = -0.0041 |d|^2 = +0.0001 f = +0.0000\r\n",
       "T00 ERR ...            HOMO-10  -> LUMO+0    : 95.6%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   88 Omega = +19.410446281934 eV  lamdba = +63.88 nm <FT> = +25.0195 <K_x> = +0.5873 <K_d> = -6.1964\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0245 dy = +0.4296 dz = +0.2052 |d|^2 = +0.2272 f = +0.1081\r\n",
+      "T00 ERR ...   S =   88 Omega = +19.410446281933 eV  lamdba = +63.88 nm <FT> = +25.0195 <K_x> = +0.5873 <K_d> = -6.1964\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0245 dy = -0.4296 dz = -0.2052 |d|^2 = +0.2272 f = +0.1081\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   89 Omega = +19.519116513731 eV  lamdba = +63.53 nm <FT> = +25.1591 <K_x> = +0.4968 <K_d> = -6.1367\r\n",
+      "T00 ERR ...   S =   89 Omega = +19.519116513732 eV  lamdba = +63.53 nm <FT> = +25.1591 <K_x> = +0.4968 <K_d> = -6.1367\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0196 dy = +0.4357 dz = +0.2428 |d|^2 = +0.2491 f = +0.1191\r\n",
       "T00 ERR ...            HOMO-7   -> LUMO+6    : 89.1%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   90 Omega = +19.715914892808 eV  lamdba = +62.89 nm <FT> = +25.7890 <K_x> = +0.2633 <K_d> = -6.3365\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0232 dy = -0.0088 dz = -0.0155 |d|^2 = +0.0009 f = +0.0004\r\n",
+      "T00 ERR ...   S =   90 Omega = +19.715914892807 eV  lamdba = +62.89 nm <FT> = +25.7890 <K_x> = +0.2633 <K_d> = -6.3365\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0232 dy = +0.0088 dz = +0.0155 |d|^2 = +0.0009 f = +0.0004\r\n",
       "T00 ERR ...            HOMO-5   -> LUMO+9    : 88.9%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   91 Omega = +19.812982932673 eV  lamdba = +62.59 nm <FT> = +25.6717 <K_x> = +0.5817 <K_d> = -6.4404\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.5028 dy = -0.1235 dz = +0.2060 |d|^2 = +0.3105 f = +0.1507\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.5028 dy = +0.1235 dz = -0.2060 |d|^2 = +0.3105 f = +0.1507\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   92 Omega = +19.937306936555 eV  lamdba = +62.19 nm <FT> = +25.9168 <K_x> = +0.1874 <K_d> = -6.1669\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0617 dy = +0.1065 dz = -0.0042 |d|^2 = +0.0152 f = +0.0074\r\n",
+      "T00 ERR ...   S =   92 Omega = +19.937306936556 eV  lamdba = +62.19 nm <FT> = +25.9168 <K_x> = +0.1874 <K_d> = -6.1669\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0617 dy = -0.1065 dz = +0.0042 |d|^2 = +0.0152 f = +0.0074\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+12   : 81.9%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   93 Omega = +19.973429692380 eV  lamdba = +62.08 nm <FT> = +26.3953 <K_x> = +0.5587 <K_d> = -6.9806\r\n",
+      "T00 ERR ...   S =   93 Omega = +19.973429692381 eV  lamdba = +62.08 nm <FT> = +26.3953 <K_x> = +0.5587 <K_d> = -6.9806\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.3574 dy = +0.0914 dz = -0.1517 |d|^2 = +0.1591 f = +0.0779\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+10   : 86.0%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   94 Omega = +20.070715566547 eV  lamdba = +61.78 nm <FT> = +25.6566 <K_x> = +0.1807 <K_d> = -5.7666\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0714 dy = +0.1117 dz = +0.0969 |d|^2 = +0.0269 f = +0.0132\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0714 dy = -0.1117 dz = -0.0969 |d|^2 = +0.0269 f = +0.0132\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   95 Omega = +20.134450706713 eV  lamdba = +61.59 nm <FT> = +25.8790 <K_x> = +0.4517 <K_d> = -6.1962\r\n",
+      "T00 ERR ...   S =   95 Omega = +20.134450706712 eV  lamdba = +61.59 nm <FT> = +25.8790 <K_x> = +0.4517 <K_d> = -6.1962\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0129 dy = -0.3427 dz = -0.1842 |d|^2 = +0.1515 f = +0.0747\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   96 Omega = +20.218039740144 eV  lamdba = +61.33 nm <FT> = +26.0618 <K_x> = +0.5037 <K_d> = -6.3475\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1080 dy = +0.0372 dz = -0.0381 |d|^2 = +0.0145 f = +0.0072\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1080 dy = -0.0372 dz = +0.0381 |d|^2 = +0.0145 f = +0.0072\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   97 Omega = +20.515749852788 eV  lamdba = +60.44 nm <FT> = +26.8380 <K_x> = +0.3199 <K_d> = -6.6422\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1120 dy = +0.1115 dz = -0.2191 |d|^2 = +0.0730 f = +0.0367\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1120 dy = -0.1115 dz = +0.2191 |d|^2 = +0.0730 f = +0.0367\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+13   : 95.2%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   98 Omega = +20.551625149066 eV  lamdba = +60.34 nm <FT> = +26.5521 <K_x> = +0.6403 <K_d> = -6.6408\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1019 dy = -0.2932 dz = -0.1384 |d|^2 = +0.1155 f = +0.0582\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1019 dy = +0.2932 dz = +0.1384 |d|^2 = +0.1155 f = +0.0582\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+12   : 53.9%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   99 Omega = +20.588338335085 eV  lamdba = +60.23 nm <FT> = +26.2491 <K_x> = +0.6873 <K_d> = -6.3481\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0060 dy = +0.6637 dz = +0.3664 |d|^2 = +0.5748 f = +0.2899\r\n",
+      "T00 ERR ...   S =   99 Omega = +20.588338335084 eV  lamdba = +60.23 nm <FT> = +26.2491 <K_x> = +0.6873 <K_d> = -6.3481\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0060 dy = -0.6637 dz = -0.3664 |d|^2 = +0.5748 f = +0.2899\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =  100 Omega = +20.614077112944 eV  lamdba = +60.15 nm <FT> = +26.5955 <K_x> = +0.2332 <K_d> = -6.2146\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0051 dy = +0.1405 dz = +0.1277 |d|^2 = +0.0361 f = +0.0182\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+13   : 59.9%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:28:13 BSE calculation took 14.797998158 seconds.\r\n",
-      "T00 ERR ... 2023-8-25 5:28:13 GWBSE calculation finished \r\n",
+      "T00 ERR ... 2023-9-1 5:26:9 BSE calculation took 15.843731612 seconds.\r\n",
+      "T00 ERR ... 2023-9-1 5:26:9 GWBSE calculation finished \r\n",
       "T00 ERR ... Filter overlap not used in first iteration as it needs a reference state\r\n",
       "T00 ERR ... No State found by tracker using last state: s1\r\n",
-      "T00 ERR ... 2023-8-25 5:28:13 Evaluating staticregion 1\r\n",
-      "T00 ERR ... 2023-8-25 5:28:13 Writing checkpoint to checkpoint_iter_1.hdf5\r\n",
+      "T00 ERR ... 2023-9-1 5:26:9 Evaluating staticregion 1\r\n",
+      "T00 ERR ... 2023-9-1 5:26:9 Writing checkpoint to checkpoint_iter_1.hdf5\r\n",
       "T00 ERR ... Next State is: s1\r\n",
       "T00 ERR ... Reporting job results\r\n",
       "\r\n",
@@ -3529,10 +3529,10 @@
    "execution_count": 23,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2023-08-25T05:28:13.673091Z",
-     "iopub.status.busy": "2023-08-25T05:28:13.672419Z",
-     "iopub.status.idle": "2023-08-25T05:28:13.756192Z",
-     "shell.execute_reply": "2023-08-25T05:28:13.755603Z"
+     "iopub.execute_input": "2023-09-01T05:26:09.332730Z",
+     "iopub.status.busy": "2023-09-01T05:26:09.332498Z",
+     "iopub.status.idle": "2023-09-01T05:26:09.414331Z",
+     "shell.execute_reply": "2023-09-01T05:26:09.413762Z"
     }
    },
    "outputs": [],
@@ -3579,10 +3579,10 @@
    "execution_count": 24,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2023-08-25T05:28:13.760807Z",
-     "iopub.status.busy": "2023-08-25T05:28:13.760386Z",
-     "iopub.status.idle": "2023-08-25T05:28:14.152450Z",
-     "shell.execute_reply": "2023-08-25T05:28:14.151857Z"
+     "iopub.execute_input": "2023-09-01T05:26:09.417917Z",
+     "iopub.status.busy": "2023-09-01T05:26:09.417477Z",
+     "iopub.status.idle": "2023-09-01T05:26:09.788016Z",
+     "shell.execute_reply": "2023-09-01T05:26:09.787452Z"
     }
    },
    "outputs": [],
@@ -3600,10 +3600,10 @@
    "execution_count": 25,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2023-08-25T05:28:14.156480Z",
-     "iopub.status.busy": "2023-08-25T05:28:14.155990Z",
-     "iopub.status.idle": "2023-08-25T05:28:14.331672Z",
-     "shell.execute_reply": "2023-08-25T05:28:14.331140Z"
+     "iopub.execute_input": "2023-09-01T05:26:09.792113Z",
+     "iopub.status.busy": "2023-09-01T05:26:09.791804Z",
+     "iopub.status.idle": "2023-09-01T05:26:09.975680Z",
+     "shell.execute_reply": "2023-09-01T05:26:09.963227Z"
     }
    },
    "outputs": [
diff --git a/searchindex.js b/searchindex.js
index 91c95c6af..674f73289 100644
--- a/searchindex.js
+++ b/searchindex.js
@@ -1 +1 @@
-Search.setIndex({"docnames": ["Architecture", "CODE_OF_CONDUCT", "DEVELOPERS_GUIDE", "INSTALL", "VOTCA_LANGUAGE_GUIDE", "csg-tutorials/Tutorial", "csg/advanced_topics", "csg/bibliography", "csg/csg_boltzmann", "csg/csg_call", "csg/csg_defaults", "csg/csg_density", "csg/csg_dlptopol", "csg/csg_dump", "csg/csg_fluctuations", "csg/csg_fmatch", "csg/csg_gmxtopol", "csg/csg_imc_solve", "csg/csg_inverse", "csg/csg_map", "csg/csg_orientcorr", "csg/csg_part_dist", "csg/csg_partial_rdf", "csg/csg_property", "csg/csg_radii", "csg/csg_resample", "csg/csg_reupdate", "csg/csg_scripts", "csg/csg_sphericalorder", "csg/csg_stat", "csg/csg_table", "csg/csg_traj_force", "csg/index", "csg/input_files", "csg/introduction", "csg/mapping", "csg/methods", "csg/preparing", "csg/reference", "csg/scripts/add_POT.pl", "csg/scripts/add_pot_generic.sh", "csg/scripts/calc_density_generic.sh", "csg/scripts/calc_kbint.sh", "csg/scripts/calc_pressure_gromacs.sh", "csg/scripts/calc_pressure_lammps.sh", 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115, 116, 156, 157, 164, 168, 174, 186], "action": [1, 36], "ani": [1, 2, 3, 4, 5, 6, 10, 25, 33, 36, 38, 147, 153, 156, 157, 175, 176], "instanc": [1, 2, 36, 147], "right": [1, 6, 10, 27, 33, 36, 37, 38, 52, 99, 125, 128, 147], "remov": [1, 4, 6, 10, 27, 33, 36, 38, 42, 54, 99, 103, 104, 124, 147, 153, 156, 157, 162, 164, 168, 174, 186], "edit": [1, 37], "reject": [1, 2], "commit": [1, 2], "wiki": 1, "issu": [1, 2, 3, 36, 147, 154, 155, 156, 157], "align": [1, 147], "ban": 1, "temporarili": 1, "perman": 1, "thei": [1, 5, 25, 36, 37, 38, 147, 153, 156, 157, 159], "deem": 1, "threaten": 1, "offens": 1, "harm": 1, "appli": [1, 5, 10, 19, 27, 36, 38, 130, 133, 162, 164, 168, 174, 186], "both": [1, 4, 5, 10, 19, 27, 33, 36, 38, 39, 55, 147, 155, 157, 159], "within": [1, 2, 4, 5, 7, 27, 33, 36, 38, 91, 153, 168, 184, 185], "space": [1, 2, 7, 10, 11, 21, 25, 27, 33, 35, 36, 37, 38, 54, 117, 147, 156, 157, 162, 164, 168, 174, 186], "when": [1, 2, 3, 5, 6, 10, 26, 27, 33, 36, 38, 52, 143, 147], "individu": [1, 33, 156, 157, 168, 186], "repres": [1, 10, 36, 38, 147], "offici": 1, "mail": 1, "post": [1, 5, 10, 27, 30, 33, 36, 38, 75, 76, 77, 78, 79, 91, 93, 94], "via": [1, 3, 5, 36, 154, 156, 157, 159, 161, 162, 163, 164, 165, 166, 167, 168, 169, 170, 171, 172, 173, 174, 175, 176, 177, 178, 179, 180, 181, 182, 183, 184, 186, 187, 188, 190, 197, 198, 199, 201, 202, 203, 204], "social": 1, "media": 1, "account": [1, 10, 36, 38], "act": [1, 8, 11, 12, 13, 14, 15, 16, 19, 22, 28, 29, 33, 38], "appoint": 1, "onlin": 1, "offlin": 1, "event": [1, 155], "represent": [1, 5, 33, 34, 36, 147], "mai": [1, 2, 3, 5, 36], "further": [1, 5, 36, 37, 154, 156], "defin": [1, 2, 4, 5, 10, 22, 27, 33, 34, 35, 36, 38, 54, 128, 147, 148, 185, 186], "abus": 1, "otherwis": [1, 2, 10, 27, 36, 38, 109, 144, 159, 161, 162, 163, 164, 165, 166, 167, 168, 169, 170, 171, 172, 173, 174, 175, 176, 177, 178, 179, 180, 181, 182, 183, 184, 186, 188, 190], "report": [1, 156, 157], "contact": 1, "team": 1, "votca": [1, 3, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 31, 32, 33, 34, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100, 101, 102, 103, 104, 105, 106, 107, 108, 109, 110, 111, 112, 113, 114, 115, 116, 117, 118, 119, 120, 121, 122, 123, 124, 125, 126, 127, 128, 129, 130, 131, 132, 133, 134, 135, 136, 137, 138, 139, 140, 141, 142, 143, 144, 145, 146, 151, 152, 153, 154, 155, 158, 185, 187, 192, 193, 195, 196, 197, 198, 199, 200, 201, 202, 203, 204, 205], "googlegroup": 1, "com": [1, 2, 3, 5, 154, 155, 156, 157], "review": 1, "investig": 1, "complaint": 1, "respond": 1, "wai": [1, 2, 5, 27, 32, 34, 36, 38, 51, 60, 62, 99, 108, 110, 147, 157, 159, 187, 197], "circumst": 1, "oblig": 1, "confidenti": 1, "regard": 1, "incid": 1, "detail": [1, 2, 5, 6, 10, 32, 34, 36, 38, 147], "specif": [1, 3, 6, 10, 11, 13, 22, 24, 26, 27, 29, 33, 34, 35, 36, 37, 38, 67, 123, 129, 147, 157, 159, 162, 164, 168, 174, 186], "polici": 1, "separ": [1, 2, 8, 10, 11, 12, 13, 14, 15, 16, 19, 21, 22, 27, 28, 29, 33, 35, 36, 38, 57, 154, 156, 157, 186, 198, 199, 201, 202, 203, 204], "who": 1, "do": [1, 2, 5, 6, 7, 10, 18, 22, 27, 28, 29, 33, 34, 36, 37, 38, 52, 54, 64, 103, 104, 123, 125, 139, 141, 147, 154, 155, 156, 157, 159, 164, 168, 174, 186, 187, 192], "good": [1, 2, 36, 37, 147], "faith": 1, "face": 1, "temporari": [1, 162, 164, 168, 174, 186], "repercuss": 1, "determin": [1, 2, 5, 27, 36, 38, 54, 147, 156, 157, 163, 181], "": [1, 2, 3, 4, 5, 6, 7, 10, 27, 38, 54, 128, 147, 153, 154, 155, 156, 157, 162, 164, 166, 168, 172, 174, 185, 186, 187, 192, 195, 196, 197, 198, 199, 201, 202], "leadership": 1, "adapt": 1, "coven": 1, "version": [1, 2, 5, 6, 23, 27, 32, 33, 36, 38, 67, 151, 152, 153, 154, 155, 156, 157, 187, 192], "1": [1, 2, 3, 5, 7, 10, 11, 20, 22, 26, 27, 29, 31, 33, 35, 36, 37, 38, 115, 116, 121, 123, 126, 128, 129, 136, 147, 148, 154, 155, 156, 157, 162, 164, 165, 168, 174, 175, 176, 181, 184, 186, 187, 195, 196, 197, 198, 199, 201, 202, 203, 204], "4": [1, 2, 5, 6, 7, 27, 33, 36, 38, 125, 147, 154, 155, 156, 157, 159, 162, 164, 168, 174, 176, 180, 186], "avail": [1, 2, 3, 5, 6, 10, 19, 32, 36, 37, 38, 147, 154, 156, 157, 198, 199, 201, 202, 203, 204], "http": [1, 2, 3, 5, 6, 7, 36, 154, 155, 156, 157], "org": [1, 2, 6, 7, 36, 154, 155, 156, 157], "page": [2, 6], "design": [2, 159], "give": [2, 3, 5, 10, 27, 36, 38, 54, 159, 168, 184], "new": [2, 5, 6, 25, 26, 27, 29, 33, 34, 36, 38, 45, 51, 68, 71, 83, 121, 123, 126, 129, 145, 148, 156, 157, 170, 187, 197, 205], "guidelin": [2, 4], "standard": [2, 3, 4, 6, 10, 33, 34, 36, 38, 154, 155, 156, 157], "To": [2, 3, 4, 5, 6, 10, 33, 36, 37, 38, 147, 153, 154, 159], "pleas": [2, 3, 5, 6, 27, 32, 34, 38, 128, 154, 155, 156, 157], "repo": [2, 3, 153], 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34, 38, 149, 153, 154, 155, 156, 157, 159, 160], "being": [2, 3, 6, 10, 36, 38], "run": [2, 3, 6, 9, 10, 18, 27, 30, 32, 33, 34, 38, 64, 118, 119, 147, 153, 155, 156, 157, 158, 171, 174, 175, 185, 198, 199, 201, 202, 203, 204], "can": [2, 3, 5, 6, 9, 10, 14, 19, 25, 27, 29, 32, 33, 34, 35, 36, 37, 38, 57, 81, 83, 147, 148, 149, 153, 154, 155, 156, 157, 159, 161, 162, 163, 164, 165, 166, 167, 168, 169, 170, 171, 172, 173, 174, 175, 176, 177, 178, 179, 180, 181, 182, 183, 184, 185, 186, 187, 188, 190, 197], "directli": [2, 6, 33, 36, 37, 157], "properli": [2, 33], "automat": [2, 3, 10, 27, 32, 33, 36, 37, 38, 54, 147, 153, 154, 187, 192], "found": [2, 5, 27, 32, 33, 34, 36, 37, 38, 54, 147, 149, 153, 156, 157, 159], "each": [2, 3, 5, 6, 10, 27, 33, 34, 35, 36, 38, 143, 144, 147, 156, 157, 159, 171, 174, 186, 198, 199], "cmake": [2, 153, 159], "target": [2, 3, 5, 7, 10, 27, 30, 36, 38, 73, 91, 109, 117, 145, 147, 180], "your": [2, 3, 5, 6, 32, 158, 185], "easiest": [2, 36], "just": [2, 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37, 38, 141, 187, 197], "For": [2, 3, 4, 5, 6, 10, 21, 32, 33, 34, 36, 38, 147, 149, 154, 156, 157, 159, 170, 182, 187, 193], "non": [2, 3, 6, 10, 27, 28, 29, 33, 34, 36, 38, 52, 99, 100, 134, 135, 144, 156, 157], "instead": [2, 5, 6, 13, 27, 33, 34, 36, 37, 38, 123, 124, 129, 147, 154, 156, 159, 169], "default": [2, 3, 5, 6, 9, 10, 11, 21, 25, 27, 30, 33, 35, 36, 37, 38, 47, 50, 52, 53, 57, 85, 99, 100, 121, 123, 125, 126, 128, 134, 135, 148, 155, 156, 157, 158, 159, 161, 162, 163, 164, 165, 166, 167, 168, 169, 170, 171, 172, 173, 174, 175, 176, 177, 178, 179, 180, 181, 182, 183, 184, 185, 186, 188, 190], "virtual": 2, "first": [2, 5, 6, 8, 10, 11, 14, 15, 19, 20, 21, 22, 24, 26, 27, 28, 29, 31, 33, 36, 37, 38, 71, 125, 147, 148, 153, 156, 157, 159, 185, 186, 195, 196, 198, 199, 201, 202], "docker": 2, "necessari": [2, 3, 5, 6, 36], "see": [2, 3, 5, 6, 10, 19, 33, 36, 37, 38, 147, 149, 153, 154, 155, 156, 157, 159], "buildenv": 2, "below": [2, 3, 5, 6, 33, 36, 37, 170, 180, 186], "imag": 2, "hub": 2, "basic": [2, 6, 27, 36, 38, 116, 153, 159], "requir": [2, 5, 6, 33, 34, 36, 37, 147, 158, 161, 162, 163, 164, 165, 166, 167, 168, 169, 170, 171, 172, 173, 174, 175, 176, 177, 178, 179, 180, 181, 182, 183, 184, 186, 188, 190], "itself": [2, 34, 36, 147, 185], "registri": 2, "actual": [2, 5, 36], "top": [2, 5, 6, 8, 10, 11, 12, 13, 14, 15, 16, 19, 20, 21, 22, 24, 26, 28, 29, 31, 33, 36, 37, 38], "result": [2, 3, 5, 6, 10, 27, 31, 36, 37, 38, 39, 136, 154, 155, 156, 157, 159, 184], "well": [2, 5, 6, 29, 34, 35, 36, 37, 38, 147, 149], "more": [2, 3, 5, 10, 33, 34, 36, 37, 38, 147, 154, 155, 156, 157, 159, 187, 197], "workflow": [2, 34, 38, 147, 158, 160], "onli": [2, 3, 6, 8, 10, 11, 14, 15, 18, 19, 20, 22, 24, 25, 26, 27, 28, 29, 31, 33, 36, 37, 38, 54, 64, 67, 123, 125, 129, 147, 153, 154, 155, 156, 157, 159, 162, 164, 168, 174, 186], "trigger": 2, "manual": [2, 6, 25, 36, 37, 38, 153, 156, 157], "go": [2, 5, 36, 159], "made": [2, 6, 147], "branch": [2, 3], "creation": 2, "pick": [2, 3, 5, 147, 186], "tag": [2, 6, 27, 30, 33, 36, 38, 47, 54, 137, 156, 157, 159, 162, 164, 168, 174, 186, 187, 197], "box": [2, 5, 11, 14, 22, 33, 36, 38, 175, 176], "changelog": 2, "alreadi": [2, 5, 6, 15, 27, 33, 36, 38, 54, 154, 155], "section": [2, 5, 10, 32, 33, 35, 36, 37, 38, 148, 153, 156, 157], "date": 2, "updat": [2, 3, 6, 10, 26, 27, 29, 30, 32, 33, 34, 38, 58, 75, 76, 77, 78, 79, 91, 92, 93, 94, 95, 96, 97, 98, 107, 125, 138, 139, 140, 141, 142, 143, 144, 145, 146, 147, 153, 156, 157, 164, 168, 174, 186, 187, 205], "type": [2, 3, 5, 6, 9, 10, 11, 21, 24, 25, 27, 33, 34, 35, 36, 37, 38, 52, 99, 100, 134, 135, 147, 148, 156, 157, 165, 169, 174, 176, 181, 185, 188], "yesyesy": 2, "deploi": 2, "so": [2, 3, 4, 5, 6, 27, 32, 36, 37, 38, 134, 147, 153, 154, 156, 157, 159], "far": [2, 5, 147, 153, 170], "superann": 2, "after": [2, 5, 10, 11, 22, 27, 29, 33, 36, 37, 38, 48, 155, 156, 157, 162, 164, 168, 174, 186], "spous": 2, "core": [2, 3, 10, 32, 36, 38, 149, 157, 161, 162, 164, 168, 174, 186], "2": [2, 3, 5, 7, 10, 11, 20, 27, 36, 37, 38, 52, 121, 123, 125, 126, 128, 133, 147, 151, 152, 153, 154, 155, 156, 157, 162, 164, 165, 168, 174, 184, 186, 188], "superdori": 2, "administr": 2, "mpi": [2, 5], "p": [2, 3, 4, 5, 6, 7, 10, 27, 36, 38, 65, 91, 94, 147, 154, 156, 157, 161, 162, 163, 164, 165, 166, 167, 168, 169, 170, 171, 172, 173, 174, 175, 176, 177, 178, 179, 180, 181, 182, 183, 184, 186, 188, 190, 198, 199, 201, 202, 203, 204], "birthplac": 2, "superuzma": 2, "superkurt": 2, "occas": 2, "kurt": 2, "kremer": [2, 7, 27, 38, 91, 116], "60th": 2, "birthdai": 2, "5": [2, 3, 5, 7, 10, 36, 38, 154, 155, 156, 157, 162, 164, 168, 169, 170, 171, 172, 174, 180, 181, 186, 187, 188, 197], "supervictor": 2, "victor": 2, "r\u00fchle": [2, 7], "one": [2, 3, 4, 5, 6, 10, 19, 27, 33, 36, 37, 38, 54, 86, 93, 139, 147, 154, 156, 157], "origin": [2, 8, 10, 11, 12, 13, 14, 15, 16, 19, 22, 28, 29, 38, 147], "6": [2, 7, 10, 18, 27, 33, 36, 38, 64, 66, 90, 154, 155, 156, 157, 170], "superpelagia": 2, "supergitta": 2, "memori": [2, 36, 147], "grandmoth": 2, "start": [2, 4, 5, 8, 10, 11, 14, 15, 18, 19, 20, 22, 24, 26, 27, 28, 29, 31, 32, 37, 38, 64, 147, 153, 155, 156, 157, 170, 195, 196, 198, 199, 201, 202], "point": [2, 10, 11, 20, 27, 36, 37, 38, 99, 125, 128, 154, 156, 157, 160, 164, 168, 174, 186, 188], "look": [2, 3, 4, 5, 6, 10, 32, 33, 36, 37, 38, 153, 154, 155, 156, 157, 159], "though": [2, 10, 37, 38], "alwai": [2, 5, 27, 33, 36, 38, 125, 147, 153], "now": [2, 5, 6, 36, 37, 149, 154, 155, 156, 157], "effort": 2, "realli": 2, "enforc": [2, 10, 27, 38, 109], "practic": [2, 10, 36, 38, 147, 154], "practices1": 2, "practices2": 2, "few": [2, 10, 27, 36, 38, 81, 153], "goe": 2, "filenam": [2, 10, 38, 157, 161, 162, 163, 164, 165, 166, 167, 168, 169, 170, 171, 172, 173, 174, 175, 176, 177, 178, 179, 180, 181, 182, 183, 184, 186, 187, 188, 190, 197, 205], "written": [2, 5, 6, 10, 33, 36, 37, 38, 147, 153, 154, 155, 156, 157, 168, 173, 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\ No newline at end of file
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38, 147, 153, 154, 155, 156, 157, 159, 161, 162, 163, 164, 165, 166, 167, 168, 169, 170, 171, 172, 173, 174, 175, 176, 177, 178, 179, 180, 181, 182, 183, 184, 186, 188, 190], "tutori": [0, 10, 32, 33, 36, 38, 154, 159], "respect": [0, 1, 4, 10, 14, 34, 36, 38, 147, 155, 186], "interest": [1, 5, 34, 147], "foster": 1, "an": [1, 2, 3, 4, 6, 7, 8, 10, 12, 19, 27, 33, 34, 35, 36, 38, 39, 54, 61, 91, 147, 149, 153, 154, 155, 156, 157, 159, 161, 162, 163, 164, 165, 166, 167, 168, 169, 170, 171, 172, 173, 174, 175, 176, 177, 178, 179, 180, 181, 182, 183, 184, 185, 186, 188, 190], "open": [1, 33], "welcom": 1, "contributor": 1, "maintain": [1, 2], "make": [1, 3, 5, 6, 10, 27, 32, 36, 37, 38, 54, 75, 76, 77, 78, 79, 125, 153, 156, 157, 162, 164, 168, 174, 186], "particip": 1, "project": [1, 5, 33, 162, 164, 168, 174, 186], "commun": 1, "harass": 1, "free": [1, 7, 32, 36, 147], "experi": [1, 36], "everyon": 1, "regardless": 1, "ag": 1, "bodi": [1, 2, 5, 7, 32, 33, 34], "size": [1, 4, 5, 10, 33, 36, 37, 38, 156, 157, 166, 172, 198, 199], "disabl": [1, 3, 8, 9, 12, 14, 15, 16, 18, 19, 26, 27, 28, 33, 38, 64, 162, 164, 168, 174, 186], "ethnic": 1, "gender": 1, "ident": [1, 33, 35, 38, 147, 187, 192], "express": [1, 10, 34, 36, 38, 147], "nation": [1, 32], "person": 1, "appear": [1, 2, 3], "race": 1, "religion": 1, "sexual": 1, "orient": [1, 7, 20, 32, 34, 38], "exampl": [1, 2, 3, 4, 5, 6, 10, 33, 34, 36, 147, 153, 159, 185], "behavior": 1, "contribut": [1, 5, 7, 10, 20, 27, 36, 38, 128, 147, 153, 156, 157], "creat": [1, 2, 3, 4, 5, 6, 10, 12, 16, 19, 27, 33, 36, 37, 38, 50, 121, 124, 126, 153, 154, 156, 157, 159, 161, 162, 163, 164, 165, 166, 167, 168, 169, 170, 171, 172, 173, 174, 175, 176, 177, 178, 179, 180, 181, 182, 183, 184, 185, 186, 187, 188, 190, 193, 197, 198, 199, 201, 202, 203, 204], "posit": [1, 2, 10, 27, 33, 36, 38, 47, 58, 132, 147, 155, 156, 157, 161, 190], "inclus": 1, "Being": 1, "differ": [1, 2, 3, 4, 5, 6, 7, 10, 27, 33, 34, 36, 38, 72, 73, 74, 147, 156, 157, 158, 159, 166, 170, 176, 180, 182, 186], "viewpoint": 1, "gracefulli": 1, "accept": [1, 153], "construct": [1, 5, 34, 156, 157], "critic": [1, 6, 27, 38, 54], "focus": [1, 149], "what": [1, 2, 5, 7, 10, 27, 34, 36, 38, 81, 83, 147, 158, 159], "best": [1, 2, 10, 32, 38, 147], "show": [1, 6, 9, 18, 27, 36, 38, 42, 47, 49, 51, 52, 54, 58, 64, 65, 67, 99, 100, 103, 104, 121, 123, 124, 125, 126, 127, 128, 129, 130, 132, 134, 135, 147, 157, 187, 192, 193, 197, 200, 205], "empathi": 1, "toward": [1, 36, 186], "other": [1, 2, 10, 27, 33, 34, 37, 38, 54, 86, 93, 125, 147, 148, 153, 159, 164, 168, 174, 186], "member": [1, 2, 10, 38], "unaccept": 1, "The": [1, 2, 4, 6, 7, 10, 12, 19, 20, 27, 32, 33, 34, 35, 36, 37, 38, 130, 147, 148, 149, 153, 154, 155, 156, 157, 159, 161, 162, 163, 164, 165, 166, 167, 168, 169, 170, 171, 172, 173, 174, 175, 176, 177, 178, 179, 180, 181, 182, 183, 184, 185, 186, 187, 188, 190, 197, 202, 204], "imageri": 1, "unwelcom": 1, "attent": [1, 37], "advanc": [1, 32], "troll": 1, "insult": 1, "derogatori": 1, "comment": [1, 3, 21, 25, 27, 37, 38, 54, 154, 155], "polit": 1, "attack": 1, "public": [1, 2, 5, 6], "privat": [1, 2], "publish": 1, "physic": [1, 147], "address": [1, 35, 38], "without": [1, 2, 3, 5, 9, 10, 34, 36, 38, 154, 156, 157, 161, 162, 163, 164, 165, 168, 169, 170, 171, 174, 177, 179, 180, 182, 183, 184, 186, 188], "explicit": [1, 2, 164, 168, 174, 186], "permiss": 1, "could": [1, 2, 4, 5, 36, 147, 154, 156], "consid": [1, 4, 5, 10, 14, 21, 27, 28, 36, 38, 52, 147, 154, 162, 164, 168, 169, 174, 180, 186], "inappropri": 1, "profession": 1, "set": [1, 3, 5, 6, 9, 10, 18, 19, 21, 22, 25, 27, 36, 37, 54, 55, 56, 64, 117, 126, 144, 147, 148, 154, 158, 162, 164, 166, 168, 174, 176, 179, 185, 186, 187, 192, 193], "clarifi": 1, "expect": [1, 156, 157, 175, 176], "take": [1, 2, 5, 14, 27, 32, 33, 36, 38, 54, 57, 156, 157, 162, 164, 168, 174, 186], "appropri": [1, 2, 3, 5, 36], "fair": 1, "correct": [1, 2, 3, 5, 10, 22, 27, 38, 65, 91, 94, 99, 115, 116, 156, 157, 164, 168, 174, 186], "action": [1, 36], "ani": [1, 2, 3, 4, 5, 6, 10, 25, 33, 36, 38, 147, 153, 156, 157, 175, 176], "instanc": [1, 2, 36, 147], "right": [1, 6, 10, 27, 33, 36, 37, 38, 52, 99, 125, 128, 147], "remov": [1, 4, 6, 10, 27, 33, 36, 38, 42, 54, 99, 103, 104, 124, 147, 153, 156, 157, 162, 164, 168, 174, 186], "edit": [1, 37], "reject": [1, 2], "commit": [1, 2], "wiki": 1, "issu": [1, 2, 3, 36, 147, 154, 155, 156, 157], "align": [1, 147], "ban": 1, "temporarili": 1, "perman": 1, "thei": [1, 5, 25, 36, 37, 38, 147, 153, 156, 157, 159], "deem": 1, "threaten": 1, "offens": 1, "harm": 1, "appli": [1, 5, 10, 19, 27, 36, 38, 130, 133, 162, 164, 168, 174, 186], "both": [1, 4, 5, 10, 19, 27, 33, 36, 38, 39, 55, 147, 155, 157, 159], "within": [1, 2, 4, 5, 7, 27, 33, 36, 38, 91, 153, 168, 184, 185], "space": [1, 2, 7, 10, 11, 21, 25, 27, 33, 35, 36, 37, 38, 54, 117, 147, 156, 157, 162, 164, 168, 174, 186], "when": [1, 2, 3, 5, 6, 10, 26, 27, 33, 36, 38, 52, 143, 147], "individu": [1, 33, 156, 157, 168, 186], "repres": [1, 10, 36, 38, 147], "offici": 1, "mail": 1, "post": [1, 5, 10, 27, 30, 33, 36, 38, 75, 76, 77, 78, 79, 91, 93, 94], "via": [1, 3, 5, 36, 154, 156, 157, 159, 161, 162, 163, 164, 165, 166, 167, 168, 169, 170, 171, 172, 173, 174, 175, 176, 177, 178, 179, 180, 181, 182, 183, 184, 186, 187, 188, 190, 197, 198, 199, 201, 202, 203, 204], "social": 1, "media": 1, "account": [1, 10, 36, 38], "act": [1, 8, 11, 12, 13, 14, 15, 16, 19, 22, 28, 29, 33, 38], "appoint": 1, "onlin": 1, "offlin": 1, "event": [1, 155], "represent": [1, 5, 33, 34, 36, 147], "mai": [1, 2, 3, 5, 36], "further": [1, 5, 36, 37, 154, 156], "defin": [1, 2, 4, 5, 10, 22, 27, 33, 34, 35, 36, 38, 54, 128, 147, 148, 185, 186], "abus": 1, "otherwis": [1, 2, 10, 27, 36, 38, 109, 144, 159, 161, 162, 163, 164, 165, 166, 167, 168, 169, 170, 171, 172, 173, 174, 175, 176, 177, 178, 179, 180, 181, 182, 183, 184, 186, 188, 190], "report": [1, 156, 157], "contact": 1, "team": 1, "votca": [1, 3, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 31, 32, 33, 34, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100, 101, 102, 103, 104, 105, 106, 107, 108, 109, 110, 111, 112, 113, 114, 115, 116, 117, 118, 119, 120, 121, 122, 123, 124, 125, 126, 127, 128, 129, 130, 131, 132, 133, 134, 135, 136, 137, 138, 139, 140, 141, 142, 143, 144, 145, 146, 151, 152, 153, 154, 155, 158, 185, 187, 192, 193, 195, 196, 197, 198, 199, 200, 201, 202, 203, 204, 205], "googlegroup": 1, "com": [1, 2, 3, 5, 154, 155, 156, 157], "review": 1, "investig": 1, "complaint": 1, "respond": 1, "wai": [1, 2, 5, 27, 32, 34, 36, 38, 51, 60, 62, 99, 108, 110, 147, 157, 159, 187, 197], "circumst": 1, "oblig": 1, "confidenti": 1, "regard": 1, "incid": 1, "detail": [1, 2, 5, 6, 10, 32, 34, 36, 38, 147], "specif": [1, 3, 6, 10, 11, 13, 22, 24, 26, 27, 29, 33, 34, 35, 36, 37, 38, 67, 123, 129, 147, 157, 159, 162, 164, 168, 174, 186], "polici": 1, "separ": [1, 2, 8, 10, 11, 12, 13, 14, 15, 16, 19, 21, 22, 27, 28, 29, 33, 35, 36, 38, 57, 154, 156, 157, 186, 198, 199, 201, 202, 203, 204], "who": 1, "do": [1, 2, 5, 6, 7, 10, 18, 22, 27, 28, 29, 33, 34, 36, 37, 38, 52, 54, 64, 103, 104, 123, 125, 139, 141, 147, 154, 155, 156, 157, 159, 164, 168, 174, 186, 187, 192], "good": [1, 2, 36, 37, 147], "faith": 1, "face": 1, "temporari": [1, 162, 164, 168, 174, 186], "repercuss": 1, "determin": [1, 2, 5, 27, 36, 38, 54, 147, 156, 157, 163, 181], "": [1, 2, 3, 4, 5, 6, 7, 10, 27, 38, 54, 128, 147, 153, 154, 155, 156, 157, 162, 164, 166, 168, 172, 174, 185, 186, 187, 192, 195, 196, 197, 198, 199, 201, 202], "leadership": 1, "adapt": 1, "coven": 1, "version": [1, 2, 5, 6, 23, 27, 32, 33, 36, 38, 67, 151, 152, 153, 154, 155, 156, 157, 187, 192], "1": [1, 2, 3, 5, 7, 10, 11, 20, 22, 26, 27, 29, 31, 33, 35, 36, 37, 38, 115, 116, 121, 123, 126, 128, 129, 136, 147, 148, 151, 152, 154, 155, 156, 157, 162, 164, 165, 168, 174, 175, 176, 181, 184, 186, 187, 195, 196, 197, 198, 199, 201, 202, 203, 204], "4": [1, 2, 5, 6, 7, 27, 33, 36, 38, 125, 147, 154, 155, 156, 157, 159, 162, 164, 168, 174, 176, 180, 186], "avail": [1, 2, 3, 5, 6, 10, 19, 32, 36, 37, 38, 147, 154, 156, 157, 198, 199, 201, 202, 203, 204], "http": [1, 2, 3, 5, 6, 7, 36, 154, 155, 156, 157], "org": [1, 2, 6, 7, 36, 154, 155, 156, 157], "page": [2, 6], "design": [2, 159], "give": [2, 3, 5, 10, 27, 36, 38, 54, 159, 168, 184], "new": [2, 5, 6, 25, 26, 27, 29, 33, 34, 36, 38, 45, 51, 68, 71, 83, 121, 123, 126, 129, 145, 148, 156, 157, 170, 187, 197, 205], "guidelin": [2, 4], "standard": [2, 3, 4, 6, 10, 33, 34, 36, 38, 154, 155, 156, 157], "To": [2, 3, 4, 5, 6, 10, 33, 36, 37, 38, 147, 153, 154, 159], "pleas": [2, 3, 5, 6, 27, 32, 34, 38, 128, 154, 155, 156, 157], "repo": [2, 3, 153], "sure": [2, 5, 10, 32, 37, 38, 153], "much": [2, 3, 4, 5, 36], "possibl": [2, 4, 6, 27, 33, 36, 37, 38, 52, 54, 99, 100, 123, 135, 147, 175, 176], "error": [2, 7, 10, 27, 33, 36, 38, 54, 83, 121, 123, 128, 129, 136, 153, 156, 157, 159, 161, 162, 163, 164, 165, 166, 167, 168, 169, 170, 171, 172, 173, 174, 175, 176, 177, 178, 179, 180, 181, 182, 183, 184, 186, 188, 190], "messag": [2, 3, 21, 23, 25, 27, 38, 47, 49, 51, 52, 54, 58, 65, 67, 100, 123, 125, 127, 128, 129, 130, 132, 134, 135, 153, 154, 156, 157, 187, 192, 193, 197, 200, 205], "oper": [2, 3, 27, 38, 123, 129, 147, 148, 155, 156, 157, 159, 162, 164, 168, 174, 186], "system": [2, 3, 4, 5, 6, 7, 10, 17, 27, 29, 33, 34, 35, 36, 37, 38, 54, 147, 154, 156, 157, 161, 162, 163, 164, 165, 167, 169, 170, 171, 177, 179, 180, 182, 183, 184, 188], "compil": [2, 3, 5, 151, 152, 154, 155, 156, 157], "wa": [2, 3, 4, 5, 10, 27, 33, 36, 38, 54, 156, 157], "depend": [2, 10, 27, 32, 33, 36, 38, 52, 99, 147], "were": [2, 4, 36], "instal": [2, 6, 34, 38, 149, 153, 154, 155, 156, 157, 159, 160], "being": [2, 3, 6, 10, 36, 38], "run": [2, 3, 6, 9, 10, 18, 27, 30, 32, 33, 34, 38, 64, 118, 119, 147, 153, 155, 156, 157, 158, 171, 174, 175, 185, 198, 199, 201, 202, 203, 204], "can": [2, 3, 5, 6, 9, 10, 14, 19, 25, 27, 29, 32, 33, 34, 35, 36, 37, 38, 57, 81, 83, 147, 148, 149, 153, 154, 155, 156, 157, 159, 161, 162, 163, 164, 165, 166, 167, 168, 169, 170, 171, 172, 173, 174, 175, 176, 177, 178, 179, 180, 181, 182, 183, 184, 185, 186, 187, 188, 190, 197], "directli": [2, 6, 33, 36, 37, 157], "properli": [2, 33], "automat": [2, 3, 10, 27, 32, 33, 36, 37, 38, 54, 147, 153, 154, 187, 192], "found": [2, 5, 27, 32, 33, 34, 36, 37, 38, 54, 147, 149, 153, 156, 157, 159], "each": [2, 3, 5, 6, 10, 27, 33, 34, 35, 36, 38, 143, 144, 147, 156, 157, 159, 171, 174, 186, 198, 199], "cmake": [2, 153, 159], "target": [2, 3, 5, 7, 10, 27, 30, 36, 38, 73, 91, 109, 117, 145, 147, 180], "your": [2, 3, 5, 6, 32, 158, 185], "easiest": [2, 36], "just": 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[38, "table-to-xvg-pl"]], "tables_jackknife.pl": [[27, "tables-jackknife-pl"], [38, "tables-jackknife-pl"]], "tag_file.sh": [[27, "tag-file-sh"], [38, "tag-file-sh"]], "update_ibi.sh": [[27, "update-ibi-sh"], [38, "update-ibi-sh"]], "update_ibi_pot.pl": [[27, "update-ibi-pot-pl"], [38, "update-ibi-pot-pl"]], "update_ibi_single.sh": [[27, "update-ibi-single-sh"], [38, "update-ibi-single-sh"]], "update_iie.sh": [[27, "update-iie-sh"], [38, "update-iie-sh"]], "update_imc.sh": [[27, "update-imc-sh"], [38, "update-imc-sh"]], "update_imc_single.sh": [[27, "update-imc-single-sh"], [38, "update-imc-single-sh"]], "update_optimizer.sh": [[27, "update-optimizer-sh"], [38, "update-optimizer-sh"]], "update_optimizer_single.sh": [[27, "update-optimizer-single-sh"], [38, "update-optimizer-single-sh"]], "update_re.sh": [[27, "update-re-sh"], [38, "update-re-sh"]], "CSG Manual": [[32, "csg-manual"]], "Citations": [[32, "citations"]], "Development": [[32, "development"]], "Copyright": [[32, "copyright"]], "Mapping files": [[33, "mapping-files"]], "Verification of a mapping": [[33, "verification-of-a-mapping"]], "Advanced topology handling": [[33, "advanced-topology-handling"]], "Trajectories": [[33, "trajectories"]], "Setting files": [[33, "setting-files"]], "Table formats": [[33, "table-formats"]], "Introduction": [[34, "introduction"], [154, "Introduction"], [194, "introduction"]], "Methods": [[36, "methods"]], "Boltzmann Inversion": [[36, "boltzmann-inversion"]], "Generating exclusion lists": [[36, "generating-exclusion-lists"]], "Statistical analysis": [[36, "statistical-analysis"]], "Distribution functions and tabulated potentials": [[36, "distribution-functions-and-tabulated-potentials"]], "Correlation analysis": [[36, "correlation-analysis"]], "Force matching": [[36, "force-matching"]], "Program input": [[36, "program-input"]], "Program output": [[36, "program-output"]], "Integration and extrapolation of .force files": [[36, "integration-and-extrapolation-of-force-files"]], "Three-body Stillinger-Weber interactions": [[36, "three-body-stillinger-weber-interactions"], [147, "three-body-stillinger-weber-interactions"]], "Iterative methods": [[36, "iterative-methods"], [147, "iterative-methods"]], "Iterative workflow control": [[36, "iterative-workflow-control"]], "How to start:": [[36, "how-to-start"]], "Preparing the run": [[36, "preparing-the-run"]], "Starting the iterative process": [[36, "starting-the-iterative-process"]], "Restarting and continuing": [[36, "restarting-and-continuing"]], "Iterative Boltzmann Inversion": [[36, "iterative-boltzmann-inversion"], [147, "iterative-boltzmann-inversion"]], "Input preparation": [[36, "input-preparation"]], "Inverse Monte Carlo": [[36, "inverse-monte-carlo"], [147, "inverse-monte-carlo"]], "General considerations": [[36, "general-considerations"], [36, "id5"], [36, "id6"]], "Correlation groups": [[36, "correlation-groups"]], "Regularization": [[36, "regularization"]], "Internal degrees of freedom": [[36, "internal-degrees-of-freedom"]], "Iterative Integral Equation methods": [[36, "iterative-integral-equation-methods"], [147, "iterative-integral-equation-methods"]], "Closure and optimization method": [[36, "closure-and-optimization-method"]], "Pressure constraint": [[36, "pressure-constraint"]], "Other options": [[36, "other-options"]], "Relative Entropy": [[36, "relative-entropy"], [147, "relative-entropy"]], "Potential function and parameters": [[36, "potential-function-and-parameters"]], "Update scaling parameter": [[36, "update-scaling-parameter"]], "Statistical averaging of parameters": [[36, "statistical-averaging-of-parameters"]], "Pressure correction": [[36, "pressure-correction"]], "Simple pressure correction": [[36, "simple-pressure-correction"]], "Advanced pressure correction": [[36, "advanced-pressure-correction"]], "Kirkwood-Buff correction": [[36, "kirkwood-buff-correction"]], "Runtime optimization": [[36, "runtime-optimization"]], "Coordination Iterative Boltzmann Inversion": [[36, "coordination-iterative-boltzmann-inversion"]], "Preparing coarse-grained runs": [[37, "preparing-coarse-grained-runs"]], "Preliminary note": [[37, "preliminary-note"]], "Generating a topology file for a coarse-grained run": [[37, "generating-a-topology-file-for-a-coarse-grained-run"]], "Post-processing of the potential": [[37, "post-processing-of-the-potential"]], "Clipping of poorly sampled regions": [[37, "clipping-of-poorly-sampled-regions"]], "Resampling": [[37, "resampling"]], "Extrapolation": [[37, "extrapolation"]], "Exporting the table": [[37, "exporting-the-table"]], "An example on non-bonded interactions": [[37, "an-example-on-non-bonded-interactions"]], "Alternatives": [[37, "alternatives"]], "Reference": [[38, "reference"], [151, "reference"], [187, "reference"]], "Programs": [[38, "programs"], [151, "programs"], [187, "programs"]], "csg_boltzmann": [[38, "csg-boltzmann"]], "csg_call": [[38, "csg-call"]], "csg_density": [[38, "csg-density"]], "csg_dlptopol": [[38, "csg-dlptopol"]], "csg_dump": [[38, "csg-dump"]], "csg_fmatch": [[38, "csg-fmatch"]], "csg_gmxtopol": [[38, "csg-gmxtopol"]], "csg_imc_solve": [[38, "csg-imc-solve"]], "csg_inverse": [[38, "csg-inverse"]], "csg_map": [[38, "csg-map"]], "csg_property": [[38, "csg-property"]], "csg_resample": [[38, "csg-resample"]], "csg_reupdate": [[38, "csg-reupdate"]], "csg_stat": [[38, "csg-stat"]], "Mapping file": [[38, "mapping-file"]], "Topology file": [[38, "topology-file"]], "Settings file": [[38, "settings-file"]], "Scripts": [[38, "scripts"]], "csgapps": [[38, "csgapps"]], "csg_fluctuations": [[38, "csg-fluctuations"]], "csg_orientcorr": [[38, "csg-orientcorr"]], "csg_part_dist": [[38, "csg-part-dist"]], "csg_partial_rdf": [[38, "csg-partial-rdf"]], "csg_radii": [[38, "csg-radii"]], "csg_sphericalorder": [[38, "csg-sphericalorder"]], "csg_traj_force": [[38, "csg-traj-force"]], "Theoretical background": [[147, "theoretical-background"]], "Mapping": [[147, "mapping"]], "Boltzmann inversion": [[147, "boltzmann-inversion"]], "Separation of bonded and non-bonded degrees of freedom": [[147, "separation-of-bonded-and-non-bonded-degrees-of-freedom"]], "Regularization of Inverse Monte Carlo": [[147, "regularization-of-inverse-monte-carlo"]], "Force Matching": [[147, "force-matching"]], "Welcome to VOTCA\u2019s documentation!": [[149, "welcome-to-votca-s-documentation"]], "TOOLS Manual": [[150, "tools-manual"]], "votca_property": [[151, "votca-property"]], "Website and Documentation": [[153, "website-and-documentation"]], "Building the documentation and website locally": [[153, "building-the-documentation-and-website-locally"]], "Rebuilding the website after changes": [[153, "rebuilding-the-website-after-changes"]], "Editing existing pages": [[153, "editing-existing-pages"]], "Writing a new page": [[153, "writing-a-new-page"]], "Changing the theme": [[153, "changing-the-theme"]], "Publishing your changes": [[153, "publishing-your-changes"]], "More Advanced Stuff": [[153, "more-advanced-stuff"]], "DFT + GWBSE Energy Calculation Using CH4": [[154, "DFT-+-GWBSE-Energy-Calculation-Using-CH4"]], "Requirements": [[154, "Requirements"], [155, "Requirements"], [156, "Requirements"], [157, "Requirements"]], "Interacting with the XTP command line interface": [[154, "Interacting-with-the-XTP-command-line-interface"], [156, "Interacting-with-the-XTP-command-line-interface"], [157, "Interacting-with-the-XTP-command-line-interface"]], "Note": [[154, "Note"], [156, "Note"], [157, "Note"]], "Running a calculation with the default options": [[154, "Running-a-calculation-with-the-default-options"]], "Running a calculation using your own input file": [[154, "Running-a-calculation-using-your-own-input-file"]], "Partial Charges": [[154, "Partial-Charges"]], "Spectrum Calculation": [[154, "Spectrum-Calculation"]], "(Optional) Plot the spectrum": [[154, "(Optional)-Plot-the-spectrum"]], "Kinect Monte Carlo Simulations Using LAMMPS": [[155, "Kinect-Monte-Carlo-Simulations-Using-LAMMPS"]], "Setting the environment": [[155, "Setting-the-environment"], [156, "Setting-the-environment"], [157, "Setting-the-environment"]], "Notes": [[155, "Notes"]], "Site energies and pair energy differences": [[155, "Site-energies-and-pair-energy-differences"]], "Plotting the energies": [[155, "Plotting-the-energies"]], "Couplings histrogram": [[155, "Couplings-histrogram"]], "Plotting the coupling histogram": [[155, "Plotting-the-coupling-histogram"]], "KMC simulations of multiple holes or electrons in periodic boundary conditions": [[155, "KMC-simulations-of-multiple-holes-or-electrons-in-periodic-boundary-conditions"]], "QMMM workflow using GROMACS and VOTCA-XTP": [[156, "QMMM-workflow-using-GROMACS-and-VOTCA-XTP"]], "What is this tutorial about": [[156, "What-is-this-tutorial-about"], [157, "What-is-this-tutorial-about"]], "Generate the topology from the Gromacs file": [[156, "Generate-the-topology-from-the-Gromacs-file"], [157, "Generate-the-topology-from-the-Gromacs-file"]], "Check the mapping": [[156, "Check-the-mapping"], [157, "Check-the-mapping"]], "Neighborlist Calculation": [[156, "Neighborlist-Calculation"], [157, "Neighborlist-Calculation"]], "Read reorganization energies": [[156, "Read-reorganization-energies"], [157, "Read-reorganization-energies"]], "Compute site energy": [[156, "Compute-site-energy"], [157, "Compute-site-energy"]], "Site energy and pair energy analysis": [[156, "Site-energy-and-pair-energy-analysis"], [157, "Site-energy-and-pair-energy-analysis"]], "QM energy calculation": [[156, "QM-energy-calculation"], [157, "QM-energy-calculation"]], "QM calculation for pairs": [[156, "QM-calculation-for-pairs"], [157, "QM-calculation-for-pairs"]], "Coupling": [[156, "Coupling"]], "Coupling analysis": [[156, "Coupling-analysis"]], "QMMM calculations": [[156, "QMMM-calculations"]], "QMMM workflow using LAMMPS and VOTCA-XTP": [[157, "QMMM-workflow-using-LAMMPS-and-VOTCA-XTP"]], "QMMM Calculations": [[157, "QMMM-Calculations"]], "XTP Tutorials": [[158, "xtp-tutorials"]], "Architecture of votca-xtp": [[159, "architecture-of-votca-xtp"]], "How electronic structure calculations are run": [[159, "how-electronic-structure-calculations-are-run"]], "How options are parsed in xtp": [[159, "how-options-are-parsed-in-xtp"]], "How statefiles are parsed in": [[159, "how-statefiles-are-parsed-in"]], "How the cuda support works": [[159, "how-the-cuda-support-works"]], "How code is executed": [[159, "how-code-is-executed"]], "XTP Manual": [[160, "xtp-manual"]], "apdft": [[161, "apdft"]], "coupling": [[162, "coupling"]], "densityanalysis": [[163, "densityanalysis"]], "dftgwbse": [[164, "dftgwbse"]], "diabatization": [[165, "diabatization"]], "eanalyze": [[166, "eanalyze"]], "einternal": [[167, "einternal"]], "eqm": [[168, "eqm"]], "excitoncoupling": [[169, "excitoncoupling"]], "gencube": [[170, "gencube"]], "gpu_benchmark": [[171, "gpu-benchmark"]], "ianalyze": [[172, "ianalyze"]], "iexcitoncl": [[173, "iexcitoncl"]], "iqm": [[174, "iqm"]], "kmclifetime": [[175, "kmclifetime"]], "kmcmultiple": [[176, "kmcmultiple"]], "log2mps": [[177, "log2mps"]], "mapchecker": [[178, "mapchecker"]], "mol2orb": [[179, "mol2orb"]], "molpol": [[180, "molpol"]], "neighborlist": [[181, "neighborlist"]], "orb2fchk": [[182, "orb2fchk"]], "orb2mol": [[183, "orb2mol"]], "partialcharges": [[184, "partialcharges"]], "XTP ASE Interface": [[185, "xtp-ase-interface"]], "Environment variables": [[185, "environment-variables"]], "Option parser": [[185, "option-parser"]], "XTP calculator": [[185, "xtp-calculator"]], "Single Point Caclulation": [[185, "single-point-caclulation"]], "Geometry Optimization": [[185, "geometry-optimization"]], "qmmm": [[186, "qmmm"]], "xtp_autogen_mapping": [[187, "xtp-autogen-mapping"]], "xtp_basisset": [[187, "xtp-basisset"]], "xtp_update_mapfile": [[187, "xtp-update-mapfile"]], "xtp_qmmm2qm": [[187, "xtp-qmmm2qm"]], "xtp_modify_jobfile": [[187, "xtp-modify-jobfile"]], "spectrum": [[188, "spectrum"]], "Theory and Background": [[189, "theory-and-background"]], "DFT and GW-BSE": [[189, "dft-and-gw-bse"]], "Hopping transport": [[189, "hopping-transport"]], "vaverage": [[190, "vaverage"]], "Workflow and Calculator Structure": [[191, "workflow-and-calculator-structure"]], "xtp_map": [[196, "xtp-map"]], "help": [[196, "help"], [199, "help"], [202, "help"], [204, "help"]], "xtp_parallel": [[199, "xtp-parallel"]], "xtp_run": [[202, "xtp-run"]], "xtp_tools": [[204, "xtp-tools"]]}, "indexentries": {"votcashare": [[185, "index-0"]], "environment variable": [[185, "index-0"]]}})
\ No newline at end of file
diff --git a/tools/reference.html b/tools/reference.html
index afb3faae8..ddafcad60 100644
--- a/tools/reference.html
+++ b/tools/reference.html
@@ -153,7 +153,7 @@ <h4>SYNOPSIS<a class="headerlink" href="#synopsis" title="Permalink to this head
 <section id="description">
 <h4>DESCRIPTION<a class="headerlink" href="#description" title="Permalink to this heading">¶</a></h4>
 <p>votca_property
-votca_tools, version 2023-rc.2-dev gitid: 4645704 (compiled Aug 25 2023, 05:20:12)</p>
+votca_tools, version 2023-rc.2-dev gitid: 4645704 (compiled Sep  1 2023, 05:18:03)</p>
 <p>Helper for parsing XML files</p>
 </section>
 <section id="options">
diff --git a/tools/votca_property.html b/tools/votca_property.html
index c29de5a1b..c80463d57 100644
--- a/tools/votca_property.html
+++ b/tools/votca_property.html
@@ -135,7 +135,7 @@ <h1>SYNOPSIS<a class="headerlink" href="#synopsis" title="Permalink to this head
 <section id="description">
 <h1>DESCRIPTION<a class="headerlink" href="#description" title="Permalink to this heading">¶</a></h1>
 <p>votca_property
-votca_tools, version 2023-rc.2-dev gitid: 4645704 (compiled Aug 25 2023, 05:20:12)</p>
+votca_tools, version 2023-rc.2-dev gitid: 4645704 (compiled Sep  1 2023, 05:18:03)</p>
 <p>Helper for parsing XML files</p>
 </section>
 <section id="options">
diff --git a/xtp-tutorials/DFTGWBSE_ENERGY.html b/xtp-tutorials/DFTGWBSE_ENERGY.html
index 525d2b543..2713a84cf 100644
--- a/xtp-tutorials/DFTGWBSE_ENERGY.html
+++ b/xtp-tutorials/DFTGWBSE_ENERGY.html
@@ -436,7 +436,7 @@ <h2>Interacting with the XTP command line interface<a class="headerlink" href="#
 
 please submit bugs to https://github.com/votca/votca/issues
 
-xtp_tools, version 2023-rc.2-dev gitid: 4645704 (compiled Aug 25 2023, 05:20:12)
+xtp_tools, version 2023-rc.2-dev gitid: 4645704 (compiled Sep  1 2023, 05:18:03)
 
 Runs excitation/charge transport tools
 
@@ -587,17 +587,17 @@ <h2>Partial Charges<a class="headerlink" href="#Partial-Charges" title="Permalin
 
 please submit bugs to https://github.com/votca/votca/issues
 
-xtp_tools, version 2023-rc.2-dev gitid: 4645704 (compiled Aug 25 2023, 05:20:12)
+xtp_tools, version 2023-rc.2-dev gitid: 4645704 (compiled Sep  1 2023, 05:18:03)
 
 Initializing tool
 ... partialcharges Evaluating tool
 ... partialcharges  Using 1 threads
 ... ...  Loading QM data from methane.orb
 ... ... ===== Running on 1 threads =====
-... ... 2023-8-25 5:23:16 Calculated Densities at Numerical Grid, Number of electrons is -2.37461e-08
-... ... 2023-8-25 5:23:16 Calculating ESP at CHELPG grid points
-... ... 2023-8-25 5:23:17 Netcharge constrained to 0
-... ...  Sum of fitted charges: 2.42306e-14
+... ... 2023-9-1 5:21:4 Calculated Densities at Numerical Grid, Number of electrons is -2.37461e-08
+... ... 2023-9-1 5:21:4 Calculating ESP at CHELPG grid points
+... ... 2023-9-1 5:21:6 Netcharge constrained to 0
+... ...  Sum of fitted charges: 2.4189e-14
 ... ...  RMSE of fit:  0.00221585
 ... ...  RRMSE of fit: 0.107179
 ... ... El Dipole from fitted charges [e*bohr]:
@@ -631,7 +631,7 @@ <h2>Spectrum Calculation<a class="headerlink" href="#Spectrum-Calculation" title
 
 please submit bugs to https://github.com/votca/votca/issues
 
-xtp_tools, version 2023-rc.2-dev gitid: 4645704 (compiled Aug 25 2023, 05:20:12)
+xtp_tools, version 2023-rc.2-dev gitid: 4645704 (compiled Sep  1 2023, 05:18:03)
 
 Initializing tool
 ... spectrum Evaluating tool
diff --git a/xtp-tutorials/DFTGWBSE_ENERGY.ipynb b/xtp-tutorials/DFTGWBSE_ENERGY.ipynb
index 566159645..6eebf8bce 100644
--- a/xtp-tutorials/DFTGWBSE_ENERGY.ipynb
+++ b/xtp-tutorials/DFTGWBSE_ENERGY.ipynb
@@ -43,10 +43,10 @@
    "execution_count": 1,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2023-08-25T05:23:00.526796Z",
-     "iopub.status.busy": "2023-08-25T05:23:00.526396Z",
-     "iopub.status.idle": "2023-08-25T05:23:00.661113Z",
-     "shell.execute_reply": "2023-08-25T05:23:00.660308Z"
+     "iopub.execute_input": "2023-09-01T05:20:49.382548Z",
+     "iopub.status.busy": "2023-09-01T05:20:49.381311Z",
+     "iopub.status.idle": "2023-09-01T05:20:49.514418Z",
+     "shell.execute_reply": "2023-09-01T05:20:49.513713Z"
     }
    },
    "outputs": [
@@ -60,7 +60,7 @@
       "\r\n",
       "please submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_tools, version 2023-rc.2-dev gitid: 4645704 (compiled Aug 25 2023, 05:20:12)\r\n",
+      "xtp_tools, version 2023-rc.2-dev gitid: 4645704 (compiled Sep  1 2023, 05:18:03)\r\n",
       "\r\n",
       "Runs excitation/charge transport tools\r\n",
       "\r\n",
@@ -110,10 +110,10 @@
    "execution_count": 2,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2023-08-25T05:23:00.667316Z",
-     "iopub.status.busy": "2023-08-25T05:23:00.666846Z",
-     "iopub.status.idle": "2023-08-25T05:23:08.331452Z",
-     "shell.execute_reply": "2023-08-25T05:23:08.330389Z"
+     "iopub.execute_input": "2023-09-01T05:20:49.519128Z",
+     "iopub.status.busy": "2023-09-01T05:20:49.518545Z",
+     "iopub.status.idle": "2023-09-01T05:20:57.097755Z",
+     "shell.execute_reply": "2023-09-01T05:20:57.096792Z"
     }
    },
    "outputs": [],
@@ -141,10 +141,10 @@
    "execution_count": 3,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2023-08-25T05:23:08.336512Z",
-     "iopub.status.busy": "2023-08-25T05:23:08.335922Z",
-     "iopub.status.idle": "2023-08-25T05:23:08.579184Z",
-     "shell.execute_reply": "2023-08-25T05:23:08.578352Z"
+     "iopub.execute_input": "2023-09-01T05:20:57.102314Z",
+     "iopub.status.busy": "2023-09-01T05:20:57.101761Z",
+     "iopub.status.idle": "2023-09-01T05:20:57.339846Z",
+     "shell.execute_reply": "2023-09-01T05:20:57.339121Z"
     }
    },
    "outputs": [
@@ -174,10 +174,10 @@
    "execution_count": 4,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2023-08-25T05:23:08.585171Z",
-     "iopub.status.busy": "2023-08-25T05:23:08.584800Z",
-     "iopub.status.idle": "2023-08-25T05:23:08.699149Z",
-     "shell.execute_reply": "2023-08-25T05:23:08.698352Z"
+     "iopub.execute_input": "2023-09-01T05:20:57.343765Z",
+     "iopub.status.busy": "2023-09-01T05:20:57.343414Z",
+     "iopub.status.idle": "2023-09-01T05:20:57.457019Z",
+     "shell.execute_reply": "2023-09-01T05:20:57.456284Z"
     }
    },
    "outputs": [
@@ -221,10 +221,10 @@
    "execution_count": 5,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2023-08-25T05:23:08.704347Z",
-     "iopub.status.busy": "2023-08-25T05:23:08.703686Z",
-     "iopub.status.idle": "2023-08-25T05:23:08.817535Z",
-     "shell.execute_reply": "2023-08-25T05:23:08.816723Z"
+     "iopub.execute_input": "2023-09-01T05:20:57.461618Z",
+     "iopub.status.busy": "2023-09-01T05:20:57.461158Z",
+     "iopub.status.idle": "2023-09-01T05:20:57.573943Z",
+     "shell.execute_reply": "2023-09-01T05:20:57.573204Z"
     }
    },
    "outputs": [
@@ -253,10 +253,10 @@
    "execution_count": 6,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2023-08-25T05:23:08.821993Z",
-     "iopub.status.busy": "2023-08-25T05:23:08.821600Z",
-     "iopub.status.idle": "2023-08-25T05:23:15.655677Z",
-     "shell.execute_reply": "2023-08-25T05:23:15.654615Z"
+     "iopub.execute_input": "2023-09-01T05:20:57.577528Z",
+     "iopub.status.busy": "2023-09-01T05:20:57.577175Z",
+     "iopub.status.idle": "2023-09-01T05:21:04.071350Z",
+     "shell.execute_reply": "2023-09-01T05:21:04.070555Z"
     }
    },
    "outputs": [],
@@ -284,10 +284,10 @@
    "execution_count": 7,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2023-08-25T05:23:15.660562Z",
-     "iopub.status.busy": "2023-08-25T05:23:15.660012Z",
-     "iopub.status.idle": "2023-08-25T05:23:18.065304Z",
-     "shell.execute_reply": "2023-08-25T05:23:18.064506Z"
+     "iopub.execute_input": "2023-09-01T05:21:04.076264Z",
+     "iopub.status.busy": "2023-09-01T05:21:04.075822Z",
+     "iopub.status.idle": "2023-09-01T05:21:06.788140Z",
+     "shell.execute_reply": "2023-09-01T05:21:06.787464Z"
     }
    },
    "outputs": [
@@ -301,17 +301,17 @@
       "\r\n",
       "please submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_tools, version 2023-rc.2-dev gitid: 4645704 (compiled Aug 25 2023, 05:20:12)\r\n",
+      "xtp_tools, version 2023-rc.2-dev gitid: 4645704 (compiled Sep  1 2023, 05:18:03)\r\n",
       "\r\n",
       "Initializing tool\r\n",
       "... partialcharges Evaluating tool\r\n",
       "... partialcharges  Using 1 threads\r\n",
       "... ...  Loading QM data from methane.orb\r\n",
       "... ... ===== Running on 1 threads ===== \r\n",
-      "... ... 2023-8-25 5:23:16 Calculated Densities at Numerical Grid, Number of electrons is -2.37461e-08\r\n",
-      "... ... 2023-8-25 5:23:16 Calculating ESP at CHELPG grid points\r\n",
-      "... ... 2023-8-25 5:23:17 Netcharge constrained to 0\r\n",
-      "... ...  Sum of fitted charges: 2.42306e-14\r\n",
+      "... ... 2023-9-1 5:21:4 Calculated Densities at Numerical Grid, Number of electrons is -2.37461e-08\r\n",
+      "... ... 2023-9-1 5:21:4 Calculating ESP at CHELPG grid points\r\n",
+      "... ... 2023-9-1 5:21:6 Netcharge constrained to 0\r\n",
+      "... ...  Sum of fitted charges: 2.4189e-14\r\n",
       "... ...  RMSE of fit:  0.00221585\r\n",
       "... ...  RRMSE of fit: 0.107179\r\n",
       "... ... El Dipole from fitted charges [e*bohr]:\r\n",
@@ -339,10 +339,10 @@
    "execution_count": 8,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2023-08-25T05:23:18.069532Z",
-     "iopub.status.busy": "2023-08-25T05:23:18.068923Z",
-     "iopub.status.idle": "2023-08-25T05:23:18.210231Z",
-     "shell.execute_reply": "2023-08-25T05:23:18.209419Z"
+     "iopub.execute_input": "2023-09-01T05:21:06.792119Z",
+     "iopub.status.busy": "2023-09-01T05:21:06.791684Z",
+     "iopub.status.idle": "2023-09-01T05:21:06.928825Z",
+     "shell.execute_reply": "2023-09-01T05:21:06.927934Z"
     }
    },
    "outputs": [
@@ -356,7 +356,7 @@
       "\r\n",
       "please submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_tools, version 2023-rc.2-dev gitid: 4645704 (compiled Aug 25 2023, 05:20:12)\r\n",
+      "xtp_tools, version 2023-rc.2-dev gitid: 4645704 (compiled Sep  1 2023, 05:18:03)\r\n",
       "\r\n",
       "Initializing tool\r\n",
       "... spectrum Evaluating tool\r\n",
@@ -398,10 +398,10 @@
    "execution_count": 9,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2023-08-25T05:23:18.215201Z",
-     "iopub.status.busy": "2023-08-25T05:23:18.214632Z",
-     "iopub.status.idle": "2023-08-25T05:23:20.436166Z",
-     "shell.execute_reply": "2023-08-25T05:23:20.435387Z"
+     "iopub.execute_input": "2023-09-01T05:21:06.934257Z",
+     "iopub.status.busy": "2023-09-01T05:21:06.933716Z",
+     "iopub.status.idle": "2023-09-01T05:21:09.110395Z",
+     "shell.execute_reply": "2023-09-01T05:21:09.109695Z"
     }
    },
    "outputs": [
@@ -436,10 +436,10 @@
    "execution_count": 10,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2023-08-25T05:23:20.440581Z",
-     "iopub.status.busy": "2023-08-25T05:23:20.440073Z",
-     "iopub.status.idle": "2023-08-25T05:23:21.874189Z",
-     "shell.execute_reply": "2023-08-25T05:23:21.866002Z"
+     "iopub.execute_input": "2023-09-01T05:21:09.115558Z",
+     "iopub.status.busy": "2023-09-01T05:21:09.114948Z",
+     "iopub.status.idle": "2023-09-01T05:21:10.519619Z",
+     "shell.execute_reply": "2023-09-01T05:21:10.513458Z"
     }
    },
    "outputs": [
diff --git a/xtp-tutorials/LAMMPS_KMC.html b/xtp-tutorials/LAMMPS_KMC.html
index 4ddd1f2b8..f5eba02ba 100644
--- a/xtp-tutorials/LAMMPS_KMC.html
+++ b/xtp-tutorials/LAMMPS_KMC.html
@@ -475,7 +475,7 @@ <h2>Site energies and pair energy differences<a class="headerlink" href="#Site-e
 
 please submit bugs to https://github.com/votca/votca/issues
 
-xtp_run, version 2023-rc.2-dev gitid: 4645704 (compiled Aug 25 2023, 05:20:12)
+xtp_run, version 2023-rc.2-dev gitid: 4645704 (compiled Sep  1 2023, 05:18:03)
 
 Initializing calculator
 ... eanalyze
@@ -584,7 +584,7 @@ <h2>Couplings histrogram<a class="headerlink" href="#Couplings-histrogram" title
 
 please submit bugs to https://github.com/votca/votca/issues
 
-xtp_run, version 2023-rc.2-dev gitid: 4645704 (compiled Aug 25 2023, 05:20:12)
+xtp_run, version 2023-rc.2-dev gitid: 4645704 (compiled Sep  1 2023, 05:18:03)
 
 Initializing calculator
 ... ianalyze
@@ -656,7 +656,7 @@ <h2>KMC simulations of multiple holes or electrons in periodic boundary conditio
 
 please submit bugs to https://github.com/votca/votca/issues
 
-xtp_run, version 2023-rc.2-dev gitid: 4645704 (compiled Aug 25 2023, 05:20:12)
+xtp_run, version 2023-rc.2-dev gitid: 4645704 (compiled Sep  1 2023, 05:18:03)
 
 Initializing calculator
 ... kmcmultiple
diff --git a/xtp-tutorials/LAMMPS_KMC.ipynb b/xtp-tutorials/LAMMPS_KMC.ipynb
index ab33c10fe..72adba79c 100644
--- a/xtp-tutorials/LAMMPS_KMC.ipynb
+++ b/xtp-tutorials/LAMMPS_KMC.ipynb
@@ -35,10 +35,10 @@
    "execution_count": 1,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2023-08-25T05:23:24.211660Z",
-     "iopub.status.busy": "2023-08-25T05:23:24.211459Z",
-     "iopub.status.idle": "2023-08-25T05:23:26.181634Z",
-     "shell.execute_reply": "2023-08-25T05:23:26.180603Z"
+     "iopub.execute_input": "2023-09-01T05:21:12.817359Z",
+     "iopub.status.busy": "2023-09-01T05:21:12.816856Z",
+     "iopub.status.idle": "2023-09-01T05:21:14.699722Z",
+     "shell.execute_reply": "2023-09-01T05:21:14.699007Z"
     }
    },
    "outputs": [
@@ -91,10 +91,10 @@
    "execution_count": 2,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2023-08-25T05:23:26.186724Z",
-     "iopub.status.busy": "2023-08-25T05:23:26.186175Z",
-     "iopub.status.idle": "2023-08-25T05:23:27.356683Z",
-     "shell.execute_reply": "2023-08-25T05:23:27.355859Z"
+     "iopub.execute_input": "2023-09-01T05:21:14.703870Z",
+     "iopub.status.busy": "2023-09-01T05:21:14.703388Z",
+     "iopub.status.idle": "2023-09-01T05:21:15.885813Z",
+     "shell.execute_reply": "2023-09-01T05:21:15.885097Z"
     }
    },
    "outputs": [
@@ -108,7 +108,7 @@
       "\r\n",
       "please submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_run, version 2023-rc.2-dev gitid: 4645704 (compiled Aug 25 2023, 05:20:12)\r\n",
+      "xtp_run, version 2023-rc.2-dev gitid: 4645704 (compiled Sep  1 2023, 05:18:03)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... eanalyze\r\n",
@@ -146,10 +146,10 @@
    "execution_count": 3,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2023-08-25T05:23:27.361934Z",
-     "iopub.status.busy": "2023-08-25T05:23:27.361256Z",
-     "iopub.status.idle": "2023-08-25T05:23:27.477417Z",
-     "shell.execute_reply": "2023-08-25T05:23:27.476583Z"
+     "iopub.execute_input": "2023-09-01T05:21:15.889950Z",
+     "iopub.status.busy": "2023-09-01T05:21:15.889577Z",
+     "iopub.status.idle": "2023-09-01T05:21:16.002680Z",
+     "shell.execute_reply": "2023-09-01T05:21:16.001958Z"
     }
    },
    "outputs": [
@@ -183,10 +183,10 @@
    "execution_count": 4,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2023-08-25T05:23:27.482695Z",
-     "iopub.status.busy": "2023-08-25T05:23:27.482125Z",
-     "iopub.status.idle": "2023-08-25T05:23:28.933681Z",
-     "shell.execute_reply": "2023-08-25T05:23:28.933145Z"
+     "iopub.execute_input": "2023-09-01T05:21:16.006937Z",
+     "iopub.status.busy": "2023-09-01T05:21:16.006426Z",
+     "iopub.status.idle": "2023-09-01T05:21:17.388709Z",
+     "shell.execute_reply": "2023-09-01T05:21:17.388113Z"
     }
    },
    "outputs": [
@@ -242,10 +242,10 @@
    "execution_count": 5,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2023-08-25T05:23:28.937173Z",
-     "iopub.status.busy": "2023-08-25T05:23:28.936837Z",
-     "iopub.status.idle": "2023-08-25T05:23:29.962965Z",
-     "shell.execute_reply": "2023-08-25T05:23:29.962125Z"
+     "iopub.execute_input": "2023-09-01T05:21:17.393061Z",
+     "iopub.status.busy": "2023-09-01T05:21:17.391982Z",
+     "iopub.status.idle": "2023-09-01T05:21:18.452211Z",
+     "shell.execute_reply": "2023-09-01T05:21:18.451480Z"
     }
    },
    "outputs": [
@@ -259,7 +259,7 @@
       "\r\n",
       "please submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_run, version 2023-rc.2-dev gitid: 4645704 (compiled Aug 25 2023, 05:20:12)\r\n",
+      "xtp_run, version 2023-rc.2-dev gitid: 4645704 (compiled Sep  1 2023, 05:18:03)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... ianalyze\r\n",
@@ -293,10 +293,10 @@
    "execution_count": 6,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2023-08-25T05:23:29.968161Z",
-     "iopub.status.busy": "2023-08-25T05:23:29.967393Z",
-     "iopub.status.idle": "2023-08-25T05:23:30.090974Z",
-     "shell.execute_reply": "2023-08-25T05:23:30.090315Z"
+     "iopub.execute_input": "2023-09-01T05:21:18.456991Z",
+     "iopub.status.busy": "2023-09-01T05:21:18.456592Z",
+     "iopub.status.idle": "2023-09-01T05:21:18.578152Z",
+     "shell.execute_reply": "2023-09-01T05:21:18.577600Z"
     }
    },
    "outputs": [
@@ -339,10 +339,10 @@
    "execution_count": 7,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2023-08-25T05:23:30.094394Z",
-     "iopub.status.busy": "2023-08-25T05:23:30.093920Z",
-     "iopub.status.idle": "2023-08-25T05:23:31.192357Z",
-     "shell.execute_reply": "2023-08-25T05:23:31.191517Z"
+     "iopub.execute_input": "2023-09-01T05:21:18.581968Z",
+     "iopub.status.busy": "2023-09-01T05:21:18.581429Z",
+     "iopub.status.idle": "2023-09-01T05:21:19.678048Z",
+     "shell.execute_reply": "2023-09-01T05:21:19.677329Z"
     }
    },
    "outputs": [
@@ -356,7 +356,7 @@
       "\r\n",
       "please submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_run, version 2023-rc.2-dev gitid: 4645704 (compiled Aug 25 2023, 05:20:12)\r\n",
+      "xtp_run, version 2023-rc.2-dev gitid: 4645704 (compiled Sep  1 2023, 05:18:03)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... kmcmultiple\r\n",
diff --git a/xtp-tutorials/QMMM_GROMACS.html b/xtp-tutorials/QMMM_GROMACS.html
index 97bb50c74..88f347464 100644
--- a/xtp-tutorials/QMMM_GROMACS.html
+++ b/xtp-tutorials/QMMM_GROMACS.html
@@ -444,7 +444,7 @@ <h2>Interacting with the XTP command line interface<a class="headerlink" href="#
 
 please submit bugs to https://github.com/votca/votca/issues
 
-xtp_tools, version 2023-rc.2-dev gitid: 4645704 (compiled Aug 25 2023, 05:20:12)
+xtp_tools, version 2023-rc.2-dev gitid: 4645704 (compiled Sep  1 2023, 05:18:03)
 
 Runs excitation/charge transport tools
 
@@ -511,7 +511,7 @@ <h2>Generate the topology from the Gromacs file<a class="headerlink" href="#Gene
 
 please submit bugs to https://github.com/votca/votca/issues
 
-xtp_map, version 2023-rc.2-dev gitid: 4645704 (compiled Aug 25 2023, 05:20:12)
+xtp_map, version 2023-rc.2-dev gitid: 4645704 (compiled Sep  1 2023, 05:18:03)
 
 Reading file MD_FILES/topol.tpr, VERSION 5.1.1 (single precision)
 Note: file tpx version 103, software tpx version 116
@@ -11546,7 +11546,7 @@ <h2>Check the mapping<a class="headerlink" href="#Check-the-mapping" title="Perm
 
 please submit bugs to https://github.com/votca/votca/issues
 
-xtp_run, version 2023-rc.2-dev gitid: 4645704 (compiled Aug 25 2023, 05:20:12)
+xtp_run, version 2023-rc.2-dev gitid: 4645704 (compiled Sep  1 2023, 05:18:03)
 
 Initializing calculator
 ... mapchecker
@@ -11588,7 +11588,7 @@ <h2>Neighborlist Calculation<a class="headerlink" href="#Neighborlist-Calculatio
 
 please submit bugs to https://github.com/votca/votca/issues
 
-xtp_run, version 2023-rc.2-dev gitid: 4645704 (compiled Aug 25 2023, 05:20:12)
+xtp_run, version 2023-rc.2-dev gitid: 4645704 (compiled Sep  1 2023, 05:18:03)
 
 Initializing calculator
 ... neighborlist
@@ -11635,7 +11635,7 @@ <h2>Read reorganization energies<a class="headerlink" href="#Read-reorganization
 
 please submit bugs to https://github.com/votca/votca/issues
 
-xtp_run, version 2023-rc.2-dev gitid: 4645704 (compiled Aug 25 2023, 05:20:12)
+xtp_run, version 2023-rc.2-dev gitid: 4645704 (compiled Sep  1 2023, 05:18:03)
 
 Initializing calculator
 ... einternal
@@ -11675,7 +11675,7 @@ <h2>Compute site energy<a class="headerlink" href="#Compute-site-energy" title="
 
 please submit bugs to https://github.com/votca/votca/issues
 
-xtp_parallel, version 2023-rc.2-dev gitid: 4645704 (compiled Aug 25 2023, 05:20:12)
+xtp_parallel, version 2023-rc.2-dev gitid: 4645704 (compiled Sep  1 2023, 05:18:03)
 
 Initializing calculator
 ... qmmm
@@ -11747,7 +11747,7 @@ <h2>Compute site energy<a class="headerlink" href="#Compute-site-energy" title="
 
 please submit bugs to https://github.com/votca/votca/issues
 
-xtp_parallel, version 2023-rc.2-dev gitid: 4645704 (compiled Aug 25 2023, 05:20:12)
+xtp_parallel, version 2023-rc.2-dev gitid: 4645704 (compiled Sep  1 2023, 05:18:03)
 
 Initializing calculator
 ... qmmm
@@ -11770,18 +11770,18 @@ <h2>Compute site energy<a class="headerlink" href="#Compute-site-energy" title="
 T00 ERR ...  Regions created
 T00 ERR ... Id: 0 type: polarregion size: 17 charge[e]= -9.29812e-16
 T00 ERR ... Id: 1 type: staticregion size: 254 charge[e]= -1.4086e-14
-T00 ERR ... 2023-8-25 5:23:44 Writing jobtopology to MMMM/frame_0/job_0_Methane_0:n/regions.pdb
-T00 ERR ... 2023-8-25 5:23:44 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required.
-T00 ERR ... 2023-8-25 5:23:44 --Inter Region SCF Iteration 1 of 1
-T00 ERR ... 2023-8-25 5:23:44 Evaluating polarregion 0
-T00 ERR ... 2023-8-25 5:23:44 Evaluating interaction between polarregion 0 and staticregion 1
-T00 ERR ... 2023-8-25 5:23:44 Starting Solving for classical polarization with 255 degrees of freedom.
-T00 ERR ... 2023-8-25 5:23:44 CG: #iterations: 6, estimated error: 1.68317e-05
+T00 ERR ... 2023-9-1 5:21:32 Writing jobtopology to MMMM/frame_0/job_0_Methane_0:n/regions.pdb
+T00 ERR ... 2023-9-1 5:21:32 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required.
+T00 ERR ... 2023-9-1 5:21:32 --Inter Region SCF Iteration 1 of 1
+T00 ERR ... 2023-9-1 5:21:32 Evaluating polarregion 0
+T00 ERR ... 2023-9-1 5:21:32 Evaluating interaction between polarregion 0 and staticregion 1
+T00 ERR ... 2023-9-1 5:21:32 Starting Solving for classical polarization with 255 degrees of freedom.
+T00 ERR ... 2023-9-1 5:21:32 CG: #iterations: 6, estimated error: 1.68317e-05
 T00 ERR ...   Total static energy [hrt]= 8.121948104e-05
 T00 ERR ...   Total polar energy [hrt]= -0.0001235439304
 T00 ERR ...  Total energy [hrt]= -4.232444934e-05
-T00 ERR ... 2023-8-25 5:23:44 Evaluating staticregion 1
-T00 ERR ... 2023-8-25 5:23:44 Writing checkpoint to checkpoint_iter_1.hdf5
+T00 ERR ... 2023-9-1 5:21:32 Evaluating staticregion 1
+T00 ERR ... 2023-9-1 5:21:32 Writing checkpoint to checkpoint_iter_1.hdf5
 T00 ERR ... Reporting job results
 
 T00 ERR ... Requesting next job
@@ -11789,18 +11789,18 @@ <h2>Compute site energy<a class="headerlink" href="#Compute-site-energy" title="
 T00 ERR ...  Regions created
 T00 ERR ... Id: 0 type: polarregion size: 17 charge[e]= -1
 T00 ERR ... Id: 1 type: staticregion size: 254 charge[e]= -1.408595462e-14
-T00 ERR ... 2023-8-25 5:23:44 Writing jobtopology to MMMM/frame_0/job_1_Methane_0:e/regions.pdb
-T00 ERR ... 2023-8-25 5:23:44 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required.
-T00 ERR ... 2023-8-25 5:23:44 --Inter Region SCF Iteration 1 of 1
-T00 ERR ... 2023-8-25 5:23:44 Evaluating polarregion 0
-T00 ERR ... 2023-8-25 5:23:44 Evaluating interaction between polarregion 0 and staticregion 1
-T00 ERR ... 2023-8-25 5:23:44 Starting Solving for classical polarization with 255 degrees of freedom.
-T00 ERR ... 2023-8-25 5:23:44 CG: #iterations: 25, estimated error: 3.559102803e-05
+T00 ERR ... 2023-9-1 5:21:33 Writing jobtopology to MMMM/frame_0/job_1_Methane_0:e/regions.pdb
+T00 ERR ... 2023-9-1 5:21:33 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required.
+T00 ERR ... 2023-9-1 5:21:33 --Inter Region SCF Iteration 1 of 1
+T00 ERR ... 2023-9-1 5:21:33 Evaluating polarregion 0
+T00 ERR ... 2023-9-1 5:21:33 Evaluating interaction between polarregion 0 and staticregion 1
+T00 ERR ... 2023-9-1 5:21:33 Starting Solving for classical polarization with 255 degrees of freedom.
+T00 ERR ... 2023-9-1 5:21:33 CG: #iterations: 25, estimated error: 3.560962905e-05
 T00 ERR ...   Total static energy [hrt]= -0.0009055590147
 T00 ERR ...   Total polar energy [hrt]= -0.03058901388
 T00 ERR ...  Total energy [hrt]= -0.0314945729
-T00 ERR ... 2023-8-25 5:23:44 Evaluating staticregion 1
-T00 ERR ... 2023-8-25 5:23:44 Writing checkpoint to checkpoint_iter_1.hdf5
+T00 ERR ... 2023-9-1 5:21:33 Evaluating staticregion 1
+T00 ERR ... 2023-9-1 5:21:33 Writing checkpoint to checkpoint_iter_1.hdf5
 T00 ERR ... Reporting job results
 
 T00 ERR ... Requesting next job
@@ -11808,18 +11808,18 @@ <h2>Compute site energy<a class="headerlink" href="#Compute-site-energy" title="
 T00 ERR ...  Regions created
 T00 ERR ... Id: 0 type: polarregion size: 17 charge[e]= 1
 T00 ERR ... Id: 1 type: staticregion size: 254 charge[e]= -1.408595462e-14
-T00 ERR ... 2023-8-25 5:23:44 Writing jobtopology to MMMM/frame_0/job_2_Methane_0:h/regions.pdb
-T00 ERR ... 2023-8-25 5:23:44 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required.
-T00 ERR ... 2023-8-25 5:23:44 --Inter Region SCF Iteration 1 of 1
-T00 ERR ... 2023-8-25 5:23:44 Evaluating polarregion 0
-T00 ERR ... 2023-8-25 5:23:44 Evaluating interaction between polarregion 0 and staticregion 1
-T00 ERR ... 2023-8-25 5:23:44 Starting Solving for classical polarization with 255 degrees of freedom.
-T00 ERR ... 2023-8-25 5:23:44 CG: #iterations: 6, estimated error: 1.527283514e-05
+T00 ERR ... 2023-9-1 5:21:33 Writing jobtopology to MMMM/frame_0/job_2_Methane_0:h/regions.pdb
+T00 ERR ... 2023-9-1 5:21:33 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required.
+T00 ERR ... 2023-9-1 5:21:33 --Inter Region SCF Iteration 1 of 1
+T00 ERR ... 2023-9-1 5:21:33 Evaluating polarregion 0
+T00 ERR ... 2023-9-1 5:21:33 Evaluating interaction between polarregion 0 and staticregion 1
+T00 ERR ... 2023-9-1 5:21:33 Starting Solving for classical polarization with 255 degrees of freedom.
+T00 ERR ... 2023-9-1 5:21:33 CG: #iterations: 6, estimated error: 1.527283514e-05
 T00 ERR ...   Total static energy [hrt]= 0.001994038371
 T00 ERR ...   Total polar energy [hrt]= -0.02768723937
 T00 ERR ...  Total energy [hrt]= -0.025693201
-T00 ERR ... 2023-8-25 5:23:44 Evaluating staticregion 1
-T00 ERR ... 2023-8-25 5:23:44 Writing checkpoint to checkpoint_iter_1.hdf5
+T00 ERR ... 2023-9-1 5:21:33 Evaluating staticregion 1
+T00 ERR ... 2023-9-1 5:21:33 Writing checkpoint to checkpoint_iter_1.hdf5
 T00 ERR ... Reporting job results
 
 T00 ERR ... Requesting next job
@@ -11827,18 +11827,18 @@ <h2>Compute site energy<a class="headerlink" href="#Compute-site-energy" title="
 T00 ERR ...  Regions created
 T00 ERR ... Id: 0 type: polarregion size: 17 charge[e]= -7.632783294e-16
 T00 ERR ... Id: 1 type: staticregion size: 254 charge[e]= -1.408595462e-14
-T00 ERR ... 2023-8-25 5:23:44 Writing jobtopology to MMMM/frame_0/job_3_Methane_0:s1/regions.pdb
-T00 ERR ... 2023-8-25 5:23:44 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required.
-T00 ERR ... 2023-8-25 5:23:44 --Inter Region SCF Iteration 1 of 1
-T00 ERR ... 2023-8-25 5:23:44 Evaluating polarregion 0
-T00 ERR ... 2023-8-25 5:23:44 Evaluating interaction between polarregion 0 and staticregion 1
-T00 ERR ... 2023-8-25 5:23:44 Starting Solving for classical polarization with 255 degrees of freedom.
-T00 ERR ... 2023-8-25 5:23:44 CG: #iterations: 6, estimated error: 2.170495882e-05
+T00 ERR ... 2023-9-1 5:21:33 Writing jobtopology to MMMM/frame_0/job_3_Methane_0:s1/regions.pdb
+T00 ERR ... 2023-9-1 5:21:33 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required.
+T00 ERR ... 2023-9-1 5:21:33 --Inter Region SCF Iteration 1 of 1
+T00 ERR ... 2023-9-1 5:21:33 Evaluating polarregion 0
+T00 ERR ... 2023-9-1 5:21:33 Evaluating interaction between polarregion 0 and staticregion 1
+T00 ERR ... 2023-9-1 5:21:33 Starting Solving for classical polarization with 255 degrees of freedom.
+T00 ERR ... 2023-9-1 5:21:33 CG: #iterations: 6, estimated error: 2.170495882e-05
 T00 ERR ...   Total static energy [hrt]= 0.0002401293715
 T00 ERR ...   Total polar energy [hrt]= -0.0004782854373
 T00 ERR ...  Total energy [hrt]= -0.0002381560658
-T00 ERR ... 2023-8-25 5:23:44 Evaluating staticregion 1
-T00 ERR ... 2023-8-25 5:23:44 Writing checkpoint to checkpoint_iter_1.hdf5
+T00 ERR ... 2023-9-1 5:21:33 Evaluating staticregion 1
+T00 ERR ... 2023-9-1 5:21:33 Writing checkpoint to checkpoint_iter_1.hdf5
 T00 ERR ... Reporting job results
 
 T00 ERR ... Requesting next job
@@ -11853,7 +11853,7 @@ <h2>Compute site energy<a class="headerlink" href="#Compute-site-energy" title="
 
 please submit bugs to https://github.com/votca/votca/issues
 
-xtp_parallel, version 2023-rc.2-dev gitid: 4645704 (compiled Aug 25 2023, 05:20:12)
+xtp_parallel, version 2023-rc.2-dev gitid: 4645704 (compiled Sep  1 2023, 05:18:03)
 
 Initializing calculator
 ... qmmm
@@ -11900,7 +11900,7 @@ <h2>Site energy and pair energy analysis<a class="headerlink" href="#Site-energy
 
 please submit bugs to https://github.com/votca/votca/issues
 
-xtp_run, version 2023-rc.2-dev gitid: 4645704 (compiled Aug 25 2023, 05:20:12)
+xtp_run, version 2023-rc.2-dev gitid: 4645704 (compiled Sep  1 2023, 05:18:03)
 
 Initializing calculator
 ... eanalyze
@@ -12005,7 +12005,7 @@ <h2>QM energy calculation<a class="headerlink" href="#QM-energy-calculation" tit
 
 please submit bugs to https://github.com/votca/votca/issues
 
-xtp_parallel, version 2023-rc.2-dev gitid: 4645704 (compiled Aug 25 2023, 05:20:12)
+xtp_parallel, version 2023-rc.2-dev gitid: 4645704 (compiled Sep  1 2023, 05:18:03)
 
 Initializing calculator
 ... eqm
@@ -12043,7 +12043,7 @@ <h2>QM energy calculation<a class="headerlink" href="#QM-energy-calculation" tit
 
 please submit bugs to https://github.com/votca/votca/issues
 
-xtp_parallel, version 2023-rc.2-dev gitid: 4645704 (compiled Aug 25 2023, 05:20:12)
+xtp_parallel, version 2023-rc.2-dev gitid: 4645704 (compiled Sep  1 2023, 05:18:03)
 
 Initializing calculator
 ... eqm
@@ -12063,7 +12063,7 @@ <h2>QM energy calculation<a class="headerlink" href="#QM-energy-calculation" tit
 T00 ERR ... Requesting next job
 T00 ERR ... Assign jobs from stack
 T00 ERR ... Next job: ID = 0=&gt; [ 0%]
-T00 ERR ... 2023-8-25 5:23:50 Evaluating site 0
+T00 ERR ... 2023-9-1 5:21:39 Evaluating site 0
 T00 ERR ... Running DFTadding at
  position
 adding at
@@ -12072,25 +12072,25 @@ <h2>QM energy calculation<a class="headerlink" href="#QM-energy-calculation" tit
 T00 ERR ... Running GWBSE
 T00 ERR ... Running ESPFIT
 T00 ERR ... ===== Running on 2 threads =====
-T00 ERR ... 2023-8-25 5:23:53 Calculated Densities at Numerical Grid, Number of electrons is 2.97136e-08
-T00 ERR ... 2023-8-25 5:23:53 Calculating ESP at CHELPG grid points
-T00 ERR ... 2023-8-25 5:23:54 Netcharge constrained to 0
-T00 ERR ...  Sum of fitted charges: -6.93889e-17
+T00 ERR ... 2023-9-1 5:21:42 Calculated Densities at Numerical Grid, Number of electrons is -2.97136e-08
+T00 ERR ... 2023-9-1 5:21:42 Calculating ESP at CHELPG grid points
+T00 ERR ... 2023-9-1 5:21:43 Netcharge constrained to 0
+T00 ERR ...  Sum of fitted charges: 5.55112e-17
 T00 ERR ...  RMSE of fit:  0.00116442
 T00 ERR ...  RRMSE of fit: 0.0678743
 T00 ERR ... El Dipole from fitted charges [e*bohr]:
-                 dx = -0.4968 dy = +0.5157 dz = -0.4030 |d|^2 = +0.6752
+                 dx = +0.4968 dy = -0.5157 dz = +0.4030 |d|^2 = +0.6752
 T00 ERR ... El Dipole from exact qm density [e*bohr]:
-                 dx = -0.5077 dy = +0.5280 dz = -0.4125 |d|^2 = +0.7067
+                 dx = +0.5077 dy = -0.5280 dz = +0.4125 |d|^2 = +0.7067
 T00 ERR ... Written charges to MP_FILES/frame_0/n2s1/Methane_0_n2s1.mps
-T00 ERR ... 2023-8-25 5:23:54 Finished evaluating site 0
+T00 ERR ... 2023-9-1 5:21:43 Finished evaluating site 0
 T00 ERR ... Saving data to molecule_0.orb
 T00 ERR ... Reporting job results
 
 T00 ERR ... Requesting next job
 T00 ERR ... Assign jobs from stack
 T00 ERR ... Next job: ID = 1
-T00 ERR ... 2023-8-25 5:23:54 Evaluating site 1
+T00 ERR ... 2023-9-1 5:21:44 Evaluating site 1
 T00 ERR ... Running DFTadding at
  position
 adding at
@@ -12099,10 +12099,10 @@ <h2>QM energy calculation<a class="headerlink" href="#QM-energy-calculation" tit
 T00 ERR ... Running GWBSE
 T00 ERR ... Running ESPFIT
 T00 ERR ... ===== Running on 2 threads =====
-T00 ERR ... 2023-8-25 5:23:57 Calculated Densities at Numerical Grid, Number of electrons is 2.24147e-08
-T00 ERR ... 2023-8-25 5:23:57 Calculating ESP at CHELPG grid points
-T00 ERR ... 2023-8-25 5:23:58 Netcharge constrained to 0
-T00 ERR ...  Sum of fitted charges: -1.11022e-16
+T00 ERR ... 2023-9-1 5:21:47 Calculated Densities at Numerical Grid, Number of electrons is 2.24147e-08
+T00 ERR ... 2023-9-1 5:21:47 Calculating ESP at CHELPG grid points
+T00 ERR ... 2023-9-1 5:21:48 Netcharge constrained to 0
+T00 ERR ...  Sum of fitted charges: -2.22045e-16
 T00 ERR ...  RMSE of fit:  0.00114403
 T00 ERR ...  RRMSE of fit: 0.0642009
 T00 ERR ... El Dipole from fitted charges [e*bohr]:
@@ -12110,7 +12110,7 @@ <h2>QM energy calculation<a class="headerlink" href="#QM-energy-calculation" tit
 T00 ERR ... El Dipole from exact qm density [e*bohr]:
                  dx = -0.5741 dy = -0.1919 dz = -0.6258 |d|^2 = +0.7581
 T00 ERR ... Written charges to MP_FILES/frame_0/n2s1/Methane_1_n2s1.mps
-T00 ERR ... 2023-8-25 5:23:58 Finished evaluating site 1
+T00 ERR ... 2023-9-1 5:21:48 Finished evaluating site 1
 T00 ERR ... Saving data to molecule_1.orb
 T00 ERR ... Reporting job results
 
@@ -12189,7 +12189,7 @@ <h2>QM calculation for pairs<a class="headerlink" href="#QM-calculation-for-pair
 
 please submit bugs to https://github.com/votca/votca/issues
 
-xtp_parallel, version 2023-rc.2-dev gitid: 4645704 (compiled Aug 25 2023, 05:20:12)
+xtp_parallel, version 2023-rc.2-dev gitid: 4645704 (compiled Sep  1 2023, 05:18:03)
 
 Initializing calculator
 ... iqm
@@ -12238,7 +12238,7 @@ <h2>QM calculation for pairs<a class="headerlink" href="#QM-calculation-for-pair
 
 please submit bugs to https://github.com/votca/votca/issues
 
-xtp_parallel, version 2023-rc.2-dev gitid: 4645704 (compiled Aug 25 2023, 05:20:12)
+xtp_parallel, version 2023-rc.2-dev gitid: 4645704 (compiled Sep  1 2023, 05:18:03)
 
 Initializing calculator
 ... iqm
@@ -12258,7 +12258,7 @@ <h2>QM calculation for pairs<a class="headerlink" href="#QM-calculation-for-pair
 T00 ERR ... Requesting next job
 T00 ERR ... Assign jobs from stack
 T00 ERR ... Next job: ID = 0=&gt; [ 0%]
-T00 ERR ... 2023-8-25 5:24:2 Evaluating pair 0 [0:1] out of 21093
+T00 ERR ... 2023-9-1 5:21:51 Evaluating pair 0 [0:1] out of 21093
 T00 ERR ... Running DFTadding at
  position
 adding at
@@ -12271,7 +12271,7 @@ <h2>QM calculation for pairs<a class="headerlink" href="#QM-calculation-for-pair
 T00 ERR ... Done with electronic couplings
 T00 ERR ... Running GWBSE
 T00 ERR ... Running BSECoupling
-T00 ERR ... 2023-8-25 5:24:6 Finished evaluating pair 0:1
+T00 ERR ... 2023-9-1 5:21:55 Finished evaluating pair 0:1
 T00 ERR ... Orb file is not saved according to options
 T00 ERR ... Reporting job results
 
@@ -12303,7 +12303,7 @@ <h2>QM calculation for pairs<a class="headerlink" href="#QM-calculation-for-pair
 
 please submit bugs to https://github.com/votca/votca/issues
 
-xtp_parallel, version 2023-rc.2-dev gitid: 4645704 (compiled Aug 25 2023, 05:20:12)
+xtp_parallel, version 2023-rc.2-dev gitid: 4645704 (compiled Sep  1 2023, 05:18:03)
 
 Initializing calculator
 ... iqm
@@ -12347,7 +12347,7 @@ <h2>Coupling<a class="headerlink" href="#Coupling" title="Permalink to this head
 
 please submit bugs to https://github.com/votca/votca/issues
 
-xtp_parallel, version 2023-rc.2-dev gitid: 4645704 (compiled Aug 25 2023, 05:20:12)
+xtp_parallel, version 2023-rc.2-dev gitid: 4645704 (compiled Sep  1 2023, 05:18:03)
 
 Initializing calculator
 ... iexcitoncl
@@ -12418,7 +12418,7 @@ <h2>Coupling<a class="headerlink" href="#Coupling" title="Permalink to this head
 
 please submit bugs to https://github.com/votca/votca/issues
 
-xtp_parallel, version 2023-rc.2-dev gitid: 4645704 (compiled Aug 25 2023, 05:20:12)
+xtp_parallel, version 2023-rc.2-dev gitid: 4645704 (compiled Sep  1 2023, 05:18:03)
 
 Initializing calculator
 ... iexcitoncl
@@ -12438,7 +12438,7 @@ <h2>Coupling<a class="headerlink" href="#Coupling" title="Permalink to this head
 T00 ERR ... Requesting next job
 T00 ERR ... Assign jobs from stack
 T00 ERR ... Next job: ID = 0=&gt; [ 0%]
-T00 ERR ... 2023-8-25 5:24:13 Evaluating pair 0 [0:2]
+T00 ERR ... 2023-9-1 5:22:2 Evaluating pair 0 [0:2]
 T00 ERR ... Reporting job results
 
 T00 ERR ... Requesting next job
@@ -12468,7 +12468,7 @@ <h2>Coupling<a class="headerlink" href="#Coupling" title="Permalink to this head
 
 please submit bugs to https://github.com/votca/votca/issues
 
-xtp_parallel, version 2023-rc.2-dev gitid: 4645704 (compiled Aug 25 2023, 05:20:12)
+xtp_parallel, version 2023-rc.2-dev gitid: 4645704 (compiled Sep  1 2023, 05:18:03)
 
 Initializing calculator
 ... iexcitoncl
@@ -12511,7 +12511,7 @@ <h2>Coupling analysis<a class="headerlink" href="#Coupling-analysis" title="Perm
 
 please submit bugs to https://github.com/votca/votca/issues
 
-xtp_run, version 2023-rc.2-dev gitid: 4645704 (compiled Aug 25 2023, 05:20:12)
+xtp_run, version 2023-rc.2-dev gitid: 4645704 (compiled Sep  1 2023, 05:18:03)
 
 Initializing calculator
 ... ianalyze
@@ -12617,7 +12617,7 @@ <h2>QMMM calculations<a class="headerlink" href="#QMMM-calculations" title="Perm
 
 please submit bugs to https://github.com/votca/votca/issues
 
-xtp_parallel, version 2023-rc.2-dev gitid: 4645704 (compiled Aug 25 2023, 05:20:12)
+xtp_parallel, version 2023-rc.2-dev gitid: 4645704 (compiled Sep  1 2023, 05:18:03)
 
 Initializing calculator
 ... qmmm
@@ -12659,7 +12659,7 @@ <h2>QMMM calculations<a class="headerlink" href="#QMMM-calculations" title="Perm
 
 please submit bugs to https://github.com/votca/votca/issues
 
-xtp_parallel, version 2023-rc.2-dev gitid: 4645704 (compiled Aug 25 2023, 05:20:12)
+xtp_parallel, version 2023-rc.2-dev gitid: 4645704 (compiled Sep  1 2023, 05:18:03)
 
 Initializing calculator
 ... qmmm
@@ -12680,29 +12680,29 @@ <h2>QMMM calculations<a class="headerlink" href="#QMMM-calculations" title="Perm
 T00 ERR ... Assign jobs from stack
 T00 ERR ... Next job: ID = 0=&gt; [ 0%]
 T00 ERR ...  Regions created
-T00 ERR ... Id: 0 type: qmregion size: 1 charge[e]= -2.79525e+14
+T00 ERR ... Id: 0 type: qmregion size: 1 charge[e]= -2.79456e+14
 T00 ERR ... Id: 1 type: polarregion size: 92 charge[e]= -5.09315e-15
 T00 ERR ... Id: 2 type: staticregion size: 178 charge[e]= -9.86711e-15
-T00 ERR ... 2023-8-25 5:24:20 Writing jobtopology to QMMM/frame_0/job_0_Methane_0:n/regions.pdb
-T00 ERR ... 2023-8-25 5:24:20 --Inter Region SCF Iteration 1 of 50
-T00 ERR ... 2023-8-25 5:24:20 Evaluating qmregion 0
-T00 ERR ... 2023-8-25 5:24:20 Evaluating interaction between qmregion 0 and polarregion 1
-T00 ERR ... 2023-8-25 5:24:20 Evaluating interaction between qmregion 0 and staticregion 2
+T00 ERR ... 2023-9-1 5:22:10 Writing jobtopology to QMMM/frame_0/job_0_Methane_0:n/regions.pdb
+T00 ERR ... 2023-9-1 5:22:10 --Inter Region SCF Iteration 1 of 50
+T00 ERR ... 2023-9-1 5:22:10 Evaluating qmregion 0
+T00 ERR ... 2023-9-1 5:22:10 Evaluating interaction between qmregion 0 and polarregion 1
+T00 ERR ... 2023-9-1 5:22:10 Evaluating interaction between qmregion 0 and staticregion 2
 T00 ERR ... Running DFT calculation
-T00 ERR ... 2023-8-25 5:24:20 Using 2 threads
-T00 ERR ... 2023-8-25 5:24:20 Using native Eigen implementation, no BLAS overload
+T00 ERR ... 2023-9-1 5:22:10 Using 2 threads
+T00 ERR ... 2023-9-1 5:22:10 Using native Eigen implementation, no BLAS overload
 T00 ERR ...  Molecule Coordinates [A]
 T00 ERR ...   C   +30.3000 +1.2704 +5.5205
 T00 ERR ...   H   +31.2392 +1.4802 +6.0301
 T00 ERR ...   H   +30.4910 +0.6554 +4.6433
 T00 ERR ...   H   +29.8500 +2.2100 +5.2100
 T00 ERR ...   H   +29.6200 +0.7500 +6.2000
-T00 ERR ... 2023-8-25 5:24:20 Loaded DFT Basis Set 3-21G with 17 functions
-T00 ERR ... 2023-8-25 5:24:20 Loaded AUX Basis Set aux-def2-svp with 104 functions
-T00 ERR ... 2023-8-25 5:24:20 Total number of electrons: 10
-T00 ERR ... 2023-8-25 5:24:20 Smallest value of AOOverlap matrix is 0.0336407
-T00 ERR ... 2023-8-25 5:24:20 Removed 0 basisfunction from inverse overlap matrix
-T00 ERR ... 2023-8-25 5:24:20 Convergence Options:
+T00 ERR ... 2023-9-1 5:22:10 Loaded DFT Basis Set 3-21G with 17 functions
+T00 ERR ... 2023-9-1 5:22:10 Loaded AUX Basis Set aux-def2-svp with 104 functions
+T00 ERR ... 2023-9-1 5:22:10 Total number of electrons: 10
+T00 ERR ... 2023-9-1 5:22:10 Smallest value of AOOverlap matrix is 0.0336407
+T00 ERR ... 2023-9-1 5:22:10 Removed 0 basisfunction from inverse overlap matrix
+T00 ERR ... 2023-9-1 5:22:10 Convergence Options:
 T00 ERR ...              Delta E [Ha]: 1e-07
 T00 ERR ...              DIIS max error: 1e-07
 T00 ERR ...              DIIS histlength: 20
@@ -12712,10 +12712,10 @@ <h2>QMMM calculations<a class="headerlink" href="#QMMM-calculations" title="Perm
 T00 ERR ...              Levelshift[Ha]: 0
 T00 ERR ...              Levelshift end: 0.2
 T00 ERR ...              Mixing Parameter alpha: 0.7
-T00 ERR ... 2023-8-25 5:24:20 Setup invariant parts of Electron Repulsion integrals
-T00 ERR ... 2023-8-25 5:24:20 Constructed independent particle hamiltonian
-T00 ERR ... 2023-8-25 5:24:20 Nuclear Repulsion Energy is 13.4434088
-T00 ERR ... 2023-8-25 5:24:20 1350 External sites
+T00 ERR ... 2023-9-1 5:22:10 Setup invariant parts of Electron Repulsion integrals
+T00 ERR ... 2023-9-1 5:22:10 Constructed independent particle hamiltonian
+T00 ERR ... 2023-9-1 5:22:10 Nuclear Repulsion Energy is 13.4434088
+T00 ERR ... 2023-9-1 5:22:10 1350 External sites
 T00 ERR ...  Name      Coordinates[a0]     charge[e]         dipole[e*a0]
 T00 ERR ...   C   +63.8902 +7.9543 +11.0171   -0.3282   +0.0000 +0.0000 +0.0000
 T00 ERR ...   H   +62.3892 +6.5470 +10.9796   +0.0824   +0.0000 +0.0000 +0.0000
@@ -12769,78 +12769,78 @@ <h2>QMMM calculations<a class="headerlink" href="#QMMM-calculations" title="Perm
 T00 ERR ...   H   +63.3627 +17.1020 +18.3492   +0.0819   +0.0000 +0.0000 +0.0000
 T00 ERR ...               ... (1300 sites not displayed)
 
-T00 ERR ... 2023-8-25 5:24:20 Filled DFT external multipole potential matrix
-T00 ERR ... 2023-8-25 5:24:20 Nuclei-external site interaction energy 0.0204347161
-T00 ERR ... 2023-8-25 5:24:20 Using hybrid functional with alpha=0.25
-T00 ERR ... 2023-8-25 5:24:20 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH
-T00 ERR ... 2023-8-25 5:24:20 Setup Initial Guess using: atom
-T00 ERR ... 2023-8-25 5:24:20 Calculating atom density for Cadding at
+T00 ERR ... 2023-9-1 5:22:10 Filled DFT external multipole potential matrix
+T00 ERR ... 2023-9-1 5:22:10 Nuclei-external site interaction energy 0.0204347161
+T00 ERR ... 2023-9-1 5:22:10 Using hybrid functional with alpha=0.25
+T00 ERR ... 2023-9-1 5:22:10 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH
+T00 ERR ... 2023-9-1 5:22:10 Setup Initial Guess using: atom
+T00 ERR ... 2023-9-1 5:22:10 Calculating atom density for Cadding at
  position
 
-T00 ERR ... 2023-8-25 5:24:21 Calculating atom density for Hadding at
+T00 ERR ... 2023-9-1 5:22:11 Calculating atom density for Hadding at
  position
 
-T00 ERR ... 2023-8-25 5:24:21 STARTING SCF cycle
+T00 ERR ... 2023-9-1 5:22:11 STARTING SCF cycle
 T00 ERR ...  --------------------------------------------------------------------------
 T00 ERR ...
-T00 ERR ... 2023-8-25 5:24:21 Iteration 1 of 100
-T00 ERR ... 2023-8-25 5:24:21 Total Energy -40.1570486273
-T00 ERR ... 2023-8-25 5:24:21 DIIs error 0.219689889334
-T00 ERR ... 2023-8-25 5:24:21 Delta Etot 0
-T00 ERR ...
-T00 ERR ... 2023-8-25 5:24:21 Iteration 2 of 100
-T00 ERR ... 2023-8-25 5:24:21 Total Energy -40.1929958671
-T00 ERR ... 2023-8-25 5:24:21 DIIs error 0.128777833988
-T00 ERR ... 2023-8-25 5:24:21 Delta Etot -0.0359472398464
-T00 ERR ...
-T00 ERR ... 2023-8-25 5:24:21 Iteration 3 of 100
-T00 ERR ... 2023-8-25 5:24:22 Total Energy -40.209483865
-T00 ERR ... 2023-8-25 5:24:22 DIIs error 0.0793411431108
-T00 ERR ... 2023-8-25 5:24:22 Delta Etot -0.016487997892
-T00 ERR ...
-T00 ERR ... 2023-8-25 5:24:22 Iteration 4 of 100
-T00 ERR ... 2023-8-25 5:24:22 Total Energy -40.2401676261
-T00 ERR ... 2023-8-25 5:24:22 DIIs error 0.0296047735871
-T00 ERR ... 2023-8-25 5:24:22 Delta Etot -0.0306837610599
-T00 ERR ...
-T00 ERR ... 2023-8-25 5:24:22 Iteration 5 of 100
-T00 ERR ... 2023-8-25 5:24:22 Total Energy -40.24006075
-T00 ERR ... 2023-8-25 5:24:22 DIIs error 0.0311802824608
-T00 ERR ... 2023-8-25 5:24:22 Delta Etot 0.00010687603762
-T00 ERR ...
-T00 ERR ... 2023-8-25 5:24:22 Iteration 6 of 100
-T00 ERR ... 2023-8-25 5:24:22 Total Energy -40.2424135955
-T00 ERR ... 2023-8-25 5:24:22 DIIs error 0.000315586011693
-T00 ERR ... 2023-8-25 5:24:22 Delta Etot -0.00235284545861
-T00 ERR ...
-T00 ERR ... 2023-8-25 5:24:22 Iteration 7 of 100
-T00 ERR ... 2023-8-25 5:24:22 Total Energy -40.2424138448
-T00 ERR ... 2023-8-25 5:24:22 DIIs error 2.08700287335e-05
-T00 ERR ... 2023-8-25 5:24:22 Delta Etot -2.49285413645e-07
-T00 ERR ...
-T00 ERR ... 2023-8-25 5:24:22 Iteration 8 of 100
-T00 ERR ... 2023-8-25 5:24:22 Total Energy -40.242413845
-T00 ERR ... 2023-8-25 5:24:22 DIIs error 1.08550543473e-05
-T00 ERR ... 2023-8-25 5:24:22 Delta Etot -2.62254218342e-10
-T00 ERR ...
-T00 ERR ... 2023-8-25 5:24:22 Iteration 9 of 100
-T00 ERR ... 2023-8-25 5:24:22 Total Energy -40.2424138454
-T00 ERR ... 2023-8-25 5:24:22 DIIs error 3.00317799905e-06
-T00 ERR ... 2023-8-25 5:24:22 Delta Etot -4.09791311995e-10
-T00 ERR ...
-T00 ERR ... 2023-8-25 5:24:22 Iteration 10 of 100
-T00 ERR ... 2023-8-25 5:24:22 Total Energy -40.2424138455
-T00 ERR ... 2023-8-25 5:24:22 DIIs error 8.25971377828e-07
-T00 ERR ... 2023-8-25 5:24:22 Delta Etot -3.22657456309e-11
-T00 ERR ...
-T00 ERR ... 2023-8-25 5:24:22 Iteration 11 of 100
-T00 ERR ... 2023-8-25 5:24:23 Total Energy -40.2424138455
-T00 ERR ... 2023-8-25 5:24:23 DIIs error 1.3169061908e-09
-T00 ERR ... 2023-8-25 5:24:23 Delta Etot -2.59348098552e-12
-T00 ERR ... 2023-8-25 5:24:23 Total Energy has converged to -2.59348099e-12[Ha] after 11 iterations. DIIS error is converged up to 1.31690619e-09
-T00 ERR ... 2023-8-25 5:24:23 Final Single Point Energy -40.2424138455 Ha
-T00 ERR ... 2023-8-25 5:24:23 Final Local Exc contribution -5.18435611699 Ha
-T00 ERR ... 2023-8-25 5:24:23 Final Non Local Ex contribution -1.63928269767 Ha
+T00 ERR ... 2023-9-1 5:22:11 Iteration 1 of 100
+T00 ERR ... 2023-9-1 5:22:11 Total Energy -40.1570486273
+T00 ERR ... 2023-9-1 5:22:11 DIIs error 0.219689889334
+T00 ERR ... 2023-9-1 5:22:11 Delta Etot 0
+T00 ERR ...
+T00 ERR ... 2023-9-1 5:22:11 Iteration 2 of 100
+T00 ERR ... 2023-9-1 5:22:12 Total Energy -40.1929958671
+T00 ERR ... 2023-9-1 5:22:12 DIIs error 0.128777833988
+T00 ERR ... 2023-9-1 5:22:12 Delta Etot -0.0359472398464
+T00 ERR ...
+T00 ERR ... 2023-9-1 5:22:12 Iteration 3 of 100
+T00 ERR ... 2023-9-1 5:22:12 Total Energy -40.209483865
+T00 ERR ... 2023-9-1 5:22:12 DIIs error 0.0793411431108
+T00 ERR ... 2023-9-1 5:22:12 Delta Etot -0.016487997892
+T00 ERR ...
+T00 ERR ... 2023-9-1 5:22:12 Iteration 4 of 100
+T00 ERR ... 2023-9-1 5:22:12 Total Energy -40.2401676261
+T00 ERR ... 2023-9-1 5:22:12 DIIs error 0.0296047735871
+T00 ERR ... 2023-9-1 5:22:12 Delta Etot -0.03068376106
+T00 ERR ...
+T00 ERR ... 2023-9-1 5:22:12 Iteration 5 of 100
+T00 ERR ... 2023-9-1 5:22:12 Total Energy -40.24006075
+T00 ERR ... 2023-9-1 5:22:12 DIIs error 0.0311802824608
+T00 ERR ... 2023-9-1 5:22:12 Delta Etot 0.000106876037677
+T00 ERR ...
+T00 ERR ... 2023-9-1 5:22:12 Iteration 6 of 100
+T00 ERR ... 2023-9-1 5:22:12 Total Energy -40.2424135955
+T00 ERR ... 2023-9-1 5:22:12 DIIs error 0.000315586011688
+T00 ERR ... 2023-9-1 5:22:12 Delta Etot -0.00235284545866
+T00 ERR ...
+T00 ERR ... 2023-9-1 5:22:12 Iteration 7 of 100
+T00 ERR ... 2023-9-1 5:22:12 Total Energy -40.2424138448
+T00 ERR ... 2023-9-1 5:22:12 DIIs error 2.08700287606e-05
+T00 ERR ... 2023-9-1 5:22:12 Delta Etot -2.49285449172e-07
+T00 ERR ...
+T00 ERR ... 2023-9-1 5:22:12 Iteration 8 of 100
+T00 ERR ... 2023-9-1 5:22:12 Total Energy -40.242413845
+T00 ERR ... 2023-9-1 5:22:12 DIIs error 1.08550543613e-05
+T00 ERR ... 2023-9-1 5:22:12 Delta Etot -2.6223290206e-10
+T00 ERR ...
+T00 ERR ... 2023-9-1 5:22:12 Iteration 9 of 100
+T00 ERR ... 2023-9-1 5:22:12 Total Energy -40.2424138454
+T00 ERR ... 2023-9-1 5:22:12 DIIs error 3.00317803109e-06
+T00 ERR ... 2023-9-1 5:22:12 Delta Etot -4.09748679431e-10
+T00 ERR ...
+T00 ERR ... 2023-9-1 5:22:12 Iteration 10 of 100
+T00 ERR ... 2023-9-1 5:22:12 Total Energy -40.2424138455
+T00 ERR ... 2023-9-1 5:22:12 DIIs error 8.25971394051e-07
+T00 ERR ... 2023-9-1 5:22:12 Delta Etot -3.22657456309e-11
+T00 ERR ...
+T00 ERR ... 2023-9-1 5:22:12 Iteration 11 of 100
+T00 ERR ... 2023-9-1 5:22:13 Total Energy -40.2424138455
+T00 ERR ... 2023-9-1 5:22:13 DIIs error 1.31693881184e-09
+T00 ERR ... 2023-9-1 5:22:13 Delta Etot -2.60058641288e-12
+T00 ERR ... 2023-9-1 5:22:13 Total Energy has converged to -2.60058641e-12[Ha] after 11 iterations. DIIS error is converged up to 1.31693881e-09
+T00 ERR ... 2023-9-1 5:22:13 Final Single Point Energy -40.2424138455 Ha
+T00 ERR ... 2023-9-1 5:22:13 Final Local Exc contribution -5.18435611699 Ha
+T00 ERR ... 2023-9-1 5:22:13 Final Non Local Ex contribution -1.63928269767 Ha
 T00 ERR ...   Orbital energies:
 T00 ERR ...   index occupation energy(Hartree)
 T00 ERR ...      0      2   -10.1489317519
@@ -12860,44 +12860,44 @@ <h2>QMMM calculations<a class="headerlink" href="#QMMM-calculations" title="Perm
 T00 ERR ...     14      0   +1.0887857975
 T00 ERR ...     15      0   +1.0898327458
 T00 ERR ...     16      0   +1.7110608067
-T00 ERR ... 2023-8-25 5:24:23 Electric Dipole is[e*bohr]:
-                 dx=0.00699744426794
+T00 ERR ... 2023-9-1 5:22:13 Electric Dipole is[e*bohr]:
+                 dx=0.00699744426793
                  dy=0.00987002179614
-                 dz=-0.00920995433495
+                 dz=-0.00920995433494
 T00 ERR ... Writing result to temp.orb
-T00 ERR ... 2023-8-25 5:24:23 DFT calculation took 2.752967608 seconds.
-T00 ERR ... 2023-8-25 5:24:23 Evaluating polarregion 1
-T00 ERR ... 2023-8-25 5:24:23 Evaluating interaction between polarregion 1 and qmregion 0
-T00 ERR ... 2023-8-25 5:24:23 Evaluating interaction between polarregion 1 and staticregion 2
-T00 ERR ... 2023-8-25 5:24:23 Starting Solving for classical polarization with 1380 degrees of freedom.
-T00 ERR ... 2023-8-25 5:24:23 CG: #iterations: 6, estimated error: 2.00536304568e-05
+T00 ERR ... 2023-9-1 5:22:13 DFT calculation took 2.642974938 seconds.
+T00 ERR ... 2023-9-1 5:22:13 Evaluating polarregion 1
+T00 ERR ... 2023-9-1 5:22:13 Evaluating interaction between polarregion 1 and qmregion 0
+T00 ERR ... 2023-9-1 5:22:13 Evaluating interaction between polarregion 1 and staticregion 2
+T00 ERR ... 2023-9-1 5:22:13 Starting Solving for classical polarization with 1380 degrees of freedom.
+T00 ERR ... 2023-9-1 5:22:13 CG: #iterations: 6, estimated error: 2.00536304568e-05
 T00 ERR ...   Total static energy [hrt]= 0.0009102654542
 T00 ERR ...   Total polar energy [hrt]= -0.0006100905345
 T00 ERR ...  Total energy [hrt]= 0.0003001749197
-T00 ERR ... 2023-8-25 5:24:23 Evaluating staticregion 2
-T00 ERR ... 2023-8-25 5:24:23 Writing checkpoint to checkpoint_iter_1.hdf5
+T00 ERR ... 2023-9-1 5:22:13 Evaluating staticregion 2
+T00 ERR ... 2023-9-1 5:22:13 Writing checkpoint to checkpoint_iter_1.hdf5
 T00 ERR ...  Region:qmregion 0 is not converged deltaE=-40.24241385 RMS Dmat=0.1635648179 MaxDmat=2.034289803
-T00 ERR ... 2023-8-25 5:24:23 Region:polarregion 1 is not converged deltaE=0.0003001749197
-T00 ERR ... 2023-8-25 5:24:23 --Total Energy all regions -40.24211367
-T00 ERR ... 2023-8-25 5:24:23 --Inter Region SCF Iteration 2 of 50
-T00 ERR ... 2023-8-25 5:24:23 Evaluating qmregion 0
-T00 ERR ... 2023-8-25 5:24:23 Evaluating interaction between qmregion 0 and polarregion 1
-T00 ERR ... 2023-8-25 5:24:23 Evaluating interaction between qmregion 0 and staticregion 2
+T00 ERR ... 2023-9-1 5:22:13 Region:polarregion 1 is not converged deltaE=0.0003001749197
+T00 ERR ... 2023-9-1 5:22:13 --Total Energy all regions -40.24211367
+T00 ERR ... 2023-9-1 5:22:13 --Inter Region SCF Iteration 2 of 50
+T00 ERR ... 2023-9-1 5:22:13 Evaluating qmregion 0
+T00 ERR ... 2023-9-1 5:22:13 Evaluating interaction between qmregion 0 and polarregion 1
+T00 ERR ... 2023-9-1 5:22:13 Evaluating interaction between qmregion 0 and staticregion 2
 T00 ERR ... Running DFT calculation
-T00 ERR ... 2023-8-25 5:24:23 Using 2 threads
-T00 ERR ... 2023-8-25 5:24:23 Using native Eigen implementation, no BLAS overload
+T00 ERR ... 2023-9-1 5:22:13 Using 2 threads
+T00 ERR ... 2023-9-1 5:22:13 Using native Eigen implementation, no BLAS overload
 T00 ERR ...  Molecule Coordinates [A]
 T00 ERR ...   C   +30.3000 +1.2704 +5.5205
 T00 ERR ...   H   +31.2392 +1.4802 +6.0301
 T00 ERR ...   H   +30.4910 +0.6554 +4.6433
 T00 ERR ...   H   +29.8500 +2.2100 +5.2100
 T00 ERR ...   H   +29.6200 +0.7500 +6.2000
-T00 ERR ... 2023-8-25 5:24:23 Loaded DFT Basis Set 3-21G with 17 functions
-T00 ERR ... 2023-8-25 5:24:23 Loaded AUX Basis Set aux-def2-svp with 104 functions
-T00 ERR ... 2023-8-25 5:24:23 Total number of electrons: 10
-T00 ERR ... 2023-8-25 5:24:23 Smallest value of AOOverlap matrix is 0.03364074275
-T00 ERR ... 2023-8-25 5:24:23 Removed 0 basisfunction from inverse overlap matrix
-T00 ERR ... 2023-8-25 5:24:23 Convergence Options:
+T00 ERR ... 2023-9-1 5:22:13 Loaded DFT Basis Set 3-21G with 17 functions
+T00 ERR ... 2023-9-1 5:22:13 Loaded AUX Basis Set aux-def2-svp with 104 functions
+T00 ERR ... 2023-9-1 5:22:13 Total number of electrons: 10
+T00 ERR ... 2023-9-1 5:22:13 Smallest value of AOOverlap matrix is 0.03364074275
+T00 ERR ... 2023-9-1 5:22:13 Removed 0 basisfunction from inverse overlap matrix
+T00 ERR ... 2023-9-1 5:22:13 Convergence Options:
 T00 ERR ...              Delta E [Ha]: 1e-07
 T00 ERR ...              DIIS max error: 1e-07
 T00 ERR ...              DIIS histlength: 20
@@ -12907,10 +12907,10 @@ <h2>QMMM calculations<a class="headerlink" href="#QMMM-calculations" title="Perm
 T00 ERR ...              Levelshift[Ha]: 0
 T00 ERR ...              Levelshift end: 0.2
 T00 ERR ...              Mixing Parameter alpha: 0.7
-T00 ERR ... 2023-8-25 5:24:23 Setup invariant parts of Electron Repulsion integrals
-T00 ERR ... 2023-8-25 5:24:23 Constructed independent particle hamiltonian
-T00 ERR ... 2023-8-25 5:24:23 Nuclear Repulsion Energy is 13.4434088
-T00 ERR ... 2023-8-25 5:24:23 1350 External sites
+T00 ERR ... 2023-9-1 5:22:13 Setup invariant parts of Electron Repulsion integrals
+T00 ERR ... 2023-9-1 5:22:13 Constructed independent particle hamiltonian
+T00 ERR ... 2023-9-1 5:22:13 Nuclear Repulsion Energy is 13.4434088
+T00 ERR ... 2023-9-1 5:22:13 1350 External sites
 T00 ERR ...  Name      Coordinates[a0]     charge[e]         dipole[e*a0]
 T00 ERR ...   C   +63.8902 +7.9543 +11.0171   -0.3282   +0.0023 -0.0026 -0.0071
 T00 ERR ...   H   +62.3892 +6.5470 +10.9796   +0.0824   +0.0017 -0.0006 -0.0018
@@ -12964,78 +12964,78 @@ <h2>QMMM calculations<a class="headerlink" href="#QMMM-calculations" title="Perm
 T00 ERR ...   H   +63.3627 +17.1020 +18.3492   +0.0819   -0.0014 -0.0007 +0.0011
 T00 ERR ...               ... (1300 sites not displayed)
 
-T00 ERR ... 2023-8-25 5:24:23 Filled DFT external multipole potential matrix
-T00 ERR ... 2023-8-25 5:24:23 Nuclei-external site interaction energy 0.0204347161
-T00 ERR ... 2023-8-25 5:24:23 Using hybrid functional with alpha=0.25
-T00 ERR ... 2023-8-25 5:24:23 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH
-T00 ERR ... 2023-8-25 5:24:23 Setup Initial Guess using: atom
-T00 ERR ... 2023-8-25 5:24:23 Calculating atom density for Cadding at
+T00 ERR ... 2023-9-1 5:22:13 Filled DFT external multipole potential matrix
+T00 ERR ... 2023-9-1 5:22:13 Nuclei-external site interaction energy 0.0204347161
+T00 ERR ... 2023-9-1 5:22:13 Using hybrid functional with alpha=0.25
+T00 ERR ... 2023-9-1 5:22:13 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH
+T00 ERR ... 2023-9-1 5:22:13 Setup Initial Guess using: atom
+T00 ERR ... 2023-9-1 5:22:13 Calculating atom density for Cadding at
  position
 
-T00 ERR ... 2023-8-25 5:24:24 Calculating atom density for Hadding at
+T00 ERR ... 2023-9-1 5:22:14 Calculating atom density for Hadding at
  position
 
-T00 ERR ... 2023-8-25 5:24:25 STARTING SCF cycle
+T00 ERR ... 2023-9-1 5:22:15 STARTING SCF cycle
 T00 ERR ...  --------------------------------------------------------------------------
 T00 ERR ...
-T00 ERR ... 2023-8-25 5:24:25 Iteration 1 of 100
-T00 ERR ... 2023-8-25 5:24:25 Total Energy -40.1612611508
-T00 ERR ... 2023-8-25 5:24:25 DIIs error 0.219710694807
-T00 ERR ... 2023-8-25 5:24:25 Delta Etot 0
-T00 ERR ...
-T00 ERR ... 2023-8-25 5:24:25 Iteration 2 of 100
-T00 ERR ... 2023-8-25 5:24:25 Total Energy -40.1972265256
-T00 ERR ... 2023-8-25 5:24:25 DIIs error 0.128786956338
-T00 ERR ... 2023-8-25 5:24:25 Delta Etot -0.0359653748476
-T00 ERR ...
-T00 ERR ... 2023-8-25 5:24:25 Iteration 3 of 100
-T00 ERR ... 2023-8-25 5:24:25 Total Energy -40.2137233083
-T00 ERR ... 2023-8-25 5:24:25 DIIs error 0.0793434828998
-T00 ERR ... 2023-8-25 5:24:25 Delta Etot -0.0164967826907
-T00 ERR ...
-T00 ERR ... 2023-8-25 5:24:25 Iteration 4 of 100
-T00 ERR ... 2023-8-25 5:24:25 Total Energy -40.2444216105
-T00 ERR ... 2023-8-25 5:24:25 DIIs error 0.0296179574865
-T00 ERR ... 2023-8-25 5:24:25 Delta Etot -0.0306983021702
-T00 ERR ...
-T00 ERR ... 2023-8-25 5:24:25 Iteration 5 of 100
-T00 ERR ... 2023-8-25 5:24:25 Total Energy -40.2443154623
-T00 ERR ... 2023-8-25 5:24:25 DIIs error 0.0311898024755
-T00 ERR ... 2023-8-25 5:24:25 Delta Etot 0.000106148163283
-T00 ERR ...
-T00 ERR ... 2023-8-25 5:24:25 Iteration 6 of 100
-T00 ERR ... 2023-8-25 5:24:25 Total Energy -40.2466692301
-T00 ERR ... 2023-8-25 5:24:25 DIIs error 0.000313153880512
-T00 ERR ... 2023-8-25 5:24:25 Delta Etot -0.00235376778968
-T00 ERR ...
-T00 ERR ... 2023-8-25 5:24:25 Iteration 7 of 100
-T00 ERR ... 2023-8-25 5:24:25 Total Energy -40.2466694754
-T00 ERR ... 2023-8-25 5:24:25 DIIs error 2.08661333299e-05
-T00 ERR ... 2023-8-25 5:24:25 Delta Etot -2.45326276627e-07
-T00 ERR ...
-T00 ERR ... 2023-8-25 5:24:25 Iteration 8 of 100
-T00 ERR ... 2023-8-25 5:24:26 Total Energy -40.2466694757
-T00 ERR ... 2023-8-25 5:24:26 DIIs error 1.08473658636e-05
-T00 ERR ... 2023-8-25 5:24:26 Delta Etot -2.62794230821e-10
-T00 ERR ...
-T00 ERR ... 2023-8-25 5:24:26 Iteration 9 of 100
-T00 ERR ... 2023-8-25 5:24:26 Total Energy -40.2466694761
-T00 ERR ... 2023-8-25 5:24:26 DIIs error 3.00633339344e-06
-T00 ERR ... 2023-8-25 5:24:26 Delta Etot -4.08839184729e-10
-T00 ERR ...
-T00 ERR ... 2023-8-25 5:24:26 Iteration 10 of 100
-T00 ERR ... 2023-8-25 5:24:26 Total Energy -40.2466694761
-T00 ERR ... 2023-8-25 5:24:26 DIIs error 8.27826921892e-07
-T00 ERR ... 2023-8-25 5:24:26 Delta Etot -3.25286464431e-11
-T00 ERR ...
-T00 ERR ... 2023-8-25 5:24:26 Iteration 11 of 100
-T00 ERR ... 2023-8-25 5:24:26 Total Energy -40.2466694761
-T00 ERR ... 2023-8-25 5:24:26 DIIs error 1.32052740177e-09
-T00 ERR ... 2023-8-25 5:24:26 Delta Etot -2.4797941478e-12
-T00 ERR ... 2023-8-25 5:24:26 Total Energy has converged to -2.47979415e-12[Ha] after 11 iterations. DIIS error is converged up to 1.3205274e-09
-T00 ERR ... 2023-8-25 5:24:26 Final Single Point Energy -40.2466694761 Ha
-T00 ERR ... 2023-8-25 5:24:26 Final Local Exc contribution -5.18438664646 Ha
-T00 ERR ... 2023-8-25 5:24:26 Final Non Local Ex contribution -1.63929070408 Ha
+T00 ERR ... 2023-9-1 5:22:15 Iteration 1 of 100
+T00 ERR ... 2023-9-1 5:22:15 Total Energy -40.1612611508
+T00 ERR ... 2023-9-1 5:22:15 DIIs error 0.219710694807
+T00 ERR ... 2023-9-1 5:22:15 Delta Etot 0
+T00 ERR ...
+T00 ERR ... 2023-9-1 5:22:15 Iteration 2 of 100
+T00 ERR ... 2023-9-1 5:22:15 Total Energy -40.1972265256
+T00 ERR ... 2023-9-1 5:22:15 DIIs error 0.128786956338
+T00 ERR ... 2023-9-1 5:22:15 Delta Etot -0.0359653748475
+T00 ERR ...
+T00 ERR ... 2023-9-1 5:22:15 Iteration 3 of 100
+T00 ERR ... 2023-9-1 5:22:15 Total Energy -40.2137233083
+T00 ERR ... 2023-9-1 5:22:15 DIIs error 0.0793434828998
+T00 ERR ... 2023-9-1 5:22:15 Delta Etot -0.0164967826908
+T00 ERR ...
+T00 ERR ... 2023-9-1 5:22:15 Iteration 4 of 100
+T00 ERR ... 2023-9-1 5:22:15 Total Energy -40.2444216105
+T00 ERR ... 2023-9-1 5:22:15 DIIs error 0.0296179574865
+T00 ERR ... 2023-9-1 5:22:15 Delta Etot -0.0306983021702
+T00 ERR ...
+T00 ERR ... 2023-9-1 5:22:15 Iteration 5 of 100
+T00 ERR ... 2023-9-1 5:22:15 Total Energy -40.2443154623
+T00 ERR ... 2023-9-1 5:22:15 DIIs error 0.0311898024755
+T00 ERR ... 2023-9-1 5:22:15 Delta Etot 0.000106148163312
+T00 ERR ...
+T00 ERR ... 2023-9-1 5:22:15 Iteration 6 of 100
+T00 ERR ... 2023-9-1 5:22:15 Total Energy -40.2466692301
+T00 ERR ... 2023-9-1 5:22:15 DIIs error 0.000313153880588
+T00 ERR ... 2023-9-1 5:22:15 Delta Etot -0.00235376778969
+T00 ERR ...
+T00 ERR ... 2023-9-1 5:22:15 Iteration 7 of 100
+T00 ERR ... 2023-9-1 5:22:15 Total Energy -40.2466694754
+T00 ERR ... 2023-9-1 5:22:15 DIIs error 2.08661333419e-05
+T00 ERR ... 2023-9-1 5:22:15 Delta Etot -2.453262411e-07
+T00 ERR ...
+T00 ERR ... 2023-9-1 5:22:15 Iteration 8 of 100
+T00 ERR ... 2023-9-1 5:22:16 Total Energy -40.2466694757
+T00 ERR ... 2023-9-1 5:22:16 DIIs error 1.08473658693e-05
+T00 ERR ... 2023-9-1 5:22:16 Delta Etot -2.62886601377e-10
+T00 ERR ...
+T00 ERR ... 2023-9-1 5:22:16 Iteration 9 of 100
+T00 ERR ... 2023-9-1 5:22:16 Total Energy -40.2466694761
+T00 ERR ... 2023-9-1 5:22:16 DIIs error 3.0063334223e-06
+T00 ERR ... 2023-9-1 5:22:16 Delta Etot -4.08789446738e-10
+T00 ERR ...
+T00 ERR ... 2023-9-1 5:22:16 Iteration 10 of 100
+T00 ERR ... 2023-9-1 5:22:16 Total Energy -40.2466694761
+T00 ERR ... 2023-9-1 5:22:16 DIIs error 8.27826932449e-07
+T00 ERR ... 2023-9-1 5:22:16 Delta Etot -3.25215410157e-11
+T00 ERR ...
+T00 ERR ... 2023-9-1 5:22:16 Iteration 11 of 100
+T00 ERR ... 2023-9-1 5:22:16 Total Energy -40.2466694761
+T00 ERR ... 2023-9-1 5:22:16 DIIs error 1.32054329849e-09
+T00 ERR ... 2023-9-1 5:22:16 Delta Etot -2.46558329309e-12
+T00 ERR ... 2023-9-1 5:22:16 Total Energy has converged to -2.46558329e-12[Ha] after 11 iterations. DIIS error is converged up to 1.3205433e-09
+T00 ERR ... 2023-9-1 5:22:16 Final Single Point Energy -40.2466694761 Ha
+T00 ERR ... 2023-9-1 5:22:16 Final Local Exc contribution -5.18438664646 Ha
+T00 ERR ... 2023-9-1 5:22:16 Final Non Local Ex contribution -1.63929070408 Ha
 T00 ERR ...   Orbital energies:
 T00 ERR ...   index occupation energy(Hartree)
 T00 ERR ...      0      2   -10.1492575683
@@ -13055,44 +13055,44 @@ <h2>QMMM calculations<a class="headerlink" href="#QMMM-calculations" title="Perm
 T00 ERR ...     14      0   +1.0885046099
 T00 ERR ...     15      0   +1.0894811770
 T00 ERR ...     16      0   +1.7107222299
-T00 ERR ... 2023-8-25 5:24:26 Electric Dipole is[e*bohr]:
+T00 ERR ... 2023-9-1 5:22:16 Electric Dipole is[e*bohr]:
                  dx=0.00685376198585
-                 dy=0.00923445963331
+                 dy=0.0092344596333
                  dz=-0.00815833189803
 T00 ERR ... Writing result to temp.orb
-T00 ERR ... 2023-8-25 5:24:26 DFT calculation took 2.774206957 seconds.
-T00 ERR ... 2023-8-25 5:24:26 Evaluating polarregion 1
-T00 ERR ... 2023-8-25 5:24:26 Evaluating interaction between polarregion 1 and qmregion 0
-T00 ERR ... 2023-8-25 5:24:27 Evaluating interaction between polarregion 1 and staticregion 2
-T00 ERR ... 2023-8-25 5:24:27 Starting Solving for classical polarization with 1380 degrees of freedom.
-T00 ERR ... 2023-8-25 5:24:27 CG: #iterations: 2, estimated error: 3.2255045513e-05
+T00 ERR ... 2023-9-1 5:22:16 DFT calculation took 2.623467132 seconds.
+T00 ERR ... 2023-9-1 5:22:16 Evaluating polarregion 1
+T00 ERR ... 2023-9-1 5:22:16 Evaluating interaction between polarregion 1 and qmregion 0
+T00 ERR ... 2023-9-1 5:22:16 Evaluating interaction between polarregion 1 and staticregion 2
+T00 ERR ... 2023-9-1 5:22:16 Starting Solving for classical polarization with 1380 degrees of freedom.
+T00 ERR ... 2023-9-1 5:22:16 CG: #iterations: 2, estimated error: 3.22550455129e-05
 T00 ERR ...   Total static energy [hrt]= 0.0009102654542
 T00 ERR ...   Total polar energy [hrt]= -0.0006099814217
 T00 ERR ...  Total energy [hrt]= 0.0003002840325
-T00 ERR ... 2023-8-25 5:24:27 Evaluating staticregion 2
-T00 ERR ... 2023-8-25 5:24:27 Writing checkpoint to checkpoint_iter_2.hdf5
+T00 ERR ... 2023-9-1 5:22:16 Evaluating staticregion 2
+T00 ERR ... 2023-9-1 5:22:16 Writing checkpoint to checkpoint_iter_2.hdf5
 T00 ERR ...  Region:qmregion 0 is not converged deltaE=-0.004255630639 RMS Dmat=9.662261105e-05 MaxDmat=0.0005641721303
-T00 ERR ... 2023-8-25 5:24:27 Region:polarregion 1 is converged deltaE=1.091127552e-07
-T00 ERR ... 2023-8-25 5:24:27 --Total Energy all regions -40.24636919
-T00 ERR ... 2023-8-25 5:24:27 --Inter Region SCF Iteration 3 of 50
-T00 ERR ... 2023-8-25 5:24:27 Evaluating qmregion 0
-T00 ERR ... 2023-8-25 5:24:27 Evaluating interaction between qmregion 0 and polarregion 1
-T00 ERR ... 2023-8-25 5:24:27 Evaluating interaction between qmregion 0 and staticregion 2
+T00 ERR ... 2023-9-1 5:22:17 Region:polarregion 1 is converged deltaE=1.091127552e-07
+T00 ERR ... 2023-9-1 5:22:17 --Total Energy all regions -40.24636919
+T00 ERR ... 2023-9-1 5:22:17 --Inter Region SCF Iteration 3 of 50
+T00 ERR ... 2023-9-1 5:22:17 Evaluating qmregion 0
+T00 ERR ... 2023-9-1 5:22:17 Evaluating interaction between qmregion 0 and polarregion 1
+T00 ERR ... 2023-9-1 5:22:17 Evaluating interaction between qmregion 0 and staticregion 2
 T00 ERR ... Running DFT calculation
-T00 ERR ... 2023-8-25 5:24:27 Using 2 threads
-T00 ERR ... 2023-8-25 5:24:27 Using native Eigen implementation, no BLAS overload
+T00 ERR ... 2023-9-1 5:22:17 Using 2 threads
+T00 ERR ... 2023-9-1 5:22:17 Using native Eigen implementation, no BLAS overload
 T00 ERR ...  Molecule Coordinates [A]
 T00 ERR ...   C   +30.3000 +1.2704 +5.5205
 T00 ERR ...   H   +31.2392 +1.4802 +6.0301
 T00 ERR ...   H   +30.4910 +0.6554 +4.6433
 T00 ERR ...   H   +29.8500 +2.2100 +5.2100
 T00 ERR ...   H   +29.6200 +0.7500 +6.2000
-T00 ERR ... 2023-8-25 5:24:27 Loaded DFT Basis Set 3-21G with 17 functions
-T00 ERR ... 2023-8-25 5:24:27 Loaded AUX Basis Set aux-def2-svp with 104 functions
-T00 ERR ... 2023-8-25 5:24:27 Total number of electrons: 10
-T00 ERR ... 2023-8-25 5:24:27 Smallest value of AOOverlap matrix is 0.03364074275
-T00 ERR ... 2023-8-25 5:24:27 Removed 0 basisfunction from inverse overlap matrix
-T00 ERR ... 2023-8-25 5:24:27 Convergence Options:
+T00 ERR ... 2023-9-1 5:22:17 Loaded DFT Basis Set 3-21G with 17 functions
+T00 ERR ... 2023-9-1 5:22:17 Loaded AUX Basis Set aux-def2-svp with 104 functions
+T00 ERR ... 2023-9-1 5:22:17 Total number of electrons: 10
+T00 ERR ... 2023-9-1 5:22:17 Smallest value of AOOverlap matrix is 0.03364074275
+T00 ERR ... 2023-9-1 5:22:17 Removed 0 basisfunction from inverse overlap matrix
+T00 ERR ... 2023-9-1 5:22:17 Convergence Options:
 T00 ERR ...              Delta E [Ha]: 1e-07
 T00 ERR ...              DIIS max error: 1e-07
 T00 ERR ...              DIIS histlength: 20
@@ -13102,10 +13102,10 @@ <h2>QMMM calculations<a class="headerlink" href="#QMMM-calculations" title="Perm
 T00 ERR ...              Levelshift[Ha]: 0
 T00 ERR ...              Levelshift end: 0.2
 T00 ERR ...              Mixing Parameter alpha: 0.7
-T00 ERR ... 2023-8-25 5:24:27 Setup invariant parts of Electron Repulsion integrals
-T00 ERR ... 2023-8-25 5:24:27 Constructed independent particle hamiltonian
-T00 ERR ... 2023-8-25 5:24:27 Nuclear Repulsion Energy is 13.4434088
-T00 ERR ... 2023-8-25 5:24:27 1350 External sites
+T00 ERR ... 2023-9-1 5:22:17 Setup invariant parts of Electron Repulsion integrals
+T00 ERR ... 2023-9-1 5:22:17 Constructed independent particle hamiltonian
+T00 ERR ... 2023-9-1 5:22:17 Nuclear Repulsion Energy is 13.4434088
+T00 ERR ... 2023-9-1 5:22:17 1350 External sites
 T00 ERR ...  Name      Coordinates[a0]     charge[e]         dipole[e*a0]
 T00 ERR ...   C   +63.8902 +7.9543 +11.0171   -0.3282   +0.0023 -0.0026 -0.0071
 T00 ERR ...   H   +62.3892 +6.5470 +10.9796   +0.0824   +0.0017 -0.0006 -0.0018
@@ -13159,78 +13159,78 @@ <h2>QMMM calculations<a class="headerlink" href="#QMMM-calculations" title="Perm
 T00 ERR ...   H   +63.3627 +17.1020 +18.3492   +0.0819   -0.0014 -0.0007 +0.0011
 T00 ERR ...               ... (1300 sites not displayed)
 
-T00 ERR ... 2023-8-25 5:24:27 Filled DFT external multipole potential matrix
-T00 ERR ... 2023-8-25 5:24:27 Nuclei-external site interaction energy 0.0204347161
-T00 ERR ... 2023-8-25 5:24:27 Using hybrid functional with alpha=0.25
-T00 ERR ... 2023-8-25 5:24:27 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH
-T00 ERR ... 2023-8-25 5:24:27 Setup Initial Guess using: atom
-T00 ERR ... 2023-8-25 5:24:27 Calculating atom density for Cadding at
+T00 ERR ... 2023-9-1 5:22:17 Filled DFT external multipole potential matrix
+T00 ERR ... 2023-9-1 5:22:17 Nuclei-external site interaction energy 0.0204347161
+T00 ERR ... 2023-9-1 5:22:17 Using hybrid functional with alpha=0.25
+T00 ERR ... 2023-9-1 5:22:17 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH
+T00 ERR ... 2023-9-1 5:22:17 Setup Initial Guess using: atom
+T00 ERR ... 2023-9-1 5:22:17 Calculating atom density for Cadding at
  position
 
-T00 ERR ... 2023-8-25 5:24:28 Calculating atom density for Hadding at
+T00 ERR ... 2023-9-1 5:22:18 Calculating atom density for Hadding at
  position
 
-T00 ERR ... 2023-8-25 5:24:28 STARTING SCF cycle
+T00 ERR ... 2023-9-1 5:22:18 STARTING SCF cycle
 T00 ERR ...  --------------------------------------------------------------------------
 T00 ERR ...
-T00 ERR ... 2023-8-25 5:24:28 Iteration 1 of 100
-T00 ERR ... 2023-8-25 5:24:28 Total Energy -40.1612759261
-T00 ERR ... 2023-8-25 5:24:28 DIIs error 0.219710748579
-T00 ERR ... 2023-8-25 5:24:28 Delta Etot 0
-T00 ERR ...
-T00 ERR ... 2023-8-25 5:24:28 Iteration 2 of 100
-T00 ERR ... 2023-8-25 5:24:28 Total Energy -40.197241349
-T00 ERR ... 2023-8-25 5:24:28 DIIs error 0.128786978886
-T00 ERR ... 2023-8-25 5:24:28 Delta Etot -0.0359654229422
-T00 ERR ...
-T00 ERR ... 2023-8-25 5:24:28 Iteration 3 of 100
-T00 ERR ... 2023-8-25 5:24:28 Total Energy -40.2137381549
-T00 ERR ... 2023-8-25 5:24:28 DIIs error 0.079343488077
-T00 ERR ... 2023-8-25 5:24:28 Delta Etot -0.0164968058627
-T00 ERR ...
-T00 ERR ... 2023-8-25 5:24:28 Iteration 4 of 100
-T00 ERR ... 2023-8-25 5:24:29 Total Energy -40.2444364958
-T00 ERR ... 2023-8-25 5:24:29 DIIs error 0.0296179019705
-T00 ERR ... 2023-8-25 5:24:29 Delta Etot -0.0306983409321
-T00 ERR ...
-T00 ERR ... 2023-8-25 5:24:29 Iteration 5 of 100
-T00 ERR ... 2023-8-25 5:24:29 Total Energy -40.2443303494
-T00 ERR ... 2023-8-25 5:24:29 DIIs error 0.0311897389336
-T00 ERR ... 2023-8-25 5:24:29 Delta Etot 0.000106146392746
-T00 ERR ...
-T00 ERR ... 2023-8-25 5:24:29 Iteration 6 of 100
-T00 ERR ... 2023-8-25 5:24:29 Total Energy -40.2466841197
-T00 ERR ... 2023-8-25 5:24:29 DIIs error 0.000313148403385
-T00 ERR ... 2023-8-25 5:24:29 Delta Etot -0.00235377025968
-T00 ERR ...
-T00 ERR ... 2023-8-25 5:24:29 Iteration 7 of 100
-T00 ERR ... 2023-8-25 5:24:29 Total Energy -40.246684365
-T00 ERR ... 2023-8-25 5:24:29 DIIs error 2.08661170749e-05
-T00 ERR ... 2023-8-25 5:24:29 Delta Etot -2.45316726932e-07
-T00 ERR ...
-T00 ERR ... 2023-8-25 5:24:29 Iteration 8 of 100
-T00 ERR ... 2023-8-25 5:24:29 Total Energy -40.2466843652
-T00 ERR ... 2023-8-25 5:24:29 DIIs error 1.08473724993e-05
-T00 ERR ... 2023-8-25 5:24:29 Delta Etot -2.62801336248e-10
-T00 ERR ...
-T00 ERR ... 2023-8-25 5:24:29 Iteration 9 of 100
-T00 ERR ... 2023-8-25 5:24:29 Total Energy -40.2466843657
-T00 ERR ... 2023-8-25 5:24:29 DIIs error 3.00657691548e-06
-T00 ERR ... 2023-8-25 5:24:29 Delta Etot -4.0881076302e-10
-T00 ERR ...
-T00 ERR ... 2023-8-25 5:24:29 Iteration 10 of 100
-T00 ERR ... 2023-8-25 5:24:29 Total Energy -40.2466843657
-T00 ERR ... 2023-8-25 5:24:29 DIIs error 8.27926708107e-07
-T00 ERR ... 2023-8-25 5:24:29 Delta Etot -3.24789084516e-11
-T00 ERR ...
-T00 ERR ... 2023-8-25 5:24:29 Iteration 11 of 100
-T00 ERR ... 2023-8-25 5:24:29 Total Energy -40.2466843657
-T00 ERR ... 2023-8-25 5:24:29 DIIs error 1.32047856424e-09
-T00 ERR ... 2023-8-25 5:24:29 Delta Etot -2.45847786573e-12
-T00 ERR ... 2023-8-25 5:24:29 Total Energy has converged to -2.45847787e-12[Ha] after 11 iterations. DIIS error is converged up to 1.32047856e-09
-T00 ERR ... 2023-8-25 5:24:29 Final Single Point Energy -40.2466843657 Ha
-T00 ERR ... 2023-8-25 5:24:29 Final Local Exc contribution -5.18438673299 Ha
-T00 ERR ... 2023-8-25 5:24:29 Final Non Local Ex contribution -1.6392907273 Ha
+T00 ERR ... 2023-9-1 5:22:18 Iteration 1 of 100
+T00 ERR ... 2023-9-1 5:22:18 Total Energy -40.1612759261
+T00 ERR ... 2023-9-1 5:22:18 DIIs error 0.219710748579
+T00 ERR ... 2023-9-1 5:22:18 Delta Etot 0
+T00 ERR ...
+T00 ERR ... 2023-9-1 5:22:18 Iteration 2 of 100
+T00 ERR ... 2023-9-1 5:22:18 Total Energy -40.197241349
+T00 ERR ... 2023-9-1 5:22:18 DIIs error 0.128786978886
+T00 ERR ... 2023-9-1 5:22:18 Delta Etot -0.0359654229423
+T00 ERR ...
+T00 ERR ... 2023-9-1 5:22:18 Iteration 3 of 100
+T00 ERR ... 2023-9-1 5:22:18 Total Energy -40.2137381549
+T00 ERR ... 2023-9-1 5:22:18 DIIs error 0.079343488077
+T00 ERR ... 2023-9-1 5:22:18 Delta Etot -0.0164968058627
+T00 ERR ...
+T00 ERR ... 2023-9-1 5:22:18 Iteration 4 of 100
+T00 ERR ... 2023-9-1 5:22:18 Total Energy -40.2444364958
+T00 ERR ... 2023-9-1 5:22:18 DIIs error 0.0296179019705
+T00 ERR ... 2023-9-1 5:22:18 Delta Etot -0.030698340932
+T00 ERR ...
+T00 ERR ... 2023-9-1 5:22:18 Iteration 5 of 100
+T00 ERR ... 2023-9-1 5:22:18 Total Energy -40.2443303494
+T00 ERR ... 2023-9-1 5:22:18 DIIs error 0.0311897389336
+T00 ERR ... 2023-9-1 5:22:18 Delta Etot 0.000106146392724
+T00 ERR ...
+T00 ERR ... 2023-9-1 5:22:18 Iteration 6 of 100
+T00 ERR ... 2023-9-1 5:22:19 Total Energy -40.2466841197
+T00 ERR ... 2023-9-1 5:22:19 DIIs error 0.000313148403359
+T00 ERR ... 2023-9-1 5:22:19 Delta Etot -0.00235377025965
+T00 ERR ...
+T00 ERR ... 2023-9-1 5:22:19 Iteration 7 of 100
+T00 ERR ... 2023-9-1 5:22:19 Total Energy -40.246684365
+T00 ERR ... 2023-9-1 5:22:19 DIIs error 2.08661170835e-05
+T00 ERR ... 2023-9-1 5:22:19 Delta Etot -2.45316734038e-07
+T00 ERR ...
+T00 ERR ... 2023-9-1 5:22:19 Iteration 8 of 100
+T00 ERR ... 2023-9-1 5:22:19 Total Energy -40.2466843652
+T00 ERR ... 2023-9-1 5:22:19 DIIs error 1.08473725074e-05
+T00 ERR ... 2023-9-1 5:22:19 Delta Etot -2.62751598257e-10
+T00 ERR ...
+T00 ERR ... 2023-9-1 5:22:19 Iteration 9 of 100
+T00 ERR ... 2023-9-1 5:22:19 Total Energy -40.2466843657
+T00 ERR ... 2023-9-1 5:22:19 DIIs error 3.00657691784e-06
+T00 ERR ... 2023-9-1 5:22:19 Delta Etot -4.08874711866e-10
+T00 ERR ...
+T00 ERR ... 2023-9-1 5:22:19 Iteration 10 of 100
+T00 ERR ... 2023-9-1 5:22:19 Total Energy -40.2466843657
+T00 ERR ... 2023-9-1 5:22:19 DIIs error 8.27926712959e-07
+T00 ERR ... 2023-9-1 5:22:19 Delta Etot -3.2486013879e-11
+T00 ERR ...
+T00 ERR ... 2023-9-1 5:22:19 Iteration 11 of 100
+T00 ERR ... 2023-9-1 5:22:19 Total Energy -40.2466843657
+T00 ERR ... 2023-9-1 5:22:19 DIIs error 1.32048167469e-09
+T00 ERR ... 2023-9-1 5:22:19 Delta Etot -2.4797941478e-12
+T00 ERR ... 2023-9-1 5:22:19 Total Energy has converged to -2.47979415e-12[Ha] after 11 iterations. DIIS error is converged up to 1.32048167e-09
+T00 ERR ... 2023-9-1 5:22:19 Final Single Point Energy -40.2466843657 Ha
+T00 ERR ... 2023-9-1 5:22:19 Final Local Exc contribution -5.18438673299 Ha
+T00 ERR ... 2023-9-1 5:22:19 Final Non Local Ex contribution -1.6392907273 Ha
 T00 ERR ...   Orbital energies:
 T00 ERR ...   index occupation energy(Hartree)
 T00 ERR ...      0      2   -10.1492587942
@@ -13250,26 +13250,26 @@ <h2>QMMM calculations<a class="headerlink" href="#QMMM-calculations" title="Perm
 T00 ERR ...     14      0   +1.0885031086
 T00 ERR ...     15      0   +1.0894779289
 T00 ERR ...     16      0   +1.7107209314
-T00 ERR ... 2023-8-25 5:24:29 Electric Dipole is[e*bohr]:
+T00 ERR ... 2023-9-1 5:22:19 Electric Dipole is[e*bohr]:
                  dx=0.0068494342642
                  dy=0.00921442548664
-                 dz=-0.00812527464213
+                 dz=-0.00812527464214
 T00 ERR ... Writing result to temp.orb
-T00 ERR ... 2023-8-25 5:24:29 DFT calculation took 2.751366973 seconds.
-T00 ERR ... 2023-8-25 5:24:29 Evaluating polarregion 1
-T00 ERR ... 2023-8-25 5:24:29 Evaluating interaction between polarregion 1 and qmregion 0
-T00 ERR ... 2023-8-25 5:24:30 Evaluating interaction between polarregion 1 and staticregion 2
-T00 ERR ... 2023-8-25 5:24:30 Starting Solving for classical polarization with 1380 degrees of freedom.
-T00 ERR ... 2023-8-25 5:24:30 CG: #iterations: 0, estimated error: 1.83589513169e-05
+T00 ERR ... 2023-9-1 5:22:19 DFT calculation took 2.635655461 seconds.
+T00 ERR ... 2023-9-1 5:22:19 Evaluating polarregion 1
+T00 ERR ... 2023-9-1 5:22:19 Evaluating interaction between polarregion 1 and qmregion 0
+T00 ERR ... 2023-9-1 5:22:20 Evaluating interaction between polarregion 1 and staticregion 2
+T00 ERR ... 2023-9-1 5:22:20 Starting Solving for classical polarization with 1380 degrees of freedom.
+T00 ERR ... 2023-9-1 5:22:20 CG: #iterations: 0, estimated error: 1.83589513082e-05
 T00 ERR ...   Total static energy [hrt]= 0.0009102654542
 T00 ERR ...   Total polar energy [hrt]= -0.0006099814189
 T00 ERR ...  Total energy [hrt]= 0.0003002840353
-T00 ERR ... 2023-8-25 5:24:30 Evaluating staticregion 2
-T00 ERR ... 2023-8-25 5:24:30 Writing checkpoint to checkpoint_iter_3.hdf5
-T00 ERR ...  Region:qmregion 0 is converged deltaE=-1.488956951e-05 RMS Dmat=2.039532388e-06 MaxDmat=1.056655177e-05
-T00 ERR ... 2023-8-25 5:24:30 Region:polarregion 1 is converged deltaE=2.832879015e-12
-T00 ERR ... 2023-8-25 5:24:30 --Total Energy all regions -40.24638408
-T00 ERR ... 2023-8-25 5:24:30 Job converged after 3 iterations.
+T00 ERR ... 2023-9-1 5:22:20 Evaluating staticregion 2
+T00 ERR ... 2023-9-1 5:22:20 Writing checkpoint to checkpoint_iter_3.hdf5
+T00 ERR ...  Region:qmregion 0 is converged deltaE=-1.488956955e-05 RMS Dmat=2.039532386e-06 MaxDmat=1.056655174e-05
+T00 ERR ... 2023-9-1 5:22:20 Region:polarregion 1 is converged deltaE=2.832868082e-12
+T00 ERR ... 2023-9-1 5:22:20 --Total Energy all regions -40.24638408
+T00 ERR ... 2023-9-1 5:22:20 Job converged after 3 iterations.
 T00 ERR ... Reporting job results
 
 T00 ERR ... Requesting next job
@@ -13280,26 +13280,26 @@ <h2>QMMM calculations<a class="headerlink" href="#QMMM-calculations" title="Perm
 T00 ERR ... Id: 0 type: qmregion size: 1 charge[e]= 0
 T00 ERR ... Id: 1 type: polarregion size: 92 charge[e]= -5.093148125e-15
 T00 ERR ... Id: 2 type: staticregion size: 178 charge[e]= -9.867107131e-15
-T00 ERR ... 2023-8-25 5:24:30 Writing jobtopology to QMMM/frame_0/job_1_Methane_0:s1/regions.pdb
-T00 ERR ... 2023-8-25 5:24:30 --Inter Region SCF Iteration 1 of 50
-T00 ERR ... 2023-8-25 5:24:30 Evaluating qmregion 0
-T00 ERR ... 2023-8-25 5:24:30 Evaluating interaction between qmregion 0 and polarregion 1
-T00 ERR ... 2023-8-25 5:24:30 Evaluating interaction between qmregion 0 and staticregion 2
+T00 ERR ... 2023-9-1 5:22:20 Writing jobtopology to QMMM/frame_0/job_1_Methane_0:s1/regions.pdb
+T00 ERR ... 2023-9-1 5:22:20 --Inter Region SCF Iteration 1 of 50
+T00 ERR ... 2023-9-1 5:22:20 Evaluating qmregion 0
+T00 ERR ... 2023-9-1 5:22:20 Evaluating interaction between qmregion 0 and polarregion 1
+T00 ERR ... 2023-9-1 5:22:20 Evaluating interaction between qmregion 0 and staticregion 2
 T00 ERR ... Running DFT calculation
-T00 ERR ... 2023-8-25 5:24:30 Using 2 threads
-T00 ERR ... 2023-8-25 5:24:30 Using native Eigen implementation, no BLAS overload
+T00 ERR ... 2023-9-1 5:22:20 Using 2 threads
+T00 ERR ... 2023-9-1 5:22:20 Using native Eigen implementation, no BLAS overload
 T00 ERR ...  Molecule Coordinates [A]
 T00 ERR ...   C   +30.3000 +1.2704 +5.5205
 T00 ERR ...   H   +31.2392 +1.4802 +6.0301
 T00 ERR ...   H   +30.4910 +0.6554 +4.6433
 T00 ERR ...   H   +29.8500 +2.2100 +5.2100
 T00 ERR ...   H   +29.6200 +0.7500 +6.2000
-T00 ERR ... 2023-8-25 5:24:30 Loaded DFT Basis Set 3-21G with 17 functions
-T00 ERR ... 2023-8-25 5:24:30 Loaded AUX Basis Set aux-def2-svp with 104 functions
-T00 ERR ... 2023-8-25 5:24:30 Total number of electrons: 10
-T00 ERR ... 2023-8-25 5:24:30 Smallest value of AOOverlap matrix is 0.03364074275
-T00 ERR ... 2023-8-25 5:24:30 Removed 0 basisfunction from inverse overlap matrix
-T00 ERR ... 2023-8-25 5:24:30 Convergence Options:
+T00 ERR ... 2023-9-1 5:22:20 Loaded DFT Basis Set 3-21G with 17 functions
+T00 ERR ... 2023-9-1 5:22:20 Loaded AUX Basis Set aux-def2-svp with 104 functions
+T00 ERR ... 2023-9-1 5:22:20 Total number of electrons: 10
+T00 ERR ... 2023-9-1 5:22:20 Smallest value of AOOverlap matrix is 0.03364074275
+T00 ERR ... 2023-9-1 5:22:20 Removed 0 basisfunction from inverse overlap matrix
+T00 ERR ... 2023-9-1 5:22:20 Convergence Options:
 T00 ERR ...              Delta E [Ha]: 1e-07
 T00 ERR ...              DIIS max error: 1e-07
 T00 ERR ...              DIIS histlength: 20
@@ -13309,10 +13309,10 @@ <h2>QMMM calculations<a class="headerlink" href="#QMMM-calculations" title="Perm
 T00 ERR ...              Levelshift[Ha]: 0
 T00 ERR ...              Levelshift end: 0.2
 T00 ERR ...              Mixing Parameter alpha: 0.7
-T00 ERR ... 2023-8-25 5:24:30 Setup invariant parts of Electron Repulsion integrals
-T00 ERR ... 2023-8-25 5:24:30 Constructed independent particle hamiltonian
-T00 ERR ... 2023-8-25 5:24:30 Nuclear Repulsion Energy is 13.4434088
-T00 ERR ... 2023-8-25 5:24:30 1350 External sites
+T00 ERR ... 2023-9-1 5:22:20 Setup invariant parts of Electron Repulsion integrals
+T00 ERR ... 2023-9-1 5:22:20 Constructed independent particle hamiltonian
+T00 ERR ... 2023-9-1 5:22:20 Nuclear Repulsion Energy is 13.4434088
+T00 ERR ... 2023-9-1 5:22:20 1350 External sites
 T00 ERR ...  Name      Coordinates[a0]     charge[e]         dipole[e*a0]
 T00 ERR ...   C   +63.8902 +7.9543 +11.0171   -0.3282   +0.0000 +0.0000 +0.0000
 T00 ERR ...   H   +62.3892 +6.5470 +10.9796   +0.0824   +0.0000 +0.0000 +0.0000
@@ -13366,78 +13366,78 @@ <h2>QMMM calculations<a class="headerlink" href="#QMMM-calculations" title="Perm
 T00 ERR ...   H   +63.3627 +17.1020 +18.3492   +0.0819   +0.0000 +0.0000 +0.0000
 T00 ERR ...               ... (1300 sites not displayed)
 
-T00 ERR ... 2023-8-25 5:24:30 Filled DFT external multipole potential matrix
-T00 ERR ... 2023-8-25 5:24:30 Nuclei-external site interaction energy 0.0204347161
-T00 ERR ... 2023-8-25 5:24:30 Using hybrid functional with alpha=0.25
-T00 ERR ... 2023-8-25 5:24:30 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH
-T00 ERR ... 2023-8-25 5:24:30 Setup Initial Guess using: atom
-T00 ERR ... 2023-8-25 5:24:30 Calculating atom density for Cadding at
+T00 ERR ... 2023-9-1 5:22:20 Filled DFT external multipole potential matrix
+T00 ERR ... 2023-9-1 5:22:20 Nuclei-external site interaction energy 0.0204347161
+T00 ERR ... 2023-9-1 5:22:20 Using hybrid functional with alpha=0.25
+T00 ERR ... 2023-9-1 5:22:20 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH
+T00 ERR ... 2023-9-1 5:22:20 Setup Initial Guess using: atom
+T00 ERR ... 2023-9-1 5:22:20 Calculating atom density for Cadding at
  position
 
-T00 ERR ... 2023-8-25 5:24:31 Calculating atom density for Hadding at
+T00 ERR ... 2023-9-1 5:22:21 Calculating atom density for Hadding at
  position
 
-T00 ERR ... 2023-8-25 5:24:32 STARTING SCF cycle
+T00 ERR ... 2023-9-1 5:22:21 STARTING SCF cycle
 T00 ERR ...  --------------------------------------------------------------------------
 T00 ERR ...
-T00 ERR ... 2023-8-25 5:24:32 Iteration 1 of 100
-T00 ERR ... 2023-8-25 5:24:32 Total Energy -40.1570486273
-T00 ERR ... 2023-8-25 5:24:32 DIIs error 0.219689889334
-T00 ERR ... 2023-8-25 5:24:32 Delta Etot 0
-T00 ERR ...
-T00 ERR ... 2023-8-25 5:24:32 Iteration 2 of 100
-T00 ERR ... 2023-8-25 5:24:32 Total Energy -40.1929958671
-T00 ERR ... 2023-8-25 5:24:32 DIIs error 0.128777833988
-T00 ERR ... 2023-8-25 5:24:32 Delta Etot -0.0359472398464
-T00 ERR ...
-T00 ERR ... 2023-8-25 5:24:32 Iteration 3 of 100
-T00 ERR ... 2023-8-25 5:24:32 Total Energy -40.209483865
-T00 ERR ... 2023-8-25 5:24:32 DIIs error 0.0793411431108
-T00 ERR ... 2023-8-25 5:24:32 Delta Etot -0.016487997892
-T00 ERR ...
-T00 ERR ... 2023-8-25 5:24:32 Iteration 4 of 100
-T00 ERR ... 2023-8-25 5:24:32 Total Energy -40.2401676261
-T00 ERR ... 2023-8-25 5:24:32 DIIs error 0.0296047735871
-T00 ERR ... 2023-8-25 5:24:32 Delta Etot -0.0306837610599
-T00 ERR ...
-T00 ERR ... 2023-8-25 5:24:32 Iteration 5 of 100
-T00 ERR ... 2023-8-25 5:24:32 Total Energy -40.24006075
-T00 ERR ... 2023-8-25 5:24:32 DIIs error 0.0311802824608
-T00 ERR ... 2023-8-25 5:24:32 Delta Etot 0.00010687603767
-T00 ERR ...
-T00 ERR ... 2023-8-25 5:24:32 Iteration 6 of 100
-T00 ERR ... 2023-8-25 5:24:32 Total Energy -40.2424135955
-T00 ERR ... 2023-8-25 5:24:32 DIIs error 0.000315586011646
-T00 ERR ... 2023-8-25 5:24:32 Delta Etot -0.0023528454587
-T00 ERR ...
-T00 ERR ... 2023-8-25 5:24:32 Iteration 7 of 100
-T00 ERR ... 2023-8-25 5:24:32 Total Energy -40.2424138448
-T00 ERR ... 2023-8-25 5:24:32 DIIs error 2.0870028727e-05
-T00 ERR ... 2023-8-25 5:24:32 Delta Etot -2.49285413645e-07
-T00 ERR ...
-T00 ERR ... 2023-8-25 5:24:32 Iteration 8 of 100
-T00 ERR ... 2023-8-25 5:24:33 Total Energy -40.242413845
-T00 ERR ... 2023-8-25 5:24:33 DIIs error 1.08550543416e-05
-T00 ERR ... 2023-8-25 5:24:33 Delta Etot -2.62275534624e-10
-T00 ERR ...
-T00 ERR ... 2023-8-25 5:24:33 Iteration 9 of 100
-T00 ERR ... 2023-8-25 5:24:33 Total Energy -40.2424138454
-T00 ERR ... 2023-8-25 5:24:33 DIIs error 3.00317797273e-06
-T00 ERR ... 2023-8-25 5:24:33 Delta Etot -4.09755784858e-10
-T00 ERR ...
-T00 ERR ... 2023-8-25 5:24:33 Iteration 10 of 100
-T00 ERR ... 2023-8-25 5:24:33 Total Energy -40.2424138455
-T00 ERR ... 2023-8-25 5:24:33 DIIs error 8.25971381844e-07
-T00 ERR ... 2023-8-25 5:24:33 Delta Etot -3.22231130667e-11
-T00 ERR ...
-T00 ERR ... 2023-8-25 5:24:33 Iteration 11 of 100
-T00 ERR ... 2023-8-25 5:24:33 Total Energy -40.2424138455
-T00 ERR ... 2023-8-25 5:24:33 DIIs error 1.31690802602e-09
-T00 ERR ... 2023-8-25 5:24:33 Delta Etot -2.60058641288e-12
-T00 ERR ... 2023-8-25 5:24:33 Total Energy has converged to -2.60058641e-12[Ha] after 11 iterations. DIIS error is converged up to 1.31690803e-09
-T00 ERR ... 2023-8-25 5:24:33 Final Single Point Energy -40.2424138455 Ha
-T00 ERR ... 2023-8-25 5:24:33 Final Local Exc contribution -5.18435611699 Ha
-T00 ERR ... 2023-8-25 5:24:33 Final Non Local Ex contribution -1.63928269767 Ha
+T00 ERR ... 2023-9-1 5:22:21 Iteration 1 of 100
+T00 ERR ... 2023-9-1 5:22:21 Total Energy -40.1570486273
+T00 ERR ... 2023-9-1 5:22:21 DIIs error 0.219689889334
+T00 ERR ... 2023-9-1 5:22:21 Delta Etot 0
+T00 ERR ...
+T00 ERR ... 2023-9-1 5:22:21 Iteration 2 of 100
+T00 ERR ... 2023-9-1 5:22:21 Total Energy -40.1929958671
+T00 ERR ... 2023-9-1 5:22:21 DIIs error 0.128777833988
+T00 ERR ... 2023-9-1 5:22:21 Delta Etot -0.0359472398464
+T00 ERR ...
+T00 ERR ... 2023-9-1 5:22:21 Iteration 3 of 100
+T00 ERR ... 2023-9-1 5:22:22 Total Energy -40.209483865
+T00 ERR ... 2023-9-1 5:22:22 DIIs error 0.0793411431108
+T00 ERR ... 2023-9-1 5:22:22 Delta Etot -0.016487997892
+T00 ERR ...
+T00 ERR ... 2023-9-1 5:22:22 Iteration 4 of 100
+T00 ERR ... 2023-9-1 5:22:22 Total Energy -40.2401676261
+T00 ERR ... 2023-9-1 5:22:22 DIIs error 0.0296047735871
+T00 ERR ... 2023-9-1 5:22:22 Delta Etot -0.0306837610599
+T00 ERR ...
+T00 ERR ... 2023-9-1 5:22:22 Iteration 5 of 100
+T00 ERR ... 2023-9-1 5:22:22 Total Energy -40.24006075
+T00 ERR ... 2023-9-1 5:22:22 DIIs error 0.0311802824608
+T00 ERR ... 2023-9-1 5:22:22 Delta Etot 0.000106876037691
+T00 ERR ...
+T00 ERR ... 2023-9-1 5:22:22 Iteration 6 of 100
+T00 ERR ... 2023-9-1 5:22:22 Total Energy -40.2424135955
+T00 ERR ... 2023-9-1 5:22:22 DIIs error 0.000315586011693
+T00 ERR ... 2023-9-1 5:22:22 Delta Etot -0.0023528454587
+T00 ERR ...
+T00 ERR ... 2023-9-1 5:22:22 Iteration 7 of 100
+T00 ERR ... 2023-9-1 5:22:22 Total Energy -40.2424138448
+T00 ERR ... 2023-9-1 5:22:22 DIIs error 2.08700287253e-05
+T00 ERR ... 2023-9-1 5:22:22 Delta Etot -2.49285456277e-07
+T00 ERR ...
+T00 ERR ... 2023-9-1 5:22:22 Iteration 8 of 100
+T00 ERR ... 2023-9-1 5:22:22 Total Energy -40.242413845
+T00 ERR ... 2023-9-1 5:22:22 DIIs error 1.08550543308e-05
+T00 ERR ... 2023-9-1 5:22:22 Delta Etot -2.62197374923e-10
+T00 ERR ...
+T00 ERR ... 2023-9-1 5:22:22 Iteration 9 of 100
+T00 ERR ... 2023-9-1 5:22:22 Total Energy -40.2424138454
+T00 ERR ... 2023-9-1 5:22:22 DIIs error 3.00317797179e-06
+T00 ERR ... 2023-9-1 5:22:22 Delta Etot -4.09791311995e-10
+T00 ERR ...
+T00 ERR ... 2023-9-1 5:22:22 Iteration 10 of 100
+T00 ERR ... 2023-9-1 5:22:22 Total Energy -40.2424138455
+T00 ERR ... 2023-9-1 5:22:22 DIIs error 8.25971377219e-07
+T00 ERR ... 2023-9-1 5:22:22 Delta Etot -3.22586402035e-11
+T00 ERR ...
+T00 ERR ... 2023-9-1 5:22:22 Iteration 11 of 100
+T00 ERR ... 2023-9-1 5:22:23 Total Energy -40.2424138455
+T00 ERR ... 2023-9-1 5:22:23 DIIs error 1.31692199662e-09
+T00 ERR ... 2023-9-1 5:22:23 Delta Etot -2.52953213931e-12
+T00 ERR ... 2023-9-1 5:22:23 Total Energy has converged to -2.52953214e-12[Ha] after 11 iterations. DIIS error is converged up to 1.316922e-09
+T00 ERR ... 2023-9-1 5:22:23 Final Single Point Energy -40.2424138455 Ha
+T00 ERR ... 2023-9-1 5:22:23 Final Local Exc contribution -5.18435611699 Ha
+T00 ERR ... 2023-9-1 5:22:23 Final Non Local Ex contribution -1.63928269767 Ha
 T00 ERR ...   Orbital energies:
 T00 ERR ...   index occupation energy(Hartree)
 T00 ERR ...      0      2   -10.1489317519
@@ -13457,17 +13457,17 @@ <h2>QMMM calculations<a class="headerlink" href="#QMMM-calculations" title="Perm
 T00 ERR ...     14      0   +1.0887857975
 T00 ERR ...     15      0   +1.0898327458
 T00 ERR ...     16      0   +1.7110608067
-T00 ERR ... 2023-8-25 5:24:33 Electric Dipole is[e*bohr]:
-                 dx=0.00699744426794
+T00 ERR ... 2023-9-1 5:22:23 Electric Dipole is[e*bohr]:
+                 dx=0.00699744426793
                  dy=0.00987002179615
                  dz=-0.00920995433495
 T00 ERR ... Writing result to temp.orb
-T00 ERR ... 2023-8-25 5:24:33 DFT calculation took 2.784458347 seconds.
-T00 ERR ... 2023-8-25 5:24:33 RPA level range [0:16]
-T00 ERR ... 2023-8-25 5:24:33 GW  level range [0:16]
-T00 ERR ... 2023-8-25 5:24:33 BSE level range occ[0:4]  virt[5:16]
+T00 ERR ... 2023-9-1 5:22:23 DFT calculation took 2.673153936 seconds.
+T00 ERR ... 2023-9-1 5:22:23 RPA level range [0:16]
+T00 ERR ... 2023-9-1 5:22:23 GW  level range [0:16]
+T00 ERR ... 2023-9-1 5:22:23 BSE level range occ[0:4]  virt[5:16]
 T00 ERR ...  BSE type: full
-T00 ERR ... 2023-8-25 5:24:33 BSE Hamiltonian has size 120x120
+T00 ERR ... 2023-9-1 5:22:23 BSE Hamiltonian has size 120x120
 T00 ERR ...  BSE without Hqp offdiagonal elements
 T00 ERR ...  Running GW as: G0W0
 T00 ERR ...  qp_sc_limit [Hartree]: 1e-05
@@ -13482,26 +13482,26 @@ <h2>QMMM calculations<a class="headerlink" href="#QMMM-calculations" title="Perm
 T00 ERR ...  QP solver: grid
 T00 ERR ...  QP grid steps: 1001
 T00 ERR ...  QP grid spacing: 0.001
-T00 ERR ... 2023-8-25 5:24:33 Using 2 threads
-T00 ERR ... 2023-8-25 5:24:33 Using native Eigen implementation, no BLAS overload
-T00 ERR ... 2023-8-25 5:24:33 Molecule Coordinates [A]
+T00 ERR ... 2023-9-1 5:22:23 Using 2 threads
+T00 ERR ... 2023-9-1 5:22:23 Using native Eigen implementation, no BLAS overload
+T00 ERR ... 2023-9-1 5:22:23 Molecule Coordinates [A]
 T00 ERR ...     0    C   30.3000 1.2704 5.5205
 T00 ERR ...     1    H   31.2392 1.4802 6.0301
 T00 ERR ...     2    H   30.4910 0.6554 4.6433
 T00 ERR ...     3    H   29.8500 2.2100 5.2100
 T00 ERR ...     4    H   29.6200 0.7500 6.2000
-T00 ERR ... 2023-8-25 5:24:33 DFT data was created by xtp
-T00 ERR ... 2023-8-25 5:24:33 Loaded DFT Basis Set 3-21G
-T00 ERR ... 2023-8-25 5:24:33 Filled DFT Basis of size 17
-T00 ERR ... 2023-8-25 5:24:33 Loaded Auxbasis Set aux-def2-svp
-T00 ERR ... 2023-8-25 5:24:33 Filled Auxbasis of size 104
-T00 ERR ... 2023-8-25 5:24:33 Calculating Mmn_beta (3-center-repulsion x orbitals)
-T00 ERR ... 2023-8-25 5:24:33 Calculated Mmn_beta (3-center-repulsion x orbitals)
-T00 ERR ... 2023-8-25 5:24:33 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH
-T00 ERR ... 2023-8-25 5:24:33 Set hybrid exchange factor: 0.25
-T00 ERR ... 2023-8-25 5:24:33 Calculated exchange-correlation expectation values
-T00 ERR ... 2023-8-25 5:24:33 Calculated Hartree exchange contribution
-T00 ERR ... 2023-8-25 5:24:33 Scissor shifting DFT energies by: 0 Hrt
+T00 ERR ... 2023-9-1 5:22:23 DFT data was created by xtp
+T00 ERR ... 2023-9-1 5:22:23 Loaded DFT Basis Set 3-21G
+T00 ERR ... 2023-9-1 5:22:23 Filled DFT Basis of size 17
+T00 ERR ... 2023-9-1 5:22:23 Loaded Auxbasis Set aux-def2-svp
+T00 ERR ... 2023-9-1 5:22:23 Filled Auxbasis of size 104
+T00 ERR ... 2023-9-1 5:22:23 Calculating Mmn_beta (3-center-repulsion x orbitals)
+T00 ERR ... 2023-9-1 5:22:23 Calculated Mmn_beta (3-center-repulsion x orbitals)
+T00 ERR ... 2023-9-1 5:22:23 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH
+T00 ERR ... 2023-9-1 5:22:23 Set hybrid exchange factor: 0.25
+T00 ERR ... 2023-9-1 5:22:23 Calculated exchange-correlation expectation values
+T00 ERR ... 2023-9-1 5:22:23 Calculated Hartree exchange contribution
+T00 ERR ... 2023-9-1 5:22:23 Scissor shifting DFT energies by: 0 Hrt
 T00 ERR ...   ====== Perturbative quasiparticle energies (Hartree) ======
 T00 ERR ...    DeltaHLGap = +0.215366 Hartree
 T00 ERR ...   Level =    0 DFT = -10.1489 VXC = -1.7031 S-X = -2.6689 S-C = +0.5631 GWA = -10.5516
@@ -13521,8 +13521,8 @@ <h2>QMMM calculations<a class="headerlink" href="#QMMM-calculations" title="Perm
 T00 ERR ...   Level =   14 DFT = +1.0888 VXC = -0.3952 S-X = -0.1270 S-C = -0.1725 GWA = +1.1844
 T00 ERR ...   Level =   15 DFT = +1.0898 VXC = -0.3955 S-X = -0.1272 S-C = -0.1729 GWA = +1.1853
 T00 ERR ...   Level =   16 DFT = +1.7111 VXC = -0.3559 S-X = -0.1045 S-C = -0.0295 GWA = +1.9329
-T00 ERR ... 2023-8-25 5:24:33 Calculated offdiagonal part of Sigma
-T00 ERR ... 2023-8-25 5:24:33 Full quasiparticle Hamiltonian
+T00 ERR ... 2023-9-1 5:22:23 Calculated offdiagonal part of Sigma
+T00 ERR ... 2023-9-1 5:22:23 Full quasiparticle Hamiltonian
 T00 ERR ...   ====== Diagonalized quasiparticle energies (Hartree) ======
 T00 ERR ...   Level =    0 PQP = -10.551641 DQP = -10.551825
 T00 ERR ...   Level =    1 PQP = -0.825202 DQP = -0.825580
@@ -13541,133 +13541,133 @@ <h2>QMMM calculations<a class="headerlink" href="#QMMM-calculations" title="Perm
 T00 ERR ...   Level =   14 PQP = +1.184423 DQP = +1.189876
 T00 ERR ...   Level =   15 PQP = +1.185290 DQP = +1.289399
 T00 ERR ...   Level =   16 PQP = +1.932946 DQP = +1.946737
-T00 ERR ... 2023-8-25 5:24:33 Diagonalized QP Hamiltonian
-T00 ERR ... 2023-8-25 5:24:33 GW calculation took 0.198349488 seconds.
-T00 ERR ... 2023-8-25 5:24:33 Setup Full triplet hamiltonian
-T00 ERR ... 2023-8-25 5:24:33 Davidson Solver using 2 threads.
-T00 ERR ... 2023-8-25 5:24:33 Tolerance : 0.0001
-T00 ERR ... 2023-8-25 5:24:33 DPR Correction
-T00 ERR ... 2023-8-25 5:24:33 Matrix size : 120x120
-T00 ERR ... 2023-8-25 5:24:33 iter      Search Space    Norm
-T00 ERR ... 2023-8-25 5:24:33    0           20          1.31e-01         0.00% converged
-T00 ERR ... 2023-8-25 5:24:33    1           35          1.50e-02         0.00% converged
-T00 ERR ... 2023-8-25 5:24:33    2           50          8.18e-04        20.00% converged
-T00 ERR ... 2023-8-25 5:24:33    3           61          7.36e-05        100.00% converged
-T00 ERR ... 2023-8-25 5:24:33 Davidson converged after 3 iterations.
-T00 ERR ... 2023-8-25 5:24:33-----------------------------------
-T00 ERR ... 2023-8-25 5:24:33- Davidson ran for 0.012121207secs.
-T00 ERR ... 2023-8-25 5:24:33-----------------------------------
-T00 ERR ... 2023-8-25 5:24:33 Solved BSE for triplets
+T00 ERR ... 2023-9-1 5:22:23 Diagonalized QP Hamiltonian
+T00 ERR ... 2023-9-1 5:22:23 GW calculation took 0.19061042 seconds.
+T00 ERR ... 2023-9-1 5:22:23 Setup Full triplet hamiltonian
+T00 ERR ... 2023-9-1 5:22:23 Davidson Solver using 2 threads.
+T00 ERR ... 2023-9-1 5:22:23 Tolerance : 0.0001
+T00 ERR ... 2023-9-1 5:22:23 DPR Correction
+T00 ERR ... 2023-9-1 5:22:23 Matrix size : 120x120
+T00 ERR ... 2023-9-1 5:22:23 iter       Search Space    Norm
+T00 ERR ... 2023-9-1 5:22:23    0           20   1.31e-01         0.00% converged
+T00 ERR ... 2023-9-1 5:22:23    1           35   1.50e-02         0.00% converged
+T00 ERR ... 2023-9-1 5:22:23    2           50   8.18e-04        20.00% converged
+T00 ERR ... 2023-9-1 5:22:23    3           61   7.36e-05        100.00% converged
+T00 ERR ... 2023-9-1 5:22:23 Davidson converged after 3 iterations.
+T00 ERR ... 2023-9-1 5:22:23-----------------------------------
+T00 ERR ... 2023-9-1 5:22:23- Davidson ran for 0.011868513secs.
+T00 ERR ... 2023-9-1 5:22:23-----------------------------------
+T00 ERR ... 2023-9-1 5:22:23 Solved BSE for triplets
 T00 ERR ...   ====== triplet energies (eV) ======
-T00 ERR ...   T =    1 Omega = +11.665683099747 eV  lamdba = +106.29 nm &lt;FT&gt; = +23.0868 &lt;K_d&gt; = -11.4212
+T00 ERR ...   T =    1 Omega = +11.665683099748 eV  lamdba = +106.29 nm &lt;FT&gt; = +23.0868 &lt;K_d&gt; = -11.4212
 T00 ERR ...
 T00 ERR ...   T =    2 Omega = +11.774993919837 eV  lamdba = +105.31 nm &lt;FT&gt; = +23.0191 &lt;K_d&gt; = -11.2441
 T00 ERR ...
-T00 ERR ...   T =    3 Omega = +11.809072655179 eV  lamdba = +105.00 nm &lt;FT&gt; = +22.3312 &lt;K_d&gt; = -10.5221
+T00 ERR ...   T =    3 Omega = +11.809072655180 eV  lamdba = +105.00 nm &lt;FT&gt; = +22.3312 &lt;K_d&gt; = -10.5221
 T00 ERR ...
 T00 ERR ...   T =    4 Omega = +11.826313083826 eV  lamdba = +104.85 nm &lt;FT&gt; = +22.2631 &lt;K_d&gt; = -10.4368
 T00 ERR ...
-T00 ERR ...   T =    5 Omega = +13.748833475294 eV  lamdba = +90.19 nm &lt;FT&gt; = +22.2967 &lt;K_d&gt; = -8.5479
+T00 ERR ...   T =    5 Omega = +13.748833475295 eV  lamdba = +90.19 nm &lt;FT&gt; = +22.2967 &lt;K_d&gt; = -8.5479
 T00 ERR ...
-T00 ERR ...   T =    6 Omega = +13.797778403064 eV  lamdba = +89.87 nm &lt;FT&gt; = +22.3234 &lt;K_d&gt; = -8.5257
+T00 ERR ...   T =    6 Omega = +13.797778403065 eV  lamdba = +89.87 nm &lt;FT&gt; = +22.3234 &lt;K_d&gt; = -8.5257
 T00 ERR ...
-T00 ERR ...   T =    7 Omega = +13.888802782729 eV  lamdba = +89.28 nm &lt;FT&gt; = +22.3631 &lt;K_d&gt; = -8.4743
+T00 ERR ...   T =    7 Omega = +13.888802782730 eV  lamdba = +89.28 nm &lt;FT&gt; = +22.3631 &lt;K_d&gt; = -8.4743
 T00 ERR ...
-T00 ERR ...   T =    8 Omega = +14.201880421707 eV  lamdba = +87.31 nm &lt;FT&gt; = +22.8286 &lt;K_d&gt; = -8.6267
+T00 ERR ...   T =    8 Omega = +14.201880421708 eV  lamdba = +87.31 nm &lt;FT&gt; = +22.8286 &lt;K_d&gt; = -8.6267
 T00 ERR ...            HOMO-0   -&gt; LUMO+1    : 53.2%
 T00 ERR ...
-T00 ERR ...   T =    9 Omega = +14.219654864024 eV  lamdba = +87.20 nm &lt;FT&gt; = +22.8548 &lt;K_d&gt; = -8.6351
-T00 ERR ...
-T00 ERR ...   T =   10 Omega = +14.350510850863 eV  lamdba = +86.41 nm &lt;FT&gt; = +22.8512 &lt;K_d&gt; = -8.5007
-T00 ERR ...
-T00 ERR ... 2023-8-25 5:24:33 Setup Full singlet hamiltonian
-T00 ERR ... 2023-8-25 5:24:33 Davidson Solver using 2 threads.
-T00 ERR ... 2023-8-25 5:24:33 Tolerance : 0.0001
-T00 ERR ... 2023-8-25 5:24:33 DPR Correction
-T00 ERR ... 2023-8-25 5:24:33 Matrix size : 120x120
-T00 ERR ... 2023-8-25 5:24:33 iter      Search Space    Norm
-T00 ERR ... 2023-8-25 5:24:33    0           20          1.27e-01         0.00% converged
-T00 ERR ... 2023-8-25 5:24:33    1           35          1.28e-02         0.00% converged
-T00 ERR ... 2023-8-25 5:24:33    2           50          9.49e-04        50.00% converged
-T00 ERR ... 2023-8-25 5:24:33    3           60          3.43e-05        100.00% converged
-T00 ERR ... 2023-8-25 5:24:33 Davidson converged after 3 iterations.
-T00 ERR ... 2023-8-25 5:24:33-----------------------------------
-T00 ERR ... 2023-8-25 5:24:33- Davidson ran for 0.012371212secs.
-T00 ERR ... 2023-8-25 5:24:33-----------------------------------
-T00 ERR ... 2023-8-25 5:24:33 Solved BSE for singlets
+T00 ERR ...   T =    9 Omega = +14.219654864025 eV  lamdba = +87.20 nm &lt;FT&gt; = +22.8548 &lt;K_d&gt; = -8.6351
+T00 ERR ...
+T00 ERR ...   T =   10 Omega = +14.350510850864 eV  lamdba = +86.41 nm &lt;FT&gt; = +22.8512 &lt;K_d&gt; = -8.5007
+T00 ERR ...
+T00 ERR ... 2023-9-1 5:22:23 Setup Full singlet hamiltonian
+T00 ERR ... 2023-9-1 5:22:23 Davidson Solver using 2 threads.
+T00 ERR ... 2023-9-1 5:22:23 Tolerance : 0.0001
+T00 ERR ... 2023-9-1 5:22:23 DPR Correction
+T00 ERR ... 2023-9-1 5:22:23 Matrix size : 120x120
+T00 ERR ... 2023-9-1 5:22:23 iter       Search Space    Norm
+T00 ERR ... 2023-9-1 5:22:23    0           20   1.27e-01         0.00% converged
+T00 ERR ... 2023-9-1 5:22:23    1           35   1.28e-02         0.00% converged
+T00 ERR ... 2023-9-1 5:22:23    2           50   9.49e-04        50.00% converged
+T00 ERR ... 2023-9-1 5:22:23    3           60   3.43e-05        100.00% converged
+T00 ERR ... 2023-9-1 5:22:23 Davidson converged after 3 iterations.
+T00 ERR ... 2023-9-1 5:22:23-----------------------------------
+T00 ERR ... 2023-9-1 5:22:23- Davidson ran for 0.012301414secs.
+T00 ERR ... 2023-9-1 5:22:23-----------------------------------
+T00 ERR ... 2023-9-1 5:22:23 Solved BSE for singlets
 T00 ERR ...   ====== singlet energies (eV) ======
 T00 ERR ...   S =    1 Omega = +13.885549497860 eV  lamdba = +89.30 nm &lt;FT&gt; = +21.2565 &lt;K_x&gt; = +1.0501 &lt;K_d&gt; = -8.4211
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.5170 dy = +0.4953 dz = -0.3960 |d|^2 = +0.6694 f = +0.2277
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.5170 dy = -0.4953 dz = +0.3960 |d|^2 = +0.6694 f = +0.2277
 T00 ERR ...            HOMO-0   -&gt; LUMO+0    : 99.6%
 T00 ERR ...
 T00 ERR ...   S =    2 Omega = +13.922940673030 eV  lamdba = +89.06 nm &lt;FT&gt; = +21.2950 &lt;K_x&gt; = +1.0609 &lt;K_d&gt; = -8.4329
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.2393 dy = +0.6283 dz = +0.4921 |d|^2 = +0.6942 f = +0.2368
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.2393 dy = -0.6283 dz = -0.4921 |d|^2 = +0.6942 f = +0.2368
 T00 ERR ...            HOMO-1   -&gt; LUMO+0    : 99.4%
 T00 ERR ...
 T00 ERR ...   S =    3 Omega = +13.951056700174 eV  lamdba = +88.88 nm &lt;FT&gt; = +21.3243 &lt;K_x&gt; = +1.1321 &lt;K_d&gt; = -8.5054
 T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.6421 dy = +0.2429 dz = -0.5842 |d|^2 = +0.8127 f = +0.2778
 T00 ERR ...            HOMO-2   -&gt; LUMO+0    : 99.5%
 T00 ERR ...
-T00 ERR ...   S =    4 Omega = +14.588375602345 eV  lamdba = +85.00 nm &lt;FT&gt; = +22.7977 &lt;K_x&gt; = +0.2774 &lt;K_d&gt; = -8.4867
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1094 dy = +0.0315 dz = -0.0353 |d|^2 = +0.0142 f = +0.0051
+T00 ERR ...   S =    4 Omega = +14.588375602346 eV  lamdba = +85.00 nm &lt;FT&gt; = +22.7977 &lt;K_x&gt; = +0.2774 &lt;K_d&gt; = -8.4867
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1094 dy = -0.0315 dz = +0.0353 |d|^2 = +0.0142 f = +0.0051
 T00 ERR ...            HOMO-0   -&gt; LUMO+1    : 58.7%
 T00 ERR ...
-T00 ERR ...   S =    5 Omega = +14.611884246653 eV  lamdba = +84.86 nm &lt;FT&gt; = +22.8232 &lt;K_x&gt; = +0.2741 &lt;K_d&gt; = -8.4854
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0014 dy = -0.0784 dz = -0.0871 |d|^2 = +0.0137 f = +0.0049
+T00 ERR ...   S =    5 Omega = +14.611884246654 eV  lamdba = +84.86 nm &lt;FT&gt; = +22.8232 &lt;K_x&gt; = +0.2741 &lt;K_d&gt; = -8.4854
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0014 dy = +0.0784 dz = +0.0871 |d|^2 = +0.0137 f = +0.0049
 T00 ERR ...
 T00 ERR ...   S =    6 Omega = +14.625393269080 eV  lamdba = +84.78 nm &lt;FT&gt; = +22.8467 &lt;K_x&gt; = +0.2585 &lt;K_d&gt; = -8.4797
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0126 dy = -0.0115 dz = -0.0046 |d|^2 = +0.0003 f = +0.0001
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0126 dy = +0.0115 dz = +0.0046 |d|^2 = +0.0003 f = +0.0001
 T00 ERR ...
 T00 ERR ...   S =    7 Omega = +14.968897773932 eV  lamdba = +82.84 nm &lt;FT&gt; = +22.8328 &lt;K_x&gt; = +0.7085 &lt;K_d&gt; = -8.5725
 T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0255 dy = -0.0025 dz = +0.0434 |d|^2 = +0.0025 f = +0.0009
 T00 ERR ...
-T00 ERR ...   S =    8 Omega = +14.985587006340 eV  lamdba = +82.75 nm &lt;FT&gt; = +22.8504 &lt;K_x&gt; = +0.7057 &lt;K_d&gt; = -8.5705
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0094 dy = +0.0298 dz = +0.0090 |d|^2 = +0.0011 f = +0.0004
+T00 ERR ...   S =    8 Omega = +14.985587006341 eV  lamdba = +82.75 nm &lt;FT&gt; = +22.8504 &lt;K_x&gt; = +0.7057 &lt;K_d&gt; = -8.5705
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0094 dy = -0.0298 dz = -0.0090 |d|^2 = +0.0011 f = +0.0004
 T00 ERR ...
-T00 ERR ...   S =    9 Omega = +16.009228355992 eV  lamdba = +77.46 nm &lt;FT&gt; = +23.1898 &lt;K_x&gt; = +2.2410 &lt;K_d&gt; = -9.4215
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.9436 dy = -0.9034 dz = +0.5293 |d|^2 = +1.9867 f = +0.7792
+T00 ERR ...   S =    9 Omega = +16.009228355993 eV  lamdba = +77.46 nm &lt;FT&gt; = +23.1898 &lt;K_x&gt; = +2.2410 &lt;K_d&gt; = -9.4215
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.9436 dy = +0.9034 dz = -0.5293 |d|^2 = +1.9867 f = +0.7792
 T00 ERR ...            HOMO-2   -&gt; LUMO+1    : 60.0%
 T00 ERR ...
-T00 ERR ...   S =   10 Omega = +16.024580356910 eV  lamdba = +77.38 nm &lt;FT&gt; = +23.2167 &lt;K_x&gt; = +2.3086 &lt;K_d&gt; = -9.5007
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -1.0479 dy = +0.9550 dz = -0.2603 |d|^2 = +2.0780 f = +0.8158
+T00 ERR ...   S =   10 Omega = +16.024580356911 eV  lamdba = +77.38 nm &lt;FT&gt; = +23.2167 &lt;K_x&gt; = +2.3086 &lt;K_d&gt; = -9.5007
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +1.0479 dy = -0.9550 dz = +0.2603 |d|^2 = +2.0780 f = +0.8158
 T00 ERR ...
-T00 ERR ... 2023-8-25 5:24:33 BSE calculation took 0.02811038 seconds.
-T00 ERR ... 2023-8-25 5:24:33 GWBSE calculation finished
+T00 ERR ... 2023-9-1 5:22:23 BSE calculation took 0.027986632 seconds.
+T00 ERR ... 2023-9-1 5:22:23 GWBSE calculation finished
 T00 ERR ... Filter overlap not used in first iteration as it needs a reference state
 T00 ERR ... No State found by tracker using last state: s1
-T00 ERR ... 2023-8-25 5:24:33 Evaluating polarregion 1
-T00 ERR ... 2023-8-25 5:24:33 Evaluating interaction between polarregion 1 and qmregion 0
+T00 ERR ... 2023-9-1 5:22:23 Evaluating polarregion 1
+T00 ERR ... 2023-9-1 5:22:23 Evaluating interaction between polarregion 1 and qmregion 0
 T00 ERR ... Next State is: s1
-T00 ERR ... 2023-8-25 5:24:34 Evaluating interaction between polarregion 1 and staticregion 2
-T00 ERR ... 2023-8-25 5:24:34 Starting Solving for classical polarization with 1380 degrees of freedom.
-T00 ERR ... 2023-8-25 5:24:34 CG: #iterations: 6, estimated error: 2.1616342707e-05
+T00 ERR ... 2023-9-1 5:22:23 Evaluating interaction between polarregion 1 and staticregion 2
+T00 ERR ... 2023-9-1 5:22:23 Starting Solving for classical polarization with 1380 degrees of freedom.
+T00 ERR ... 2023-9-1 5:22:23 CG: #iterations: 6, estimated error: 2.1616342707e-05
 T00 ERR ...   Total static energy [hrt]= 0.0009102654542
 T00 ERR ...   Total polar energy [hrt]= 0.0001193903899
 T00 ERR ...  Total energy [hrt]= 0.001029655844
-T00 ERR ... 2023-8-25 5:24:34 Evaluating staticregion 2
-T00 ERR ... 2023-8-25 5:24:34 Writing checkpoint to checkpoint_iter_1.hdf5
+T00 ERR ... 2023-9-1 5:22:23 Evaluating staticregion 2
+T00 ERR ... 2023-9-1 5:22:23 Writing checkpoint to checkpoint_iter_1.hdf5
 T00 ERR ...  Region:qmregion 0 is not converged deltaE=-39.73212931 RMS Dmat=0.5787798587 MaxDmat=6.406590116
-T00 ERR ... 2023-8-25 5:24:34 Region:polarregion 1 is not converged deltaE=0.001029655844
-T00 ERR ... 2023-8-25 5:24:34 --Total Energy all regions -39.73109965
-T00 ERR ... 2023-8-25 5:24:34 --Inter Region SCF Iteration 2 of 50
-T00 ERR ... 2023-8-25 5:24:34 Evaluating qmregion 0
-T00 ERR ... 2023-8-25 5:24:34 Evaluating interaction between qmregion 0 and polarregion 1
-T00 ERR ... 2023-8-25 5:24:34 Evaluating interaction between qmregion 0 and staticregion 2
+T00 ERR ... 2023-9-1 5:22:23 Region:polarregion 1 is not converged deltaE=0.001029655844
+T00 ERR ... 2023-9-1 5:22:23 --Total Energy all regions -39.73109965
+T00 ERR ... 2023-9-1 5:22:23 --Inter Region SCF Iteration 2 of 50
+T00 ERR ... 2023-9-1 5:22:23 Evaluating qmregion 0
+T00 ERR ... 2023-9-1 5:22:23 Evaluating interaction between qmregion 0 and polarregion 1
+T00 ERR ... 2023-9-1 5:22:23 Evaluating interaction between qmregion 0 and staticregion 2
 T00 ERR ... Running DFT calculation
-T00 ERR ... 2023-8-25 5:24:34 Using 2 threads
-T00 ERR ... 2023-8-25 5:24:34 Using native Eigen implementation, no BLAS overload
+T00 ERR ... 2023-9-1 5:22:23 Using 2 threads
+T00 ERR ... 2023-9-1 5:22:23 Using native Eigen implementation, no BLAS overload
 T00 ERR ...  Molecule Coordinates [A]
 T00 ERR ...   C   +30.3000 +1.2704 +5.5205
 T00 ERR ...   H   +31.2392 +1.4802 +6.0301
 T00 ERR ...   H   +30.4910 +0.6554 +4.6433
 T00 ERR ...   H   +29.8500 +2.2100 +5.2100
 T00 ERR ...   H   +29.6200 +0.7500 +6.2000
-T00 ERR ... 2023-8-25 5:24:34 Loaded DFT Basis Set 3-21G with 17 functions
-T00 ERR ... 2023-8-25 5:24:34 Loaded AUX Basis Set aux-def2-svp with 104 functions
-T00 ERR ... 2023-8-25 5:24:34 Total number of electrons: 10
-T00 ERR ... 2023-8-25 5:24:34 Smallest value of AOOverlap matrix is 0.03364074275
-T00 ERR ... 2023-8-25 5:24:34 Removed 0 basisfunction from inverse overlap matrix
-T00 ERR ... 2023-8-25 5:24:34 Convergence Options:
+T00 ERR ... 2023-9-1 5:22:23 Loaded DFT Basis Set 3-21G with 17 functions
+T00 ERR ... 2023-9-1 5:22:23 Loaded AUX Basis Set aux-def2-svp with 104 functions
+T00 ERR ... 2023-9-1 5:22:23 Total number of electrons: 10
+T00 ERR ... 2023-9-1 5:22:23 Smallest value of AOOverlap matrix is 0.03364074275
+T00 ERR ... 2023-9-1 5:22:23 Removed 0 basisfunction from inverse overlap matrix
+T00 ERR ... 2023-9-1 5:22:23 Convergence Options:
 T00 ERR ...              Delta E [Ha]: 1e-07
 T00 ERR ...              DIIS max error: 1e-07
 T00 ERR ...              DIIS histlength: 20
@@ -13677,10 +13677,10 @@ <h2>QMMM calculations<a class="headerlink" href="#QMMM-calculations" title="Perm
 T00 ERR ...              Levelshift[Ha]: 0
 T00 ERR ...              Levelshift end: 0.2
 T00 ERR ...              Mixing Parameter alpha: 0.7
-T00 ERR ... 2023-8-25 5:24:34 Setup invariant parts of Electron Repulsion integrals
-T00 ERR ... 2023-8-25 5:24:34 Constructed independent particle hamiltonian
-T00 ERR ... 2023-8-25 5:24:34 Nuclear Repulsion Energy is 13.4434088
-T00 ERR ... 2023-8-25 5:24:34 1350 External sites
+T00 ERR ... 2023-9-1 5:22:23 Setup invariant parts of Electron Repulsion integrals
+T00 ERR ... 2023-9-1 5:22:24 Constructed independent particle hamiltonian
+T00 ERR ... 2023-9-1 5:22:24 Nuclear Repulsion Energy is 13.4434088
+T00 ERR ... 2023-9-1 5:22:24 1350 External sites
 T00 ERR ...  Name      Coordinates[a0]     charge[e]         dipole[e*a0]
 T00 ERR ...   C   +63.8902 +7.9543 +11.0171   -0.3282   +0.0058 -0.0022 -0.0061
 T00 ERR ...   H   +62.3892 +6.5470 +10.9796   +0.0824   +0.0056 -0.0018 +0.0008
@@ -13734,78 +13734,78 @@ <h2>QMMM calculations<a class="headerlink" href="#QMMM-calculations" title="Perm
 T00 ERR ...   H   +63.3627 +17.1020 +18.3492   +0.0819   -0.0013 -0.0006 +0.0013
 T00 ERR ...               ... (1300 sites not displayed)
 
-T00 ERR ... 2023-8-25 5:24:34 Filled DFT external multipole potential matrix
-T00 ERR ... 2023-8-25 5:24:34 Nuclei-external site interaction energy 0.0204347161
-T00 ERR ... 2023-8-25 5:24:34 Using hybrid functional with alpha=0.25
-T00 ERR ... 2023-8-25 5:24:34 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH
-T00 ERR ... 2023-8-25 5:24:34 Setup Initial Guess using: atom
-T00 ERR ... 2023-8-25 5:24:34 Calculating atom density for Cadding at
+T00 ERR ... 2023-9-1 5:22:24 Filled DFT external multipole potential matrix
+T00 ERR ... 2023-9-1 5:22:24 Nuclei-external site interaction energy 0.0204347161
+T00 ERR ... 2023-9-1 5:22:24 Using hybrid functional with alpha=0.25
+T00 ERR ... 2023-9-1 5:22:24 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH
+T00 ERR ... 2023-9-1 5:22:24 Setup Initial Guess using: atom
+T00 ERR ... 2023-9-1 5:22:24 Calculating atom density for Cadding at
  position
 
-T00 ERR ... 2023-8-25 5:24:35 Calculating atom density for Hadding at
+T00 ERR ... 2023-9-1 5:22:25 Calculating atom density for Hadding at
  position
 
-T00 ERR ... 2023-8-25 5:24:35 STARTING SCF cycle
+T00 ERR ... 2023-9-1 5:22:25 STARTING SCF cycle
 T00 ERR ...  --------------------------------------------------------------------------
 T00 ERR ...
-T00 ERR ... 2023-8-25 5:24:35 Iteration 1 of 100
-T00 ERR ... 2023-8-25 5:24:35 Total Energy -40.14677432
-T00 ERR ... 2023-8-25 5:24:35 DIIs error 0.219658442692
-T00 ERR ... 2023-8-25 5:24:35 Delta Etot 0
-T00 ERR ...
-T00 ERR ... 2023-8-25 5:24:35 Iteration 2 of 100
-T00 ERR ... 2023-8-25 5:24:35 Total Energy -40.1826940559
-T00 ERR ... 2023-8-25 5:24:35 DIIs error 0.128764565669
-T00 ERR ... 2023-8-25 5:24:35 Delta Etot -0.0359197359128
-T00 ERR ...
-T00 ERR ... 2023-8-25 5:24:35 Iteration 3 of 100
-T00 ERR ... 2023-8-25 5:24:36 Total Energy -40.1991688244
-T00 ERR ... 2023-8-25 5:24:36 DIIs error 0.079338018363
-T00 ERR ... 2023-8-25 5:24:36 Delta Etot -0.0164747684455
-T00 ERR ...
-T00 ERR ... 2023-8-25 5:24:36 Iteration 4 of 100
-T00 ERR ... 2023-8-25 5:24:36 Total Energy -40.2298305277
-T00 ERR ... 2023-8-25 5:24:36 DIIs error 0.0296198858708
-T00 ERR ... 2023-8-25 5:24:36 Delta Etot -0.030661703319
-T00 ERR ...
-T00 ERR ... 2023-8-25 5:24:36 Iteration 5 of 100
-T00 ERR ... 2023-8-25 5:24:36 Total Energy -40.2297226299
-T00 ERR ... 2023-8-25 5:24:36 DIIs error 0.0311999755746
-T00 ERR ... 2023-8-25 5:24:36 Delta Etot 0.000107897781895
-T00 ERR ...
-T00 ERR ... 2023-8-25 5:24:36 Iteration 6 of 100
-T00 ERR ... 2023-8-25 5:24:36 Total Energy -40.232074057
-T00 ERR ... 2023-8-25 5:24:36 DIIs error 0.000319005894148
-T00 ERR ... 2023-8-25 5:24:36 Delta Etot -0.00235142707858
-T00 ERR ...
-T00 ERR ... 2023-8-25 5:24:36 Iteration 7 of 100
-T00 ERR ... 2023-8-25 5:24:36 Total Energy -40.2320743119
-T00 ERR ... 2023-8-25 5:24:36 DIIs error 2.08042243986e-05
-T00 ERR ... 2023-8-25 5:24:36 Delta Etot -2.54917353004e-07
-T00 ERR ...
-T00 ERR ... 2023-8-25 5:24:36 Iteration 8 of 100
-T00 ERR ... 2023-8-25 5:24:36 Total Energy -40.2320743122
-T00 ERR ... 2023-8-25 5:24:36 DIIs error 1.08535260556e-05
-T00 ERR ... 2023-8-25 5:24:36 Delta Etot -2.55070631283e-10
-T00 ERR ...
-T00 ERR ... 2023-8-25 5:24:36 Iteration 9 of 100
-T00 ERR ... 2023-8-25 5:24:36 Total Energy -40.2320743126
-T00 ERR ... 2023-8-25 5:24:36 DIIs error 3.02455660643e-06
-T00 ERR ... 2023-8-25 5:24:36 Delta Etot -4.09137612678e-10
-T00 ERR ...
-T00 ERR ... 2023-8-25 5:24:36 Iteration 10 of 100
-T00 ERR ... 2023-8-25 5:24:36 Total Energy -40.2320743126
-T00 ERR ... 2023-8-25 5:24:36 DIIs error 8.29597277025e-07
-T00 ERR ... 2023-8-25 5:24:36 Delta Etot -3.27204929818e-11
-T00 ERR ...
-T00 ERR ... 2023-8-25 5:24:36 Iteration 11 of 100
-T00 ERR ... 2023-8-25 5:24:37 Total Energy -40.2320743126
-T00 ERR ... 2023-8-25 5:24:37 DIIs error 1.36675990401e-09
-T00 ERR ... 2023-8-25 5:24:37 Delta Etot -2.64321897703e-12
-T00 ERR ... 2023-8-25 5:24:37 Total Energy has converged to -2.64321898e-12[Ha] after 11 iterations. DIIS error is converged up to 1.3667599e-09
-T00 ERR ... 2023-8-25 5:24:37 Final Single Point Energy -40.2320743126 Ha
-T00 ERR ... 2023-8-25 5:24:37 Final Local Exc contribution -5.1843025672 Ha
-T00 ERR ... 2023-8-25 5:24:37 Final Non Local Ex contribution -1.63926814108 Ha
+T00 ERR ... 2023-9-1 5:22:25 Iteration 1 of 100
+T00 ERR ... 2023-9-1 5:22:25 Total Energy -40.14677432
+T00 ERR ... 2023-9-1 5:22:25 DIIs error 0.219658442692
+T00 ERR ... 2023-9-1 5:22:25 Delta Etot 0
+T00 ERR ...
+T00 ERR ... 2023-9-1 5:22:25 Iteration 2 of 100
+T00 ERR ... 2023-9-1 5:22:25 Total Energy -40.1826940559
+T00 ERR ... 2023-9-1 5:22:25 DIIs error 0.128764565669
+T00 ERR ... 2023-9-1 5:22:25 Delta Etot -0.0359197359127
+T00 ERR ...
+T00 ERR ... 2023-9-1 5:22:25 Iteration 3 of 100
+T00 ERR ... 2023-9-1 5:22:25 Total Energy -40.1991688244
+T00 ERR ... 2023-9-1 5:22:25 DIIs error 0.079338018363
+T00 ERR ... 2023-9-1 5:22:25 Delta Etot -0.0164747684455
+T00 ERR ...
+T00 ERR ... 2023-9-1 5:22:25 Iteration 4 of 100
+T00 ERR ... 2023-9-1 5:22:25 Total Energy -40.2298305277
+T00 ERR ... 2023-9-1 5:22:25 DIIs error 0.0296198858708
+T00 ERR ... 2023-9-1 5:22:25 Delta Etot -0.030661703319
+T00 ERR ...
+T00 ERR ... 2023-9-1 5:22:25 Iteration 5 of 100
+T00 ERR ... 2023-9-1 5:22:25 Total Energy -40.2297226299
+T00 ERR ... 2023-9-1 5:22:25 DIIs error 0.0311999755746
+T00 ERR ... 2023-9-1 5:22:25 Delta Etot 0.000107897781845
+T00 ERR ...
+T00 ERR ... 2023-9-1 5:22:25 Iteration 6 of 100
+T00 ERR ... 2023-9-1 5:22:26 Total Energy -40.232074057
+T00 ERR ... 2023-9-1 5:22:26 DIIs error 0.000319005894115
+T00 ERR ... 2023-9-1 5:22:26 Delta Etot -0.00235142707849
+T00 ERR ...
+T00 ERR ... 2023-9-1 5:22:26 Iteration 7 of 100
+T00 ERR ... 2023-9-1 5:22:26 Total Energy -40.2320743119
+T00 ERR ... 2023-9-1 5:22:26 DIIs error 2.08042244167e-05
+T00 ERR ... 2023-9-1 5:22:26 Delta Etot -2.54917345899e-07
+T00 ERR ...
+T00 ERR ... 2023-9-1 5:22:26 Iteration 8 of 100
+T00 ERR ... 2023-9-1 5:22:26 Total Energy -40.2320743122
+T00 ERR ... 2023-9-1 5:22:26 DIIs error 1.08535260713e-05
+T00 ERR ... 2023-9-1 5:22:26 Delta Etot -2.55127474702e-10
+T00 ERR ...
+T00 ERR ... 2023-9-1 5:22:26 Iteration 9 of 100
+T00 ERR ... 2023-9-1 5:22:26 Total Energy -40.2320743126
+T00 ERR ... 2023-9-1 5:22:26 DIIs error 3.02455664444e-06
+T00 ERR ... 2023-9-1 5:22:26 Delta Etot -4.09173139815e-10
+T00 ERR ...
+T00 ERR ... 2023-9-1 5:22:26 Iteration 10 of 100
+T00 ERR ... 2023-9-1 5:22:26 Total Energy -40.2320743126
+T00 ERR ... 2023-9-1 5:22:26 DIIs error 8.29597264442e-07
+T00 ERR ... 2023-9-1 5:22:26 Delta Etot -3.26707549902e-11
+T00 ERR ...
+T00 ERR ... 2023-9-1 5:22:26 Iteration 11 of 100
+T00 ERR ... 2023-9-1 5:22:26 Total Energy -40.2320743126
+T00 ERR ... 2023-9-1 5:22:26 DIIs error 1.36676913268e-09
+T00 ERR ... 2023-9-1 5:22:26 Delta Etot -2.67164068646e-12
+T00 ERR ... 2023-9-1 5:22:26 Total Energy has converged to -2.67164069e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36676913e-09
+T00 ERR ... 2023-9-1 5:22:26 Final Single Point Energy -40.2320743126 Ha
+T00 ERR ... 2023-9-1 5:22:26 Final Local Exc contribution -5.1843025672 Ha
+T00 ERR ... 2023-9-1 5:22:26 Final Non Local Ex contribution -1.63926814108 Ha
 T00 ERR ...   Orbital energies:
 T00 ERR ...   index occupation energy(Hartree)
 T00 ERR ...      0      2   -10.1480530314
@@ -13825,17 +13825,17 @@ <h2>QMMM calculations<a class="headerlink" href="#QMMM-calculations" title="Perm
 T00 ERR ...     14      0   +1.0898638092
 T00 ERR ...     15      0   +1.0916778626
 T00 ERR ...     16      0   +1.7119905785
-T00 ERR ... 2023-8-25 5:24:37 Electric Dipole is[e*bohr]:
+T00 ERR ... 2023-9-1 5:22:26 Electric Dipole is[e*bohr]:
                  dx=0.011273463217
                  dy=0.0290091967914
                  dz=-0.0123141534073
 T00 ERR ... Writing result to temp.orb
-T00 ERR ... 2023-8-25 5:24:37 DFT calculation took 2.770013107 seconds.
-T00 ERR ... 2023-8-25 5:24:37 RPA level range [0:16]
-T00 ERR ... 2023-8-25 5:24:37 GW  level range [0:16]
-T00 ERR ... 2023-8-25 5:24:37 BSE level range occ[0:4]  virt[5:16]
+T00 ERR ... 2023-9-1 5:22:26 DFT calculation took 2.631394029 seconds.
+T00 ERR ... 2023-9-1 5:22:26 RPA level range [0:16]
+T00 ERR ... 2023-9-1 5:22:26 GW  level range [0:16]
+T00 ERR ... 2023-9-1 5:22:26 BSE level range occ[0:4]  virt[5:16]
 T00 ERR ...  BSE type: full
-T00 ERR ... 2023-8-25 5:24:37 BSE Hamiltonian has size 120x120
+T00 ERR ... 2023-9-1 5:22:26 BSE Hamiltonian has size 120x120
 T00 ERR ...  BSE without Hqp offdiagonal elements
 T00 ERR ...  Running GW as: G0W0
 T00 ERR ...  qp_sc_limit [Hartree]: 1e-05
@@ -13850,26 +13850,26 @@ <h2>QMMM calculations<a class="headerlink" href="#QMMM-calculations" title="Perm
 T00 ERR ...  QP solver: grid
 T00 ERR ...  QP grid steps: 1001
 T00 ERR ...  QP grid spacing: 0.001
-T00 ERR ... 2023-8-25 5:24:37 Using 2 threads
-T00 ERR ... 2023-8-25 5:24:37 Using native Eigen implementation, no BLAS overload
-T00 ERR ... 2023-8-25 5:24:37 Molecule Coordinates [A]
+T00 ERR ... 2023-9-1 5:22:26 Using 2 threads
+T00 ERR ... 2023-9-1 5:22:26 Using native Eigen implementation, no BLAS overload
+T00 ERR ... 2023-9-1 5:22:26 Molecule Coordinates [A]
 T00 ERR ...     0    C   30.3000 1.2704 5.5205
 T00 ERR ...     1    H   31.2392 1.4802 6.0301
 T00 ERR ...     2    H   30.4910 0.6554 4.6433
 T00 ERR ...     3    H   29.8500 2.2100 5.2100
 T00 ERR ...     4    H   29.6200 0.7500 6.2000
-T00 ERR ... 2023-8-25 5:24:37 DFT data was created by xtp
-T00 ERR ... 2023-8-25 5:24:37 Loaded DFT Basis Set 3-21G
-T00 ERR ... 2023-8-25 5:24:37 Filled DFT Basis of size 17
-T00 ERR ... 2023-8-25 5:24:37 Loaded Auxbasis Set aux-def2-svp
-T00 ERR ... 2023-8-25 5:24:37 Filled Auxbasis of size 104
-T00 ERR ... 2023-8-25 5:24:37 Calculating Mmn_beta (3-center-repulsion x orbitals)
-T00 ERR ... 2023-8-25 5:24:37 Calculated Mmn_beta (3-center-repulsion x orbitals)
-T00 ERR ... 2023-8-25 5:24:37 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH
-T00 ERR ... 2023-8-25 5:24:37 Set hybrid exchange factor: 0.25
-T00 ERR ... 2023-8-25 5:24:37 Calculated exchange-correlation expectation values
-T00 ERR ... 2023-8-25 5:24:37 Calculated Hartree exchange contribution
-T00 ERR ... 2023-8-25 5:24:37 Scissor shifting DFT energies by: 0 Hrt
+T00 ERR ... 2023-9-1 5:22:26 DFT data was created by xtp
+T00 ERR ... 2023-9-1 5:22:26 Loaded DFT Basis Set 3-21G
+T00 ERR ... 2023-9-1 5:22:26 Filled DFT Basis of size 17
+T00 ERR ... 2023-9-1 5:22:26 Loaded Auxbasis Set aux-def2-svp
+T00 ERR ... 2023-9-1 5:22:26 Filled Auxbasis of size 104
+T00 ERR ... 2023-9-1 5:22:26 Calculating Mmn_beta (3-center-repulsion x orbitals)
+T00 ERR ... 2023-9-1 5:22:26 Calculated Mmn_beta (3-center-repulsion x orbitals)
+T00 ERR ... 2023-9-1 5:22:26 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH
+T00 ERR ... 2023-9-1 5:22:26 Set hybrid exchange factor: 0.25
+T00 ERR ... 2023-9-1 5:22:26 Calculated exchange-correlation expectation values
+T00 ERR ... 2023-9-1 5:22:26 Calculated Hartree exchange contribution
+T00 ERR ... 2023-9-1 5:22:26 Scissor shifting DFT energies by: 0 Hrt
 T00 ERR ...   ====== Perturbative quasiparticle energies (Hartree) ======
 T00 ERR ...    DeltaHLGap = +0.215441 Hartree
 T00 ERR ...   Level =    0 DFT = -10.1481 VXC = -1.7031 S-X = -2.6689 S-C = +0.5631 GWA = -10.5507
@@ -13889,8 +13889,8 @@ <h2>QMMM calculations<a class="headerlink" href="#QMMM-calculations" title="Perm
 T00 ERR ...   Level =   14 DFT = +1.0899 VXC = -0.3954 S-X = -0.1271 S-C = -0.1729 GWA = +1.1853
 T00 ERR ...   Level =   15 DFT = +1.0917 VXC = -0.3949 S-X = -0.1269 S-C = -0.1729 GWA = +1.1867
 T00 ERR ...   Level =   16 DFT = +1.7120 VXC = -0.3559 S-X = -0.1045 S-C = -0.0297 GWA = +1.9337
-T00 ERR ... 2023-8-25 5:24:37 Calculated offdiagonal part of Sigma
-T00 ERR ... 2023-8-25 5:24:37 Full quasiparticle Hamiltonian
+T00 ERR ... 2023-9-1 5:22:26 Calculated offdiagonal part of Sigma
+T00 ERR ... 2023-9-1 5:22:26 Full quasiparticle Hamiltonian
 T00 ERR ...   ====== Diagonalized quasiparticle energies (Hartree) ======
 T00 ERR ...   Level =    0 PQP = -10.550701 DQP = -10.550886
 T00 ERR ...   Level =    1 PQP = -0.824221 DQP = -0.824634
@@ -13909,23 +13909,23 @@ <h2>QMMM calculations<a class="headerlink" href="#QMMM-calculations" title="Perm
 T00 ERR ...   Level =   14 PQP = +1.185321 DQP = +1.191196
 T00 ERR ...   Level =   15 PQP = +1.186715 DQP = +1.289759
 T00 ERR ...   Level =   16 PQP = +1.933716 DQP = +1.947538
-T00 ERR ... 2023-8-25 5:24:37 Diagonalized QP Hamiltonian
-T00 ERR ... 2023-8-25 5:24:37 GW calculation took 0.202862964 seconds.
-T00 ERR ... 2023-8-25 5:24:37 Setup Full triplet hamiltonian
-T00 ERR ... 2023-8-25 5:24:37 Davidson Solver using 2 threads.
-T00 ERR ... 2023-8-25 5:24:37 Tolerance : 0.0001
-T00 ERR ... 2023-8-25 5:24:37 DPR Correction
-T00 ERR ... 2023-8-25 5:24:37 Matrix size : 120x120
-T00 ERR ... 2023-8-25 5:24:37 iter      Search Space    Norm
-T00 ERR ... 2023-8-25 5:24:37    0           20          1.28e-01         0.00% converged
-T00 ERR ... 2023-8-25 5:24:37    1           35          1.45e-02         0.00% converged
-T00 ERR ... 2023-8-25 5:24:37    2           50          8.75e-04        10.00% converged
-T00 ERR ... 2023-8-25 5:24:37    3           62          3.03e-05        100.00% converged
-T00 ERR ... 2023-8-25 5:24:37 Davidson converged after 3 iterations.
-T00 ERR ... 2023-8-25 5:24:37-----------------------------------
-T00 ERR ... 2023-8-25 5:24:37- Davidson ran for 0.0117092secs.
-T00 ERR ... 2023-8-25 5:24:37-----------------------------------
-T00 ERR ... 2023-8-25 5:24:37 Solved BSE for triplets
+T00 ERR ... 2023-9-1 5:22:26 Diagonalized QP Hamiltonian
+T00 ERR ... 2023-9-1 5:22:26 GW calculation took 0.188732717 seconds.
+T00 ERR ... 2023-9-1 5:22:26 Setup Full triplet hamiltonian
+T00 ERR ... 2023-9-1 5:22:26 Davidson Solver using 2 threads.
+T00 ERR ... 2023-9-1 5:22:26 Tolerance : 0.0001
+T00 ERR ... 2023-9-1 5:22:26 DPR Correction
+T00 ERR ... 2023-9-1 5:22:26 Matrix size : 120x120
+T00 ERR ... 2023-9-1 5:22:26 iter       Search Space    Norm
+T00 ERR ... 2023-9-1 5:22:26    0           20   1.28e-01         0.00% converged
+T00 ERR ... 2023-9-1 5:22:26    1           35   1.45e-02         0.00% converged
+T00 ERR ... 2023-9-1 5:22:26    2           50   8.75e-04        10.00% converged
+T00 ERR ... 2023-9-1 5:22:26    3           62   3.03e-05        100.00% converged
+T00 ERR ... 2023-9-1 5:22:26 Davidson converged after 3 iterations.
+T00 ERR ... 2023-9-1 5:22:26-----------------------------------
+T00 ERR ... 2023-9-1 5:22:26- Davidson ran for 0.014831017secs.
+T00 ERR ... 2023-9-1 5:22:26-----------------------------------
+T00 ERR ... 2023-9-1 5:22:26 Solved BSE for triplets
 T00 ERR ...   ====== triplet energies (eV) ======
 T00 ERR ...   T =    1 Omega = +11.619603174146 eV  lamdba = +106.72 nm &lt;FT&gt; = +22.8814 &lt;K_d&gt; = -11.2618
 T00 ERR ...
@@ -13949,21 +13949,21 @@ <h2>QMMM calculations<a class="headerlink" href="#QMMM-calculations" title="Perm
 T00 ERR ...   T =   10 Omega = +14.358765186901 eV  lamdba = +86.36 nm &lt;FT&gt; = +22.8525 &lt;K_d&gt; = -8.4937
 T00 ERR ...            HOMO-2   -&gt; LUMO+2    : 59.5%
 T00 ERR ...
-T00 ERR ... 2023-8-25 5:24:37 Setup Full singlet hamiltonian
-T00 ERR ... 2023-8-25 5:24:37 Davidson Solver using 2 threads.
-T00 ERR ... 2023-8-25 5:24:37 Tolerance : 0.0001
-T00 ERR ... 2023-8-25 5:24:37 DPR Correction
-T00 ERR ... 2023-8-25 5:24:37 Matrix size : 120x120
-T00 ERR ... 2023-8-25 5:24:37 iter      Search Space    Norm
-T00 ERR ... 2023-8-25 5:24:37    0           20          1.28e-01         0.00% converged
-T00 ERR ... 2023-8-25 5:24:37    1           35          1.29e-02         0.00% converged
-T00 ERR ... 2023-8-25 5:24:37    2           50          9.29e-04        40.00% converged
-T00 ERR ... 2023-8-25 5:24:37    3           61          3.27e-05        100.00% converged
-T00 ERR ... 2023-8-25 5:24:37 Davidson converged after 3 iterations.
-T00 ERR ... 2023-8-25 5:24:37-----------------------------------
-T00 ERR ... 2023-8-25 5:24:37- Davidson ran for 0.012476313secs.
-T00 ERR ... 2023-8-25 5:24:37-----------------------------------
-T00 ERR ... 2023-8-25 5:24:37 Solved BSE for singlets
+T00 ERR ... 2023-9-1 5:22:26 Setup Full singlet hamiltonian
+T00 ERR ... 2023-9-1 5:22:26 Davidson Solver using 2 threads.
+T00 ERR ... 2023-9-1 5:22:26 Tolerance : 0.0001
+T00 ERR ... 2023-9-1 5:22:26 DPR Correction
+T00 ERR ... 2023-9-1 5:22:26 Matrix size : 120x120
+T00 ERR ... 2023-9-1 5:22:26 iter       Search Space    Norm
+T00 ERR ... 2023-9-1 5:22:26    0           20   1.28e-01         0.00% converged
+T00 ERR ... 2023-9-1 5:22:26    1           35   1.29e-02         0.00% converged
+T00 ERR ... 2023-9-1 5:22:26    2           50   9.29e-04        40.00% converged
+T00 ERR ... 2023-9-1 5:22:26    3           61   3.27e-05        100.00% converged
+T00 ERR ... 2023-9-1 5:22:26 Davidson converged after 3 iterations.
+T00 ERR ... 2023-9-1 5:22:26-----------------------------------
+T00 ERR ... 2023-9-1 5:22:26- Davidson ran for 0.012638315secs.
+T00 ERR ... 2023-9-1 5:22:26-----------------------------------
+T00 ERR ... 2023-9-1 5:22:26 Solved BSE for singlets
 T00 ERR ...   ====== singlet energies (eV) ======
 T00 ERR ...   S =    1 Omega = +13.853532391813 eV  lamdba = +89.51 nm &lt;FT&gt; = +21.2270 &lt;K_x&gt; = +1.0021 &lt;K_d&gt; = -8.3756
 T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.5199 dy = +0.4558 dz = -0.3451 |d|^2 = +0.5971 f = +0.2027
@@ -13981,15 +13981,15 @@ <h2>QMMM calculations<a class="headerlink" href="#QMMM-calculations" title="Perm
 T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1529 dy = -0.0502 dz = +0.0252 |d|^2 = +0.0265 f = +0.0095
 T00 ERR ...            HOMO-0   -&gt; LUMO+1    : 72.1%
 T00 ERR ...
-T00 ERR ...   S =    5 Omega = +14.603053905139 eV  lamdba = +84.91 nm &lt;FT&gt; = +22.7986 &lt;K_x&gt; = +0.2993 &lt;K_d&gt; = -8.4949
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0385 dy = +0.1014 dz = +0.1684 |d|^2 = +0.0401 f = +0.0144
+T00 ERR ...   S =    5 Omega = +14.603053905138 eV  lamdba = +84.91 nm &lt;FT&gt; = +22.7986 &lt;K_x&gt; = +0.2993 &lt;K_d&gt; = -8.4949
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0385 dy = -0.1014 dz = -0.1684 |d|^2 = +0.0401 f = +0.0144
 T00 ERR ...            HOMO-1   -&gt; LUMO+1    : 56.7%
 T00 ERR ...
 T00 ERR ...   S =    6 Omega = +14.628354968692 eV  lamdba = +84.77 nm &lt;FT&gt; = +22.8413 &lt;K_x&gt; = +0.2732 &lt;K_d&gt; = -8.4861
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0961 dy = -0.0026 dz = +0.0759 |d|^2 = +0.0150 f = +0.0054
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0961 dy = +0.0026 dz = -0.0759 |d|^2 = +0.0150 f = +0.0054
 T00 ERR ...            HOMO-0   -&gt; LUMO+2    : 55.6%
 T00 ERR ...
-T00 ERR ...   S =    7 Omega = +14.982533297411 eV  lamdba = +82.76 nm &lt;FT&gt; = +22.8486 &lt;K_x&gt; = +0.7042 &lt;K_d&gt; = -8.5702
+T00 ERR ...   S =    7 Omega = +14.982533297410 eV  lamdba = +82.76 nm &lt;FT&gt; = +22.8486 &lt;K_x&gt; = +0.7042 &lt;K_d&gt; = -8.5702
 T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0429 dy = -0.0570 dz = -0.0722 |d|^2 = +0.0103 f = +0.0038
 T00 ERR ...
 T00 ERR ...   S =    8 Omega = +15.000944926913 eV  lamdba = +82.66 nm &lt;FT&gt; = +22.8816 &lt;K_x&gt; = +0.6835 &lt;K_d&gt; = -8.5641
@@ -14000,45 +14000,45 @@ <h2>QMMM calculations<a class="headerlink" href="#QMMM-calculations" title="Perm
 T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.9382 dy = +0.8768 dz = -0.5418 |d|^2 = +1.9427 f = +0.7616
 T00 ERR ...            HOMO-2   -&gt; LUMO+1    : 58.4%
 T00 ERR ...
-T00 ERR ...   S =   10 Omega = +16.029823152366 eV  lamdba = +77.36 nm &lt;FT&gt; = +23.2244 &lt;K_x&gt; = +2.2960 &lt;K_d&gt; = -9.4906
+T00 ERR ...   S =   10 Omega = +16.029823152365 eV  lamdba = +77.36 nm &lt;FT&gt; = +23.2244 &lt;K_x&gt; = +2.2960 &lt;K_d&gt; = -9.4906
 T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.6285 dy = -1.1253 dz = -0.6377 |d|^2 = +2.0680 f = +0.8121
 T00 ERR ...
-T00 ERR ... 2023-8-25 5:24:37 BSE calculation took 0.027269166 seconds.
-T00 ERR ... 2023-8-25 5:24:37 GWBSE calculation finished
+T00 ERR ... 2023-9-1 5:22:26 BSE calculation took 0.031290736 seconds.
+T00 ERR ... 2023-9-1 5:22:26 GWBSE calculation finished
 T00 ERR ... Next State is: s1
-T00 ERR ... 2023-8-25 5:24:37 Evaluating polarregion 1
-T00 ERR ... 2023-8-25 5:24:37 Evaluating interaction between polarregion 1 and qmregion 0
+T00 ERR ... 2023-9-1 5:22:26 Evaluating polarregion 1
+T00 ERR ... 2023-9-1 5:22:26 Evaluating interaction between polarregion 1 and qmregion 0
 T00 ERR ... Next State is: s1
-T00 ERR ... 2023-8-25 5:24:37 Evaluating interaction between polarregion 1 and staticregion 2
-T00 ERR ... 2023-8-25 5:24:37 Starting Solving for classical polarization with 1380 degrees of freedom.
-T00 ERR ... 2023-8-25 5:24:37 CG: #iterations: 6, estimated error: 2.17453665035e-05
+T00 ERR ... 2023-9-1 5:22:27 Evaluating interaction between polarregion 1 and staticregion 2
+T00 ERR ... 2023-9-1 5:22:27 Starting Solving for classical polarization with 1380 degrees of freedom.
+T00 ERR ... 2023-9-1 5:22:27 CG: #iterations: 6, estimated error: 2.17453665036e-05
 T00 ERR ...   Total static energy [hrt]= 0.0009102654542
 T00 ERR ...   Total polar energy [hrt]= 0.0005315652092
 T00 ERR ...  Total energy [hrt]= 0.001441830663
-T00 ERR ... 2023-8-25 5:24:37 Evaluating staticregion 2
-T00 ERR ... 2023-8-25 5:24:37 Writing checkpoint to checkpoint_iter_2.hdf5
+T00 ERR ... 2023-9-1 5:22:27 Evaluating staticregion 2
+T00 ERR ... 2023-9-1 5:22:27 Writing checkpoint to checkpoint_iter_2.hdf5
 T00 ERR ...  Region:qmregion 0 is not converged deltaE=0.009162925927 RMS Dmat=0.03746356495 MaxDmat=0.1802321855
-T00 ERR ... 2023-8-25 5:24:38 Region:polarregion 1 is not converged deltaE=0.0004121748193
-T00 ERR ... 2023-8-25 5:24:38 --Total Energy all regions -39.72152455
-T00 ERR ... 2023-8-25 5:24:38 --Inter Region SCF Iteration 3 of 50
-T00 ERR ... 2023-8-25 5:24:38 Evaluating qmregion 0
-T00 ERR ... 2023-8-25 5:24:38 Evaluating interaction between qmregion 0 and polarregion 1
-T00 ERR ... 2023-8-25 5:24:38 Evaluating interaction between qmregion 0 and staticregion 2
+T00 ERR ... 2023-9-1 5:22:27 Region:polarregion 1 is not converged deltaE=0.0004121748193
+T00 ERR ... 2023-9-1 5:22:27 --Total Energy all regions -39.72152455
+T00 ERR ... 2023-9-1 5:22:27 --Inter Region SCF Iteration 3 of 50
+T00 ERR ... 2023-9-1 5:22:27 Evaluating qmregion 0
+T00 ERR ... 2023-9-1 5:22:27 Evaluating interaction between qmregion 0 and polarregion 1
+T00 ERR ... 2023-9-1 5:22:27 Evaluating interaction between qmregion 0 and staticregion 2
 T00 ERR ... Running DFT calculation
-T00 ERR ... 2023-8-25 5:24:38 Using 2 threads
-T00 ERR ... 2023-8-25 5:24:38 Using native Eigen implementation, no BLAS overload
+T00 ERR ... 2023-9-1 5:22:27 Using 2 threads
+T00 ERR ... 2023-9-1 5:22:27 Using native Eigen implementation, no BLAS overload
 T00 ERR ...  Molecule Coordinates [A]
 T00 ERR ...   C   +30.3000 +1.2704 +5.5205
 T00 ERR ...   H   +31.2392 +1.4802 +6.0301
 T00 ERR ...   H   +30.4910 +0.6554 +4.6433
 T00 ERR ...   H   +29.8500 +2.2100 +5.2100
 T00 ERR ...   H   +29.6200 +0.7500 +6.2000
-T00 ERR ... 2023-8-25 5:24:38 Loaded DFT Basis Set 3-21G with 17 functions
-T00 ERR ... 2023-8-25 5:24:38 Loaded AUX Basis Set aux-def2-svp with 104 functions
-T00 ERR ... 2023-8-25 5:24:38 Total number of electrons: 10
-T00 ERR ... 2023-8-25 5:24:38 Smallest value of AOOverlap matrix is 0.03364074275
-T00 ERR ... 2023-8-25 5:24:38 Removed 0 basisfunction from inverse overlap matrix
-T00 ERR ... 2023-8-25 5:24:38 Convergence Options:
+T00 ERR ... 2023-9-1 5:22:27 Loaded DFT Basis Set 3-21G with 17 functions
+T00 ERR ... 2023-9-1 5:22:27 Loaded AUX Basis Set aux-def2-svp with 104 functions
+T00 ERR ... 2023-9-1 5:22:27 Total number of electrons: 10
+T00 ERR ... 2023-9-1 5:22:27 Smallest value of AOOverlap matrix is 0.03364074275
+T00 ERR ... 2023-9-1 5:22:27 Removed 0 basisfunction from inverse overlap matrix
+T00 ERR ... 2023-9-1 5:22:27 Convergence Options:
 T00 ERR ...              Delta E [Ha]: 1e-07
 T00 ERR ...              DIIS max error: 1e-07
 T00 ERR ...              DIIS histlength: 20
@@ -14048,10 +14048,10 @@ <h2>QMMM calculations<a class="headerlink" href="#QMMM-calculations" title="Perm
 T00 ERR ...              Levelshift[Ha]: 0
 T00 ERR ...              Levelshift end: 0.2
 T00 ERR ...              Mixing Parameter alpha: 0.7
-T00 ERR ... 2023-8-25 5:24:38 Setup invariant parts of Electron Repulsion integrals
-T00 ERR ... 2023-8-25 5:24:38 Constructed independent particle hamiltonian
-T00 ERR ... 2023-8-25 5:24:38 Nuclear Repulsion Energy is 13.4434088
-T00 ERR ... 2023-8-25 5:24:38 1350 External sites
+T00 ERR ... 2023-9-1 5:22:27 Setup invariant parts of Electron Repulsion integrals
+T00 ERR ... 2023-9-1 5:22:27 Constructed independent particle hamiltonian
+T00 ERR ... 2023-9-1 5:22:27 Nuclear Repulsion Energy is 13.4434088
+T00 ERR ... 2023-9-1 5:22:27 1350 External sites
 T00 ERR ...  Name      Coordinates[a0]     charge[e]         dipole[e*a0]
 T00 ERR ...   C   +63.8902 +7.9543 +11.0171   -0.3282   +0.0076 -0.0006 -0.0060
 T00 ERR ...   H   +62.3892 +6.5470 +10.9796   +0.0824   +0.0078 +0.0004 +0.0004
@@ -14105,78 +14105,78 @@ <h2>QMMM calculations<a class="headerlink" href="#QMMM-calculations" title="Perm
 T00 ERR ...   H   +63.3627 +17.1020 +18.3492   +0.0819   -0.0013 -0.0006 +0.0013
 T00 ERR ...               ... (1300 sites not displayed)
 
-T00 ERR ... 2023-8-25 5:24:38 Filled DFT external multipole potential matrix
-T00 ERR ... 2023-8-25 5:24:38 Nuclei-external site interaction energy 0.0204347161
-T00 ERR ... 2023-8-25 5:24:38 Using hybrid functional with alpha=0.25
-T00 ERR ... 2023-8-25 5:24:38 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH
-T00 ERR ... 2023-8-25 5:24:38 Setup Initial Guess using: atom
-T00 ERR ... 2023-8-25 5:24:38 Calculating atom density for Cadding at
+T00 ERR ... 2023-9-1 5:22:27 Filled DFT external multipole potential matrix
+T00 ERR ... 2023-9-1 5:22:27 Nuclei-external site interaction energy 0.0204347161
+T00 ERR ... 2023-9-1 5:22:27 Using hybrid functional with alpha=0.25
+T00 ERR ... 2023-9-1 5:22:27 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH
+T00 ERR ... 2023-9-1 5:22:27 Setup Initial Guess using: atom
+T00 ERR ... 2023-9-1 5:22:27 Calculating atom density for Cadding at
  position
 
-T00 ERR ... 2023-8-25 5:24:39 Calculating atom density for Hadding at
+T00 ERR ... 2023-9-1 5:22:28 Calculating atom density for Hadding at
  position
 
-T00 ERR ... 2023-8-25 5:24:39 STARTING SCF cycle
+T00 ERR ... 2023-9-1 5:22:28 STARTING SCF cycle
 T00 ERR ...  --------------------------------------------------------------------------
 T00 ERR ...
-T00 ERR ... 2023-8-25 5:24:39 Iteration 1 of 100
-T00 ERR ... 2023-8-25 5:24:39 Total Energy -40.1461104361
-T00 ERR ... 2023-8-25 5:24:39 DIIs error 0.219657090107
-T00 ERR ... 2023-8-25 5:24:39 Delta Etot 0
-T00 ERR ...
-T00 ERR ... 2023-8-25 5:24:39 Iteration 2 of 100
-T00 ERR ... 2023-8-25 5:24:39 Total Energy -40.1820291538
-T00 ERR ... 2023-8-25 5:24:39 DIIs error 0.128764191557
-T00 ERR ... 2023-8-25 5:24:39 Delta Etot -0.0359187177227
-T00 ERR ...
-T00 ERR ... 2023-8-25 5:24:39 Iteration 3 of 100
-T00 ERR ... 2023-8-25 5:24:39 Total Energy -40.1985034856
-T00 ERR ... 2023-8-25 5:24:39 DIIs error 0.0793380177009
-T00 ERR ... 2023-8-25 5:24:39 Delta Etot -0.016474331752
-T00 ERR ...
-T00 ERR ... 2023-8-25 5:24:39 Iteration 4 of 100
-T00 ERR ... 2023-8-25 5:24:39 Total Energy -40.2291644176
-T00 ERR ... 2023-8-25 5:24:39 DIIs error 0.0296232169398
-T00 ERR ... 2023-8-25 5:24:39 Delta Etot -0.0306609320061
-T00 ERR ...
-T00 ERR ... 2023-8-25 5:24:39 Iteration 5 of 100
-T00 ERR ... 2023-8-25 5:24:40 Total Energy -40.2290565164
-T00 ERR ... 2023-8-25 5:24:40 DIIs error 0.0312032228138
-T00 ERR ... 2023-8-25 5:24:40 Delta Etot 0.000107901128757
-T00 ERR ...
-T00 ERR ... 2023-8-25 5:24:40 Iteration 6 of 100
-T00 ERR ... 2023-8-25 5:24:40 Total Energy -40.2314078768
-T00 ERR ... 2023-8-25 5:24:40 DIIs error 0.000319032567282
-T00 ERR ... 2023-8-25 5:24:40 Delta Etot -0.00235136040767
-T00 ERR ...
-T00 ERR ... 2023-8-25 5:24:40 Iteration 7 of 100
-T00 ERR ... 2023-8-25 5:24:40 Total Energy -40.2314081318
-T00 ERR ... 2023-8-25 5:24:40 DIIs error 2.06134472025e-05
-T00 ERR ... 2023-8-25 5:24:40 Delta Etot -2.54969258151e-07
-T00 ERR ...
-T00 ERR ... 2023-8-25 5:24:40 Iteration 8 of 100
-T00 ERR ... 2023-8-25 5:24:40 Total Energy -40.2314081321
-T00 ERR ... 2023-8-25 5:24:40 DIIs error 1.08375740526e-05
-T00 ERR ... 2023-8-25 5:24:40 Delta Etot -2.48583376106e-10
-T00 ERR ...
-T00 ERR ... 2023-8-25 5:24:40 Iteration 9 of 100
-T00 ERR ... 2023-8-25 5:24:40 Total Energy -40.2314081325
-T00 ERR ... 2023-8-25 5:24:40 DIIs error 3.25965791899e-06
-T00 ERR ... 2023-8-25 5:24:40 Delta Etot -3.98792110445e-10
-T00 ERR ...
-T00 ERR ... 2023-8-25 5:24:40 Iteration 10 of 100
-T00 ERR ... 2023-8-25 5:24:40 Total Energy -40.2314081325
-T00 ERR ... 2023-8-25 5:24:40 DIIs error 8.88688305561e-07
-T00 ERR ... 2023-8-25 5:24:40 Delta Etot -3.90869558942e-11
-T00 ERR ...
-T00 ERR ... 2023-8-25 5:24:40 Iteration 11 of 100
-T00 ERR ... 2023-8-25 5:24:40 Total Energy -40.2314081325
-T00 ERR ... 2023-8-25 5:24:40 DIIs error 1.37597066021e-09
-T00 ERR ... 2023-8-25 5:24:40 Delta Etot -2.84217094304e-12
-T00 ERR ... 2023-8-25 5:24:40 Total Energy has converged to -2.84217094e-12[Ha] after 11 iterations. DIIS error is converged up to 1.37597066e-09
-T00 ERR ... 2023-8-25 5:24:40 Final Single Point Energy -40.2314081325 Ha
-T00 ERR ... 2023-8-25 5:24:40 Final Local Exc contribution -5.18429843973 Ha
-T00 ERR ... 2023-8-25 5:24:40 Final Non Local Ex contribution -1.63926687355 Ha
+T00 ERR ... 2023-9-1 5:22:28 Iteration 1 of 100
+T00 ERR ... 2023-9-1 5:22:29 Total Energy -40.1461104361
+T00 ERR ... 2023-9-1 5:22:29 DIIs error 0.219657090107
+T00 ERR ... 2023-9-1 5:22:29 Delta Etot 0
+T00 ERR ...
+T00 ERR ... 2023-9-1 5:22:29 Iteration 2 of 100
+T00 ERR ... 2023-9-1 5:22:29 Total Energy -40.1820291538
+T00 ERR ... 2023-9-1 5:22:29 DIIs error 0.128764191557
+T00 ERR ... 2023-9-1 5:22:29 Delta Etot -0.0359187177227
+T00 ERR ...
+T00 ERR ... 2023-9-1 5:22:29 Iteration 3 of 100
+T00 ERR ... 2023-9-1 5:22:29 Total Energy -40.1985034856
+T00 ERR ... 2023-9-1 5:22:29 DIIs error 0.0793380177009
+T00 ERR ... 2023-9-1 5:22:29 Delta Etot -0.016474331752
+T00 ERR ...
+T00 ERR ... 2023-9-1 5:22:29 Iteration 4 of 100
+T00 ERR ... 2023-9-1 5:22:29 Total Energy -40.2291644176
+T00 ERR ... 2023-9-1 5:22:29 DIIs error 0.0296232169398
+T00 ERR ... 2023-9-1 5:22:29 Delta Etot -0.0306609320061
+T00 ERR ...
+T00 ERR ... 2023-9-1 5:22:29 Iteration 5 of 100
+T00 ERR ... 2023-9-1 5:22:29 Total Energy -40.2290565164
+T00 ERR ... 2023-9-1 5:22:29 DIIs error 0.0312032228138
+T00 ERR ... 2023-9-1 5:22:29 Delta Etot 0.000107901128757
+T00 ERR ...
+T00 ERR ... 2023-9-1 5:22:29 Iteration 6 of 100
+T00 ERR ... 2023-9-1 5:22:29 Total Energy -40.2314078768
+T00 ERR ... 2023-9-1 5:22:29 DIIs error 0.000319032567245
+T00 ERR ... 2023-9-1 5:22:29 Delta Etot -0.00235136040772
+T00 ERR ...
+T00 ERR ... 2023-9-1 5:22:29 Iteration 7 of 100
+T00 ERR ... 2023-9-1 5:22:29 Total Energy -40.2314081318
+T00 ERR ... 2023-9-1 5:22:29 DIIs error 2.06134471949e-05
+T00 ERR ... 2023-9-1 5:22:29 Delta Etot -2.54969258151e-07
+T00 ERR ...
+T00 ERR ... 2023-9-1 5:22:29 Iteration 8 of 100
+T00 ERR ... 2023-9-1 5:22:29 Total Energy -40.2314081321
+T00 ERR ... 2023-9-1 5:22:29 DIIs error 1.08375740238e-05
+T00 ERR ... 2023-9-1 5:22:29 Delta Etot -2.48569165251e-10
+T00 ERR ...
+T00 ERR ... 2023-9-1 5:22:29 Iteration 9 of 100
+T00 ERR ... 2023-9-1 5:22:29 Total Energy -40.2314081325
+T00 ERR ... 2023-9-1 5:22:29 DIIs error 3.25965789253e-06
+T00 ERR ... 2023-9-1 5:22:29 Delta Etot -3.98777899591e-10
+T00 ERR ...
+T00 ERR ... 2023-9-1 5:22:29 Iteration 10 of 100
+T00 ERR ... 2023-9-1 5:22:30 Total Energy -40.2314081325
+T00 ERR ... 2023-9-1 5:22:30 DIIs error 8.88688251585e-07
+T00 ERR ... 2023-9-1 5:22:30 Delta Etot -3.90798504668e-11
+T00 ERR ...
+T00 ERR ... 2023-9-1 5:22:30 Iteration 11 of 100
+T00 ERR ... 2023-9-1 5:22:30 Total Energy -40.2314081325
+T00 ERR ... 2023-9-1 5:22:30 DIIs error 1.37597920877e-09
+T00 ERR ... 2023-9-1 5:22:30 Delta Etot -2.87769807983e-12
+T00 ERR ... 2023-9-1 5:22:30 Total Energy has converged to -2.87769808e-12[Ha] after 11 iterations. DIIS error is converged up to 1.37597921e-09
+T00 ERR ... 2023-9-1 5:22:30 Final Single Point Energy -40.2314081325 Ha
+T00 ERR ... 2023-9-1 5:22:30 Final Local Exc contribution -5.18429843973 Ha
+T00 ERR ... 2023-9-1 5:22:30 Final Non Local Ex contribution -1.63926687355 Ha
 T00 ERR ...   Orbital energies:
 T00 ERR ...   index occupation energy(Hartree)
 T00 ERR ...      0      2   -10.1479923570
@@ -14196,17 +14196,17 @@ <h2>QMMM calculations<a class="headerlink" href="#QMMM-calculations" title="Perm
 T00 ERR ...     14      0   +1.0901107966
 T00 ERR ...     15      0   +1.0920241228
 T00 ERR ...     16      0   +1.7120593565
-T00 ERR ... 2023-8-25 5:24:40 Electric Dipole is[e*bohr]:
+T00 ERR ... 2023-9-1 5:22:30 Electric Dipole is[e*bohr]:
                  dx=0.0150025182632
                  dy=0.0336860379671
                  dz=-0.0134526153688
 T00 ERR ... Writing result to temp.orb
-T00 ERR ... 2023-8-25 5:24:40 DFT calculation took 2.77707779 seconds.
-T00 ERR ... 2023-8-25 5:24:40 RPA level range [0:16]
-T00 ERR ... 2023-8-25 5:24:40 GW  level range [0:16]
-T00 ERR ... 2023-8-25 5:24:40 BSE level range occ[0:4]  virt[5:16]
+T00 ERR ... 2023-9-1 5:22:30 DFT calculation took 2.646870154 seconds.
+T00 ERR ... 2023-9-1 5:22:30 RPA level range [0:16]
+T00 ERR ... 2023-9-1 5:22:30 GW  level range [0:16]
+T00 ERR ... 2023-9-1 5:22:30 BSE level range occ[0:4]  virt[5:16]
 T00 ERR ...  BSE type: full
-T00 ERR ... 2023-8-25 5:24:40 BSE Hamiltonian has size 120x120
+T00 ERR ... 2023-9-1 5:22:30 BSE Hamiltonian has size 120x120
 T00 ERR ...  BSE without Hqp offdiagonal elements
 T00 ERR ...  Running GW as: G0W0
 T00 ERR ...  qp_sc_limit [Hartree]: 1e-05
@@ -14221,26 +14221,26 @@ <h2>QMMM calculations<a class="headerlink" href="#QMMM-calculations" title="Perm
 T00 ERR ...  QP solver: grid
 T00 ERR ...  QP grid steps: 1001
 T00 ERR ...  QP grid spacing: 0.001
-T00 ERR ... 2023-8-25 5:24:40 Using 2 threads
-T00 ERR ... 2023-8-25 5:24:40 Using native Eigen implementation, no BLAS overload
-T00 ERR ... 2023-8-25 5:24:40 Molecule Coordinates [A]
+T00 ERR ... 2023-9-1 5:22:30 Using 2 threads
+T00 ERR ... 2023-9-1 5:22:30 Using native Eigen implementation, no BLAS overload
+T00 ERR ... 2023-9-1 5:22:30 Molecule Coordinates [A]
 T00 ERR ...     0    C   30.3000 1.2704 5.5205
 T00 ERR ...     1    H   31.2392 1.4802 6.0301
 T00 ERR ...     2    H   30.4910 0.6554 4.6433
 T00 ERR ...     3    H   29.8500 2.2100 5.2100
 T00 ERR ...     4    H   29.6200 0.7500 6.2000
-T00 ERR ... 2023-8-25 5:24:40 DFT data was created by xtp
-T00 ERR ... 2023-8-25 5:24:40 Loaded DFT Basis Set 3-21G
-T00 ERR ... 2023-8-25 5:24:40 Filled DFT Basis of size 17
-T00 ERR ... 2023-8-25 5:24:40 Loaded Auxbasis Set aux-def2-svp
-T00 ERR ... 2023-8-25 5:24:40 Filled Auxbasis of size 104
-T00 ERR ... 2023-8-25 5:24:40 Calculating Mmn_beta (3-center-repulsion x orbitals)
-T00 ERR ... 2023-8-25 5:24:40 Calculated Mmn_beta (3-center-repulsion x orbitals)
-T00 ERR ... 2023-8-25 5:24:40 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH
-T00 ERR ... 2023-8-25 5:24:41 Set hybrid exchange factor: 0.25
-T00 ERR ... 2023-8-25 5:24:41 Calculated exchange-correlation expectation values
-T00 ERR ... 2023-8-25 5:24:41 Calculated Hartree exchange contribution
-T00 ERR ... 2023-8-25 5:24:41 Scissor shifting DFT energies by: 0 Hrt
+T00 ERR ... 2023-9-1 5:22:30 DFT data was created by xtp
+T00 ERR ... 2023-9-1 5:22:30 Loaded DFT Basis Set 3-21G
+T00 ERR ... 2023-9-1 5:22:30 Filled DFT Basis of size 17
+T00 ERR ... 2023-9-1 5:22:30 Loaded Auxbasis Set aux-def2-svp
+T00 ERR ... 2023-9-1 5:22:30 Filled Auxbasis of size 104
+T00 ERR ... 2023-9-1 5:22:30 Calculating Mmn_beta (3-center-repulsion x orbitals)
+T00 ERR ... 2023-9-1 5:22:30 Calculated Mmn_beta (3-center-repulsion x orbitals)
+T00 ERR ... 2023-9-1 5:22:30 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH
+T00 ERR ... 2023-9-1 5:22:30 Set hybrid exchange factor: 0.25
+T00 ERR ... 2023-9-1 5:22:30 Calculated exchange-correlation expectation values
+T00 ERR ... 2023-9-1 5:22:30 Calculated Hartree exchange contribution
+T00 ERR ... 2023-9-1 5:22:30 Scissor shifting DFT energies by: 0 Hrt
 T00 ERR ...   ====== Perturbative quasiparticle energies (Hartree) ======
 T00 ERR ...    DeltaHLGap = +0.215481 Hartree
 T00 ERR ...   Level =    0 DFT = -10.1480 VXC = -1.7031 S-X = -2.6689 S-C = +0.5631 GWA = -10.5506
@@ -14260,8 +14260,8 @@ <h2>QMMM calculations<a class="headerlink" href="#QMMM-calculations" title="Perm
 T00 ERR ...   Level =   14 DFT = +1.0901 VXC = -0.3954 S-X = -0.1271 S-C = -0.1730 GWA = +1.1855
 T00 ERR ...   Level =   15 DFT = +1.0920 VXC = -0.3947 S-X = -0.1268 S-C = -0.1728 GWA = +1.1871
 T00 ERR ...   Level =   16 DFT = +1.7121 VXC = -0.3559 S-X = -0.1045 S-C = -0.0297 GWA = +1.9338
-T00 ERR ... 2023-8-25 5:24:41 Calculated offdiagonal part of Sigma
-T00 ERR ... 2023-8-25 5:24:41 Full quasiparticle Hamiltonian
+T00 ERR ... 2023-9-1 5:22:30 Calculated offdiagonal part of Sigma
+T00 ERR ... 2023-9-1 5:22:30 Full quasiparticle Hamiltonian
 T00 ERR ...   ====== Diagonalized quasiparticle energies (Hartree) ======
 T00 ERR ...   Level =    0 PQP = -10.550643 DQP = -10.550828
 T00 ERR ...   Level =    1 PQP = -0.824156 DQP = -0.824587
@@ -14280,23 +14280,23 @@ <h2>QMMM calculations<a class="headerlink" href="#QMMM-calculations" title="Perm
 T00 ERR ...   Level =   14 PQP = +1.185456 DQP = +1.191534
 T00 ERR ...   Level =   15 PQP = +1.187121 DQP = +1.289775
 T00 ERR ...   Level =   16 PQP = +1.933756 DQP = +1.947586
-T00 ERR ... 2023-8-25 5:24:41 Diagonalized QP Hamiltonian
-T00 ERR ... 2023-8-25 5:24:41 GW calculation took 0.221636991 seconds.
-T00 ERR ... 2023-8-25 5:24:41 Setup Full triplet hamiltonian
-T00 ERR ... 2023-8-25 5:24:41 Davidson Solver using 2 threads.
-T00 ERR ... 2023-8-25 5:24:41 Tolerance : 0.0001
-T00 ERR ... 2023-8-25 5:24:41 DPR Correction
-T00 ERR ... 2023-8-25 5:24:41 Matrix size : 120x120
-T00 ERR ... 2023-8-25 5:24:41 iter      Search Space    Norm
-T00 ERR ... 2023-8-25 5:24:41    0           20          1.28e-01         0.00% converged
-T00 ERR ... 2023-8-25 5:24:41    1           35          1.43e-02         0.00% converged
-T00 ERR ... 2023-8-25 5:24:41    2           50          8.71e-04        10.00% converged
-T00 ERR ... 2023-8-25 5:24:41    3           62          2.86e-05        100.00% converged
-T00 ERR ... 2023-8-25 5:24:41 Davidson converged after 3 iterations.
-T00 ERR ... 2023-8-25 5:24:41-----------------------------------
-T00 ERR ... 2023-8-25 5:24:41- Davidson ran for 0.011820922secs.
-T00 ERR ... 2023-8-25 5:24:41-----------------------------------
-T00 ERR ... 2023-8-25 5:24:41 Solved BSE for triplets
+T00 ERR ... 2023-9-1 5:22:30 Diagonalized QP Hamiltonian
+T00 ERR ... 2023-9-1 5:22:30 GW calculation took 0.191342724 seconds.
+T00 ERR ... 2023-9-1 5:22:30 Setup Full triplet hamiltonian
+T00 ERR ... 2023-9-1 5:22:30 Davidson Solver using 2 threads.
+T00 ERR ... 2023-9-1 5:22:30 Tolerance : 0.0001
+T00 ERR ... 2023-9-1 5:22:30 DPR Correction
+T00 ERR ... 2023-9-1 5:22:30 Matrix size : 120x120
+T00 ERR ... 2023-9-1 5:22:30 iter       Search Space    Norm
+T00 ERR ... 2023-9-1 5:22:30    0           20   1.28e-01         0.00% converged
+T00 ERR ... 2023-9-1 5:22:30    1           35   1.43e-02         0.00% converged
+T00 ERR ... 2023-9-1 5:22:30    2           50   8.71e-04        10.00% converged
+T00 ERR ... 2023-9-1 5:22:30    3           62   2.86e-05        100.00% converged
+T00 ERR ... 2023-9-1 5:22:30 Davidson converged after 3 iterations.
+T00 ERR ... 2023-9-1 5:22:30-----------------------------------
+T00 ERR ... 2023-9-1 5:22:30- Davidson ran for 0.012654215secs.
+T00 ERR ... 2023-9-1 5:22:30-----------------------------------
+T00 ERR ... 2023-9-1 5:22:30 Solved BSE for triplets
 T00 ERR ...   ====== triplet energies (eV) ======
 T00 ERR ...   T =    1 Omega = +11.603127102382 eV  lamdba = +106.87 nm &lt;FT&gt; = +22.8275 &lt;K_d&gt; = -11.2244
 T00 ERR ...
@@ -14306,7 +14306,7 @@ <h2>QMMM calculations<a class="headerlink" href="#QMMM-calculations" title="Perm
 T00 ERR ...
 T00 ERR ...   T =    4 Omega = +11.874668606378 eV  lamdba = +104.42 nm &lt;FT&gt; = +22.4735 &lt;K_d&gt; = -10.5988
 T00 ERR ...
-T00 ERR ...   T =    5 Omega = +13.667861989887 eV  lamdba = +90.72 nm &lt;FT&gt; = +22.2529 &lt;K_d&gt; = -8.5851
+T00 ERR ...   T =    5 Omega = +13.667861989886 eV  lamdba = +90.72 nm &lt;FT&gt; = +22.2529 &lt;K_d&gt; = -8.5851
 T00 ERR ...
 T00 ERR ...   T =    6 Omega = +13.763161924050 eV  lamdba = +90.10 nm &lt;FT&gt; = +22.3021 &lt;K_d&gt; = -8.5389
 T00 ERR ...
@@ -14315,28 +14315,28 @@ <h2>QMMM calculations<a class="headerlink" href="#QMMM-calculations" title="Perm
 T00 ERR ...   T =    8 Omega = +14.135966276687 eV  lamdba = +87.72 nm &lt;FT&gt; = +22.7404 &lt;K_d&gt; = -8.6044
 T00 ERR ...            HOMO-0   -&gt; LUMO+1    : 72.1%
 T00 ERR ...
-T00 ERR ...   T =    9 Omega = +14.222665296472 eV  lamdba = +87.18 nm &lt;FT&gt; = +22.8412 &lt;K_d&gt; = -8.6185
+T00 ERR ...   T =    9 Omega = +14.222665296471 eV  lamdba = +87.18 nm &lt;FT&gt; = +22.8412 &lt;K_d&gt; = -8.6185
 T00 ERR ...
 T00 ERR ...   T =   10 Omega = +14.366470176068 eV  lamdba = +86.31 nm &lt;FT&gt; = +22.8589 &lt;K_d&gt; = -8.4924
 T00 ERR ...            HOMO-2   -&gt; LUMO+2    : 61.4%
 T00 ERR ...
-T00 ERR ... 2023-8-25 5:24:41 Setup Full singlet hamiltonian
-T00 ERR ... 2023-8-25 5:24:41 Davidson Solver using 2 threads.
-T00 ERR ... 2023-8-25 5:24:41 Tolerance : 0.0001
-T00 ERR ... 2023-8-25 5:24:41 DPR Correction
-T00 ERR ... 2023-8-25 5:24:41 Matrix size : 120x120
-T00 ERR ... 2023-8-25 5:24:41 iter      Search Space    Norm
-T00 ERR ... 2023-8-25 5:24:41    0           20          1.28e-01         0.00% converged
-T00 ERR ... 2023-8-25 5:24:41    1           35          1.29e-02         0.00% converged
-T00 ERR ... 2023-8-25 5:24:41    2           50          9.31e-04        40.00% converged
-T00 ERR ... 2023-8-25 5:24:41    3           61          3.33e-05        100.00% converged
-T00 ERR ... 2023-8-25 5:24:41 Davidson converged after 3 iterations.
-T00 ERR ... 2023-8-25 5:24:41-----------------------------------
-T00 ERR ... 2023-8-25 5:24:41- Davidson ran for 0.013038135secs.
-T00 ERR ... 2023-8-25 5:24:41-----------------------------------
-T00 ERR ... 2023-8-25 5:24:41 Solved BSE for singlets
+T00 ERR ... 2023-9-1 5:22:30 Setup Full singlet hamiltonian
+T00 ERR ... 2023-9-1 5:22:30 Davidson Solver using 2 threads.
+T00 ERR ... 2023-9-1 5:22:30 Tolerance : 0.0001
+T00 ERR ... 2023-9-1 5:22:30 DPR Correction
+T00 ERR ... 2023-9-1 5:22:30 Matrix size : 120x120
+T00 ERR ... 2023-9-1 5:22:30 iter       Search Space    Norm
+T00 ERR ... 2023-9-1 5:22:30    0           20   1.28e-01         0.00% converged
+T00 ERR ... 2023-9-1 5:22:30    1           35   1.29e-02         0.00% converged
+T00 ERR ... 2023-9-1 5:22:30    2           50   9.31e-04        40.00% converged
+T00 ERR ... 2023-9-1 5:22:30    3           61   3.33e-05        100.00% converged
+T00 ERR ... 2023-9-1 5:22:30 Davidson converged after 3 iterations.
+T00 ERR ... 2023-9-1 5:22:30-----------------------------------
+T00 ERR ... 2023-9-1 5:22:30- Davidson ran for 0.01757992secs.
+T00 ERR ... 2023-9-1 5:22:30-----------------------------------
+T00 ERR ... 2023-9-1 5:22:30 Solved BSE for singlets
 T00 ERR ...   ====== singlet energies (eV) ======
-T00 ERR ...   S =    1 Omega = +13.844365793552 eV  lamdba = +89.57 nm &lt;FT&gt; = +21.2221 &lt;K_x&gt; = +0.9871 &lt;K_d&gt; = -8.3648
+T00 ERR ...   S =    1 Omega = +13.844365793551 eV  lamdba = +89.57 nm &lt;FT&gt; = +21.2221 &lt;K_x&gt; = +0.9871 &lt;K_d&gt; = -8.3648
 T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.5242 dy = +0.4325 dz = -0.3380 |d|^2 = +0.5761 f = +0.1954
 T00 ERR ...            HOMO-0   -&gt; LUMO+0    : 98.8%
 T00 ERR ...
@@ -14344,7 +14344,7 @@ <h2>QMMM calculations<a class="headerlink" href="#QMMM-calculations" title="Perm
 T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.2211 dy = +0.6235 dz = +0.4776 |d|^2 = +0.6657 f = +0.2268
 T00 ERR ...            HOMO-1   -&gt; LUMO+0    : 97.1%
 T00 ERR ...
-T00 ERR ...   S =    3 Omega = +13.962496962032 eV  lamdba = +88.81 nm &lt;FT&gt; = +21.3521 &lt;K_x&gt; = +1.1752 &lt;K_d&gt; = -8.5648
+T00 ERR ...   S =    3 Omega = +13.962496962031 eV  lamdba = +88.81 nm &lt;FT&gt; = +21.3521 &lt;K_x&gt; = +1.1752 &lt;K_d&gt; = -8.5648
 T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.6219 dy = -0.2945 dz = +0.6416 |d|^2 = +0.8850 f = +0.3027
 T00 ERR ...            HOMO-2   -&gt; LUMO+0    : 97.5%
 T00 ERR ...
@@ -14353,63 +14353,63 @@ <h2>QMMM calculations<a class="headerlink" href="#QMMM-calculations" title="Perm
 T00 ERR ...            HOMO-0   -&gt; LUMO+1    : 75.2%
 T00 ERR ...
 T00 ERR ...   S =    5 Omega = +14.601670280806 eV  lamdba = +84.92 nm &lt;FT&gt; = +22.7896 &lt;K_x&gt; = +0.3120 &lt;K_d&gt; = -8.5000
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0473 dy = -0.1157 dz = -0.1954 |d|^2 = +0.0538 f = +0.0192
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0473 dy = +0.1157 dz = +0.1954 |d|^2 = +0.0538 f = +0.0192
 T00 ERR ...            HOMO-1   -&gt; LUMO+1    : 58.5%
 T00 ERR ...
 T00 ERR ...   S =    6 Omega = +14.633252657788 eV  lamdba = +84.74 nm &lt;FT&gt; = +22.8438 &lt;K_x&gt; = +0.2777 &lt;K_d&gt; = -8.4882
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1132 dy = +0.0127 dz = -0.0868 |d|^2 = +0.0205 f = +0.0073
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1132 dy = -0.0127 dz = +0.0868 |d|^2 = +0.0205 f = +0.0073
 T00 ERR ...            HOMO-0   -&gt; LUMO+2    : 56.2%
 T00 ERR ...
 T00 ERR ...   S =    7 Omega = +14.987794406127 eV  lamdba = +82.73 nm &lt;FT&gt; = +22.8521 &lt;K_x&gt; = +0.7062 &lt;K_d&gt; = -8.5705
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0528 dy = -0.0773 dz = -0.0688 |d|^2 = +0.0135 f = +0.0050
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0528 dy = +0.0773 dz = +0.0688 |d|^2 = +0.0135 f = +0.0050
 T00 ERR ...
 T00 ERR ...   S =    8 Omega = +15.009516911839 eV  lamdba = +82.61 nm &lt;FT&gt; = +22.8976 &lt;K_x&gt; = +0.6730 &lt;K_d&gt; = -8.5611
 T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0278 dy = +0.0470 dz = -0.0334 |d|^2 = +0.0041 f = +0.0015
 T00 ERR ...            HOMO-2   -&gt; LUMO+3    : 66.9%
 T00 ERR ...
 T00 ERR ...   S =    9 Omega = +16.000038454809 eV  lamdba = +77.50 nm &lt;FT&gt; = +23.1718 &lt;K_x&gt; = +2.1983 &lt;K_d&gt; = -9.3700
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.9151 dy = +0.8760 dz = -0.5650 |d|^2 = +1.9241 f = +0.7542
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.9151 dy = -0.8760 dz = +0.5650 |d|^2 = +1.9241 f = +0.7542
 T00 ERR ...            HOMO-2   -&gt; LUMO+1    : 59.0%
 T00 ERR ...
 T00 ERR ...   S =   10 Omega = +16.031040524095 eV  lamdba = +77.35 nm &lt;FT&gt; = +23.2236 &lt;K_x&gt; = +2.2792 &lt;K_d&gt; = -9.4717
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.4309 dy = -1.0685 dz = -0.8476 |d|^2 = +2.0457 f = +0.8035
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.4309 dy = +1.0685 dz = +0.8476 |d|^2 = +2.0457 f = +0.8035
 T00 ERR ...
-T00 ERR ... 2023-8-25 5:24:41 BSE calculation took 0.028452394 seconds.
-T00 ERR ... 2023-8-25 5:24:41 GWBSE calculation finished
+T00 ERR ... 2023-9-1 5:22:30 BSE calculation took 0.03388754 seconds.
+T00 ERR ... 2023-9-1 5:22:30 GWBSE calculation finished
 T00 ERR ... Next State is: s1
-T00 ERR ... 2023-8-25 5:24:41 Evaluating polarregion 1
-T00 ERR ... 2023-8-25 5:24:41 Evaluating interaction between polarregion 1 and qmregion 0
+T00 ERR ... 2023-9-1 5:22:30 Evaluating polarregion 1
+T00 ERR ... 2023-9-1 5:22:30 Evaluating interaction between polarregion 1 and qmregion 0
 T00 ERR ... Next State is: s1
-T00 ERR ... 2023-8-25 5:24:41 Evaluating interaction between polarregion 1 and staticregion 2
-T00 ERR ... 2023-8-25 5:24:41 Starting Solving for classical polarization with 1380 degrees of freedom.
-T00 ERR ... 2023-8-25 5:24:41 CG: #iterations: 5, estimated error: 3.94306387928e-05
+T00 ERR ... 2023-9-1 5:22:30 Evaluating interaction between polarregion 1 and staticregion 2
+T00 ERR ... 2023-9-1 5:22:30 Starting Solving for classical polarization with 1380 degrees of freedom.
+T00 ERR ... 2023-9-1 5:22:31 CG: #iterations: 5, estimated error: 3.94306387928e-05
 T00 ERR ...   Total static energy [hrt]= 0.0009102654542
 T00 ERR ...   Total polar energy [hrt]= 0.0006914774473
 T00 ERR ...  Total energy [hrt]= 0.001601742901
-T00 ERR ... 2023-8-25 5:24:41 Evaluating staticregion 2
-T00 ERR ... 2023-8-25 5:24:41 Writing checkpoint to checkpoint_iter_3.hdf5
+T00 ERR ... 2023-9-1 5:22:31 Evaluating staticregion 2
+T00 ERR ... 2023-9-1 5:22:31 Writing checkpoint to checkpoint_iter_3.hdf5
 T00 ERR ...  Region:qmregion 0 is not converged deltaE=0.0003293138318 RMS Dmat=0.01422268073 MaxDmat=0.07846303153
-T00 ERR ... 2023-8-25 5:24:41 Region:polarregion 1 is not converged deltaE=0.000159912238
-T00 ERR ... 2023-8-25 5:24:41 --Total Energy all regions -39.72103533
-T00 ERR ... 2023-8-25 5:24:41 --Inter Region SCF Iteration 4 of 50
-T00 ERR ... 2023-8-25 5:24:41 Evaluating qmregion 0
-T00 ERR ... 2023-8-25 5:24:41 Evaluating interaction between qmregion 0 and polarregion 1
-T00 ERR ... 2023-8-25 5:24:41 Evaluating interaction between qmregion 0 and staticregion 2
+T00 ERR ... 2023-9-1 5:22:31 Region:polarregion 1 is not converged deltaE=0.000159912238
+T00 ERR ... 2023-9-1 5:22:31 --Total Energy all regions -39.72103533
+T00 ERR ... 2023-9-1 5:22:31 --Inter Region SCF Iteration 4 of 50
+T00 ERR ... 2023-9-1 5:22:31 Evaluating qmregion 0
+T00 ERR ... 2023-9-1 5:22:31 Evaluating interaction between qmregion 0 and polarregion 1
+T00 ERR ... 2023-9-1 5:22:31 Evaluating interaction between qmregion 0 and staticregion 2
 T00 ERR ... Running DFT calculation
-T00 ERR ... 2023-8-25 5:24:41 Using 2 threads
-T00 ERR ... 2023-8-25 5:24:41 Using native Eigen implementation, no BLAS overload
+T00 ERR ... 2023-9-1 5:22:31 Using 2 threads
+T00 ERR ... 2023-9-1 5:22:31 Using native Eigen implementation, no BLAS overload
 T00 ERR ...  Molecule Coordinates [A]
 T00 ERR ...   C   +30.3000 +1.2704 +5.5205
 T00 ERR ...   H   +31.2392 +1.4802 +6.0301
 T00 ERR ...   H   +30.4910 +0.6554 +4.6433
 T00 ERR ...   H   +29.8500 +2.2100 +5.2100
 T00 ERR ...   H   +29.6200 +0.7500 +6.2000
-T00 ERR ... 2023-8-25 5:24:41 Loaded DFT Basis Set 3-21G with 17 functions
-T00 ERR ... 2023-8-25 5:24:41 Loaded AUX Basis Set aux-def2-svp with 104 functions
-T00 ERR ... 2023-8-25 5:24:41 Total number of electrons: 10
-T00 ERR ... 2023-8-25 5:24:41 Smallest value of AOOverlap matrix is 0.03364074275
-T00 ERR ... 2023-8-25 5:24:41 Removed 0 basisfunction from inverse overlap matrix
-T00 ERR ... 2023-8-25 5:24:41 Convergence Options:
+T00 ERR ... 2023-9-1 5:22:31 Loaded DFT Basis Set 3-21G with 17 functions
+T00 ERR ... 2023-9-1 5:22:31 Loaded AUX Basis Set aux-def2-svp with 104 functions
+T00 ERR ... 2023-9-1 5:22:31 Total number of electrons: 10
+T00 ERR ... 2023-9-1 5:22:31 Smallest value of AOOverlap matrix is 0.03364074275
+T00 ERR ... 2023-9-1 5:22:31 Removed 0 basisfunction from inverse overlap matrix
+T00 ERR ... 2023-9-1 5:22:31 Convergence Options:
 T00 ERR ...              Delta E [Ha]: 1e-07
 T00 ERR ...              DIIS max error: 1e-07
 T00 ERR ...              DIIS histlength: 20
@@ -14419,10 +14419,10 @@ <h2>QMMM calculations<a class="headerlink" href="#QMMM-calculations" title="Perm
 T00 ERR ...              Levelshift[Ha]: 0
 T00 ERR ...              Levelshift end: 0.2
 T00 ERR ...              Mixing Parameter alpha: 0.7
-T00 ERR ... 2023-8-25 5:24:41 Setup invariant parts of Electron Repulsion integrals
-T00 ERR ... 2023-8-25 5:24:41 Constructed independent particle hamiltonian
-T00 ERR ... 2023-8-25 5:24:41 Nuclear Repulsion Energy is 13.4434088
-T00 ERR ... 2023-8-25 5:24:41 1350 External sites
+T00 ERR ... 2023-9-1 5:22:31 Setup invariant parts of Electron Repulsion integrals
+T00 ERR ... 2023-9-1 5:22:31 Constructed independent particle hamiltonian
+T00 ERR ... 2023-9-1 5:22:31 Nuclear Repulsion Energy is 13.4434088
+T00 ERR ... 2023-9-1 5:22:31 1350 External sites
 T00 ERR ...  Name      Coordinates[a0]     charge[e]         dipole[e*a0]
 T00 ERR ...   C   +63.8902 +7.9543 +11.0171   -0.3282   +0.0084 +0.0002 -0.0060
 T00 ERR ...   H   +62.3892 +6.5470 +10.9796   +0.0824   +0.0087 +0.0017 +0.0002
@@ -14476,78 +14476,78 @@ <h2>QMMM calculations<a class="headerlink" href="#QMMM-calculations" title="Perm
 T00 ERR ...   H   +63.3627 +17.1020 +18.3492   +0.0819   -0.0013 -0.0005 +0.0014
 T00 ERR ...               ... (1300 sites not displayed)
 
-T00 ERR ... 2023-8-25 5:24:41 Filled DFT external multipole potential matrix
-T00 ERR ... 2023-8-25 5:24:41 Nuclei-external site interaction energy 0.0204347161
-T00 ERR ... 2023-8-25 5:24:41 Using hybrid functional with alpha=0.25
-T00 ERR ... 2023-8-25 5:24:42 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH
-T00 ERR ... 2023-8-25 5:24:42 Setup Initial Guess using: atom
-T00 ERR ... 2023-8-25 5:24:42 Calculating atom density for Cadding at
+T00 ERR ... 2023-9-1 5:22:31 Filled DFT external multipole potential matrix
+T00 ERR ... 2023-9-1 5:22:31 Nuclei-external site interaction energy 0.0204347161
+T00 ERR ... 2023-9-1 5:22:31 Using hybrid functional with alpha=0.25
+T00 ERR ... 2023-9-1 5:22:31 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH
+T00 ERR ... 2023-9-1 5:22:31 Setup Initial Guess using: atom
+T00 ERR ... 2023-9-1 5:22:31 Calculating atom density for Cadding at
  position
 
-T00 ERR ... 2023-8-25 5:24:43 Calculating atom density for Hadding at
+T00 ERR ... 2023-9-1 5:22:32 Calculating atom density for Hadding at
  position
 
-T00 ERR ... 2023-8-25 5:24:43 STARTING SCF cycle
+T00 ERR ... 2023-9-1 5:22:32 STARTING SCF cycle
 T00 ERR ...  --------------------------------------------------------------------------
 T00 ERR ...
-T00 ERR ... 2023-8-25 5:24:43 Iteration 1 of 100
-T00 ERR ... 2023-8-25 5:24:43 Total Energy -40.1458598207
-T00 ERR ... 2023-8-25 5:24:43 DIIs error 0.219656742681
-T00 ERR ... 2023-8-25 5:24:43 Delta Etot 0
-T00 ERR ...
-T00 ERR ... 2023-8-25 5:24:43 Iteration 2 of 100
-T00 ERR ... 2023-8-25 5:24:43 Total Energy -40.18177831
-T00 ERR ... 2023-8-25 5:24:43 DIIs error 0.128764129509
-T00 ERR ... 2023-8-25 5:24:43 Delta Etot -0.0359184893321
-T00 ERR ...
-T00 ERR ... 2023-8-25 5:24:43 Iteration 3 of 100
-T00 ERR ... 2023-8-25 5:24:43 Total Energy -40.1982525566
-T00 ERR ... 2023-8-25 5:24:43 DIIs error 0.0793380371981
-T00 ERR ... 2023-8-25 5:24:43 Delta Etot -0.0164742465678
-T00 ERR ...
-T00 ERR ... 2023-8-25 5:24:43 Iteration 4 of 100
-T00 ERR ... 2023-8-25 5:24:43 Total Energy -40.2289133259
-T00 ERR ... 2023-8-25 5:24:43 DIIs error 0.0296216588801
-T00 ERR ... 2023-8-25 5:24:43 Delta Etot -0.0306607692472
-T00 ERR ...
-T00 ERR ... 2023-8-25 5:24:43 Iteration 5 of 100
-T00 ERR ... 2023-8-25 5:24:43 Total Energy -40.2288054327
-T00 ERR ... 2023-8-25 5:24:43 DIIs error 0.0312016728405
-T00 ERR ... 2023-8-25 5:24:43 Delta Etot 0.000107893193814
-T00 ERR ...
-T00 ERR ... 2023-8-25 5:24:43 Iteration 6 of 100
-T00 ERR ... 2023-8-25 5:24:43 Total Energy -40.2311567742
-T00 ERR ... 2023-8-25 5:24:43 DIIs error 0.000318998771107
-T00 ERR ... 2023-8-25 5:24:43 Delta Etot -0.00235134156109
-T00 ERR ...
-T00 ERR ... 2023-8-25 5:24:43 Iteration 7 of 100
-T00 ERR ... 2023-8-25 5:24:44 Total Energy -40.2311570292
-T00 ERR ... 2023-8-25 5:24:44 DIIs error 2.05176369376e-05
-T00 ERR ... 2023-8-25 5:24:44 Delta Etot -2.54942136735e-07
-T00 ERR ...
-T00 ERR ... 2023-8-25 5:24:44 Iteration 8 of 100
-T00 ERR ... 2023-8-25 5:24:44 Total Energy -40.2311570294
-T00 ERR ... 2023-8-25 5:24:44 DIIs error 1.08288602045e-05
-T00 ERR ... 2023-8-25 5:24:44 Delta Etot -2.45684361744e-10
-T00 ERR ...
-T00 ERR ... 2023-8-25 5:24:44 Iteration 9 of 100
-T00 ERR ... 2023-8-25 5:24:44 Total Energy -40.2311570298
-T00 ERR ... 2023-8-25 5:24:44 DIIs error 3.38123568481e-06
-T00 ERR ... 2023-8-25 5:24:44 Delta Etot -3.93576726765e-10
-T00 ERR ...
-T00 ERR ... 2023-8-25 5:24:44 Iteration 10 of 100
-T00 ERR ... 2023-8-25 5:24:44 Total Energy -40.2311570298
-T00 ERR ... 2023-8-25 5:24:44 DIIs error 9.01558761247e-07
-T00 ERR ... 2023-8-25 5:24:44 Delta Etot -4.23483470513e-11
-T00 ERR ...
-T00 ERR ... 2023-8-25 5:24:44 Iteration 11 of 100
-T00 ERR ... 2023-8-25 5:24:44 Total Energy -40.2311570298
-T00 ERR ... 2023-8-25 5:24:44 DIIs error 1.37147852244e-09
-T00 ERR ... 2023-8-25 5:24:44 Delta Etot -2.94164692605e-12
-T00 ERR ... 2023-8-25 5:24:44 Total Energy has converged to -2.94164693e-12[Ha] after 11 iterations. DIIS error is converged up to 1.37147852e-09
-T00 ERR ... 2023-8-25 5:24:44 Final Single Point Energy -40.2311570298 Ha
-T00 ERR ... 2023-8-25 5:24:44 Final Local Exc contribution -5.1842972773 Ha
-T00 ERR ... 2023-8-25 5:24:44 Final Non Local Ex contribution -1.63926650414 Ha
+T00 ERR ... 2023-9-1 5:22:32 Iteration 1 of 100
+T00 ERR ... 2023-9-1 5:22:32 Total Energy -40.1458598207
+T00 ERR ... 2023-9-1 5:22:32 DIIs error 0.219656742681
+T00 ERR ... 2023-9-1 5:22:32 Delta Etot 0
+T00 ERR ...
+T00 ERR ... 2023-9-1 5:22:32 Iteration 2 of 100
+T00 ERR ... 2023-9-1 5:22:32 Total Energy -40.18177831
+T00 ERR ... 2023-9-1 5:22:32 DIIs error 0.128764129509
+T00 ERR ... 2023-9-1 5:22:32 Delta Etot -0.035918489332
+T00 ERR ...
+T00 ERR ... 2023-9-1 5:22:32 Iteration 3 of 100
+T00 ERR ... 2023-9-1 5:22:32 Total Energy -40.1982525566
+T00 ERR ... 2023-9-1 5:22:32 DIIs error 0.0793380371981
+T00 ERR ... 2023-9-1 5:22:32 Delta Etot -0.0164742465678
+T00 ERR ...
+T00 ERR ... 2023-9-1 5:22:32 Iteration 4 of 100
+T00 ERR ... 2023-9-1 5:22:32 Total Energy -40.2289133259
+T00 ERR ... 2023-9-1 5:22:32 DIIs error 0.0296216588801
+T00 ERR ... 2023-9-1 5:22:32 Delta Etot -0.0306607692472
+T00 ERR ...
+T00 ERR ... 2023-9-1 5:22:32 Iteration 5 of 100
+T00 ERR ... 2023-9-1 5:22:33 Total Energy -40.2288054327
+T00 ERR ... 2023-9-1 5:22:33 DIIs error 0.0312016728405
+T00 ERR ... 2023-9-1 5:22:33 Delta Etot 0.000107893193857
+T00 ERR ...
+T00 ERR ... 2023-9-1 5:22:33 Iteration 6 of 100
+T00 ERR ... 2023-9-1 5:22:33 Total Energy -40.2311567742
+T00 ERR ... 2023-9-1 5:22:33 DIIs error 0.00031899877114
+T00 ERR ... 2023-9-1 5:22:33 Delta Etot -0.00235134156112
+T00 ERR ...
+T00 ERR ... 2023-9-1 5:22:33 Iteration 7 of 100
+T00 ERR ... 2023-9-1 5:22:33 Total Energy -40.2311570292
+T00 ERR ... 2023-9-1 5:22:33 DIIs error 2.05176369434e-05
+T00 ERR ... 2023-9-1 5:22:33 Delta Etot -2.54942165157e-07
+T00 ERR ...
+T00 ERR ... 2023-9-1 5:22:33 Iteration 8 of 100
+T00 ERR ... 2023-9-1 5:22:33 Total Energy -40.2311570294
+T00 ERR ... 2023-9-1 5:22:33 DIIs error 1.08288602138e-05
+T00 ERR ... 2023-9-1 5:22:33 Delta Etot -2.45726994308e-10
+T00 ERR ...
+T00 ERR ... 2023-9-1 5:22:33 Iteration 9 of 100
+T00 ERR ... 2023-9-1 5:22:33 Total Energy -40.2311570298
+T00 ERR ... 2023-9-1 5:22:33 DIIs error 3.38123567332e-06
+T00 ERR ... 2023-9-1 5:22:33 Delta Etot -3.93605148474e-10
+T00 ERR ...
+T00 ERR ... 2023-9-1 5:22:33 Iteration 10 of 100
+T00 ERR ... 2023-9-1 5:22:33 Total Energy -40.2311570298
+T00 ERR ... 2023-9-1 5:22:33 DIIs error 9.01558781971e-07
+T00 ERR ... 2023-9-1 5:22:33 Delta Etot -4.22843982051e-11
+T00 ERR ...
+T00 ERR ... 2023-9-1 5:22:33 Iteration 11 of 100
+T00 ERR ... 2023-9-1 5:22:33 Total Energy -40.2311570298
+T00 ERR ... 2023-9-1 5:22:33 DIIs error 1.37147651491e-09
+T00 ERR ... 2023-9-1 5:22:33 Delta Etot -2.9487523534e-12
+T00 ERR ... 2023-9-1 5:22:33 Total Energy has converged to -2.94875235e-12[Ha] after 11 iterations. DIIS error is converged up to 1.37147651e-09
+T00 ERR ... 2023-9-1 5:22:33 Final Single Point Energy -40.2311570298 Ha
+T00 ERR ... 2023-9-1 5:22:33 Final Local Exc contribution -5.1842972773 Ha
+T00 ERR ... 2023-9-1 5:22:33 Final Non Local Ex contribution -1.63926650414 Ha
 T00 ERR ...   Orbital energies:
 T00 ERR ...   index occupation energy(Hartree)
 T00 ERR ...      0      2   -10.1479683078
@@ -14567,17 +14567,17 @@ <h2>QMMM calculations<a class="headerlink" href="#QMMM-calculations" title="Perm
 T00 ERR ...     14      0   +1.0902661920
 T00 ERR ...     15      0   +1.0920981492
 T00 ERR ...     16      0   +1.7120862101
-T00 ERR ... 2023-8-25 5:24:44 Electric Dipole is[e*bohr]:
+T00 ERR ... 2023-9-1 5:22:33 Electric Dipole is[e*bohr]:
                  dx=0.0171961071928
                  dy=0.0348517866199
-                 dz=-0.0139232613618
+                 dz=-0.0139232613617
 T00 ERR ... Writing result to temp.orb
-T00 ERR ... 2023-8-25 5:24:44 DFT calculation took 2.765879889 seconds.
-T00 ERR ... 2023-8-25 5:24:44 RPA level range [0:16]
-T00 ERR ... 2023-8-25 5:24:44 GW  level range [0:16]
-T00 ERR ... 2023-8-25 5:24:44 BSE level range occ[0:4]  virt[5:16]
+T00 ERR ... 2023-9-1 5:22:33 DFT calculation took 2.644983598 seconds.
+T00 ERR ... 2023-9-1 5:22:33 RPA level range [0:16]
+T00 ERR ... 2023-9-1 5:22:33 GW  level range [0:16]
+T00 ERR ... 2023-9-1 5:22:33 BSE level range occ[0:4]  virt[5:16]
 T00 ERR ...  BSE type: full
-T00 ERR ... 2023-8-25 5:24:44 BSE Hamiltonian has size 120x120
+T00 ERR ... 2023-9-1 5:22:33 BSE Hamiltonian has size 120x120
 T00 ERR ...  BSE without Hqp offdiagonal elements
 T00 ERR ...  Running GW as: G0W0
 T00 ERR ...  qp_sc_limit [Hartree]: 1e-05
@@ -14592,26 +14592,26 @@ <h2>QMMM calculations<a class="headerlink" href="#QMMM-calculations" title="Perm
 T00 ERR ...  QP solver: grid
 T00 ERR ...  QP grid steps: 1001
 T00 ERR ...  QP grid spacing: 0.001
-T00 ERR ... 2023-8-25 5:24:44 Using 2 threads
-T00 ERR ... 2023-8-25 5:24:44 Using native Eigen implementation, no BLAS overload
-T00 ERR ... 2023-8-25 5:24:44 Molecule Coordinates [A]
+T00 ERR ... 2023-9-1 5:22:33 Using 2 threads
+T00 ERR ... 2023-9-1 5:22:33 Using native Eigen implementation, no BLAS overload
+T00 ERR ... 2023-9-1 5:22:33 Molecule Coordinates [A]
 T00 ERR ...     0    C   30.3000 1.2704 5.5205
 T00 ERR ...     1    H   31.2392 1.4802 6.0301
 T00 ERR ...     2    H   30.4910 0.6554 4.6433
 T00 ERR ...     3    H   29.8500 2.2100 5.2100
 T00 ERR ...     4    H   29.6200 0.7500 6.2000
-T00 ERR ... 2023-8-25 5:24:44 DFT data was created by xtp
-T00 ERR ... 2023-8-25 5:24:44 Loaded DFT Basis Set 3-21G
-T00 ERR ... 2023-8-25 5:24:44 Filled DFT Basis of size 17
-T00 ERR ... 2023-8-25 5:24:44 Loaded Auxbasis Set aux-def2-svp
-T00 ERR ... 2023-8-25 5:24:44 Filled Auxbasis of size 104
-T00 ERR ... 2023-8-25 5:24:44 Calculating Mmn_beta (3-center-repulsion x orbitals)
-T00 ERR ... 2023-8-25 5:24:44 Calculated Mmn_beta (3-center-repulsion x orbitals)
-T00 ERR ... 2023-8-25 5:24:44 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH
-T00 ERR ... 2023-8-25 5:24:44 Set hybrid exchange factor: 0.25
-T00 ERR ... 2023-8-25 5:24:44 Calculated exchange-correlation expectation values
-T00 ERR ... 2023-8-25 5:24:44 Calculated Hartree exchange contribution
-T00 ERR ... 2023-8-25 5:24:44 Scissor shifting DFT energies by: 0 Hrt
+T00 ERR ... 2023-9-1 5:22:33 DFT data was created by xtp
+T00 ERR ... 2023-9-1 5:22:33 Loaded DFT Basis Set 3-21G
+T00 ERR ... 2023-9-1 5:22:33 Filled DFT Basis of size 17
+T00 ERR ... 2023-9-1 5:22:33 Loaded Auxbasis Set aux-def2-svp
+T00 ERR ... 2023-9-1 5:22:33 Filled Auxbasis of size 104
+T00 ERR ... 2023-9-1 5:22:33 Calculating Mmn_beta (3-center-repulsion x orbitals)
+T00 ERR ... 2023-9-1 5:22:33 Calculated Mmn_beta (3-center-repulsion x orbitals)
+T00 ERR ... 2023-9-1 5:22:33 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH
+T00 ERR ... 2023-9-1 5:22:33 Set hybrid exchange factor: 0.25
+T00 ERR ... 2023-9-1 5:22:33 Calculated exchange-correlation expectation values
+T00 ERR ... 2023-9-1 5:22:33 Calculated Hartree exchange contribution
+T00 ERR ... 2023-9-1 5:22:33 Scissor shifting DFT energies by: 0 Hrt
 T00 ERR ...   ====== Perturbative quasiparticle energies (Hartree) ======
 T00 ERR ...    DeltaHLGap = +0.215499 Hartree
 T00 ERR ...   Level =    0 DFT = -10.1480 VXC = -1.7031 S-X = -2.6689 S-C = +0.5631 GWA = -10.5506
@@ -14631,8 +14631,8 @@ <h2>QMMM calculations<a class="headerlink" href="#QMMM-calculations" title="Perm
 T00 ERR ...   Level =   14 DFT = +1.0903 VXC = -0.3954 S-X = -0.1271 S-C = -0.1730 GWA = +1.1856
 T00 ERR ...   Level =   15 DFT = +1.0921 VXC = -0.3947 S-X = -0.1268 S-C = -0.1727 GWA = +1.1872
 T00 ERR ...   Level =   16 DFT = +1.7121 VXC = -0.3559 S-X = -0.1045 S-C = -0.0297 GWA = +1.9338
-T00 ERR ... 2023-8-25 5:24:44 Calculated offdiagonal part of Sigma
-T00 ERR ... 2023-8-25 5:24:44 Full quasiparticle Hamiltonian
+T00 ERR ... 2023-9-1 5:22:33 Calculated offdiagonal part of Sigma
+T00 ERR ... 2023-9-1 5:22:33 Full quasiparticle Hamiltonian
 T00 ERR ...   ====== Diagonalized quasiparticle energies (Hartree) ======
 T00 ERR ...   Level =    0 PQP = -10.550618 DQP = -10.550803
 T00 ERR ...   Level =    1 PQP = -0.824131 DQP = -0.824570
@@ -14651,27 +14651,27 @@ <h2>QMMM calculations<a class="headerlink" href="#QMMM-calculations" title="Perm
 T00 ERR ...   Level =   14 PQP = +1.185570 DQP = +1.191547
 T00 ERR ...   Level =   15 PQP = +1.187236 DQP = +1.289789
 T00 ERR ...   Level =   16 PQP = +1.933779 DQP = +1.947610
-T00 ERR ... 2023-8-25 5:24:44 Diagonalized QP Hamiltonian
-T00 ERR ... 2023-8-25 5:24:44 GW calculation took 0.199590963 seconds.
-T00 ERR ... 2023-8-25 5:24:44 Setup Full triplet hamiltonian
-T00 ERR ... 2023-8-25 5:24:44 Davidson Solver using 2 threads.
-T00 ERR ... 2023-8-25 5:24:44 Tolerance : 0.0001
-T00 ERR ... 2023-8-25 5:24:44 DPR Correction
-T00 ERR ... 2023-8-25 5:24:44 Matrix size : 120x120
-T00 ERR ... 2023-8-25 5:24:44 iter      Search Space    Norm
-T00 ERR ... 2023-8-25 5:24:44    0           20          1.28e-01         0.00% converged
-T00 ERR ... 2023-8-25 5:24:44    1           35          1.42e-02         0.00% converged
-T00 ERR ... 2023-8-25 5:24:44    2           50          8.66e-04        10.00% converged
-T00 ERR ... 2023-8-25 5:24:44    3           62          2.83e-05        100.00% converged
-T00 ERR ... 2023-8-25 5:24:44 Davidson converged after 3 iterations.
-T00 ERR ... 2023-8-25 5:24:44-----------------------------------
-T00 ERR ... 2023-8-25 5:24:44- Davidson ran for 0.011941023secs.
-T00 ERR ... 2023-8-25 5:24:44-----------------------------------
-T00 ERR ... 2023-8-25 5:24:44 Solved BSE for triplets
+T00 ERR ... 2023-9-1 5:22:33 Diagonalized QP Hamiltonian
+T00 ERR ... 2023-9-1 5:22:33 GW calculation took 0.190232223 seconds.
+T00 ERR ... 2023-9-1 5:22:33 Setup Full triplet hamiltonian
+T00 ERR ... 2023-9-1 5:22:33 Davidson Solver using 2 threads.
+T00 ERR ... 2023-9-1 5:22:33 Tolerance : 0.0001
+T00 ERR ... 2023-9-1 5:22:33 DPR Correction
+T00 ERR ... 2023-9-1 5:22:33 Matrix size : 120x120
+T00 ERR ... 2023-9-1 5:22:33 iter       Search Space    Norm
+T00 ERR ... 2023-9-1 5:22:33    0           20   1.28e-01         0.00% converged
+T00 ERR ... 2023-9-1 5:22:34    1           35   1.42e-02         0.00% converged
+T00 ERR ... 2023-9-1 5:22:34    2           50   8.66e-04        10.00% converged
+T00 ERR ... 2023-9-1 5:22:34    3           62   2.83e-05        100.00% converged
+T00 ERR ... 2023-9-1 5:22:34 Davidson converged after 3 iterations.
+T00 ERR ... 2023-9-1 5:22:34-----------------------------------
+T00 ERR ... 2023-9-1 5:22:34- Davidson ran for 0.011688714secs.
+T00 ERR ... 2023-9-1 5:22:34-----------------------------------
+T00 ERR ... 2023-9-1 5:22:34 Solved BSE for triplets
 T00 ERR ...   ====== triplet energies (eV) ======
-T00 ERR ...   T =    1 Omega = +11.596180714270 eV  lamdba = +106.93 nm &lt;FT&gt; = +22.8066 &lt;K_d&gt; = -11.2105
+T00 ERR ...   T =    1 Omega = +11.596180714271 eV  lamdba = +106.93 nm &lt;FT&gt; = +22.8066 &lt;K_d&gt; = -11.2105
 T00 ERR ...
-T00 ERR ...   T =    2 Omega = +11.766968309093 eV  lamdba = +105.38 nm &lt;FT&gt; = +22.9498 &lt;K_d&gt; = -11.1829
+T00 ERR ...   T =    2 Omega = +11.766968309094 eV  lamdba = +105.38 nm &lt;FT&gt; = +22.9498 &lt;K_d&gt; = -11.1829
 T00 ERR ...
 T00 ERR ...   T =    3 Omega = +11.821827371795 eV  lamdba = +104.89 nm &lt;FT&gt; = +22.4523 &lt;K_d&gt; = -10.6305
 T00 ERR ...
@@ -14691,35 +14691,35 @@ <h2>QMMM calculations<a class="headerlink" href="#QMMM-calculations" title="Perm
 T00 ERR ...   T =   10 Omega = +14.370760772511 eV  lamdba = +86.29 nm &lt;FT&gt; = +22.8625 &lt;K_d&gt; = -8.4918
 T00 ERR ...            HOMO-2   -&gt; LUMO+2    : 59.8%
 T00 ERR ...
-T00 ERR ... 2023-8-25 5:24:44 Setup Full singlet hamiltonian
-T00 ERR ... 2023-8-25 5:24:44 Davidson Solver using 2 threads.
-T00 ERR ... 2023-8-25 5:24:44 Tolerance : 0.0001
-T00 ERR ... 2023-8-25 5:24:44 DPR Correction
-T00 ERR ... 2023-8-25 5:24:44 Matrix size : 120x120
-T00 ERR ... 2023-8-25 5:24:44 iter      Search Space    Norm
-T00 ERR ... 2023-8-25 5:24:44    0           20          1.28e-01         0.00% converged
-T00 ERR ... 2023-8-25 5:24:44    1           35          1.29e-02         0.00% converged
-T00 ERR ... 2023-8-25 5:24:44    2           50          9.32e-04        40.00% converged
-T00 ERR ... 2023-8-25 5:24:44    3           61          3.36e-05        100.00% converged
-T00 ERR ... 2023-8-25 5:24:44 Davidson converged after 3 iterations.
-T00 ERR ... 2023-8-25 5:24:44-----------------------------------
-T00 ERR ... 2023-8-25 5:24:44- Davidson ran for 0.016746973secs.
-T00 ERR ... 2023-8-25 5:24:44-----------------------------------
-T00 ERR ... 2023-8-25 5:24:44 Solved BSE for singlets
+T00 ERR ... 2023-9-1 5:22:34 Setup Full singlet hamiltonian
+T00 ERR ... 2023-9-1 5:22:34 Davidson Solver using 2 threads.
+T00 ERR ... 2023-9-1 5:22:34 Tolerance : 0.0001
+T00 ERR ... 2023-9-1 5:22:34 DPR Correction
+T00 ERR ... 2023-9-1 5:22:34 Matrix size : 120x120
+T00 ERR ... 2023-9-1 5:22:34 iter       Search Space    Norm
+T00 ERR ... 2023-9-1 5:22:34    0           20   1.28e-01         0.00% converged
+T00 ERR ... 2023-9-1 5:22:34    1           35   1.29e-02         0.00% converged
+T00 ERR ... 2023-9-1 5:22:34    2           50   9.32e-04        40.00% converged
+T00 ERR ... 2023-9-1 5:22:34    3           61   3.36e-05        100.00% converged
+T00 ERR ... 2023-9-1 5:22:34 Davidson converged after 3 iterations.
+T00 ERR ... 2023-9-1 5:22:34-----------------------------------
+T00 ERR ... 2023-9-1 5:22:34- Davidson ran for 0.012743315secs.
+T00 ERR ... 2023-9-1 5:22:34-----------------------------------
+T00 ERR ... 2023-9-1 5:22:34 Solved BSE for singlets
 T00 ERR ...   ====== singlet energies (eV) ======
 T00 ERR ...   S =    1 Omega = +13.841018751955 eV  lamdba = +89.59 nm &lt;FT&gt; = +21.2211 &lt;K_x&gt; = +0.9816 &lt;K_d&gt; = -8.3617
 T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.5271 dy = +0.4204 dz = -0.3380 |d|^2 = +0.5689 f = +0.1929
 T00 ERR ...            HOMO-0   -&gt; LUMO+0    : 98.7%
 T00 ERR ...
 T00 ERR ...   S =    2 Omega = +13.902573923801 eV  lamdba = +89.19 nm &lt;FT&gt; = +21.2948 &lt;K_x&gt; = +1.0336 &lt;K_d&gt; = -8.4258
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.2054 dy = -0.6244 dz = -0.4756 |d|^2 = +0.6583 f = +0.2242
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.2054 dy = +0.6244 dz = +0.4756 |d|^2 = +0.6583 f = +0.2242
 T00 ERR ...            HOMO-1   -&gt; LUMO+0    : 97.0%
 T00 ERR ...
 T00 ERR ...   S =    3 Omega = +13.964478239546 eV  lamdba = +88.80 nm &lt;FT&gt; = +21.3551 &lt;K_x&gt; = +1.1809 &lt;K_d&gt; = -8.5715
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.6221 dy = -0.3073 dz = +0.6422 |d|^2 = +0.8938 f = +0.3058
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.6221 dy = +0.3073 dz = -0.6422 |d|^2 = +0.8938 f = +0.3058
 T00 ERR ...            HOMO-2   -&gt; LUMO+0    : 97.5%
 T00 ERR ...
-T00 ERR ...   S =    4 Omega = +14.553151723760 eV  lamdba = +85.20 nm &lt;FT&gt; = +22.7212 &lt;K_x&gt; = +0.3347 &lt;K_d&gt; = -8.5027
+T00 ERR ...   S =    4 Omega = +14.553151723761 eV  lamdba = +85.20 nm &lt;FT&gt; = +22.7212 &lt;K_x&gt; = +0.3347 &lt;K_d&gt; = -8.5027
 T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1671 dy = -0.0651 dz = +0.0373 |d|^2 = +0.0336 f = +0.0120
 T00 ERR ...            HOMO-0   -&gt; LUMO+1    : 76.2%
 T00 ERR ...
@@ -14732,55 +14732,55 @@ <h2>QMMM calculations<a class="headerlink" href="#QMMM-calculations" title="Perm
 T00 ERR ...            HOMO-0   -&gt; LUMO+2    : 56.0%
 T00 ERR ...
 T00 ERR ...   S =    7 Omega = +14.989501459370 eV  lamdba = +82.72 nm &lt;FT&gt; = +22.8533 &lt;K_x&gt; = +0.7066 &lt;K_d&gt; = -8.5704
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0544 dy = +0.0836 dz = +0.0645 |d|^2 = +0.0141 f = +0.0052
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0544 dy = -0.0836 dz = -0.0645 |d|^2 = +0.0141 f = +0.0052
 T00 ERR ...
 T00 ERR ...   S =    8 Omega = +15.012626209267 eV  lamdba = +82.60 nm &lt;FT&gt; = +22.9031 &lt;K_x&gt; = +0.6695 &lt;K_d&gt; = -8.5599
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0235 dy = +0.0453 dz = -0.0331 |d|^2 = +0.0037 f = +0.0014
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0235 dy = -0.0453 dz = +0.0331 |d|^2 = +0.0037 f = +0.0014
 T00 ERR ...            HOMO-2   -&gt; LUMO+3    : 69.1%
 T00 ERR ...
 T00 ERR ...   S =    9 Omega = +15.999483394098 eV  lamdba = +77.50 nm &lt;FT&gt; = +23.1699 &lt;K_x&gt; = +2.1930 &lt;K_d&gt; = -9.3634
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.9040 dy = +0.8756 dz = -0.5764 |d|^2 = +1.9162 f = +0.7511
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.9040 dy = -0.8756 dz = +0.5764 |d|^2 = +1.9162 f = +0.7511
 T00 ERR ...            HOMO-2   -&gt; LUMO+1    : 59.7%
 T00 ERR ...
 T00 ERR ...   S =   10 Omega = +16.031470675674 eV  lamdba = +77.35 nm &lt;FT&gt; = +23.2242 &lt;K_x&gt; = +2.2784 &lt;K_d&gt; = -9.4711
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.4228 dy = -1.0702 dz = -0.8490 |d|^2 = +2.0448 f = +0.8031
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.4228 dy = +1.0702 dz = +0.8490 |d|^2 = +2.0448 f = +0.8031
 T00 ERR ...
-T00 ERR ... 2023-8-25 5:24:44 BSE calculation took 0.032249633 seconds.
-T00 ERR ... 2023-8-25 5:24:44 GWBSE calculation finished
+T00 ERR ... 2023-9-1 5:22:34 BSE calculation took 0.028001233 seconds.
+T00 ERR ... 2023-9-1 5:22:34 GWBSE calculation finished
 T00 ERR ... Next State is: s1
-T00 ERR ... 2023-8-25 5:24:44 Evaluating polarregion 1
-T00 ERR ... 2023-8-25 5:24:44 Evaluating interaction between polarregion 1 and qmregion 0
+T00 ERR ... 2023-9-1 5:22:34 Evaluating polarregion 1
+T00 ERR ... 2023-9-1 5:22:34 Evaluating interaction between polarregion 1 and qmregion 0
 T00 ERR ... Next State is: s1
-T00 ERR ... 2023-8-25 5:24:45 Evaluating interaction between polarregion 1 and staticregion 2
-T00 ERR ... 2023-8-25 5:24:45 Starting Solving for classical polarization with 1380 degrees of freedom.
-T00 ERR ... 2023-8-25 5:24:45 CG: #iterations: 5, estimated error: 1.82320981153e-05
+T00 ERR ... 2023-9-1 5:22:34 Evaluating interaction between polarregion 1 and staticregion 2
+T00 ERR ... 2023-9-1 5:22:34 Starting Solving for classical polarization with 1380 degrees of freedom.
+T00 ERR ... 2023-9-1 5:22:34 CG: #iterations: 5, estimated error: 1.82320981152e-05
 T00 ERR ...   Total static energy [hrt]= 0.0009102654542
 T00 ERR ...   Total polar energy [hrt]= 0.0007586913405
 T00 ERR ...  Total energy [hrt]= 0.001668956795
-T00 ERR ... 2023-8-25 5:24:45 Evaluating staticregion 2
-T00 ERR ... 2023-8-25 5:24:45 Writing checkpoint to checkpoint_iter_4.hdf5
+T00 ERR ... 2023-9-1 5:22:34 Evaluating staticregion 2
+T00 ERR ... 2023-9-1 5:22:34 Writing checkpoint to checkpoint_iter_4.hdf5
 T00 ERR ...  Region:qmregion 0 is not converged deltaE=0.0001281011347 RMS Dmat=0.006202998419 MaxDmat=0.03552164256
-T00 ERR ... 2023-8-25 5:24:45 Region:polarregion 1 is not converged deltaE=6.721389319e-05
-T00 ERR ... 2023-8-25 5:24:45 --Total Energy all regions -39.72084001
-T00 ERR ... 2023-8-25 5:24:45 --Inter Region SCF Iteration 5 of 50
-T00 ERR ... 2023-8-25 5:24:45 Evaluating qmregion 0
-T00 ERR ... 2023-8-25 5:24:45 Evaluating interaction between qmregion 0 and polarregion 1
-T00 ERR ... 2023-8-25 5:24:45 Evaluating interaction between qmregion 0 and staticregion 2
+T00 ERR ... 2023-9-1 5:22:34 Region:polarregion 1 is not converged deltaE=6.721389319e-05
+T00 ERR ... 2023-9-1 5:22:34 --Total Energy all regions -39.72084001
+T00 ERR ... 2023-9-1 5:22:34 --Inter Region SCF Iteration 5 of 50
+T00 ERR ... 2023-9-1 5:22:34 Evaluating qmregion 0
+T00 ERR ... 2023-9-1 5:22:34 Evaluating interaction between qmregion 0 and polarregion 1
+T00 ERR ... 2023-9-1 5:22:34 Evaluating interaction between qmregion 0 and staticregion 2
 T00 ERR ... Running DFT calculation
-T00 ERR ... 2023-8-25 5:24:45 Using 2 threads
-T00 ERR ... 2023-8-25 5:24:45 Using native Eigen implementation, no BLAS overload
+T00 ERR ... 2023-9-1 5:22:34 Using 2 threads
+T00 ERR ... 2023-9-1 5:22:34 Using native Eigen implementation, no BLAS overload
 T00 ERR ...  Molecule Coordinates [A]
 T00 ERR ...   C   +30.3000 +1.2704 +5.5205
 T00 ERR ...   H   +31.2392 +1.4802 +6.0301
 T00 ERR ...   H   +30.4910 +0.6554 +4.6433
 T00 ERR ...   H   +29.8500 +2.2100 +5.2100
 T00 ERR ...   H   +29.6200 +0.7500 +6.2000
-T00 ERR ... 2023-8-25 5:24:45 Loaded DFT Basis Set 3-21G with 17 functions
-T00 ERR ... 2023-8-25 5:24:45 Loaded AUX Basis Set aux-def2-svp with 104 functions
-T00 ERR ... 2023-8-25 5:24:45 Total number of electrons: 10
-T00 ERR ... 2023-8-25 5:24:45 Smallest value of AOOverlap matrix is 0.03364074275
-T00 ERR ... 2023-8-25 5:24:45 Removed 0 basisfunction from inverse overlap matrix
-T00 ERR ... 2023-8-25 5:24:45 Convergence Options:
+T00 ERR ... 2023-9-1 5:22:34 Loaded DFT Basis Set 3-21G with 17 functions
+T00 ERR ... 2023-9-1 5:22:34 Loaded AUX Basis Set aux-def2-svp with 104 functions
+T00 ERR ... 2023-9-1 5:22:34 Total number of electrons: 10
+T00 ERR ... 2023-9-1 5:22:34 Smallest value of AOOverlap matrix is 0.03364074275
+T00 ERR ... 2023-9-1 5:22:34 Removed 0 basisfunction from inverse overlap matrix
+T00 ERR ... 2023-9-1 5:22:34 Convergence Options:
 T00 ERR ...              Delta E [Ha]: 1e-07
 T00 ERR ...              DIIS max error: 1e-07
 T00 ERR ...              DIIS histlength: 20
@@ -14790,10 +14790,10 @@ <h2>QMMM calculations<a class="headerlink" href="#QMMM-calculations" title="Perm
 T00 ERR ...              Levelshift[Ha]: 0
 T00 ERR ...              Levelshift end: 0.2
 T00 ERR ...              Mixing Parameter alpha: 0.7
-T00 ERR ... 2023-8-25 5:24:45 Setup invariant parts of Electron Repulsion integrals
-T00 ERR ... 2023-8-25 5:24:45 Constructed independent particle hamiltonian
-T00 ERR ... 2023-8-25 5:24:45 Nuclear Repulsion Energy is 13.4434088
-T00 ERR ... 2023-8-25 5:24:45 1350 External sites
+T00 ERR ... 2023-9-1 5:22:34 Setup invariant parts of Electron Repulsion integrals
+T00 ERR ... 2023-9-1 5:22:34 Constructed independent particle hamiltonian
+T00 ERR ... 2023-9-1 5:22:34 Nuclear Repulsion Energy is 13.4434088
+T00 ERR ... 2023-9-1 5:22:34 1350 External sites
 T00 ERR ...  Name      Coordinates[a0]     charge[e]         dipole[e*a0]
 T00 ERR ...   C   +63.8902 +7.9543 +11.0171   -0.3282   +0.0087 +0.0007 -0.0060
 T00 ERR ...   H   +62.3892 +6.5470 +10.9796   +0.0824   +0.0091 +0.0023 +0.0000
@@ -14847,78 +14847,78 @@ <h2>QMMM calculations<a class="headerlink" href="#QMMM-calculations" title="Perm
 T00 ERR ...   H   +63.3627 +17.1020 +18.3492   +0.0819   -0.0014 -0.0005 +0.0014
 T00 ERR ...               ... (1300 sites not displayed)
 
-T00 ERR ... 2023-8-25 5:24:45 Filled DFT external multipole potential matrix
-T00 ERR ... 2023-8-25 5:24:45 Nuclei-external site interaction energy 0.0204347161
-T00 ERR ... 2023-8-25 5:24:45 Using hybrid functional with alpha=0.25
-T00 ERR ... 2023-8-25 5:24:45 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH
-T00 ERR ... 2023-8-25 5:24:45 Setup Initial Guess using: atom
-T00 ERR ... 2023-8-25 5:24:45 Calculating atom density for Cadding at
+T00 ERR ... 2023-9-1 5:22:34 Filled DFT external multipole potential matrix
+T00 ERR ... 2023-9-1 5:22:34 Nuclei-external site interaction energy 0.0204347161
+T00 ERR ... 2023-9-1 5:22:34 Using hybrid functional with alpha=0.25
+T00 ERR ... 2023-9-1 5:22:34 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH
+T00 ERR ... 2023-9-1 5:22:34 Setup Initial Guess using: atom
+T00 ERR ... 2023-9-1 5:22:34 Calculating atom density for Cadding at
  position
 
-T00 ERR ... 2023-8-25 5:24:46 Calculating atom density for Hadding at
+T00 ERR ... 2023-9-1 5:22:35 Calculating atom density for Hadding at
  position
 
-T00 ERR ... 2023-8-25 5:24:46 STARTING SCF cycle
+T00 ERR ... 2023-9-1 5:22:36 STARTING SCF cycle
 T00 ERR ...  --------------------------------------------------------------------------
 T00 ERR ...
-T00 ERR ... 2023-8-25 5:24:46 Iteration 1 of 100
-T00 ERR ... 2023-8-25 5:24:47 Total Energy -40.1457508062
-T00 ERR ... 2023-8-25 5:24:47 DIIs error 0.219656634866
-T00 ERR ... 2023-8-25 5:24:47 Delta Etot 0
-T00 ERR ...
-T00 ERR ... 2023-8-25 5:24:47 Iteration 2 of 100
-T00 ERR ... 2023-8-25 5:24:47 Total Energy -40.1816692356
-T00 ERR ... 2023-8-25 5:24:47 DIIs error 0.128764122054
-T00 ERR ... 2023-8-25 5:24:47 Delta Etot -0.0359184293979
-T00 ERR ...
-T00 ERR ... 2023-8-25 5:24:47 Iteration 3 of 100
-T00 ERR ... 2023-8-25 5:24:47 Total Energy -40.1981434648
-T00 ERR ... 2023-8-25 5:24:47 DIIs error 0.0793380500478
-T00 ERR ... 2023-8-25 5:24:47 Delta Etot -0.016474229221
-T00 ERR ...
-T00 ERR ... 2023-8-25 5:24:47 Iteration 4 of 100
-T00 ERR ... 2023-8-25 5:24:47 Total Energy -40.2288041953
-T00 ERR ... 2023-8-25 5:24:47 DIIs error 0.0296202360613
-T00 ERR ... 2023-8-25 5:24:47 Delta Etot -0.0306607304652
-T00 ERR ...
-T00 ERR ... 2023-8-25 5:24:47 Iteration 5 of 100
-T00 ERR ... 2023-8-25 5:24:47 Total Energy -40.2286963076
-T00 ERR ... 2023-8-25 5:24:47 DIIs error 0.0312002643586
-T00 ERR ... 2023-8-25 5:24:47 Delta Etot 0.000107887676023
-T00 ERR ...
-T00 ERR ... 2023-8-25 5:24:47 Iteration 6 of 100
-T00 ERR ... 2023-8-25 5:24:47 Total Energy -40.2310476427
-T00 ERR ... 2023-8-25 5:24:47 DIIs error 0.000318973655883
-T00 ERR ... 2023-8-25 5:24:47 Delta Etot -0.00235133507852
-T00 ERR ...
-T00 ERR ... 2023-8-25 5:24:47 Iteration 7 of 100
-T00 ERR ... 2023-8-25 5:24:47 Total Energy -40.2310478976
-T00 ERR ... 2023-8-25 5:24:47 DIIs error 2.04716167435e-05
-T00 ERR ... 2023-8-25 5:24:47 Delta Etot -2.54919747533e-07
-T00 ERR ...
-T00 ERR ... 2023-8-25 5:24:47 Iteration 8 of 100
-T00 ERR ... 2023-8-25 5:24:47 Total Energy -40.2310478978
-T00 ERR ... 2023-8-25 5:24:47 DIIs error 1.08244856223e-05
-T00 ERR ... 2023-8-25 5:24:47 Delta Etot -2.44355646828e-10
-T00 ERR ...
-T00 ERR ... 2023-8-25 5:24:47 Iteration 9 of 100
-T00 ERR ... 2023-8-25 5:24:48 Total Energy -40.2310478982
-T00 ERR ... 2023-8-25 5:24:48 DIIs error 3.44413812256e-06
-T00 ERR ... 2023-8-25 5:24:48 Delta Etot -3.90997456634e-10
-T00 ERR ...
-T00 ERR ... 2023-8-25 5:24:48 Iteration 10 of 100
-T00 ERR ... 2023-8-25 5:24:48 Total Energy -40.2310478983
-T00 ERR ... 2023-8-25 5:24:48 DIIs error 9.06044441954e-07
-T00 ERR ... 2023-8-25 5:24:48 Delta Etot -4.391154107e-11
-T00 ERR ...
-T00 ERR ... 2023-8-25 5:24:48 Iteration 11 of 100
-T00 ERR ... 2023-8-25 5:24:48 Total Energy -40.2310478983
-T00 ERR ... 2023-8-25 5:24:48 DIIs error 1.36762836848e-09
-T00 ERR ... 2023-8-25 5:24:48 Delta Etot -3.02691205434e-12
-T00 ERR ... 2023-8-25 5:24:48 Total Energy has converged to -3.02691205e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36762837e-09
-T00 ERR ... 2023-8-25 5:24:48 Final Single Point Energy -40.2310478983 Ha
-T00 ERR ... 2023-8-25 5:24:48 Final Local Exc contribution -5.18429688777 Ha
-T00 ERR ... 2023-8-25 5:24:48 Final Non Local Ex contribution -1.6392663765 Ha
+T00 ERR ... 2023-9-1 5:22:36 Iteration 1 of 100
+T00 ERR ... 2023-9-1 5:22:36 Total Energy -40.1457508062
+T00 ERR ... 2023-9-1 5:22:36 DIIs error 0.219656634866
+T00 ERR ... 2023-9-1 5:22:36 Delta Etot 0
+T00 ERR ...
+T00 ERR ... 2023-9-1 5:22:36 Iteration 2 of 100
+T00 ERR ... 2023-9-1 5:22:36 Total Energy -40.1816692356
+T00 ERR ... 2023-9-1 5:22:36 DIIs error 0.128764122054
+T00 ERR ... 2023-9-1 5:22:36 Delta Etot -0.0359184293979
+T00 ERR ...
+T00 ERR ... 2023-9-1 5:22:36 Iteration 3 of 100
+T00 ERR ... 2023-9-1 5:22:36 Total Energy -40.1981434648
+T00 ERR ... 2023-9-1 5:22:36 DIIs error 0.0793380500478
+T00 ERR ... 2023-9-1 5:22:36 Delta Etot -0.016474229221
+T00 ERR ...
+T00 ERR ... 2023-9-1 5:22:36 Iteration 4 of 100
+T00 ERR ... 2023-9-1 5:22:36 Total Energy -40.2288041953
+T00 ERR ... 2023-9-1 5:22:36 DIIs error 0.0296202360613
+T00 ERR ... 2023-9-1 5:22:36 Delta Etot -0.0306607304651
+T00 ERR ...
+T00 ERR ... 2023-9-1 5:22:36 Iteration 5 of 100
+T00 ERR ... 2023-9-1 5:22:36 Total Energy -40.2286963076
+T00 ERR ... 2023-9-1 5:22:36 DIIs error 0.0312002643586
+T00 ERR ... 2023-9-1 5:22:36 Delta Etot 0.00010788767603
+T00 ERR ...
+T00 ERR ... 2023-9-1 5:22:36 Iteration 6 of 100
+T00 ERR ... 2023-9-1 5:22:36 Total Energy -40.2310476427
+T00 ERR ... 2023-9-1 5:22:36 DIIs error 0.000318973655881
+T00 ERR ... 2023-9-1 5:22:36 Delta Etot -0.00235133507854
+T00 ERR ...
+T00 ERR ... 2023-9-1 5:22:36 Iteration 7 of 100
+T00 ERR ... 2023-9-1 5:22:36 Total Energy -40.2310478976
+T00 ERR ... 2023-9-1 5:22:36 DIIs error 2.04716167383e-05
+T00 ERR ... 2023-9-1 5:22:36 Delta Etot -2.54919775955e-07
+T00 ERR ...
+T00 ERR ... 2023-9-1 5:22:36 Iteration 8 of 100
+T00 ERR ... 2023-9-1 5:22:36 Total Energy -40.2310478978
+T00 ERR ... 2023-9-1 5:22:36 DIIs error 1.08244856122e-05
+T00 ERR ... 2023-9-1 5:22:36 Delta Etot -2.44320119691e-10
+T00 ERR ...
+T00 ERR ... 2023-9-1 5:22:36 Iteration 9 of 100
+T00 ERR ... 2023-9-1 5:22:37 Total Energy -40.2310478982
+T00 ERR ... 2023-9-1 5:22:37 DIIs error 3.44413811366e-06
+T00 ERR ... 2023-9-1 5:22:37 Delta Etot -3.91011667489e-10
+T00 ERR ...
+T00 ERR ... 2023-9-1 5:22:37 Iteration 10 of 100
+T00 ERR ... 2023-9-1 5:22:37 Total Energy -40.2310478983
+T00 ERR ... 2023-9-1 5:22:37 DIIs error 9.06044446025e-07
+T00 ERR ... 2023-9-1 5:22:37 Delta Etot -4.38973302153e-11
+T00 ERR ...
+T00 ERR ... 2023-9-1 5:22:37 Iteration 11 of 100
+T00 ERR ... 2023-9-1 5:22:37 Total Energy -40.2310478983
+T00 ERR ... 2023-9-1 5:22:37 DIIs error 1.36764116094e-09
+T00 ERR ... 2023-9-1 5:22:37 Delta Etot -3.0340174817e-12
+T00 ERR ... 2023-9-1 5:22:37 Total Energy has converged to -3.03401748e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36764116e-09
+T00 ERR ... 2023-9-1 5:22:37 Final Single Point Energy -40.2310478983 Ha
+T00 ERR ... 2023-9-1 5:22:37 Final Local Exc contribution -5.18429688777 Ha
+T00 ERR ... 2023-9-1 5:22:37 Final Non Local Ex contribution -1.6392663765 Ha
 T00 ERR ...   Orbital energies:
 T00 ERR ...   index occupation energy(Hartree)
 T00 ERR ...      0      2   -10.1479575567
@@ -14938,17 +14938,17 @@ <h2>QMMM calculations<a class="headerlink" href="#QMMM-calculations" title="Perm
 T00 ERR ...     14      0   +1.0903483338
 T00 ERR ...     15      0   +1.0921146081
 T00 ERR ...     16      0   +1.7120980743
-T00 ERR ... 2023-8-25 5:24:48 Electric Dipole is[e*bohr]:
+T00 ERR ... 2023-9-1 5:22:37 Electric Dipole is[e*bohr]:
                  dx=0.0183319173687
                  dy=0.0351817247363
                  dz=-0.014130630526
 T00 ERR ... Writing result to temp.orb
-T00 ERR ... 2023-8-25 5:24:48 DFT calculation took 2.789151477 seconds.
-T00 ERR ... 2023-8-25 5:24:48 RPA level range [0:16]
-T00 ERR ... 2023-8-25 5:24:48 GW  level range [0:16]
-T00 ERR ... 2023-8-25 5:24:48 BSE level range occ[0:4]  virt[5:16]
+T00 ERR ... 2023-9-1 5:22:37 DFT calculation took 2.640613392 seconds.
+T00 ERR ... 2023-9-1 5:22:37 RPA level range [0:16]
+T00 ERR ... 2023-9-1 5:22:37 GW  level range [0:16]
+T00 ERR ... 2023-9-1 5:22:37 BSE level range occ[0:4]  virt[5:16]
 T00 ERR ...  BSE type: full
-T00 ERR ... 2023-8-25 5:24:48 BSE Hamiltonian has size 120x120
+T00 ERR ... 2023-9-1 5:22:37 BSE Hamiltonian has size 120x120
 T00 ERR ...  BSE without Hqp offdiagonal elements
 T00 ERR ...  Running GW as: G0W0
 T00 ERR ...  qp_sc_limit [Hartree]: 1e-05
@@ -14963,26 +14963,26 @@ <h2>QMMM calculations<a class="headerlink" href="#QMMM-calculations" title="Perm
 T00 ERR ...  QP solver: grid
 T00 ERR ...  QP grid steps: 1001
 T00 ERR ...  QP grid spacing: 0.001
-T00 ERR ... 2023-8-25 5:24:48 Using 2 threads
-T00 ERR ... 2023-8-25 5:24:48 Using native Eigen implementation, no BLAS overload
-T00 ERR ... 2023-8-25 5:24:48 Molecule Coordinates [A]
+T00 ERR ... 2023-9-1 5:22:37 Using 2 threads
+T00 ERR ... 2023-9-1 5:22:37 Using native Eigen implementation, no BLAS overload
+T00 ERR ... 2023-9-1 5:22:37 Molecule Coordinates [A]
 T00 ERR ...     0    C   30.3000 1.2704 5.5205
 T00 ERR ...     1    H   31.2392 1.4802 6.0301
 T00 ERR ...     2    H   30.4910 0.6554 4.6433
 T00 ERR ...     3    H   29.8500 2.2100 5.2100
 T00 ERR ...     4    H   29.6200 0.7500 6.2000
-T00 ERR ... 2023-8-25 5:24:48 DFT data was created by xtp
-T00 ERR ... 2023-8-25 5:24:48 Loaded DFT Basis Set 3-21G
-T00 ERR ... 2023-8-25 5:24:48 Filled DFT Basis of size 17
-T00 ERR ... 2023-8-25 5:24:48 Loaded Auxbasis Set aux-def2-svp
-T00 ERR ... 2023-8-25 5:24:48 Filled Auxbasis of size 104
-T00 ERR ... 2023-8-25 5:24:48 Calculating Mmn_beta (3-center-repulsion x orbitals)
-T00 ERR ... 2023-8-25 5:24:48 Calculated Mmn_beta (3-center-repulsion x orbitals)
-T00 ERR ... 2023-8-25 5:24:48 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH
-T00 ERR ... 2023-8-25 5:24:48 Set hybrid exchange factor: 0.25
-T00 ERR ... 2023-8-25 5:24:48 Calculated exchange-correlation expectation values
-T00 ERR ... 2023-8-25 5:24:48 Calculated Hartree exchange contribution
-T00 ERR ... 2023-8-25 5:24:48 Scissor shifting DFT energies by: 0 Hrt
+T00 ERR ... 2023-9-1 5:22:37 DFT data was created by xtp
+T00 ERR ... 2023-9-1 5:22:37 Loaded DFT Basis Set 3-21G
+T00 ERR ... 2023-9-1 5:22:37 Filled DFT Basis of size 17
+T00 ERR ... 2023-9-1 5:22:37 Loaded Auxbasis Set aux-def2-svp
+T00 ERR ... 2023-9-1 5:22:37 Filled Auxbasis of size 104
+T00 ERR ... 2023-9-1 5:22:37 Calculating Mmn_beta (3-center-repulsion x orbitals)
+T00 ERR ... 2023-9-1 5:22:37 Calculated Mmn_beta (3-center-repulsion x orbitals)
+T00 ERR ... 2023-9-1 5:22:37 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH
+T00 ERR ... 2023-9-1 5:22:37 Set hybrid exchange factor: 0.25
+T00 ERR ... 2023-9-1 5:22:37 Calculated exchange-correlation expectation values
+T00 ERR ... 2023-9-1 5:22:37 Calculated Hartree exchange contribution
+T00 ERR ... 2023-9-1 5:22:37 Scissor shifting DFT energies by: 0 Hrt
 T00 ERR ...   ====== Perturbative quasiparticle energies (Hartree) ======
 T00 ERR ...    DeltaHLGap = +0.215507 Hartree
 T00 ERR ...   Level =    0 DFT = -10.1480 VXC = -1.7031 S-X = -2.6689 S-C = +0.5631 GWA = -10.5506
@@ -15002,8 +15002,8 @@ <h2>QMMM calculations<a class="headerlink" href="#QMMM-calculations" title="Perm
 T00 ERR ...   Level =   14 DFT = +1.0903 VXC = -0.3953 S-X = -0.1271 S-C = -0.1730 GWA = +1.1857
 T00 ERR ...   Level =   15 DFT = +1.0921 VXC = -0.3947 S-X = -0.1268 S-C = -0.1727 GWA = +1.1873
 T00 ERR ...   Level =   16 DFT = +1.7121 VXC = -0.3559 S-X = -0.1045 S-C = -0.0297 GWA = +1.9338
-T00 ERR ... 2023-8-25 5:24:48 Calculated offdiagonal part of Sigma
-T00 ERR ... 2023-8-25 5:24:48 Full quasiparticle Hamiltonian
+T00 ERR ... 2023-9-1 5:22:37 Calculated offdiagonal part of Sigma
+T00 ERR ... 2023-9-1 5:22:37 Full quasiparticle Hamiltonian
 T00 ERR ...   ====== Diagonalized quasiparticle energies (Hartree) ======
 T00 ERR ...   Level =    0 PQP = -10.550607 DQP = -10.550793
 T00 ERR ...   Level =    1 PQP = -0.824121 DQP = -0.824562
@@ -15022,31 +15022,31 @@ <h2>QMMM calculations<a class="headerlink" href="#QMMM-calculations" title="Perm
 T00 ERR ...   Level =   14 PQP = +1.185652 DQP = +1.191529
 T00 ERR ...   Level =   15 PQP = +1.187269 DQP = +1.289803
 T00 ERR ...   Level =   16 PQP = +1.933784 DQP = +1.947615
-T00 ERR ... 2023-8-25 5:24:48 Diagonalized QP Hamiltonian
-T00 ERR ... 2023-8-25 5:24:48 GW calculation took 0.204490118 seconds.
-T00 ERR ... 2023-8-25 5:24:48 Setup Full triplet hamiltonian
-T00 ERR ... 2023-8-25 5:24:48 Davidson Solver using 2 threads.
-T00 ERR ... 2023-8-25 5:24:48 Tolerance : 0.0001
-T00 ERR ... 2023-8-25 5:24:48 DPR Correction
-T00 ERR ... 2023-8-25 5:24:48 Matrix size : 120x120
-T00 ERR ... 2023-8-25 5:24:48 iter      Search Space    Norm
-T00 ERR ... 2023-8-25 5:24:48    0           20          1.28e-01         0.00% converged
-T00 ERR ... 2023-8-25 5:24:48    1           35          1.42e-02         0.00% converged
-T00 ERR ... 2023-8-25 5:24:48    2           50          8.62e-04        10.00% converged
-T00 ERR ... 2023-8-25 5:24:48    3           62          2.82e-05        100.00% converged
-T00 ERR ... 2023-8-25 5:24:48 Davidson converged after 3 iterations.
-T00 ERR ... 2023-8-25 5:24:48-----------------------------------
-T00 ERR ... 2023-8-25 5:24:48- Davidson ran for 0.012088833secs.
-T00 ERR ... 2023-8-25 5:24:48-----------------------------------
-T00 ERR ... 2023-8-25 5:24:48 Solved BSE for triplets
+T00 ERR ... 2023-9-1 5:22:37 Diagonalized QP Hamiltonian
+T00 ERR ... 2023-9-1 5:22:37 GW calculation took 0.188688121 seconds.
+T00 ERR ... 2023-9-1 5:22:37 Setup Full triplet hamiltonian
+T00 ERR ... 2023-9-1 5:22:37 Davidson Solver using 2 threads.
+T00 ERR ... 2023-9-1 5:22:37 Tolerance : 0.0001
+T00 ERR ... 2023-9-1 5:22:37 DPR Correction
+T00 ERR ... 2023-9-1 5:22:37 Matrix size : 120x120
+T00 ERR ... 2023-9-1 5:22:37 iter       Search Space    Norm
+T00 ERR ... 2023-9-1 5:22:37    0           20   1.28e-01         0.00% converged
+T00 ERR ... 2023-9-1 5:22:37    1           35   1.42e-02         0.00% converged
+T00 ERR ... 2023-9-1 5:22:37    2           50   8.62e-04        10.00% converged
+T00 ERR ... 2023-9-1 5:22:37    3           62   2.82e-05        100.00% converged
+T00 ERR ... 2023-9-1 5:22:37 Davidson converged after 3 iterations.
+T00 ERR ... 2023-9-1 5:22:37-----------------------------------
+T00 ERR ... 2023-9-1 5:22:37- Davidson ran for 0.011843414secs.
+T00 ERR ... 2023-9-1 5:22:37-----------------------------------
+T00 ERR ... 2023-9-1 5:22:37 Solved BSE for triplets
 T00 ERR ...   ====== triplet energies (eV) ======
 T00 ERR ...   T =    1 Omega = +11.593064717768 eV  lamdba = +106.96 nm &lt;FT&gt; = +22.7976 &lt;K_d&gt; = -11.2046
 T00 ERR ...
 T00 ERR ...   T =    2 Omega = +11.767679643091 eV  lamdba = +105.37 nm &lt;FT&gt; = +22.9495 &lt;K_d&gt; = -11.1819
 T00 ERR ...
-T00 ERR ...   T =    3 Omega = +11.824595608931 eV  lamdba = +104.87 nm &lt;FT&gt; = +22.4687 &lt;K_d&gt; = -10.6441
+T00 ERR ...   T =    3 Omega = +11.824595608932 eV  lamdba = +104.87 nm &lt;FT&gt; = +22.4687 &lt;K_d&gt; = -10.6441
 T00 ERR ...
-T00 ERR ...   T =    4 Omega = +11.875650160853 eV  lamdba = +104.42 nm &lt;FT&gt; = +22.4582 &lt;K_d&gt; = -10.5826
+T00 ERR ...   T =    4 Omega = +11.875650160854 eV  lamdba = +104.42 nm &lt;FT&gt; = +22.4582 &lt;K_d&gt; = -10.5826
 T00 ERR ...
 T00 ERR ...   T =    5 Omega = +13.658721174986 eV  lamdba = +90.78 nm &lt;FT&gt; = +22.2481 &lt;K_d&gt; = -8.5894
 T00 ERR ...
@@ -15054,35 +15054,35 @@ <h2>QMMM calculations<a class="headerlink" href="#QMMM-calculations" title="Perm
 T00 ERR ...
 T00 ERR ...   T =    7 Omega = +13.940927567409 eV  lamdba = +88.95 nm &lt;FT&gt; = +22.3937 &lt;K_d&gt; = -8.4528
 T00 ERR ...
-T00 ERR ...   T =    8 Omega = +14.130538416836 eV  lamdba = +87.75 nm &lt;FT&gt; = +22.7328 &lt;K_d&gt; = -8.6022
+T00 ERR ...   T =    8 Omega = +14.130538416837 eV  lamdba = +87.75 nm &lt;FT&gt; = +22.7328 &lt;K_d&gt; = -8.6022
 T00 ERR ...            HOMO-0   -&gt; LUMO+1    : 72.1%
 T00 ERR ...
 T00 ERR ...   T =    9 Omega = +14.225578813985 eV  lamdba = +87.17 nm &lt;FT&gt; = +22.8416 &lt;K_d&gt; = -8.6161
 T00 ERR ...
-T00 ERR ...   T =   10 Omega = +14.372864641927 eV  lamdba = +86.27 nm &lt;FT&gt; = +22.8643 &lt;K_d&gt; = -8.4915
+T00 ERR ...   T =   10 Omega = +14.372864641928 eV  lamdba = +86.27 nm &lt;FT&gt; = +22.8643 &lt;K_d&gt; = -8.4915
 T00 ERR ...            HOMO-2   -&gt; LUMO+2    : 58.2%
 T00 ERR ...
-T00 ERR ... 2023-8-25 5:24:48 Setup Full singlet hamiltonian
-T00 ERR ... 2023-8-25 5:24:48 Davidson Solver using 2 threads.
-T00 ERR ... 2023-8-25 5:24:48 Tolerance : 0.0001
-T00 ERR ... 2023-8-25 5:24:48 DPR Correction
-T00 ERR ... 2023-8-25 5:24:48 Matrix size : 120x120
-T00 ERR ... 2023-8-25 5:24:48 iter      Search Space    Norm
-T00 ERR ... 2023-8-25 5:24:48    0           20          1.28e-01         0.00% converged
-T00 ERR ... 2023-8-25 5:24:48    1           35          1.29e-02         0.00% converged
-T00 ERR ... 2023-8-25 5:24:48    2           50          9.32e-04        40.00% converged
-T00 ERR ... 2023-8-25 5:24:48    3           61          3.37e-05        100.00% converged
-T00 ERR ... 2023-8-25 5:24:48 Davidson converged after 3 iterations.
-T00 ERR ... 2023-8-25 5:24:48-----------------------------------
-T00 ERR ... 2023-8-25 5:24:48- Davidson ran for 0.012911969secs.
-T00 ERR ... 2023-8-25 5:24:48-----------------------------------
-T00 ERR ... 2023-8-25 5:24:48 Solved BSE for singlets
+T00 ERR ... 2023-9-1 5:22:37 Setup Full singlet hamiltonian
+T00 ERR ... 2023-9-1 5:22:37 Davidson Solver using 2 threads.
+T00 ERR ... 2023-9-1 5:22:37 Tolerance : 0.0001
+T00 ERR ... 2023-9-1 5:22:37 DPR Correction
+T00 ERR ... 2023-9-1 5:22:37 Matrix size : 120x120
+T00 ERR ... 2023-9-1 5:22:37 iter       Search Space    Norm
+T00 ERR ... 2023-9-1 5:22:37    0           20   1.28e-01         0.00% converged
+T00 ERR ... 2023-9-1 5:22:37    1           35   1.29e-02         0.00% converged
+T00 ERR ... 2023-9-1 5:22:37    2           50   9.32e-04        40.00% converged
+T00 ERR ... 2023-9-1 5:22:37    3           61   3.37e-05        100.00% converged
+T00 ERR ... 2023-9-1 5:22:37 Davidson converged after 3 iterations.
+T00 ERR ... 2023-9-1 5:22:37-----------------------------------
+T00 ERR ... 2023-9-1 5:22:37- Davidson ran for 0.018273822secs.
+T00 ERR ... 2023-9-1 5:22:37-----------------------------------
+T00 ERR ... 2023-9-1 5:22:37 Solved BSE for singlets
 T00 ERR ...   ====== singlet energies (eV) ======
 T00 ERR ...   S =    1 Omega = +13.839645778677 eV  lamdba = +89.60 nm &lt;FT&gt; = +21.2209 &lt;K_x&gt; = +0.9794 &lt;K_d&gt; = -8.3606
 T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.5288 dy = +0.4144 dz = -0.3387 |d|^2 = +0.5660 f = +0.1919
 T00 ERR ...            HOMO-0   -&gt; LUMO+0    : 98.7%
 T00 ERR ...
-T00 ERR ...   S =    2 Omega = +13.901164503551 eV  lamdba = +89.20 nm &lt;FT&gt; = +21.2944 &lt;K_x&gt; = +1.0310 &lt;K_d&gt; = -8.4241
+T00 ERR ...   S =    2 Omega = +13.901164503550 eV  lamdba = +89.20 nm &lt;FT&gt; = +21.2944 &lt;K_x&gt; = +1.0310 &lt;K_d&gt; = -8.4241
 T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1972 dy = +0.6250 dz = +0.4744 |d|^2 = +0.6546 f = +0.2229
 T00 ERR ...            HOMO-1   -&gt; LUMO+0    : 97.0%
 T00 ERR ...
@@ -15094,12 +15094,12 @@ <h2>QMMM calculations<a class="headerlink" href="#QMMM-calculations" title="Perm
 T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1689 dy = -0.0678 dz = +0.0409 |d|^2 = +0.0348 f = +0.0124
 T00 ERR ...            HOMO-0   -&gt; LUMO+1    : 76.7%
 T00 ERR ...
-T00 ERR ...   S =    5 Omega = +14.601240001630 eV  lamdba = +84.92 nm &lt;FT&gt; = +22.7837 &lt;K_x&gt; = +0.3209 &lt;K_d&gt; = -8.5034
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0470 dy = +0.1265 dz = +0.2119 |d|^2 = +0.0631 f = +0.0226
+T00 ERR ...   S =    5 Omega = +14.601240001631 eV  lamdba = +84.92 nm &lt;FT&gt; = +22.7837 &lt;K_x&gt; = +0.3209 &lt;K_d&gt; = -8.5034
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0470 dy = -0.1265 dz = -0.2119 |d|^2 = +0.0631 f = +0.0226
 T00 ERR ...            HOMO-1   -&gt; LUMO+1    : 60.1%
 T00 ERR ...
 T00 ERR ...   S =    6 Omega = +14.636602211576 eV  lamdba = +84.72 nm &lt;FT&gt; = +22.8470 &lt;K_x&gt; = +0.2780 &lt;K_d&gt; = -8.4884
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1196 dy = -0.0241 dz = +0.0843 |d|^2 = +0.0220 f = +0.0079
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1196 dy = +0.0241 dz = -0.0843 |d|^2 = +0.0220 f = +0.0079
 T00 ERR ...            HOMO-0   -&gt; LUMO+2    : 55.8%
 T00 ERR ...
 T00 ERR ...   S =    7 Omega = +14.990202851424 eV  lamdba = +82.72 nm &lt;FT&gt; = +22.8539 &lt;K_x&gt; = +0.7066 &lt;K_d&gt; = -8.5703
@@ -15116,42 +15116,42 @@ <h2>QMMM calculations<a class="headerlink" href="#QMMM-calculations" title="Perm
 T00 ERR ...   S =   10 Omega = +16.031660197433 eV  lamdba = +77.35 nm &lt;FT&gt; = +23.2247 &lt;K_x&gt; = +2.2789 &lt;K_d&gt; = -9.4719
 T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.4300 dy = -1.0756 dz = -0.8389 |d|^2 = +2.0455 f = +0.8034
 T00 ERR ...
-T00 ERR ... 2023-8-25 5:24:48 BSE calculation took 0.028662264 seconds.
-T00 ERR ... 2023-8-25 5:24:48 GWBSE calculation finished
+T00 ERR ... 2023-9-1 5:22:37 BSE calculation took 0.033786039 seconds.
+T00 ERR ... 2023-9-1 5:22:37 GWBSE calculation finished
 T00 ERR ... Next State is: s1
-T00 ERR ... 2023-8-25 5:24:48 Evaluating polarregion 1
-T00 ERR ... 2023-8-25 5:24:48 Evaluating interaction between polarregion 1 and qmregion 0
+T00 ERR ... 2023-9-1 5:22:37 Evaluating polarregion 1
+T00 ERR ... 2023-9-1 5:22:37 Evaluating interaction between polarregion 1 and qmregion 0
 T00 ERR ... Next State is: s1
-T00 ERR ... 2023-8-25 5:24:49 Evaluating interaction between polarregion 1 and staticregion 2
-T00 ERR ... 2023-8-25 5:24:49 Starting Solving for classical polarization with 1380 degrees of freedom.
-T00 ERR ... 2023-8-25 5:24:49 CG: #iterations: 4, estimated error: 2.79197056174e-05
+T00 ERR ... 2023-9-1 5:22:38 Evaluating interaction between polarregion 1 and staticregion 2
+T00 ERR ... 2023-9-1 5:22:38 Starting Solving for classical polarization with 1380 degrees of freedom.
+T00 ERR ... 2023-9-1 5:22:38 CG: #iterations: 4, estimated error: 2.79197056175e-05
 T00 ERR ...   Total static energy [hrt]= 0.0009102654542
 T00 ERR ...   Total polar energy [hrt]= 0.0007888332959
 T00 ERR ...  Total energy [hrt]= 0.00169909875
-T00 ERR ... 2023-8-25 5:24:49 Evaluating staticregion 2
-T00 ERR ... 2023-8-25 5:24:49 Writing checkpoint to checkpoint_iter_5.hdf5
-T00 ERR ...  Region:qmregion 0 is not converged deltaE=5.867575394e-05 RMS Dmat=0.002859480376 MaxDmat=0.01648145294
-T00 ERR ... 2023-8-25 5:24:49 Region:polarregion 1 is converged deltaE=3.014195544e-05
-T00 ERR ... 2023-8-25 5:24:49 --Total Energy all regions -39.72075119
-T00 ERR ... 2023-8-25 5:24:49 --Inter Region SCF Iteration 6 of 50
-T00 ERR ... 2023-8-25 5:24:49 Evaluating qmregion 0
-T00 ERR ... 2023-8-25 5:24:49 Evaluating interaction between qmregion 0 and polarregion 1
-T00 ERR ... 2023-8-25 5:24:49 Evaluating interaction between qmregion 0 and staticregion 2
+T00 ERR ... 2023-9-1 5:22:38 Evaluating staticregion 2
+T00 ERR ... 2023-9-1 5:22:38 Writing checkpoint to checkpoint_iter_5.hdf5
+T00 ERR ...  Region:qmregion 0 is not converged deltaE=5.867575393e-05 RMS Dmat=0.002859480376 MaxDmat=0.01648145294
+T00 ERR ... 2023-9-1 5:22:38 Region:polarregion 1 is converged deltaE=3.014195544e-05
+T00 ERR ... 2023-9-1 5:22:38 --Total Energy all regions -39.72075119
+T00 ERR ... 2023-9-1 5:22:38 --Inter Region SCF Iteration 6 of 50
+T00 ERR ... 2023-9-1 5:22:38 Evaluating qmregion 0
+T00 ERR ... 2023-9-1 5:22:38 Evaluating interaction between qmregion 0 and polarregion 1
+T00 ERR ... 2023-9-1 5:22:38 Evaluating interaction between qmregion 0 and staticregion 2
 T00 ERR ... Running DFT calculation
-T00 ERR ... 2023-8-25 5:24:49 Using 2 threads
-T00 ERR ... 2023-8-25 5:24:49 Using native Eigen implementation, no BLAS overload
+T00 ERR ... 2023-9-1 5:22:38 Using 2 threads
+T00 ERR ... 2023-9-1 5:22:38 Using native Eigen implementation, no BLAS overload
 T00 ERR ...  Molecule Coordinates [A]
 T00 ERR ...   C   +30.3000 +1.2704 +5.5205
 T00 ERR ...   H   +31.2392 +1.4802 +6.0301
 T00 ERR ...   H   +30.4910 +0.6554 +4.6433
 T00 ERR ...   H   +29.8500 +2.2100 +5.2100
 T00 ERR ...   H   +29.6200 +0.7500 +6.2000
-T00 ERR ... 2023-8-25 5:24:49 Loaded DFT Basis Set 3-21G with 17 functions
-T00 ERR ... 2023-8-25 5:24:49 Loaded AUX Basis Set aux-def2-svp with 104 functions
-T00 ERR ... 2023-8-25 5:24:49 Total number of electrons: 10
-T00 ERR ... 2023-8-25 5:24:49 Smallest value of AOOverlap matrix is 0.03364074275
-T00 ERR ... 2023-8-25 5:24:49 Removed 0 basisfunction from inverse overlap matrix
-T00 ERR ... 2023-8-25 5:24:49 Convergence Options:
+T00 ERR ... 2023-9-1 5:22:38 Loaded DFT Basis Set 3-21G with 17 functions
+T00 ERR ... 2023-9-1 5:22:38 Loaded AUX Basis Set aux-def2-svp with 104 functions
+T00 ERR ... 2023-9-1 5:22:38 Total number of electrons: 10
+T00 ERR ... 2023-9-1 5:22:38 Smallest value of AOOverlap matrix is 0.03364074275
+T00 ERR ... 2023-9-1 5:22:38 Removed 0 basisfunction from inverse overlap matrix
+T00 ERR ... 2023-9-1 5:22:38 Convergence Options:
 T00 ERR ...              Delta E [Ha]: 1e-07
 T00 ERR ...              DIIS max error: 1e-07
 T00 ERR ...              DIIS histlength: 20
@@ -15161,10 +15161,10 @@ <h2>QMMM calculations<a class="headerlink" href="#QMMM-calculations" title="Perm
 T00 ERR ...              Levelshift[Ha]: 0
 T00 ERR ...              Levelshift end: 0.2
 T00 ERR ...              Mixing Parameter alpha: 0.7
-T00 ERR ... 2023-8-25 5:24:49 Setup invariant parts of Electron Repulsion integrals
-T00 ERR ... 2023-8-25 5:24:49 Constructed independent particle hamiltonian
-T00 ERR ... 2023-8-25 5:24:49 Nuclear Repulsion Energy is 13.4434088
-T00 ERR ... 2023-8-25 5:24:49 1350 External sites
+T00 ERR ... 2023-9-1 5:22:38 Setup invariant parts of Electron Repulsion integrals
+T00 ERR ... 2023-9-1 5:22:38 Constructed independent particle hamiltonian
+T00 ERR ... 2023-9-1 5:22:38 Nuclear Repulsion Energy is 13.4434088
+T00 ERR ... 2023-9-1 5:22:38 1350 External sites
 T00 ERR ...  Name      Coordinates[a0]     charge[e]         dipole[e*a0]
 T00 ERR ...   C   +63.8902 +7.9543 +11.0171   -0.3282   +0.0088 +0.0009 -0.0060
 T00 ERR ...   H   +62.3892 +6.5470 +10.9796   +0.0824   +0.0093 +0.0026 -0.0000
@@ -15218,78 +15218,78 @@ <h2>QMMM calculations<a class="headerlink" href="#QMMM-calculations" title="Perm
 T00 ERR ...   H   +63.3627 +17.1020 +18.3492   +0.0819   -0.0014 -0.0005 +0.0014
 T00 ERR ...               ... (1300 sites not displayed)
 
-T00 ERR ... 2023-8-25 5:24:49 Filled DFT external multipole potential matrix
-T00 ERR ... 2023-8-25 5:24:49 Nuclei-external site interaction energy 0.0204347161
-T00 ERR ... 2023-8-25 5:24:49 Using hybrid functional with alpha=0.25
-T00 ERR ... 2023-8-25 5:24:49 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH
-T00 ERR ... 2023-8-25 5:24:49 Setup Initial Guess using: atom
-T00 ERR ... 2023-8-25 5:24:49 Calculating atom density for Cadding at
+T00 ERR ... 2023-9-1 5:22:38 Filled DFT external multipole potential matrix
+T00 ERR ... 2023-9-1 5:22:38 Nuclei-external site interaction energy 0.0204347161
+T00 ERR ... 2023-9-1 5:22:38 Using hybrid functional with alpha=0.25
+T00 ERR ... 2023-9-1 5:22:38 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH
+T00 ERR ... 2023-9-1 5:22:38 Setup Initial Guess using: atom
+T00 ERR ... 2023-9-1 5:22:38 Calculating atom density for Cadding at
  position
 
-T00 ERR ... 2023-8-25 5:24:50 Calculating atom density for Hadding at
+T00 ERR ... 2023-9-1 5:22:39 Calculating atom density for Hadding at
  position
 
-T00 ERR ... 2023-8-25 5:24:50 STARTING SCF cycle
+T00 ERR ... 2023-9-1 5:22:39 STARTING SCF cycle
 T00 ERR ...  --------------------------------------------------------------------------
 T00 ERR ...
-T00 ERR ... 2023-8-25 5:24:50 Iteration 1 of 100
-T00 ERR ... 2023-8-25 5:24:50 Total Energy -40.1456999885
-T00 ERR ... 2023-8-25 5:24:50 DIIs error 0.219656595376
-T00 ERR ... 2023-8-25 5:24:50 Delta Etot 0
-T00 ERR ...
-T00 ERR ... 2023-8-25 5:24:50 Iteration 2 of 100
-T00 ERR ... 2023-8-25 5:24:50 Total Energy -40.1816183995
-T00 ERR ... 2023-8-25 5:24:50 DIIs error 0.128764123013
-T00 ERR ... 2023-8-25 5:24:50 Delta Etot -0.0359184109961
-T00 ERR ...
-T00 ERR ... 2023-8-25 5:24:50 Iteration 3 of 100
-T00 ERR ... 2023-8-25 5:24:51 Total Energy -40.1980926253
-T00 ERR ... 2023-8-25 5:24:51 DIIs error 0.0793380568513
-T00 ERR ... 2023-8-25 5:24:51 Delta Etot -0.0164742257879
-T00 ERR ...
-T00 ERR ... 2023-8-25 5:24:51 Iteration 4 of 100
-T00 ERR ... 2023-8-25 5:24:51 Total Energy -40.2287533453
-T00 ERR ... 2023-8-25 5:24:51 DIIs error 0.0296194045295
-T00 ERR ... 2023-8-25 5:24:51 Delta Etot -0.0306607200514
-T00 ERR ...
-T00 ERR ... 2023-8-25 5:24:51 Iteration 5 of 100
-T00 ERR ... 2023-8-25 5:24:51 Total Energy -40.2286454607
-T00 ERR ... 2023-8-25 5:24:51 DIIs error 0.031199442009
-T00 ERR ... 2023-8-25 5:24:51 Delta Etot 0.000107884684709
-T00 ERR ...
-T00 ERR ... 2023-8-25 5:24:51 Iteration 6 of 100
-T00 ERR ... 2023-8-25 5:24:51 Total Energy -40.2309967932
-T00 ERR ... 2023-8-25 5:24:51 DIIs error 0.000318959743556
-T00 ERR ... 2023-8-25 5:24:51 Delta Etot -0.00235133250548
-T00 ERR ...
-T00 ERR ... 2023-8-25 5:24:51 Iteration 7 of 100
-T00 ERR ... 2023-8-25 5:24:51 Total Energy -40.2309970481
-T00 ERR ... 2023-8-25 5:24:51 DIIs error 2.04495632787e-05
-T00 ERR ... 2023-8-25 5:24:51 Delta Etot -2.54907199349e-07
-T00 ERR ...
-T00 ERR ... 2023-8-25 5:24:51 Iteration 8 of 100
-T00 ERR ... 2023-8-25 5:24:51 Total Energy -40.2309970483
-T00 ERR ... 2023-8-25 5:24:51 DIIs error 1.0822344237e-05
-T00 ERR ... 2023-8-25 5:24:51 Delta Etot -2.43460362981e-10
-T00 ERR ...
-T00 ERR ... 2023-8-25 5:24:51 Iteration 9 of 100
-T00 ERR ... 2023-8-25 5:24:51 Total Energy -40.2309970487
-T00 ERR ... 2023-8-25 5:24:51 DIIs error 3.4737380943e-06
-T00 ERR ... 2023-8-25 5:24:51 Delta Etot -3.90045329368e-10
-T00 ERR ...
-T00 ERR ... 2023-8-25 5:24:51 Iteration 10 of 100
-T00 ERR ... 2023-8-25 5:24:51 Total Energy -40.2309970487
-T00 ERR ... 2023-8-25 5:24:51 DIIs error 9.07910951646e-07
-T00 ERR ... 2023-8-25 5:24:51 Delta Etot -4.4686032652e-11
-T00 ERR ...
-T00 ERR ... 2023-8-25 5:24:51 Iteration 11 of 100
-T00 ERR ... 2023-8-25 5:24:52 Total Energy -40.2309970488
-T00 ERR ... 2023-8-25 5:24:52 DIIs error 1.36524443526e-09
-T00 ERR ... 2023-8-25 5:24:52 Delta Etot -2.90611978926e-12
-T00 ERR ... 2023-8-25 5:24:52 Total Energy has converged to -2.90611979e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36524444e-09
-T00 ERR ... 2023-8-25 5:24:52 Final Single Point Energy -40.2309970488 Ha
-T00 ERR ... 2023-8-25 5:24:52 Final Local Exc contribution -5.18429673679 Ha
-T00 ERR ... 2023-8-25 5:24:52 Final Non Local Ex contribution -1.63926632589 Ha
+T00 ERR ... 2023-9-1 5:22:39 Iteration 1 of 100
+T00 ERR ... 2023-9-1 5:22:39 Total Energy -40.1456999885
+T00 ERR ... 2023-9-1 5:22:39 DIIs error 0.219656595376
+T00 ERR ... 2023-9-1 5:22:39 Delta Etot 0
+T00 ERR ...
+T00 ERR ... 2023-9-1 5:22:39 Iteration 2 of 100
+T00 ERR ... 2023-9-1 5:22:40 Total Energy -40.1816183995
+T00 ERR ... 2023-9-1 5:22:40 DIIs error 0.128764123013
+T00 ERR ... 2023-9-1 5:22:40 Delta Etot -0.0359184109961
+T00 ERR ...
+T00 ERR ... 2023-9-1 5:22:40 Iteration 3 of 100
+T00 ERR ... 2023-9-1 5:22:40 Total Energy -40.1980926253
+T00 ERR ... 2023-9-1 5:22:40 DIIs error 0.0793380568513
+T00 ERR ... 2023-9-1 5:22:40 Delta Etot -0.0164742257879
+T00 ERR ...
+T00 ERR ... 2023-9-1 5:22:40 Iteration 4 of 100
+T00 ERR ... 2023-9-1 5:22:40 Total Energy -40.2287533453
+T00 ERR ... 2023-9-1 5:22:40 DIIs error 0.0296194045295
+T00 ERR ... 2023-9-1 5:22:40 Delta Etot -0.0306607200514
+T00 ERR ...
+T00 ERR ... 2023-9-1 5:22:40 Iteration 5 of 100
+T00 ERR ... 2023-9-1 5:22:40 Total Energy -40.2286454607
+T00 ERR ... 2023-9-1 5:22:40 DIIs error 0.031199442009
+T00 ERR ... 2023-9-1 5:22:40 Delta Etot 0.000107884684731
+T00 ERR ...
+T00 ERR ... 2023-9-1 5:22:40 Iteration 6 of 100
+T00 ERR ... 2023-9-1 5:22:40 Total Energy -40.2309967932
+T00 ERR ... 2023-9-1 5:22:40 DIIs error 0.000318959743579
+T00 ERR ... 2023-9-1 5:22:40 Delta Etot -0.00235133250543
+T00 ERR ...
+T00 ERR ... 2023-9-1 5:22:40 Iteration 7 of 100
+T00 ERR ... 2023-9-1 5:22:40 Total Energy -40.2309970481
+T00 ERR ... 2023-9-1 5:22:40 DIIs error 2.04495632878e-05
+T00 ERR ... 2023-9-1 5:22:40 Delta Etot -2.54907220665e-07
+T00 ERR ...
+T00 ERR ... 2023-9-1 5:22:40 Iteration 8 of 100
+T00 ERR ... 2023-9-1 5:22:40 Total Energy -40.2309970483
+T00 ERR ... 2023-9-1 5:22:40 DIIs error 1.0822344245e-05
+T00 ERR ... 2023-9-1 5:22:40 Delta Etot -2.43502995545e-10
+T00 ERR ...
+T00 ERR ... 2023-9-1 5:22:40 Iteration 9 of 100
+T00 ERR ... 2023-9-1 5:22:40 Total Energy -40.2309970487
+T00 ERR ... 2023-9-1 5:22:40 DIIs error 3.47373810521e-06
+T00 ERR ... 2023-9-1 5:22:40 Delta Etot -3.90045329368e-10
+T00 ERR ...
+T00 ERR ... 2023-9-1 5:22:40 Iteration 10 of 100
+T00 ERR ... 2023-9-1 5:22:41 Total Energy -40.2309970487
+T00 ERR ... 2023-9-1 5:22:41 DIIs error 9.07910969217e-07
+T00 ERR ... 2023-9-1 5:22:41 Delta Etot -4.46789272246e-11
+T00 ERR ...
+T00 ERR ... 2023-9-1 5:22:41 Iteration 11 of 100
+T00 ERR ... 2023-9-1 5:22:41 Total Energy -40.2309970488
+T00 ERR ... 2023-9-1 5:22:41 DIIs error 1.36526557838e-09
+T00 ERR ... 2023-9-1 5:22:41 Delta Etot -2.89190893454e-12
+T00 ERR ... 2023-9-1 5:22:41 Total Energy has converged to -2.89190893e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36526558e-09
+T00 ERR ... 2023-9-1 5:22:41 Final Single Point Energy -40.2309970488 Ha
+T00 ERR ... 2023-9-1 5:22:41 Final Local Exc contribution -5.18429673679 Ha
+T00 ERR ... 2023-9-1 5:22:41 Final Non Local Ex contribution -1.63926632589 Ha
 T00 ERR ...   Orbital energies:
 T00 ERR ...   index occupation energy(Hartree)
 T00 ERR ...      0      2   -10.1479524769
@@ -15309,17 +15309,17 @@ <h2>QMMM calculations<a class="headerlink" href="#QMMM-calculations" title="Perm
 T00 ERR ...     14      0   +1.0903893072
 T00 ERR ...     15      0   +1.0921185208
 T00 ERR ...     16      0   +1.7121036372
-T00 ERR ... 2023-8-25 5:24:52 Electric Dipole is[e*bohr]:
+T00 ERR ... 2023-9-1 5:22:41 Electric Dipole is[e*bohr]:
                  dx=0.0188937217358
                  dy=0.035289848783
                  dz=-0.0142242586416
 T00 ERR ... Writing result to temp.orb
-T00 ERR ... 2023-8-25 5:24:52 DFT calculation took 2.78321002 seconds.
-T00 ERR ... 2023-8-25 5:24:52 RPA level range [0:16]
-T00 ERR ... 2023-8-25 5:24:52 GW  level range [0:16]
-T00 ERR ... 2023-8-25 5:24:52 BSE level range occ[0:4]  virt[5:16]
+T00 ERR ... 2023-9-1 5:22:41 DFT calculation took 2.860706412 seconds.
+T00 ERR ... 2023-9-1 5:22:41 RPA level range [0:16]
+T00 ERR ... 2023-9-1 5:22:41 GW  level range [0:16]
+T00 ERR ... 2023-9-1 5:22:41 BSE level range occ[0:4]  virt[5:16]
 T00 ERR ...  BSE type: full
-T00 ERR ... 2023-8-25 5:24:52 BSE Hamiltonian has size 120x120
+T00 ERR ... 2023-9-1 5:22:41 BSE Hamiltonian has size 120x120
 T00 ERR ...  BSE without Hqp offdiagonal elements
 T00 ERR ...  Running GW as: G0W0
 T00 ERR ...  qp_sc_limit [Hartree]: 1e-05
@@ -15334,26 +15334,26 @@ <h2>QMMM calculations<a class="headerlink" href="#QMMM-calculations" title="Perm
 T00 ERR ...  QP solver: grid
 T00 ERR ...  QP grid steps: 1001
 T00 ERR ...  QP grid spacing: 0.001
-T00 ERR ... 2023-8-25 5:24:52 Using 2 threads
-T00 ERR ... 2023-8-25 5:24:52 Using native Eigen implementation, no BLAS overload
-T00 ERR ... 2023-8-25 5:24:52 Molecule Coordinates [A]
+T00 ERR ... 2023-9-1 5:22:41 Using 2 threads
+T00 ERR ... 2023-9-1 5:22:41 Using native Eigen implementation, no BLAS overload
+T00 ERR ... 2023-9-1 5:22:41 Molecule Coordinates [A]
 T00 ERR ...     0    C   30.3000 1.2704 5.5205
 T00 ERR ...     1    H   31.2392 1.4802 6.0301
 T00 ERR ...     2    H   30.4910 0.6554 4.6433
 T00 ERR ...     3    H   29.8500 2.2100 5.2100
 T00 ERR ...     4    H   29.6200 0.7500 6.2000
-T00 ERR ... 2023-8-25 5:24:52 DFT data was created by xtp
-T00 ERR ... 2023-8-25 5:24:52 Loaded DFT Basis Set 3-21G
-T00 ERR ... 2023-8-25 5:24:52 Filled DFT Basis of size 17
-T00 ERR ... 2023-8-25 5:24:52 Loaded Auxbasis Set aux-def2-svp
-T00 ERR ... 2023-8-25 5:24:52 Filled Auxbasis of size 104
-T00 ERR ... 2023-8-25 5:24:52 Calculating Mmn_beta (3-center-repulsion x orbitals)
-T00 ERR ... 2023-8-25 5:24:52 Calculated Mmn_beta (3-center-repulsion x orbitals)
-T00 ERR ... 2023-8-25 5:24:52 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH
-T00 ERR ... 2023-8-25 5:24:52 Set hybrid exchange factor: 0.25
-T00 ERR ... 2023-8-25 5:24:52 Calculated exchange-correlation expectation values
-T00 ERR ... 2023-8-25 5:24:52 Calculated Hartree exchange contribution
-T00 ERR ... 2023-8-25 5:24:52 Scissor shifting DFT energies by: 0 Hrt
+T00 ERR ... 2023-9-1 5:22:41 DFT data was created by xtp
+T00 ERR ... 2023-9-1 5:22:41 Loaded DFT Basis Set 3-21G
+T00 ERR ... 2023-9-1 5:22:41 Filled DFT Basis of size 17
+T00 ERR ... 2023-9-1 5:22:41 Loaded Auxbasis Set aux-def2-svp
+T00 ERR ... 2023-9-1 5:22:41 Filled Auxbasis of size 104
+T00 ERR ... 2023-9-1 5:22:41 Calculating Mmn_beta (3-center-repulsion x orbitals)
+T00 ERR ... 2023-9-1 5:22:41 Calculated Mmn_beta (3-center-repulsion x orbitals)
+T00 ERR ... 2023-9-1 5:22:41 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH
+T00 ERR ... 2023-9-1 5:22:41 Set hybrid exchange factor: 0.25
+T00 ERR ... 2023-9-1 5:22:41 Calculated exchange-correlation expectation values
+T00 ERR ... 2023-9-1 5:22:41 Calculated Hartree exchange contribution
+T00 ERR ... 2023-9-1 5:22:41 Scissor shifting DFT energies by: 0 Hrt
 T00 ERR ...   ====== Perturbative quasiparticle energies (Hartree) ======
 T00 ERR ...    DeltaHLGap = +0.215511 Hartree
 T00 ERR ...   Level =    0 DFT = -10.1480 VXC = -1.7031 S-X = -2.6689 S-C = +0.5631 GWA = -10.5506
@@ -15373,8 +15373,8 @@ <h2>QMMM calculations<a class="headerlink" href="#QMMM-calculations" title="Perm
 T00 ERR ...   Level =   14 DFT = +1.0904 VXC = -0.3953 S-X = -0.1271 S-C = -0.1730 GWA = +1.1857
 T00 ERR ...   Level =   15 DFT = +1.0921 VXC = -0.3946 S-X = -0.1268 S-C = -0.1726 GWA = +1.1873
 T00 ERR ...   Level =   16 DFT = +1.7121 VXC = -0.3559 S-X = -0.1045 S-C = -0.0297 GWA = +1.9338
-T00 ERR ... 2023-8-25 5:24:52 Calculated offdiagonal part of Sigma
-T00 ERR ... 2023-8-25 5:24:52 Full quasiparticle Hamiltonian
+T00 ERR ... 2023-9-1 5:22:41 Calculated offdiagonal part of Sigma
+T00 ERR ... 2023-9-1 5:22:41 Full quasiparticle Hamiltonian
 T00 ERR ...   ====== Diagonalized quasiparticle energies (Hartree) ======
 T00 ERR ...   Level =    0 PQP = -10.550602 DQP = -10.550788
 T00 ERR ...   Level =    1 PQP = -0.824116 DQP = -0.824559
@@ -15393,23 +15393,23 @@ <h2>QMMM calculations<a class="headerlink" href="#QMMM-calculations" title="Perm
 T00 ERR ...   Level =   14 PQP = +1.185687 DQP = +1.191528
 T00 ERR ...   Level =   15 PQP = +1.187296 DQP = +1.289803
 T00 ERR ...   Level =   16 PQP = +1.933786 DQP = +1.947617
-T00 ERR ... 2023-8-25 5:24:52 Diagonalized QP Hamiltonian
-T00 ERR ... 2023-8-25 5:24:52 GW calculation took 0.200952877 seconds.
-T00 ERR ... 2023-8-25 5:24:52 Setup Full triplet hamiltonian
-T00 ERR ... 2023-8-25 5:24:52 Davidson Solver using 2 threads.
-T00 ERR ... 2023-8-25 5:24:52 Tolerance : 0.0001
-T00 ERR ... 2023-8-25 5:24:52 DPR Correction
-T00 ERR ... 2023-8-25 5:24:52 Matrix size : 120x120
-T00 ERR ... 2023-8-25 5:24:52 iter      Search Space    Norm
-T00 ERR ... 2023-8-25 5:24:52    0           20          1.28e-01         0.00% converged
-T00 ERR ... 2023-8-25 5:24:52    1           35          1.41e-02         0.00% converged
-T00 ERR ... 2023-8-25 5:24:52    2           50          8.61e-04        10.00% converged
-T00 ERR ... 2023-8-25 5:24:52    3           62          2.81e-05        100.00% converged
-T00 ERR ... 2023-8-25 5:24:52 Davidson converged after 3 iterations.
-T00 ERR ... 2023-8-25 5:24:52-----------------------------------
-T00 ERR ... 2023-8-25 5:24:52- Davidson ran for 0.011683378secs.
-T00 ERR ... 2023-8-25 5:24:52-----------------------------------
-T00 ERR ... 2023-8-25 5:24:52 Solved BSE for triplets
+T00 ERR ... 2023-9-1 5:22:41 Diagonalized QP Hamiltonian
+T00 ERR ... 2023-9-1 5:22:41 GW calculation took 0.187178723 seconds.
+T00 ERR ... 2023-9-1 5:22:41 Setup Full triplet hamiltonian
+T00 ERR ... 2023-9-1 5:22:41 Davidson Solver using 2 threads.
+T00 ERR ... 2023-9-1 5:22:41 Tolerance : 0.0001
+T00 ERR ... 2023-9-1 5:22:41 DPR Correction
+T00 ERR ... 2023-9-1 5:22:41 Matrix size : 120x120
+T00 ERR ... 2023-9-1 5:22:41 iter       Search Space    Norm
+T00 ERR ... 2023-9-1 5:22:41    0           20   1.28e-01         0.00% converged
+T00 ERR ... 2023-9-1 5:22:41    1           35   1.41e-02         0.00% converged
+T00 ERR ... 2023-9-1 5:22:41    2           50   8.61e-04        10.00% converged
+T00 ERR ... 2023-9-1 5:22:41    3           62   2.81e-05        100.00% converged
+T00 ERR ... 2023-9-1 5:22:41 Davidson converged after 3 iterations.
+T00 ERR ... 2023-9-1 5:22:41-----------------------------------
+T00 ERR ... 2023-9-1 5:22:41- Davidson ran for 0.015281318secs.
+T00 ERR ... 2023-9-1 5:22:41-----------------------------------
+T00 ERR ... 2023-9-1 5:22:41 Solved BSE for triplets
 T00 ERR ...   ====== triplet energies (eV) ======
 T00 ERR ...   T =    1 Omega = +11.591622701921 eV  lamdba = +106.97 nm &lt;FT&gt; = +22.7934 &lt;K_d&gt; = -11.2018
 T00 ERR ...
@@ -15425,47 +15425,47 @@ <h2>QMMM calculations<a class="headerlink" href="#QMMM-calculations" title="Perm
 T00 ERR ...
 T00 ERR ...   T =    7 Omega = +13.942229649741 eV  lamdba = +88.94 nm &lt;FT&gt; = +22.3946 &lt;K_d&gt; = -8.4523
 T00 ERR ...
-T00 ERR ...   T =    8 Omega = +14.130018412425 eV  lamdba = +87.76 nm &lt;FT&gt; = +22.7319 &lt;K_d&gt; = -8.6019
+T00 ERR ...   T =    8 Omega = +14.130018412426 eV  lamdba = +87.76 nm &lt;FT&gt; = +22.7319 &lt;K_d&gt; = -8.6019
 T00 ERR ...            HOMO-0   -&gt; LUMO+1    : 72.1%
 T00 ERR ...
 T00 ERR ...   T =    9 Omega = +14.226017803698 eV  lamdba = +87.16 nm &lt;FT&gt; = +22.8417 &lt;K_d&gt; = -8.6157
 T00 ERR ...
-T00 ERR ...   T =   10 Omega = +14.373871220742 eV  lamdba = +86.27 nm &lt;FT&gt; = +22.8652 &lt;K_d&gt; = -8.4914
+T00 ERR ...   T =   10 Omega = +14.373871220743 eV  lamdba = +86.27 nm &lt;FT&gt; = +22.8652 &lt;K_d&gt; = -8.4914
 T00 ERR ...            HOMO-2   -&gt; LUMO+2    : 57.1%
 T00 ERR ...
-T00 ERR ... 2023-8-25 5:24:52 Setup Full singlet hamiltonian
-T00 ERR ... 2023-8-25 5:24:52 Davidson Solver using 2 threads.
-T00 ERR ... 2023-8-25 5:24:52 Tolerance : 0.0001
-T00 ERR ... 2023-8-25 5:24:52 DPR Correction
-T00 ERR ... 2023-8-25 5:24:52 Matrix size : 120x120
-T00 ERR ... 2023-8-25 5:24:52 iter      Search Space    Norm
-T00 ERR ... 2023-8-25 5:24:52    0           20          1.28e-01         0.00% converged
-T00 ERR ... 2023-8-25 5:24:52    1           35          1.29e-02         0.00% converged
-T00 ERR ... 2023-8-25 5:24:52    2           50          9.32e-04        40.00% converged
-T00 ERR ... 2023-8-25 5:24:52    3           61          3.38e-05        100.00% converged
-T00 ERR ... 2023-8-25 5:24:52 Davidson converged after 3 iterations.
-T00 ERR ... 2023-8-25 5:24:52-----------------------------------
-T00 ERR ... 2023-8-25 5:24:52- Davidson ran for 0.012859597secs.
-T00 ERR ... 2023-8-25 5:24:52-----------------------------------
-T00 ERR ... 2023-8-25 5:24:52 Solved BSE for singlets
+T00 ERR ... 2023-9-1 5:22:41 Setup Full singlet hamiltonian
+T00 ERR ... 2023-9-1 5:22:41 Davidson Solver using 2 threads.
+T00 ERR ... 2023-9-1 5:22:41 Tolerance : 0.0001
+T00 ERR ... 2023-9-1 5:22:41 DPR Correction
+T00 ERR ... 2023-9-1 5:22:41 Matrix size : 120x120
+T00 ERR ... 2023-9-1 5:22:41 iter       Search Space    Norm
+T00 ERR ... 2023-9-1 5:22:41    0           20   1.28e-01         0.00% converged
+T00 ERR ... 2023-9-1 5:22:41    1           35   1.29e-02         0.00% converged
+T00 ERR ... 2023-9-1 5:22:41    2           50   9.32e-04        40.00% converged
+T00 ERR ... 2023-9-1 5:22:41    3           61   3.38e-05        100.00% converged
+T00 ERR ... 2023-9-1 5:22:41 Davidson converged after 3 iterations.
+T00 ERR ... 2023-9-1 5:22:41-----------------------------------
+T00 ERR ... 2023-9-1 5:22:41- Davidson ran for 0.012444915secs.
+T00 ERR ... 2023-9-1 5:22:41-----------------------------------
+T00 ERR ... 2023-9-1 5:22:41 Solved BSE for singlets
 T00 ERR ...   ====== singlet energies (eV) ======
 T00 ERR ...   S =    1 Omega = +13.839021873090 eV  lamdba = +89.60 nm &lt;FT&gt; = +21.2209 &lt;K_x&gt; = +0.9784 &lt;K_d&gt; = -8.3602
 T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.5296 dy = -0.4114 dz = +0.3392 |d|^2 = +0.5647 f = +0.1915
 T00 ERR ...            HOMO-0   -&gt; LUMO+0    : 98.7%
 T00 ERR ...
 T00 ERR ...   S =    2 Omega = +13.900473161880 eV  lamdba = +89.21 nm &lt;FT&gt; = +21.2941 &lt;K_x&gt; = +1.0297 &lt;K_d&gt; = -8.4233
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1930 dy = -0.6254 dz = -0.4737 |d|^2 = +0.6528 f = +0.2223
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1930 dy = +0.6254 dz = +0.4737 |d|^2 = +0.6528 f = +0.2223
 T00 ERR ...            HOMO-1   -&gt; LUMO+0    : 97.0%
 T00 ERR ...
 T00 ERR ...   S =    3 Omega = +13.965874301220 eV  lamdba = +88.79 nm &lt;FT&gt; = +21.3569 &lt;K_x&gt; = +1.1849 &lt;K_d&gt; = -8.5759
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.6224 dy = -0.3166 dz = +0.6421 |d|^2 = +0.8999 f = +0.3079
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.6224 dy = +0.3166 dz = -0.6421 |d|^2 = +0.8999 f = +0.3079
 T00 ERR ...            HOMO-2   -&gt; LUMO+0    : 97.5%
 T00 ERR ...
 T00 ERR ...   S =    4 Omega = +14.551521590708 eV  lamdba = +85.21 nm &lt;FT&gt; = +22.7172 &lt;K_x&gt; = +0.3379 &lt;K_d&gt; = -8.5036
 T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1697 dy = +0.0691 dz = -0.0427 |d|^2 = +0.0354 f = +0.0126
 T00 ERR ...            HOMO-0   -&gt; LUMO+1    : 76.9%
 T00 ERR ...
-T00 ERR ...   S =    5 Omega = +14.601199370555 eV  lamdba = +84.92 nm &lt;FT&gt; = +22.7829 &lt;K_x&gt; = +0.3222 &lt;K_d&gt; = -8.5039
+T00 ERR ...   S =    5 Omega = +14.601199370556 eV  lamdba = +84.92 nm &lt;FT&gt; = +22.7829 &lt;K_x&gt; = +0.3222 &lt;K_d&gt; = -8.5039
 T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0465 dy = -0.1282 dz = -0.2142 |d|^2 = +0.0645 f = +0.0231
 T00 ERR ...            HOMO-1   -&gt; LUMO+1    : 60.4%
 T00 ERR ...
@@ -15476,53 +15476,53 @@ <h2>QMMM calculations<a class="headerlink" href="#QMMM-calculations" title="Perm
 T00 ERR ...   S =    7 Omega = +14.990522848015 eV  lamdba = +82.72 nm &lt;FT&gt; = +22.8541 &lt;K_x&gt; = +0.7066 &lt;K_d&gt; = -8.5702
 T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0542 dy = -0.0870 dz = -0.0606 |d|^2 = +0.0142 f = +0.0052
 T00 ERR ...
-T00 ERR ...   S =    8 Omega = +15.014389990470 eV  lamdba = +82.59 nm &lt;FT&gt; = +22.9061 &lt;K_x&gt; = +0.6675 &lt;K_d&gt; = -8.5592
+T00 ERR ...   S =    8 Omega = +15.014389990471 eV  lamdba = +82.59 nm &lt;FT&gt; = +22.9061 &lt;K_x&gt; = +0.6675 &lt;K_d&gt; = -8.5592
 T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0192 dy = -0.0442 dz = +0.0312 |d|^2 = +0.0033 f = +0.0012
 T00 ERR ...            HOMO-2   -&gt; LUMO+3    : 70.2%
 T00 ERR ...
-T00 ERR ...   S =    9 Omega = +15.999102976035 eV  lamdba = +77.50 nm &lt;FT&gt; = +23.1687 &lt;K_x&gt; = +2.1895 &lt;K_d&gt; = -9.3590
+T00 ERR ...   S =    9 Omega = +15.999102976036 eV  lamdba = +77.50 nm &lt;FT&gt; = +23.1687 &lt;K_x&gt; = +2.1895 &lt;K_d&gt; = -9.3590
 T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.8962 dy = -0.8748 dz = +0.5851 |d|^2 = +1.9108 f = +0.7490
 T00 ERR ...            HOMO-2   -&gt; LUMO+1    : 60.3%
 T00 ERR ...
 T00 ERR ...   S =   10 Omega = +16.031749344903 eV  lamdba = +77.35 nm &lt;FT&gt; = +23.2249 &lt;K_x&gt; = +2.2793 &lt;K_d&gt; = -9.4725
 T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.4357 dy = +1.0789 dz = +0.8320 |d|^2 = +2.0461 f = +0.8037
 T00 ERR ...
-T00 ERR ... 2023-8-25 5:24:52 BSE calculation took 0.028121231 seconds.
-T00 ERR ... 2023-8-25 5:24:52 GWBSE calculation finished
+T00 ERR ... 2023-9-1 5:22:41 BSE calculation took 0.031260337 seconds.
+T00 ERR ... 2023-9-1 5:22:41 GWBSE calculation finished
 T00 ERR ... Next State is: s1
-T00 ERR ... 2023-8-25 5:24:52 Evaluating polarregion 1
-T00 ERR ... 2023-8-25 5:24:52 Evaluating interaction between polarregion 1 and qmregion 0
+T00 ERR ... 2023-9-1 5:22:41 Evaluating polarregion 1
+T00 ERR ... 2023-9-1 5:22:41 Evaluating interaction between polarregion 1 and qmregion 0
 T00 ERR ... Next State is: s1
-T00 ERR ... 2023-8-25 5:24:52 Evaluating interaction between polarregion 1 and staticregion 2
-T00 ERR ... 2023-8-25 5:24:52 Starting Solving for classical polarization with 1380 degrees of freedom.
-T00 ERR ... 2023-8-25 5:24:52 CG: #iterations: 3, estimated error: 4.09466171254e-05
+T00 ERR ... 2023-9-1 5:22:41 Evaluating interaction between polarregion 1 and staticregion 2
+T00 ERR ... 2023-9-1 5:22:41 Starting Solving for classical polarization with 1380 degrees of freedom.
+T00 ERR ... 2023-9-1 5:22:41 CG: #iterations: 3, estimated error: 4.09466171215e-05
 T00 ERR ...   Total static energy [hrt]= 0.0009102654542
 T00 ERR ...   Total polar energy [hrt]= 0.0008027741751
 T00 ERR ...  Total energy [hrt]= 0.001713039629
-T00 ERR ... 2023-8-25 5:24:52 Evaluating staticregion 2
-T00 ERR ... 2023-8-25 5:24:52 Writing checkpoint to checkpoint_iter_6.hdf5
-T00 ERR ...  Region:qmregion 0 is not converged deltaE=2.792139747e-05 RMS Dmat=0.001340916579 MaxDmat=0.007730807228
-T00 ERR ... 2023-8-25 5:24:53 Region:polarregion 1 is converged deltaE=1.394087917e-05
-T00 ERR ... 2023-8-25 5:24:53 --Total Energy all regions -39.72070933
-T00 ERR ... 2023-8-25 5:24:53 --Inter Region SCF Iteration 7 of 50
-T00 ERR ... 2023-8-25 5:24:53 Evaluating qmregion 0
-T00 ERR ... 2023-8-25 5:24:53 Evaluating interaction between qmregion 0 and polarregion 1
-T00 ERR ... 2023-8-25 5:24:53 Evaluating interaction between qmregion 0 and staticregion 2
+T00 ERR ... 2023-9-1 5:22:41 Evaluating staticregion 2
+T00 ERR ... 2023-9-1 5:22:41 Writing checkpoint to checkpoint_iter_6.hdf5
+T00 ERR ...  Region:qmregion 0 is not converged deltaE=2.792139749e-05 RMS Dmat=0.001340916579 MaxDmat=0.007730807227
+T00 ERR ... 2023-9-1 5:22:42 Region:polarregion 1 is converged deltaE=1.394087917e-05
+T00 ERR ... 2023-9-1 5:22:42 --Total Energy all regions -39.72070933
+T00 ERR ... 2023-9-1 5:22:42 --Inter Region SCF Iteration 7 of 50
+T00 ERR ... 2023-9-1 5:22:42 Evaluating qmregion 0
+T00 ERR ... 2023-9-1 5:22:42 Evaluating interaction between qmregion 0 and polarregion 1
+T00 ERR ... 2023-9-1 5:22:42 Evaluating interaction between qmregion 0 and staticregion 2
 T00 ERR ... Running DFT calculation
-T00 ERR ... 2023-8-25 5:24:53 Using 2 threads
-T00 ERR ... 2023-8-25 5:24:53 Using native Eigen implementation, no BLAS overload
+T00 ERR ... 2023-9-1 5:22:42 Using 2 threads
+T00 ERR ... 2023-9-1 5:22:42 Using native Eigen implementation, no BLAS overload
 T00 ERR ...  Molecule Coordinates [A]
 T00 ERR ...   C   +30.3000 +1.2704 +5.5205
 T00 ERR ...   H   +31.2392 +1.4802 +6.0301
 T00 ERR ...   H   +30.4910 +0.6554 +4.6433
 T00 ERR ...   H   +29.8500 +2.2100 +5.2100
 T00 ERR ...   H   +29.6200 +0.7500 +6.2000
-T00 ERR ... 2023-8-25 5:24:53 Loaded DFT Basis Set 3-21G with 17 functions
-T00 ERR ... 2023-8-25 5:24:53 Loaded AUX Basis Set aux-def2-svp with 104 functions
-T00 ERR ... 2023-8-25 5:24:53 Total number of electrons: 10
-T00 ERR ... 2023-8-25 5:24:53 Smallest value of AOOverlap matrix is 0.03364074275
-T00 ERR ... 2023-8-25 5:24:53 Removed 0 basisfunction from inverse overlap matrix
-T00 ERR ... 2023-8-25 5:24:53 Convergence Options:
+T00 ERR ... 2023-9-1 5:22:42 Loaded DFT Basis Set 3-21G with 17 functions
+T00 ERR ... 2023-9-1 5:22:42 Loaded AUX Basis Set aux-def2-svp with 104 functions
+T00 ERR ... 2023-9-1 5:22:42 Total number of electrons: 10
+T00 ERR ... 2023-9-1 5:22:42 Smallest value of AOOverlap matrix is 0.03364074275
+T00 ERR ... 2023-9-1 5:22:42 Removed 0 basisfunction from inverse overlap matrix
+T00 ERR ... 2023-9-1 5:22:42 Convergence Options:
 T00 ERR ...              Delta E [Ha]: 1e-07
 T00 ERR ...              DIIS max error: 1e-07
 T00 ERR ...              DIIS histlength: 20
@@ -15532,10 +15532,10 @@ <h2>QMMM calculations<a class="headerlink" href="#QMMM-calculations" title="Perm
 T00 ERR ...              Levelshift[Ha]: 0
 T00 ERR ...              Levelshift end: 0.2
 T00 ERR ...              Mixing Parameter alpha: 0.7
-T00 ERR ... 2023-8-25 5:24:53 Setup invariant parts of Electron Repulsion integrals
-T00 ERR ... 2023-8-25 5:24:53 Constructed independent particle hamiltonian
-T00 ERR ... 2023-8-25 5:24:53 Nuclear Repulsion Energy is 13.4434088
-T00 ERR ... 2023-8-25 5:24:53 1350 External sites
+T00 ERR ... 2023-9-1 5:22:42 Setup invariant parts of Electron Repulsion integrals
+T00 ERR ... 2023-9-1 5:22:42 Constructed independent particle hamiltonian
+T00 ERR ... 2023-9-1 5:22:42 Nuclear Repulsion Energy is 13.4434088
+T00 ERR ... 2023-9-1 5:22:42 1350 External sites
 T00 ERR ...  Name      Coordinates[a0]     charge[e]         dipole[e*a0]
 T00 ERR ...   C   +63.8902 +7.9543 +11.0171   -0.3282   +0.0089 +0.0010 -0.0060
 T00 ERR ...   H   +62.3892 +6.5470 +10.9796   +0.0824   +0.0094 +0.0028 -0.0001
@@ -15589,78 +15589,78 @@ <h2>QMMM calculations<a class="headerlink" href="#QMMM-calculations" title="Perm
 T00 ERR ...   H   +63.3627 +17.1020 +18.3492   +0.0819   -0.0014 -0.0005 +0.0014
 T00 ERR ...               ... (1300 sites not displayed)
 
-T00 ERR ... 2023-8-25 5:24:53 Filled DFT external multipole potential matrix
-T00 ERR ... 2023-8-25 5:24:53 Nuclei-external site interaction energy 0.0204347161
-T00 ERR ... 2023-8-25 5:24:53 Using hybrid functional with alpha=0.25
-T00 ERR ... 2023-8-25 5:24:53 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH
-T00 ERR ... 2023-8-25 5:24:53 Setup Initial Guess using: atom
-T00 ERR ... 2023-8-25 5:24:53 Calculating atom density for Cadding at
+T00 ERR ... 2023-9-1 5:22:42 Filled DFT external multipole potential matrix
+T00 ERR ... 2023-9-1 5:22:42 Nuclei-external site interaction energy 0.0204347161
+T00 ERR ... 2023-9-1 5:22:42 Using hybrid functional with alpha=0.25
+T00 ERR ... 2023-9-1 5:22:42 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH
+T00 ERR ... 2023-9-1 5:22:42 Setup Initial Guess using: atom
+T00 ERR ... 2023-9-1 5:22:42 Calculating atom density for Cadding at
  position
 
-T00 ERR ... 2023-8-25 5:24:54 Calculating atom density for Hadding at
+T00 ERR ... 2023-9-1 5:22:43 Calculating atom density for Hadding at
  position
 
-T00 ERR ... 2023-8-25 5:24:54 STARTING SCF cycle
+T00 ERR ... 2023-9-1 5:22:43 STARTING SCF cycle
 T00 ERR ...  --------------------------------------------------------------------------
 T00 ERR ...
-T00 ERR ... 2023-8-25 5:24:54 Iteration 1 of 100
-T00 ERR ... 2023-8-25 5:24:54 Total Energy -40.1456786595
-T00 ERR ... 2023-8-25 5:24:54 DIIs error 0.219656579317
-T00 ERR ... 2023-8-25 5:24:54 Delta Etot 0
-T00 ERR ...
-T00 ERR ... 2023-8-25 5:24:54 Iteration 2 of 100
-T00 ERR ... 2023-8-25 5:24:54 Total Energy -40.1815970641
-T00 ERR ... 2023-8-25 5:24:54 DIIs error 0.128764124506
-T00 ERR ... 2023-8-25 5:24:54 Delta Etot -0.0359184046258
-T00 ERR ...
-T00 ERR ... 2023-8-25 5:24:54 Iteration 3 of 100
-T00 ERR ... 2023-8-25 5:24:54 Total Energy -40.1980712894
-T00 ERR ... 2023-8-25 5:24:54 DIIs error 0.079338060238
-T00 ERR ... 2023-8-25 5:24:54 Delta Etot -0.0164742252933
-T00 ERR ...
-T00 ERR ... 2023-8-25 5:24:54 Iteration 4 of 100
-T00 ERR ... 2023-8-25 5:24:54 Total Energy -40.2287320064
-T00 ERR ... 2023-8-25 5:24:54 DIIs error 0.0296189713791
-T00 ERR ... 2023-8-25 5:24:54 Delta Etot -0.0306607169967
-T00 ERR ...
-T00 ERR ... 2023-8-25 5:24:54 Iteration 5 of 100
-T00 ERR ... 2023-8-25 5:24:55 Total Energy -40.2286241232
-T00 ERR ... 2023-8-25 5:24:55 DIIs error 0.0311990138352
-T00 ERR ... 2023-8-25 5:24:55 Delta Etot 0.00010788317428
-T00 ERR ...
-T00 ERR ... 2023-8-25 5:24:55 Iteration 6 of 100
-T00 ERR ... 2023-8-25 5:24:55 Total Energy -40.2309754546
-T00 ERR ... 2023-8-25 5:24:55 DIIs error 0.00031895265482
-T00 ERR ... 2023-8-25 5:24:55 Delta Etot -0.00235133140113
-T00 ERR ...
-T00 ERR ... 2023-8-25 5:24:55 Iteration 7 of 100
-T00 ERR ... 2023-8-25 5:24:55 Total Energy -40.2309757095
-T00 ERR ... 2023-8-25 5:24:55 DIIs error 2.04390221332e-05
-T00 ERR ... 2023-8-25 5:24:55 Delta Etot -2.54900740515e-07
-T00 ERR ...
-T00 ERR ... 2023-8-25 5:24:55 Iteration 8 of 100
-T00 ERR ... 2023-8-25 5:24:55 Total Energy -40.2309757098
-T00 ERR ... 2023-8-25 5:24:55 DIIs error 1.08213101778e-05
-T00 ERR ... 2023-8-25 5:24:55 Delta Etot -2.4324720016e-10
-T00 ERR ...
-T00 ERR ... 2023-8-25 5:24:55 Iteration 9 of 100
-T00 ERR ... 2023-8-25 5:24:55 Total Energy -40.2309757102
-T00 ERR ... 2023-8-25 5:24:55 DIIs error 3.48776079548e-06
-T00 ERR ... 2023-8-25 5:24:55 Delta Etot -3.89377419197e-10
-T00 ERR ...
-T00 ERR ... 2023-8-25 5:24:55 Iteration 10 of 100
-T00 ERR ... 2023-8-25 5:24:55 Total Energy -40.2309757102
-T00 ERR ... 2023-8-25 5:24:55 DIIs error 9.08746746669e-07
-T00 ERR ... 2023-8-25 5:24:55 Delta Etot -4.49915660283e-11
-T00 ERR ...
-T00 ERR ... 2023-8-25 5:24:55 Iteration 11 of 100
-T00 ERR ... 2023-8-25 5:24:55 Total Energy -40.2309757102
-T00 ERR ... 2023-8-25 5:24:55 DIIs error 1.36399768542e-09
-T00 ERR ... 2023-8-25 5:24:55 Delta Etot -2.95585778076e-12
-T00 ERR ... 2023-8-25 5:24:55 Total Energy has converged to -2.95585778e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36399769e-09
-T00 ERR ... 2023-8-25 5:24:55 Final Single Point Energy -40.2309757102 Ha
-T00 ERR ... 2023-8-25 5:24:55 Final Local Exc contribution -5.18429667271 Ha
-T00 ERR ... 2023-8-25 5:24:55 Final Non Local Ex contribution -1.63926630408 Ha
+T00 ERR ... 2023-9-1 5:22:43 Iteration 1 of 100
+T00 ERR ... 2023-9-1 5:22:43 Total Energy -40.1456786595
+T00 ERR ... 2023-9-1 5:22:43 DIIs error 0.219656579317
+T00 ERR ... 2023-9-1 5:22:43 Delta Etot 0
+T00 ERR ...
+T00 ERR ... 2023-9-1 5:22:43 Iteration 2 of 100
+T00 ERR ... 2023-9-1 5:22:43 Total Energy -40.1815970641
+T00 ERR ... 2023-9-1 5:22:43 DIIs error 0.128764124506
+T00 ERR ... 2023-9-1 5:22:43 Delta Etot -0.0359184046258
+T00 ERR ...
+T00 ERR ... 2023-9-1 5:22:43 Iteration 3 of 100
+T00 ERR ... 2023-9-1 5:22:43 Total Energy -40.1980712894
+T00 ERR ... 2023-9-1 5:22:43 DIIs error 0.079338060238
+T00 ERR ... 2023-9-1 5:22:43 Delta Etot -0.0164742252934
+T00 ERR ...
+T00 ERR ... 2023-9-1 5:22:43 Iteration 4 of 100
+T00 ERR ... 2023-9-1 5:22:43 Total Energy -40.2287320064
+T00 ERR ... 2023-9-1 5:22:43 DIIs error 0.0296189713791
+T00 ERR ... 2023-9-1 5:22:43 Delta Etot -0.0306607169966
+T00 ERR ...
+T00 ERR ... 2023-9-1 5:22:43 Iteration 5 of 100
+T00 ERR ... 2023-9-1 5:22:43 Total Energy -40.2286241232
+T00 ERR ... 2023-9-1 5:22:43 DIIs error 0.0311990138352
+T00 ERR ... 2023-9-1 5:22:43 Delta Etot 0.000107883174323
+T00 ERR ...
+T00 ERR ... 2023-9-1 5:22:43 Iteration 6 of 100
+T00 ERR ... 2023-9-1 5:22:44 Total Energy -40.2309754546
+T00 ERR ... 2023-9-1 5:22:44 DIIs error 0.000318952654841
+T00 ERR ... 2023-9-1 5:22:44 Delta Etot -0.00235133140115
+T00 ERR ...
+T00 ERR ... 2023-9-1 5:22:44 Iteration 7 of 100
+T00 ERR ... 2023-9-1 5:22:44 Total Energy -40.2309757095
+T00 ERR ... 2023-9-1 5:22:44 DIIs error 2.04390221364e-05
+T00 ERR ... 2023-9-1 5:22:44 Delta Etot -2.54900712093e-07
+T00 ERR ...
+T00 ERR ... 2023-9-1 5:22:44 Iteration 8 of 100
+T00 ERR ... 2023-9-1 5:22:44 Total Energy -40.2309757098
+T00 ERR ... 2023-9-1 5:22:44 DIIs error 1.08213101812e-05
+T00 ERR ... 2023-9-1 5:22:44 Delta Etot -2.43261411015e-10
+T00 ERR ...
+T00 ERR ... 2023-9-1 5:22:44 Iteration 9 of 100
+T00 ERR ... 2023-9-1 5:22:44 Total Energy -40.2309757102
+T00 ERR ... 2023-9-1 5:22:44 DIIs error 3.48776078849e-06
+T00 ERR ... 2023-9-1 5:22:44 Delta Etot -3.89391630051e-10
+T00 ERR ...
+T00 ERR ... 2023-9-1 5:22:44 Iteration 10 of 100
+T00 ERR ... 2023-9-1 5:22:44 Total Energy -40.2309757102
+T00 ERR ... 2023-9-1 5:22:44 DIIs error 9.08746730954e-07
+T00 ERR ... 2023-9-1 5:22:44 Delta Etot -4.49986714557e-11
+T00 ERR ...
+T00 ERR ... 2023-9-1 5:22:44 Iteration 11 of 100
+T00 ERR ... 2023-9-1 5:22:44 Total Energy -40.2309757102
+T00 ERR ... 2023-9-1 5:22:44 DIIs error 1.36400581557e-09
+T00 ERR ... 2023-9-1 5:22:44 Delta Etot -2.99138491755e-12
+T00 ERR ... 2023-9-1 5:22:44 Total Energy has converged to -2.99138492e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36400582e-09
+T00 ERR ... 2023-9-1 5:22:44 Final Single Point Energy -40.2309757102 Ha
+T00 ERR ... 2023-9-1 5:22:44 Final Local Exc contribution -5.18429667271 Ha
+T00 ERR ... 2023-9-1 5:22:44 Final Non Local Ex contribution -1.63926630408 Ha
 T00 ERR ...   Orbital energies:
 T00 ERR ...   index occupation energy(Hartree)
 T00 ERR ...      0      2   -10.1479503288
@@ -15680,17 +15680,17 @@ <h2>QMMM calculations<a class="headerlink" href="#QMMM-calculations" title="Perm
 T00 ERR ...     14      0   +1.0904089753
 T00 ERR ...     15      0   +1.0921192259
 T00 ERR ...     16      0   +1.7121060048
-T00 ERR ... 2023-8-25 5:24:55 Electric Dipole is[e*bohr]:
-                 dx=0.019166430632
+T00 ERR ... 2023-9-1 5:22:44 Electric Dipole is[e*bohr]:
+                 dx=0.0191664306319
                  dy=0.0353304094202
                  dz=-0.014266790291
 T00 ERR ... Writing result to temp.orb
-T00 ERR ... 2023-8-25 5:24:55 DFT calculation took 2.781248958 seconds.
-T00 ERR ... 2023-8-25 5:24:55 RPA level range [0:16]
-T00 ERR ... 2023-8-25 5:24:55 GW  level range [0:16]
-T00 ERR ... 2023-8-25 5:24:55 BSE level range occ[0:4]  virt[5:16]
+T00 ERR ... 2023-9-1 5:22:44 DFT calculation took 2.632985641 seconds.
+T00 ERR ... 2023-9-1 5:22:44 RPA level range [0:16]
+T00 ERR ... 2023-9-1 5:22:44 GW  level range [0:16]
+T00 ERR ... 2023-9-1 5:22:44 BSE level range occ[0:4]  virt[5:16]
 T00 ERR ...  BSE type: full
-T00 ERR ... 2023-8-25 5:24:55 BSE Hamiltonian has size 120x120
+T00 ERR ... 2023-9-1 5:22:44 BSE Hamiltonian has size 120x120
 T00 ERR ...  BSE without Hqp offdiagonal elements
 T00 ERR ...  Running GW as: G0W0
 T00 ERR ...  qp_sc_limit [Hartree]: 1e-05
@@ -15705,26 +15705,26 @@ <h2>QMMM calculations<a class="headerlink" href="#QMMM-calculations" title="Perm
 T00 ERR ...  QP solver: grid
 T00 ERR ...  QP grid steps: 1001
 T00 ERR ...  QP grid spacing: 0.001
-T00 ERR ... 2023-8-25 5:24:55 Using 2 threads
-T00 ERR ... 2023-8-25 5:24:55 Using native Eigen implementation, no BLAS overload
-T00 ERR ... 2023-8-25 5:24:55 Molecule Coordinates [A]
+T00 ERR ... 2023-9-1 5:22:44 Using 2 threads
+T00 ERR ... 2023-9-1 5:22:44 Using native Eigen implementation, no BLAS overload
+T00 ERR ... 2023-9-1 5:22:44 Molecule Coordinates [A]
 T00 ERR ...     0    C   30.3000 1.2704 5.5205
 T00 ERR ...     1    H   31.2392 1.4802 6.0301
 T00 ERR ...     2    H   30.4910 0.6554 4.6433
 T00 ERR ...     3    H   29.8500 2.2100 5.2100
 T00 ERR ...     4    H   29.6200 0.7500 6.2000
-T00 ERR ... 2023-8-25 5:24:55 DFT data was created by xtp
-T00 ERR ... 2023-8-25 5:24:55 Loaded DFT Basis Set 3-21G
-T00 ERR ... 2023-8-25 5:24:55 Filled DFT Basis of size 17
-T00 ERR ... 2023-8-25 5:24:55 Loaded Auxbasis Set aux-def2-svp
-T00 ERR ... 2023-8-25 5:24:55 Filled Auxbasis of size 104
-T00 ERR ... 2023-8-25 5:24:55 Calculating Mmn_beta (3-center-repulsion x orbitals)
-T00 ERR ... 2023-8-25 5:24:55 Calculated Mmn_beta (3-center-repulsion x orbitals)
-T00 ERR ... 2023-8-25 5:24:55 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH
-T00 ERR ... 2023-8-25 5:24:56 Set hybrid exchange factor: 0.25
-T00 ERR ... 2023-8-25 5:24:56 Calculated exchange-correlation expectation values
-T00 ERR ... 2023-8-25 5:24:56 Calculated Hartree exchange contribution
-T00 ERR ... 2023-8-25 5:24:56 Scissor shifting DFT energies by: 0 Hrt
+T00 ERR ... 2023-9-1 5:22:44 DFT data was created by xtp
+T00 ERR ... 2023-9-1 5:22:44 Loaded DFT Basis Set 3-21G
+T00 ERR ... 2023-9-1 5:22:44 Filled DFT Basis of size 17
+T00 ERR ... 2023-9-1 5:22:44 Loaded Auxbasis Set aux-def2-svp
+T00 ERR ... 2023-9-1 5:22:44 Filled Auxbasis of size 104
+T00 ERR ... 2023-9-1 5:22:44 Calculating Mmn_beta (3-center-repulsion x orbitals)
+T00 ERR ... 2023-9-1 5:22:44 Calculated Mmn_beta (3-center-repulsion x orbitals)
+T00 ERR ... 2023-9-1 5:22:44 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH
+T00 ERR ... 2023-9-1 5:22:44 Set hybrid exchange factor: 0.25
+T00 ERR ... 2023-9-1 5:22:44 Calculated exchange-correlation expectation values
+T00 ERR ... 2023-9-1 5:22:44 Calculated Hartree exchange contribution
+T00 ERR ... 2023-9-1 5:22:44 Scissor shifting DFT energies by: 0 Hrt
 T00 ERR ...   ====== Perturbative quasiparticle energies (Hartree) ======
 T00 ERR ...    DeltaHLGap = +0.215513 Hartree
 T00 ERR ...   Level =    0 DFT = -10.1480 VXC = -1.7031 S-X = -2.6689 S-C = +0.5631 GWA = -10.5506
@@ -15744,8 +15744,8 @@ <h2>QMMM calculations<a class="headerlink" href="#QMMM-calculations" title="Perm
 T00 ERR ...   Level =   14 DFT = +1.0904 VXC = -0.3953 S-X = -0.1271 S-C = -0.1730 GWA = +1.1857
 T00 ERR ...   Level =   15 DFT = +1.0921 VXC = -0.3946 S-X = -0.1268 S-C = -0.1726 GWA = +1.1873
 T00 ERR ...   Level =   16 DFT = +1.7121 VXC = -0.3559 S-X = -0.1045 S-C = -0.0297 GWA = +1.9338
-T00 ERR ... 2023-8-25 5:24:56 Calculated offdiagonal part of Sigma
-T00 ERR ... 2023-8-25 5:24:56 Full quasiparticle Hamiltonian
+T00 ERR ... 2023-9-1 5:22:44 Calculated offdiagonal part of Sigma
+T00 ERR ... 2023-9-1 5:22:44 Full quasiparticle Hamiltonian
 T00 ERR ...   ====== Diagonalized quasiparticle energies (Hartree) ======
 T00 ERR ...   Level =    0 PQP = -10.550600 DQP = -10.550785
 T00 ERR ...   Level =    1 PQP = -0.824114 DQP = -0.824558
@@ -15764,25 +15764,25 @@ <h2>QMMM calculations<a class="headerlink" href="#QMMM-calculations" title="Perm
 T00 ERR ...   Level =   14 PQP = +1.185697 DQP = +1.191519
 T00 ERR ...   Level =   15 PQP = +1.187298 DQP = +1.289809
 T00 ERR ...   Level =   16 PQP = +1.933787 DQP = +1.947618
-T00 ERR ... 2023-8-25 5:24:56 Diagonalized QP Hamiltonian
-T00 ERR ... 2023-8-25 5:24:56 GW calculation took 0.201227819 seconds.
-T00 ERR ... 2023-8-25 5:24:56 Setup Full triplet hamiltonian
-T00 ERR ... 2023-8-25 5:24:56 Davidson Solver using 2 threads.
-T00 ERR ... 2023-8-25 5:24:56 Tolerance : 0.0001
-T00 ERR ... 2023-8-25 5:24:56 DPR Correction
-T00 ERR ... 2023-8-25 5:24:56 Matrix size : 120x120
-T00 ERR ... 2023-8-25 5:24:56 iter      Search Space    Norm
-T00 ERR ... 2023-8-25 5:24:56    0           20          1.28e-01         0.00% converged
-T00 ERR ... 2023-8-25 5:24:56    1           35          1.41e-02         0.00% converged
-T00 ERR ... 2023-8-25 5:24:56    2           50          8.60e-04        10.00% converged
-T00 ERR ... 2023-8-25 5:24:56    3           62          2.81e-05        100.00% converged
-T00 ERR ... 2023-8-25 5:24:56 Davidson converged after 3 iterations.
-T00 ERR ... 2023-8-25 5:24:56-----------------------------------
-T00 ERR ... 2023-8-25 5:24:56- Davidson ran for 0.011974697secs.
-T00 ERR ... 2023-8-25 5:24:56-----------------------------------
-T00 ERR ... 2023-8-25 5:24:56 Solved BSE for triplets
+T00 ERR ... 2023-9-1 5:22:44 Diagonalized QP Hamiltonian
+T00 ERR ... 2023-9-1 5:22:44 GW calculation took 0.186602422 seconds.
+T00 ERR ... 2023-9-1 5:22:44 Setup Full triplet hamiltonian
+T00 ERR ... 2023-9-1 5:22:44 Davidson Solver using 2 threads.
+T00 ERR ... 2023-9-1 5:22:44 Tolerance : 0.0001
+T00 ERR ... 2023-9-1 5:22:44 DPR Correction
+T00 ERR ... 2023-9-1 5:22:44 Matrix size : 120x120
+T00 ERR ... 2023-9-1 5:22:44 iter       Search Space    Norm
+T00 ERR ... 2023-9-1 5:22:44    0           20   1.28e-01         0.00% converged
+T00 ERR ... 2023-9-1 5:22:44    1           35   1.41e-02         0.00% converged
+T00 ERR ... 2023-9-1 5:22:44    2           50   8.60e-04        10.00% converged
+T00 ERR ... 2023-9-1 5:22:44    3           62   2.81e-05        100.00% converged
+T00 ERR ... 2023-9-1 5:22:44 Davidson converged after 3 iterations.
+T00 ERR ... 2023-9-1 5:22:44-----------------------------------
+T00 ERR ... 2023-9-1 5:22:44- Davidson ran for 0.011535914secs.
+T00 ERR ... 2023-9-1 5:22:44-----------------------------------
+T00 ERR ... 2023-9-1 5:22:44 Solved BSE for triplets
 T00 ERR ...   ====== triplet energies (eV) ======
-T00 ERR ...   T =    1 Omega = +11.590948138084 eV  lamdba = +106.98 nm &lt;FT&gt; = +22.7914 &lt;K_d&gt; = -11.2005
+T00 ERR ...   T =    1 Omega = +11.590948138085 eV  lamdba = +106.98 nm &lt;FT&gt; = +22.7914 &lt;K_d&gt; = -11.2005
 T00 ERR ...
 T00 ERR ...   T =    2 Omega = +11.768297558566 eV  lamdba = +105.37 nm &lt;FT&gt; = +22.9504 &lt;K_d&gt; = -11.1822
 T00 ERR ...
@@ -15794,106 +15794,106 @@ <h2>QMMM calculations<a class="headerlink" href="#QMMM-calculations" title="Perm
 T00 ERR ...
 T00 ERR ...   T =    6 Omega = +13.750832863130 eV  lamdba = +90.18 nm &lt;FT&gt; = +22.2956 &lt;K_d&gt; = -8.5448
 T00 ERR ...
-T00 ERR ...   T =    7 Omega = +13.942847602718 eV  lamdba = +88.93 nm &lt;FT&gt; = +22.3950 &lt;K_d&gt; = -8.4521
+T00 ERR ...   T =    7 Omega = +13.942847602719 eV  lamdba = +88.93 nm &lt;FT&gt; = +22.3950 &lt;K_d&gt; = -8.4521
 T00 ERR ...
-T00 ERR ...   T =    8 Omega = +14.129792949683 eV  lamdba = +87.76 nm &lt;FT&gt; = +22.7316 &lt;K_d&gt; = -8.6018
+T00 ERR ...   T =    8 Omega = +14.129792949684 eV  lamdba = +87.76 nm &lt;FT&gt; = +22.7316 &lt;K_d&gt; = -8.6018
 T00 ERR ...            HOMO-0   -&gt; LUMO+1    : 72.0%
 T00 ERR ...
-T00 ERR ...   T =    9 Omega = +14.226230404708 eV  lamdba = +87.16 nm &lt;FT&gt; = +22.8418 &lt;K_d&gt; = -8.6155
+T00 ERR ...   T =    9 Omega = +14.226230404709 eV  lamdba = +87.16 nm &lt;FT&gt; = +22.8418 &lt;K_d&gt; = -8.6155
 T00 ERR ...
-T00 ERR ...   T =   10 Omega = +14.374359431945 eV  lamdba = +86.26 nm &lt;FT&gt; = +22.8657 &lt;K_d&gt; = -8.4913
+T00 ERR ...   T =   10 Omega = +14.374359431946 eV  lamdba = +86.26 nm &lt;FT&gt; = +22.8657 &lt;K_d&gt; = -8.4913
 T00 ERR ...            HOMO-2   -&gt; LUMO+2    : 56.5%
 T00 ERR ...
-T00 ERR ... 2023-8-25 5:24:56 Setup Full singlet hamiltonian
-T00 ERR ... 2023-8-25 5:24:56 Davidson Solver using 2 threads.
-T00 ERR ... 2023-8-25 5:24:56 Tolerance : 0.0001
-T00 ERR ... 2023-8-25 5:24:56 DPR Correction
-T00 ERR ... 2023-8-25 5:24:56 Matrix size : 120x120
-T00 ERR ... 2023-8-25 5:24:56 iter      Search Space    Norm
-T00 ERR ... 2023-8-25 5:24:56    0           20          1.28e-01         0.00% converged
-T00 ERR ... 2023-8-25 5:24:56    1           35          1.29e-02         0.00% converged
-T00 ERR ... 2023-8-25 5:24:56    2           50          9.32e-04        40.00% converged
-T00 ERR ... 2023-8-25 5:24:56    3           61          3.38e-05        100.00% converged
-T00 ERR ... 2023-8-25 5:24:56 Davidson converged after 3 iterations.
-T00 ERR ... 2023-8-25 5:24:56-----------------------------------
-T00 ERR ... 2023-8-25 5:24:56- Davidson ran for 0.018568106secs.
-T00 ERR ... 2023-8-25 5:24:56-----------------------------------
-T00 ERR ... 2023-8-25 5:24:56 Solved BSE for singlets
+T00 ERR ... 2023-9-1 5:22:44 Setup Full singlet hamiltonian
+T00 ERR ... 2023-9-1 5:22:44 Davidson Solver using 2 threads.
+T00 ERR ... 2023-9-1 5:22:44 Tolerance : 0.0001
+T00 ERR ... 2023-9-1 5:22:44 DPR Correction
+T00 ERR ... 2023-9-1 5:22:44 Matrix size : 120x120
+T00 ERR ... 2023-9-1 5:22:44 iter       Search Space    Norm
+T00 ERR ... 2023-9-1 5:22:44    0           20   1.28e-01         0.00% converged
+T00 ERR ... 2023-9-1 5:22:44    1           35   1.29e-02         0.00% converged
+T00 ERR ... 2023-9-1 5:22:44    2           50   9.32e-04        40.00% converged
+T00 ERR ... 2023-9-1 5:22:44    3           61   3.38e-05        100.00% converged
+T00 ERR ... 2023-9-1 5:22:44 Davidson converged after 3 iterations.
+T00 ERR ... 2023-9-1 5:22:44-----------------------------------
+T00 ERR ... 2023-9-1 5:22:44- Davidson ran for 0.012391815secs.
+T00 ERR ... 2023-9-1 5:22:44-----------------------------------
+T00 ERR ... 2023-9-1 5:22:44 Solved BSE for singlets
 T00 ERR ...   ====== singlet energies (eV) ======
 T00 ERR ...   S =    1 Omega = +13.838742603869 eV  lamdba = +89.60 nm &lt;FT&gt; = +21.2209 &lt;K_x&gt; = +0.9779 &lt;K_d&gt; = -8.3600
 T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.5300 dy = +0.4100 dz = -0.3395 |d|^2 = +0.5642 f = +0.1913
 T00 ERR ...            HOMO-0   -&gt; LUMO+0    : 98.7%
 T00 ERR ...
 T00 ERR ...   S =    2 Omega = +13.900151419310 eV  lamdba = +89.21 nm &lt;FT&gt; = +21.2940 &lt;K_x&gt; = +1.0291 &lt;K_d&gt; = -8.4230
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1910 dy = +0.6256 dz = +0.4733 |d|^2 = +0.6519 f = +0.2220
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1910 dy = -0.6256 dz = -0.4733 |d|^2 = +0.6519 f = +0.2220
 T00 ERR ...            HOMO-1   -&gt; LUMO+0    : 97.0%
 T00 ERR ...
 T00 ERR ...   S =    3 Omega = +13.966090966324 eV  lamdba = +88.79 nm &lt;FT&gt; = +21.3572 &lt;K_x&gt; = +1.1855 &lt;K_d&gt; = -8.5766
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.6224 dy = +0.3180 dz = -0.6421 |d|^2 = +0.9008 f = +0.3082
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.6224 dy = -0.3180 dz = +0.6421 |d|^2 = +0.9008 f = +0.3082
 T00 ERR ...            HOMO-2   -&gt; LUMO+0    : 97.5%
 T00 ERR ...
-T00 ERR ...   S =    4 Omega = +14.551305432774 eV  lamdba = +85.22 nm &lt;FT&gt; = +22.7166 &lt;K_x&gt; = +0.3384 &lt;K_d&gt; = -8.5037
+T00 ERR ...   S =    4 Omega = +14.551305432775 eV  lamdba = +85.22 nm &lt;FT&gt; = +22.7166 &lt;K_x&gt; = +0.3384 &lt;K_d&gt; = -8.5037
 T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1701 dy = -0.0698 dz = +0.0436 |d|^2 = +0.0357 f = +0.0127
 T00 ERR ...            HOMO-0   -&gt; LUMO+1    : 76.9%
 T00 ERR ...
-T00 ERR ...   S =    5 Omega = +14.601181237014 eV  lamdba = +84.92 nm &lt;FT&gt; = +22.7825 &lt;K_x&gt; = +0.3228 &lt;K_d&gt; = -8.5041
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0462 dy = -0.1289 dz = -0.2153 |d|^2 = +0.0651 f = +0.0233
+T00 ERR ...   S =    5 Omega = +14.601181237015 eV  lamdba = +84.92 nm &lt;FT&gt; = +22.7825 &lt;K_x&gt; = +0.3228 &lt;K_d&gt; = -8.5041
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0462 dy = +0.1289 dz = +0.2153 |d|^2 = +0.0651 f = +0.0233
 T00 ERR ...            HOMO-1   -&gt; LUMO+1    : 60.5%
 T00 ERR ...
-T00 ERR ...   S =    6 Omega = +14.637336086246 eV  lamdba = +84.71 nm &lt;FT&gt; = +22.8479 &lt;K_x&gt; = +0.2778 &lt;K_d&gt; = -8.4884
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1204 dy = +0.0272 dz = -0.0826 |d|^2 = +0.0221 f = +0.0079
+T00 ERR ...   S =    6 Omega = +14.637336086247 eV  lamdba = +84.71 nm &lt;FT&gt; = +22.8479 &lt;K_x&gt; = +0.2778 &lt;K_d&gt; = -8.4884
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1204 dy = -0.0272 dz = +0.0826 |d|^2 = +0.0221 f = +0.0079
 T00 ERR ...            HOMO-0   -&gt; LUMO+2    : 55.7%
 T00 ERR ...
-T00 ERR ...   S =    7 Omega = +14.990679940380 eV  lamdba = +82.72 nm &lt;FT&gt; = +22.8543 &lt;K_x&gt; = +0.7066 &lt;K_d&gt; = -8.5702
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0541 dy = -0.0875 dz = -0.0599 |d|^2 = +0.0142 f = +0.0052
+T00 ERR ...   S =    7 Omega = +14.990679940381 eV  lamdba = +82.72 nm &lt;FT&gt; = +22.8543 &lt;K_x&gt; = +0.7066 &lt;K_d&gt; = -8.5702
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0541 dy = +0.0875 dz = +0.0599 |d|^2 = +0.0142 f = +0.0052
 T00 ERR ...
-T00 ERR ...   S =    8 Omega = +15.014630558861 eV  lamdba = +82.59 nm &lt;FT&gt; = +22.9065 &lt;K_x&gt; = +0.6672 &lt;K_d&gt; = -8.5591
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0184 dy = +0.0440 dz = -0.0307 |d|^2 = +0.0032 f = +0.0012
+T00 ERR ...   S =    8 Omega = +15.014630558862 eV  lamdba = +82.59 nm &lt;FT&gt; = +22.9065 &lt;K_x&gt; = +0.6672 &lt;K_d&gt; = -8.5591
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0184 dy = -0.0440 dz = +0.0307 |d|^2 = +0.0032 f = +0.0012
 T00 ERR ...            HOMO-2   -&gt; LUMO+3    : 70.4%
 T00 ERR ...
-T00 ERR ...   S =    9 Omega = +15.999045045050 eV  lamdba = +77.50 nm &lt;FT&gt; = +23.1685 &lt;K_x&gt; = +2.1889 &lt;K_d&gt; = -9.3583
+T00 ERR ...   S =    9 Omega = +15.999045045051 eV  lamdba = +77.50 nm &lt;FT&gt; = +23.1685 &lt;K_x&gt; = +2.1889 &lt;K_d&gt; = -9.3583
 T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.8950 dy = -0.8747 dz = +0.5864 |d|^2 = +1.9100 f = +0.7487
 T00 ERR ...            HOMO-2   -&gt; LUMO+1    : 60.4%
 T00 ERR ...
-T00 ERR ...   S =   10 Omega = +16.031795871956 eV  lamdba = +77.35 nm &lt;FT&gt; = +23.2251 &lt;K_x&gt; = +2.2796 &lt;K_d&gt; = -9.4728
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.4390 dy = +1.0806 dz = +0.8282 |d|^2 = +2.0464 f = +0.8038
+T00 ERR ...   S =   10 Omega = +16.031795871957 eV  lamdba = +77.35 nm &lt;FT&gt; = +23.2251 &lt;K_x&gt; = +2.2796 &lt;K_d&gt; = -9.4728
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.4390 dy = -1.0806 dz = -0.8282 |d|^2 = +2.0464 f = +0.8038
 T00 ERR ...
-T00 ERR ... 2023-8-25 5:24:56 BSE calculation took 0.034187964 seconds.
-T00 ERR ... 2023-8-25 5:24:56 GWBSE calculation finished
+T00 ERR ... 2023-9-1 5:22:44 BSE calculation took 0.027569633 seconds.
+T00 ERR ... 2023-9-1 5:22:44 GWBSE calculation finished
 T00 ERR ... Next State is: s1
-T00 ERR ... 2023-8-25 5:24:56 Evaluating polarregion 1
-T00 ERR ... 2023-8-25 5:24:56 Evaluating interaction between polarregion 1 and qmregion 0
+T00 ERR ... 2023-9-1 5:22:44 Evaluating polarregion 1
+T00 ERR ... 2023-9-1 5:22:44 Evaluating interaction between polarregion 1 and qmregion 0
 T00 ERR ... Next State is: s1
-T00 ERR ... 2023-8-25 5:24:56 Evaluating interaction between polarregion 1 and staticregion 2
-T00 ERR ... 2023-8-25 5:24:56 Starting Solving for classical polarization with 1380 degrees of freedom.
-T00 ERR ... 2023-8-25 5:24:56 CG: #iterations: 3, estimated error: 2.04896588892e-05
+T00 ERR ... 2023-9-1 5:22:45 Evaluating interaction between polarregion 1 and staticregion 2
+T00 ERR ... 2023-9-1 5:22:45 Starting Solving for classical polarization with 1380 degrees of freedom.
+T00 ERR ... 2023-9-1 5:22:45 CG: #iterations: 3, estimated error: 2.04896588884e-05
 T00 ERR ...   Total static energy [hrt]= 0.0009102654542
 T00 ERR ...   Total polar energy [hrt]= 0.0008093249469
 T00 ERR ...  Total energy [hrt]= 0.001719590401
-T00 ERR ... 2023-8-25 5:24:56 Evaluating staticregion 2
-T00 ERR ... 2023-8-25 5:24:56 Writing checkpoint to checkpoint_iter_7.hdf5
-T00 ERR ...  Region:qmregion 0 is not converged deltaE=1.10755947e-05 RMS Dmat=0.000634140949 MaxDmat=0.003653548681
-T00 ERR ... 2023-8-25 5:24:56 Region:polarregion 1 is converged deltaE=6.550771842e-06
-T00 ERR ... 2023-8-25 5:24:56 --Total Energy all regions -39.72069171
-T00 ERR ... 2023-8-25 5:24:56 --Inter Region SCF Iteration 8 of 50
-T00 ERR ... 2023-8-25 5:24:56 Evaluating qmregion 0
-T00 ERR ... 2023-8-25 5:24:56 Evaluating interaction between qmregion 0 and polarregion 1
-T00 ERR ... 2023-8-25 5:24:56 Evaluating interaction between qmregion 0 and staticregion 2
+T00 ERR ... 2023-9-1 5:22:45 Evaluating staticregion 2
+T00 ERR ... 2023-9-1 5:22:45 Writing checkpoint to checkpoint_iter_7.hdf5
+T00 ERR ...  Region:qmregion 0 is not converged deltaE=1.107559463e-05 RMS Dmat=0.000634140949 MaxDmat=0.003653548681
+T00 ERR ... 2023-9-1 5:22:45 Region:polarregion 1 is converged deltaE=6.55077184e-06
+T00 ERR ... 2023-9-1 5:22:45 --Total Energy all regions -39.72069171
+T00 ERR ... 2023-9-1 5:22:45 --Inter Region SCF Iteration 8 of 50
+T00 ERR ... 2023-9-1 5:22:45 Evaluating qmregion 0
+T00 ERR ... 2023-9-1 5:22:45 Evaluating interaction between qmregion 0 and polarregion 1
+T00 ERR ... 2023-9-1 5:22:45 Evaluating interaction between qmregion 0 and staticregion 2
 T00 ERR ... Running DFT calculation
-T00 ERR ... 2023-8-25 5:24:56 Using 2 threads
-T00 ERR ... 2023-8-25 5:24:56 Using native Eigen implementation, no BLAS overload
+T00 ERR ... 2023-9-1 5:22:45 Using 2 threads
+T00 ERR ... 2023-9-1 5:22:45 Using native Eigen implementation, no BLAS overload
 T00 ERR ...  Molecule Coordinates [A]
 T00 ERR ...   C   +30.3000 +1.2704 +5.5205
 T00 ERR ...   H   +31.2392 +1.4802 +6.0301
 T00 ERR ...   H   +30.4910 +0.6554 +4.6433
 T00 ERR ...   H   +29.8500 +2.2100 +5.2100
 T00 ERR ...   H   +29.6200 +0.7500 +6.2000
-T00 ERR ... 2023-8-25 5:24:56 Loaded DFT Basis Set 3-21G with 17 functions
-T00 ERR ... 2023-8-25 5:24:56 Loaded AUX Basis Set aux-def2-svp with 104 functions
-T00 ERR ... 2023-8-25 5:24:56 Total number of electrons: 10
-T00 ERR ... 2023-8-25 5:24:56 Smallest value of AOOverlap matrix is 0.03364074275
-T00 ERR ... 2023-8-25 5:24:56 Removed 0 basisfunction from inverse overlap matrix
-T00 ERR ... 2023-8-25 5:24:56 Convergence Options:
+T00 ERR ... 2023-9-1 5:22:45 Loaded DFT Basis Set 3-21G with 17 functions
+T00 ERR ... 2023-9-1 5:22:45 Loaded AUX Basis Set aux-def2-svp with 104 functions
+T00 ERR ... 2023-9-1 5:22:45 Total number of electrons: 10
+T00 ERR ... 2023-9-1 5:22:45 Smallest value of AOOverlap matrix is 0.03364074275
+T00 ERR ... 2023-9-1 5:22:45 Removed 0 basisfunction from inverse overlap matrix
+T00 ERR ... 2023-9-1 5:22:45 Convergence Options:
 T00 ERR ...              Delta E [Ha]: 1e-07
 T00 ERR ...              DIIS max error: 1e-07
 T00 ERR ...              DIIS histlength: 20
@@ -15903,10 +15903,10 @@ <h2>QMMM calculations<a class="headerlink" href="#QMMM-calculations" title="Perm
 T00 ERR ...              Levelshift[Ha]: 0
 T00 ERR ...              Levelshift end: 0.2
 T00 ERR ...              Mixing Parameter alpha: 0.7
-T00 ERR ... 2023-8-25 5:24:56 Setup invariant parts of Electron Repulsion integrals
-T00 ERR ... 2023-8-25 5:24:56 Constructed independent particle hamiltonian
-T00 ERR ... 2023-8-25 5:24:56 Nuclear Repulsion Energy is 13.4434088
-T00 ERR ... 2023-8-25 5:24:56 1350 External sites
+T00 ERR ... 2023-9-1 5:22:45 Setup invariant parts of Electron Repulsion integrals
+T00 ERR ... 2023-9-1 5:22:45 Constructed independent particle hamiltonian
+T00 ERR ... 2023-9-1 5:22:45 Nuclear Repulsion Energy is 13.4434088
+T00 ERR ... 2023-9-1 5:22:45 1350 External sites
 T00 ERR ...  Name      Coordinates[a0]     charge[e]         dipole[e*a0]
 T00 ERR ...   C   +63.8902 +7.9543 +11.0171   -0.3282   +0.0089 +0.0011 -0.0060
 T00 ERR ...   H   +62.3892 +6.5470 +10.9796   +0.0824   +0.0094 +0.0028 -0.0001
@@ -15960,78 +15960,78 @@ <h2>QMMM calculations<a class="headerlink" href="#QMMM-calculations" title="Perm
 T00 ERR ...   H   +63.3627 +17.1020 +18.3492   +0.0819   -0.0014 -0.0005 +0.0014
 T00 ERR ...               ... (1300 sites not displayed)
 
-T00 ERR ... 2023-8-25 5:24:56 Filled DFT external multipole potential matrix
-T00 ERR ... 2023-8-25 5:24:56 Nuclei-external site interaction energy 0.0204347161
-T00 ERR ... 2023-8-25 5:24:56 Using hybrid functional with alpha=0.25
-T00 ERR ... 2023-8-25 5:24:56 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH
-T00 ERR ... 2023-8-25 5:24:56 Setup Initial Guess using: atom
-T00 ERR ... 2023-8-25 5:24:56 Calculating atom density for Cadding at
+T00 ERR ... 2023-9-1 5:22:45 Filled DFT external multipole potential matrix
+T00 ERR ... 2023-9-1 5:22:45 Nuclei-external site interaction energy 0.0204347161
+T00 ERR ... 2023-9-1 5:22:45 Using hybrid functional with alpha=0.25
+T00 ERR ... 2023-9-1 5:22:45 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH
+T00 ERR ... 2023-9-1 5:22:45 Setup Initial Guess using: atom
+T00 ERR ... 2023-9-1 5:22:45 Calculating atom density for Cadding at
  position
 
-T00 ERR ... 2023-8-25 5:24:58 Calculating atom density for Hadding at
+T00 ERR ... 2023-9-1 5:22:46 Calculating atom density for Hadding at
  position
 
-T00 ERR ... 2023-8-25 5:24:58 STARTING SCF cycle
+T00 ERR ... 2023-9-1 5:22:46 STARTING SCF cycle
 T00 ERR ...  --------------------------------------------------------------------------
 T00 ERR ...
-T00 ERR ... 2023-8-25 5:24:58 Iteration 1 of 100
-T00 ERR ... 2023-8-25 5:24:58 Total Energy -40.1456674358
-T00 ERR ... 2023-8-25 5:24:58 DIIs error 0.219656572574
-T00 ERR ... 2023-8-25 5:24:58 Delta Etot 0
-T00 ERR ...
-T00 ERR ... 2023-8-25 5:24:58 Iteration 2 of 100
-T00 ERR ... 2023-8-25 5:24:58 Total Energy -40.1815858382
-T00 ERR ... 2023-8-25 5:24:58 DIIs error 0.128764125572
-T00 ERR ... 2023-8-25 5:24:58 Delta Etot -0.0359184023832
-T00 ERR ...
-T00 ERR ... 2023-8-25 5:24:58 Iteration 3 of 100
-T00 ERR ... 2023-8-25 5:24:58 Total Energy -40.1980600637
-T00 ERR ... 2023-8-25 5:24:58 DIIs error 0.0793380619141
-T00 ERR ... 2023-8-25 5:24:58 Delta Etot -0.0164742254361
-T00 ERR ...
-T00 ERR ... 2023-8-25 5:24:58 Iteration 4 of 100
-T00 ERR ... 2023-8-25 5:24:58 Total Energy -40.2287207798
-T00 ERR ... 2023-8-25 5:24:58 DIIs error 0.0296187555716
-T00 ERR ... 2023-8-25 5:24:58 Delta Etot -0.0306607161757
-T00 ERR ...
-T00 ERR ... 2023-8-25 5:24:58 Iteration 5 of 100
-T00 ERR ... 2023-8-25 5:24:58 Total Energy -40.2286128974
-T00 ERR ... 2023-8-25 5:24:58 DIIs error 0.0311988005347
-T00 ERR ... 2023-8-25 5:24:58 Delta Etot 0.000107882427145
-T00 ERR ...
-T00 ERR ... 2023-8-25 5:24:58 Iteration 6 of 100
-T00 ERR ... 2023-8-25 5:24:58 Total Energy -40.2309642283
-T00 ERR ... 2023-8-25 5:24:58 DIIs error 0.000318949139998
-T00 ERR ... 2023-8-25 5:24:58 Delta Etot -0.00235133091562
-T00 ERR ...
-T00 ERR ... 2023-8-25 5:24:58 Iteration 7 of 100
-T00 ERR ... 2023-8-25 5:24:59 Total Energy -40.2309644832
-T00 ERR ... 2023-8-25 5:24:59 DIIs error 2.04339949036e-05
-T00 ERR ... 2023-8-25 5:24:59 Delta Etot -2.54897607022e-07
-T00 ERR ...
-T00 ERR ... 2023-8-25 5:24:59 Iteration 8 of 100
-T00 ERR ... 2023-8-25 5:24:59 Total Energy -40.2309644835
-T00 ERR ... 2023-8-25 5:24:59 DIIs error 1.08208146397e-05
-T00 ERR ... 2023-8-25 5:24:59 Delta Etot -2.43019826485e-10
-T00 ERR ...
-T00 ERR ... 2023-8-25 5:24:59 Iteration 9 of 100
-T00 ERR ... 2023-8-25 5:24:59 Total Energy -40.2309644838
-T00 ERR ... 2023-8-25 5:24:59 DIIs error 3.49441971285e-06
-T00 ERR ... 2023-8-25 5:24:59 Delta Etot -3.89057674965e-10
-T00 ERR ...
-T00 ERR ... 2023-8-25 5:24:59 Iteration 10 of 100
-T00 ERR ... 2023-8-25 5:24:59 Total Energy -40.2309644839
-T00 ERR ... 2023-8-25 5:24:59 DIIs error 9.09133214139e-07
-T00 ERR ... 2023-8-25 5:24:59 Delta Etot -4.52544668406e-11
-T00 ERR ...
-T00 ERR ... 2023-8-25 5:24:59 Iteration 11 of 100
-T00 ERR ... 2023-8-25 5:24:59 Total Energy -40.2309644839
-T00 ERR ... 2023-8-25 5:24:59 DIIs error 1.36337547144e-09
-T00 ERR ... 2023-8-25 5:24:59 Delta Etot -2.99138491755e-12
-T00 ERR ... 2023-8-25 5:24:59 Total Energy has converged to -2.99138492e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36337547e-09
-T00 ERR ... 2023-8-25 5:24:59 Final Single Point Energy -40.2309644839 Ha
-T00 ERR ... 2023-8-25 5:24:59 Final Local Exc contribution -5.18429664439 Ha
-T00 ERR ... 2023-8-25 5:24:59 Final Non Local Ex contribution -1.63926629433 Ha
+T00 ERR ... 2023-9-1 5:22:46 Iteration 1 of 100
+T00 ERR ... 2023-9-1 5:22:47 Total Energy -40.1456674358
+T00 ERR ... 2023-9-1 5:22:47 DIIs error 0.219656572574
+T00 ERR ... 2023-9-1 5:22:47 Delta Etot 0
+T00 ERR ...
+T00 ERR ... 2023-9-1 5:22:47 Iteration 2 of 100
+T00 ERR ... 2023-9-1 5:22:47 Total Energy -40.1815858382
+T00 ERR ... 2023-9-1 5:22:47 DIIs error 0.128764125572
+T00 ERR ... 2023-9-1 5:22:47 Delta Etot -0.0359184023832
+T00 ERR ...
+T00 ERR ... 2023-9-1 5:22:47 Iteration 3 of 100
+T00 ERR ... 2023-9-1 5:22:47 Total Energy -40.1980600637
+T00 ERR ... 2023-9-1 5:22:47 DIIs error 0.0793380619141
+T00 ERR ... 2023-9-1 5:22:47 Delta Etot -0.0164742254362
+T00 ERR ...
+T00 ERR ... 2023-9-1 5:22:47 Iteration 4 of 100
+T00 ERR ... 2023-9-1 5:22:47 Total Energy -40.2287207798
+T00 ERR ... 2023-9-1 5:22:47 DIIs error 0.0296187555716
+T00 ERR ... 2023-9-1 5:22:47 Delta Etot -0.0306607161757
+T00 ERR ...
+T00 ERR ... 2023-9-1 5:22:47 Iteration 5 of 100
+T00 ERR ... 2023-9-1 5:22:47 Total Energy -40.2286128974
+T00 ERR ... 2023-9-1 5:22:47 DIIs error 0.0311988005347
+T00 ERR ... 2023-9-1 5:22:47 Delta Etot 0.000107882427159
+T00 ERR ...
+T00 ERR ... 2023-9-1 5:22:47 Iteration 6 of 100
+T00 ERR ... 2023-9-1 5:22:47 Total Energy -40.2309642283
+T00 ERR ... 2023-9-1 5:22:47 DIIs error 0.000318949140016
+T00 ERR ... 2023-9-1 5:22:47 Delta Etot -0.00235133091563
+T00 ERR ...
+T00 ERR ... 2023-9-1 5:22:47 Iteration 7 of 100
+T00 ERR ... 2023-9-1 5:22:47 Total Energy -40.2309644832
+T00 ERR ... 2023-9-1 5:22:47 DIIs error 2.04339948945e-05
+T00 ERR ... 2023-9-1 5:22:47 Delta Etot -2.54897628338e-07
+T00 ERR ...
+T00 ERR ... 2023-9-1 5:22:47 Iteration 8 of 100
+T00 ERR ... 2023-9-1 5:22:47 Total Energy -40.2309644835
+T00 ERR ... 2023-9-1 5:22:47 DIIs error 1.08208146253e-05
+T00 ERR ... 2023-9-1 5:22:47 Delta Etot -2.43019826485e-10
+T00 ERR ...
+T00 ERR ... 2023-9-1 5:22:47 Iteration 9 of 100
+T00 ERR ... 2023-9-1 5:22:48 Total Energy -40.2309644838
+T00 ERR ... 2023-9-1 5:22:48 DIIs error 3.49441968637e-06
+T00 ERR ... 2023-9-1 5:22:48 Delta Etot -3.89036358683e-10
+T00 ERR ...
+T00 ERR ... 2023-9-1 5:22:48 Iteration 10 of 100
+T00 ERR ... 2023-9-1 5:22:48 Total Energy -40.2309644839
+T00 ERR ... 2023-9-1 5:22:48 DIIs error 9.09133196285e-07
+T00 ERR ... 2023-9-1 5:22:48 Delta Etot -4.52189397038e-11
+T00 ERR ...
+T00 ERR ... 2023-9-1 5:22:48 Iteration 11 of 100
+T00 ERR ... 2023-9-1 5:22:48 Total Energy -40.2309644839
+T00 ERR ... 2023-9-1 5:22:48 DIIs error 1.36335705178e-09
+T00 ERR ... 2023-9-1 5:22:48 Delta Etot -2.99849034491e-12
+T00 ERR ... 2023-9-1 5:22:48 Total Energy has converged to -2.99849034e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36335705e-09
+T00 ERR ... 2023-9-1 5:22:48 Final Single Point Energy -40.2309644839 Ha
+T00 ERR ... 2023-9-1 5:22:48 Final Local Exc contribution -5.18429664439 Ha
+T00 ERR ... 2023-9-1 5:22:48 Final Non Local Ex contribution -1.63926629433 Ha
 T00 ERR ...   Orbital energies:
 T00 ERR ...   index occupation energy(Hartree)
 T00 ERR ...      0      2   -10.1479491943
@@ -16051,17 +16051,17 @@ <h2>QMMM calculations<a class="headerlink" href="#QMMM-calculations" title="Perm
 T00 ERR ...     14      0   +1.0904185659
 T00 ERR ...     15      0   +1.0921194594
 T00 ERR ...     16      0   +1.7121072410
-T00 ERR ... 2023-8-25 5:24:59 Electric Dipole is[e*bohr]:
+T00 ERR ... 2023-9-1 5:22:48 Electric Dipole is[e*bohr]:
                  dx=0.0192977061247
-                 dy=0.0353471737008
+                 dy=0.0353471737007
                  dz=-0.0142862509553
 T00 ERR ... Writing result to temp.orb
-T00 ERR ... 2023-8-25 5:24:59 DFT calculation took 2.771644513 seconds.
-T00 ERR ... 2023-8-25 5:24:59 RPA level range [0:16]
-T00 ERR ... 2023-8-25 5:24:59 GW  level range [0:16]
-T00 ERR ... 2023-8-25 5:24:59 BSE level range occ[0:4]  virt[5:16]
+T00 ERR ... 2023-9-1 5:22:48 DFT calculation took 2.650567956 seconds.
+T00 ERR ... 2023-9-1 5:22:48 RPA level range [0:16]
+T00 ERR ... 2023-9-1 5:22:48 GW  level range [0:16]
+T00 ERR ... 2023-9-1 5:22:48 BSE level range occ[0:4]  virt[5:16]
 T00 ERR ...  BSE type: full
-T00 ERR ... 2023-8-25 5:24:59 BSE Hamiltonian has size 120x120
+T00 ERR ... 2023-9-1 5:22:48 BSE Hamiltonian has size 120x120
 T00 ERR ...  BSE without Hqp offdiagonal elements
 T00 ERR ...  Running GW as: G0W0
 T00 ERR ...  qp_sc_limit [Hartree]: 1e-05
@@ -16076,26 +16076,26 @@ <h2>QMMM calculations<a class="headerlink" href="#QMMM-calculations" title="Perm
 T00 ERR ...  QP solver: grid
 T00 ERR ...  QP grid steps: 1001
 T00 ERR ...  QP grid spacing: 0.001
-T00 ERR ... 2023-8-25 5:24:59 Using 2 threads
-T00 ERR ... 2023-8-25 5:24:59 Using native Eigen implementation, no BLAS overload
-T00 ERR ... 2023-8-25 5:24:59 Molecule Coordinates [A]
+T00 ERR ... 2023-9-1 5:22:48 Using 2 threads
+T00 ERR ... 2023-9-1 5:22:48 Using native Eigen implementation, no BLAS overload
+T00 ERR ... 2023-9-1 5:22:48 Molecule Coordinates [A]
 T00 ERR ...     0    C   30.3000 1.2704 5.5205
 T00 ERR ...     1    H   31.2392 1.4802 6.0301
 T00 ERR ...     2    H   30.4910 0.6554 4.6433
 T00 ERR ...     3    H   29.8500 2.2100 5.2100
 T00 ERR ...     4    H   29.6200 0.7500 6.2000
-T00 ERR ... 2023-8-25 5:24:59 DFT data was created by xtp
-T00 ERR ... 2023-8-25 5:24:59 Loaded DFT Basis Set 3-21G
-T00 ERR ... 2023-8-25 5:24:59 Filled DFT Basis of size 17
-T00 ERR ... 2023-8-25 5:24:59 Loaded Auxbasis Set aux-def2-svp
-T00 ERR ... 2023-8-25 5:24:59 Filled Auxbasis of size 104
-T00 ERR ... 2023-8-25 5:24:59 Calculating Mmn_beta (3-center-repulsion x orbitals)
-T00 ERR ... 2023-8-25 5:24:59 Calculated Mmn_beta (3-center-repulsion x orbitals)
-T00 ERR ... 2023-8-25 5:24:59 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH
-T00 ERR ... 2023-8-25 5:24:59 Set hybrid exchange factor: 0.25
-T00 ERR ... 2023-8-25 5:24:59 Calculated exchange-correlation expectation values
-T00 ERR ... 2023-8-25 5:24:59 Calculated Hartree exchange contribution
-T00 ERR ... 2023-8-25 5:24:59 Scissor shifting DFT energies by: 0 Hrt
+T00 ERR ... 2023-9-1 5:22:48 DFT data was created by xtp
+T00 ERR ... 2023-9-1 5:22:48 Loaded DFT Basis Set 3-21G
+T00 ERR ... 2023-9-1 5:22:48 Filled DFT Basis of size 17
+T00 ERR ... 2023-9-1 5:22:48 Loaded Auxbasis Set aux-def2-svp
+T00 ERR ... 2023-9-1 5:22:48 Filled Auxbasis of size 104
+T00 ERR ... 2023-9-1 5:22:48 Calculating Mmn_beta (3-center-repulsion x orbitals)
+T00 ERR ... 2023-9-1 5:22:48 Calculated Mmn_beta (3-center-repulsion x orbitals)
+T00 ERR ... 2023-9-1 5:22:48 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH
+T00 ERR ... 2023-9-1 5:22:48 Set hybrid exchange factor: 0.25
+T00 ERR ... 2023-9-1 5:22:48 Calculated exchange-correlation expectation values
+T00 ERR ... 2023-9-1 5:22:48 Calculated Hartree exchange contribution
+T00 ERR ... 2023-9-1 5:22:48 Scissor shifting DFT energies by: 0 Hrt
 T00 ERR ...   ====== Perturbative quasiparticle energies (Hartree) ======
 T00 ERR ...    DeltaHLGap = +0.215513 Hartree
 T00 ERR ...   Level =    0 DFT = -10.1479 VXC = -1.7031 S-X = -2.6689 S-C = +0.5631 GWA = -10.5506
@@ -16115,8 +16115,8 @@ <h2>QMMM calculations<a class="headerlink" href="#QMMM-calculations" title="Perm
 T00 ERR ...   Level =   14 DFT = +1.0904 VXC = -0.3953 S-X = -0.1271 S-C = -0.1730 GWA = +1.1857
 T00 ERR ...   Level =   15 DFT = +1.0921 VXC = -0.3946 S-X = -0.1268 S-C = -0.1726 GWA = +1.1873
 T00 ERR ...   Level =   16 DFT = +1.7121 VXC = -0.3559 S-X = -0.1045 S-C = -0.0297 GWA = +1.9338
-T00 ERR ... 2023-8-25 5:24:59 Calculated offdiagonal part of Sigma
-T00 ERR ... 2023-8-25 5:24:59 Full quasiparticle Hamiltonian
+T00 ERR ... 2023-9-1 5:22:48 Calculated offdiagonal part of Sigma
+T00 ERR ... 2023-9-1 5:22:48 Full quasiparticle Hamiltonian
 T00 ERR ...   ====== Diagonalized quasiparticle energies (Hartree) ======
 T00 ERR ...   Level =    0 PQP = -10.550599 DQP = -10.550784
 T00 ERR ...   Level =    1 PQP = -0.824113 DQP = -0.824557
@@ -16135,27 +16135,27 @@ <h2>QMMM calculations<a class="headerlink" href="#QMMM-calculations" title="Perm
 T00 ERR ...   Level =   14 PQP = +1.185714 DQP = +1.191516
 T00 ERR ...   Level =   15 PQP = +1.187298 DQP = +1.289807
 T00 ERR ...   Level =   16 PQP = +1.933788 DQP = +1.947619
-T00 ERR ... 2023-8-25 5:24:59 Diagonalized QP Hamiltonian
-T00 ERR ... 2023-8-25 5:24:59 GW calculation took 0.203481256 seconds.
-T00 ERR ... 2023-8-25 5:24:59 Setup Full triplet hamiltonian
-T00 ERR ... 2023-8-25 5:24:59 Davidson Solver using 2 threads.
-T00 ERR ... 2023-8-25 5:24:59 Tolerance : 0.0001
-T00 ERR ... 2023-8-25 5:24:59 DPR Correction
-T00 ERR ... 2023-8-25 5:24:59 Matrix size : 120x120
-T00 ERR ... 2023-8-25 5:24:59 iter      Search Space    Norm
-T00 ERR ... 2023-8-25 5:24:59    0           20          1.28e-01         0.00% converged
-T00 ERR ... 2023-8-25 5:24:59    1           35          1.41e-02         0.00% converged
-T00 ERR ... 2023-8-25 5:24:59    2           50          8.59e-04        10.00% converged
-T00 ERR ... 2023-8-25 5:24:59    3           62          2.81e-05        100.00% converged
-T00 ERR ... 2023-8-25 5:24:59 Davidson converged after 3 iterations.
-T00 ERR ... 2023-8-25 5:24:59-----------------------------------
-T00 ERR ... 2023-8-25 5:24:59- Davidson ran for 0.011610892secs.
-T00 ERR ... 2023-8-25 5:24:59-----------------------------------
-T00 ERR ... 2023-8-25 5:24:59 Solved BSE for triplets
+T00 ERR ... 2023-9-1 5:22:48 Diagonalized QP Hamiltonian
+T00 ERR ... 2023-9-1 5:22:48 GW calculation took 0.192415445 seconds.
+T00 ERR ... 2023-9-1 5:22:48 Setup Full triplet hamiltonian
+T00 ERR ... 2023-9-1 5:22:48 Davidson Solver using 2 threads.
+T00 ERR ... 2023-9-1 5:22:48 Tolerance : 0.0001
+T00 ERR ... 2023-9-1 5:22:48 DPR Correction
+T00 ERR ... 2023-9-1 5:22:48 Matrix size : 120x120
+T00 ERR ... 2023-9-1 5:22:48 iter       Search Space    Norm
+T00 ERR ... 2023-9-1 5:22:48    0           20   1.28e-01         0.00% converged
+T00 ERR ... 2023-9-1 5:22:48    1           35   1.41e-02         0.00% converged
+T00 ERR ... 2023-9-1 5:22:48    2           50   8.59e-04        10.00% converged
+T00 ERR ... 2023-9-1 5:22:48    3           62   2.81e-05        100.00% converged
+T00 ERR ... 2023-9-1 5:22:48 Davidson converged after 3 iterations.
+T00 ERR ... 2023-9-1 5:22:48-----------------------------------
+T00 ERR ... 2023-9-1 5:22:48- Davidson ran for 0.011768015secs.
+T00 ERR ... 2023-9-1 5:22:48-----------------------------------
+T00 ERR ... 2023-9-1 5:22:48 Solved BSE for triplets
 T00 ERR ...   ====== triplet energies (eV) ======
 T00 ERR ...   T =    1 Omega = +11.590627550521 eV  lamdba = +106.98 nm &lt;FT&gt; = +22.7905 &lt;K_d&gt; = -11.2000
 T00 ERR ...
-T00 ERR ...   T =    2 Omega = +11.768399831500 eV  lamdba = +105.37 nm &lt;FT&gt; = +22.9506 &lt;K_d&gt; = -11.1822
+T00 ERR ...   T =    2 Omega = +11.768399831501 eV  lamdba = +105.37 nm &lt;FT&gt; = +22.9506 &lt;K_d&gt; = -11.1822
 T00 ERR ...
 T00 ERR ...   T =    3 Omega = +11.826923914522 eV  lamdba = +104.85 nm &lt;FT&gt; = +22.4823 &lt;K_d&gt; = -10.6554
 T00 ERR ...
@@ -16167,43 +16167,43 @@ <h2>QMMM calculations<a class="headerlink" href="#QMMM-calculations" title="Perm
 T00 ERR ...
 T00 ERR ...   T =    7 Omega = +13.943140574725 eV  lamdba = +88.93 nm &lt;FT&gt; = +22.3951 &lt;K_d&gt; = -8.4520
 T00 ERR ...
-T00 ERR ...   T =    8 Omega = +14.129689426817 eV  lamdba = +87.76 nm &lt;FT&gt; = +22.7314 &lt;K_d&gt; = -8.6017
+T00 ERR ...   T =    8 Omega = +14.129689426818 eV  lamdba = +87.76 nm &lt;FT&gt; = +22.7314 &lt;K_d&gt; = -8.6017
 T00 ERR ...            HOMO-0   -&gt; LUMO+1    : 72.0%
 T00 ERR ...
-T00 ERR ...   T =    9 Omega = +14.226327654069 eV  lamdba = +87.16 nm &lt;FT&gt; = +22.8418 &lt;K_d&gt; = -8.6155
+T00 ERR ...   T =    9 Omega = +14.226327654070 eV  lamdba = +87.16 nm &lt;FT&gt; = +22.8418 &lt;K_d&gt; = -8.6155
 T00 ERR ...
-T00 ERR ...   T =   10 Omega = +14.374586671073 eV  lamdba = +86.26 nm &lt;FT&gt; = +22.8659 &lt;K_d&gt; = -8.4913
+T00 ERR ...   T =   10 Omega = +14.374586671074 eV  lamdba = +86.26 nm &lt;FT&gt; = +22.8659 &lt;K_d&gt; = -8.4913
 T00 ERR ...            HOMO-2   -&gt; LUMO+2    : 56.2%
 T00 ERR ...
-T00 ERR ... 2023-8-25 5:24:59 Setup Full singlet hamiltonian
-T00 ERR ... 2023-8-25 5:24:59 Davidson Solver using 2 threads.
-T00 ERR ... 2023-8-25 5:24:59 Tolerance : 0.0001
-T00 ERR ... 2023-8-25 5:24:59 DPR Correction
-T00 ERR ... 2023-8-25 5:24:59 Matrix size : 120x120
-T00 ERR ... 2023-8-25 5:24:59 iter      Search Space    Norm
-T00 ERR ... 2023-8-25 5:24:59    0           20          1.28e-01         0.00% converged
-T00 ERR ... 2023-8-25 5:24:59    1           35          1.29e-02         0.00% converged
-T00 ERR ... 2023-8-25 5:24:59    2           50          9.32e-04        40.00% converged
-T00 ERR ... 2023-8-25 5:24:59    3           61          3.38e-05        100.00% converged
-T00 ERR ... 2023-8-25 5:24:59 Davidson converged after 3 iterations.
-T00 ERR ... 2023-8-25 5:24:59-----------------------------------
-T00 ERR ... 2023-8-25 5:24:59- Davidson ran for 0.012830412secs.
-T00 ERR ... 2023-8-25 5:24:59-----------------------------------
-T00 ERR ... 2023-8-25 5:24:59 Solved BSE for singlets
+T00 ERR ... 2023-9-1 5:22:48 Setup Full singlet hamiltonian
+T00 ERR ... 2023-9-1 5:22:48 Davidson Solver using 2 threads.
+T00 ERR ... 2023-9-1 5:22:48 Tolerance : 0.0001
+T00 ERR ... 2023-9-1 5:22:48 DPR Correction
+T00 ERR ... 2023-9-1 5:22:48 Matrix size : 120x120
+T00 ERR ... 2023-9-1 5:22:48 iter       Search Space    Norm
+T00 ERR ... 2023-9-1 5:22:48    0           20   1.28e-01         0.00% converged
+T00 ERR ... 2023-9-1 5:22:48    1           35   1.29e-02         0.00% converged
+T00 ERR ... 2023-9-1 5:22:48    2           50   9.32e-04        40.00% converged
+T00 ERR ... 2023-9-1 5:22:48    3           61   3.38e-05        100.00% converged
+T00 ERR ... 2023-9-1 5:22:48 Davidson converged after 3 iterations.
+T00 ERR ... 2023-9-1 5:22:48-----------------------------------
+T00 ERR ... 2023-9-1 5:22:48- Davidson ran for 0.017130722secs.
+T00 ERR ... 2023-9-1 5:22:48-----------------------------------
+T00 ERR ... 2023-9-1 5:22:48 Solved BSE for singlets
 T00 ERR ...   ====== singlet energies (eV) ======
 T00 ERR ...   S =    1 Omega = +13.838611776691 eV  lamdba = +89.60 nm &lt;FT&gt; = +21.2209 &lt;K_x&gt; = +0.9777 &lt;K_d&gt; = -8.3599
 T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.5301 dy = -0.4093 dz = +0.3396 |d|^2 = +0.5639 f = +0.1912
 T00 ERR ...            HOMO-0   -&gt; LUMO+0    : 98.7%
 T00 ERR ...
 T00 ERR ...   S =    2 Omega = +13.899998164264 eV  lamdba = +89.21 nm &lt;FT&gt; = +21.2940 &lt;K_x&gt; = +1.0288 &lt;K_d&gt; = -8.4228
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1901 dy = -0.6257 dz = -0.4731 |d|^2 = +0.6515 f = +0.2219
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1901 dy = +0.6257 dz = +0.4731 |d|^2 = +0.6515 f = +0.2219
 T00 ERR ...            HOMO-1   -&gt; LUMO+0    : 97.0%
 T00 ERR ...
 T00 ERR ...   S =    3 Omega = +13.966194038942 eV  lamdba = +88.79 nm &lt;FT&gt; = +21.3573 &lt;K_x&gt; = +1.1858 &lt;K_d&gt; = -8.5769
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.6224 dy = -0.3187 dz = +0.6421 |d|^2 = +0.9012 f = +0.3084
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.6224 dy = +0.3187 dz = -0.6421 |d|^2 = +0.9012 f = +0.3084
 T00 ERR ...            HOMO-2   -&gt; LUMO+0    : 97.5%
 T00 ERR ...
-T00 ERR ...   S =    4 Omega = +14.551205121970 eV  lamdba = +85.22 nm &lt;FT&gt; = +22.7164 &lt;K_x&gt; = +0.3386 &lt;K_d&gt; = -8.5038
+T00 ERR ...   S =    4 Omega = +14.551205121971 eV  lamdba = +85.22 nm &lt;FT&gt; = +22.7164 &lt;K_x&gt; = +0.3386 &lt;K_d&gt; = -8.5038
 T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1703 dy = +0.0701 dz = -0.0440 |d|^2 = +0.0359 f = +0.0128
 T00 ERR ...            HOMO-0   -&gt; LUMO+1    : 77.0%
 T00 ERR ...
@@ -16229,42 +16229,42 @@ <h2>QMMM calculations<a class="headerlink" href="#QMMM-calculations" title="Perm
 T00 ERR ...   S =   10 Omega = +16.031813694298 eV  lamdba = +77.35 nm &lt;FT&gt; = +23.2251 &lt;K_x&gt; = +2.2797 &lt;K_d&gt; = -9.4730
 T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.4406 dy = +1.0815 dz = +0.8264 |d|^2 = +2.0466 f = +0.8038
 T00 ERR ...
-T00 ERR ... 2023-8-25 5:24:59 BSE calculation took 0.030606204 seconds.
-T00 ERR ... 2023-8-25 5:24:59 GWBSE calculation finished
+T00 ERR ... 2023-9-1 5:22:48 BSE calculation took 0.032507041 seconds.
+T00 ERR ... 2023-9-1 5:22:48 GWBSE calculation finished
 T00 ERR ... Next State is: s1
-T00 ERR ... 2023-8-25 5:24:59 Evaluating polarregion 1
-T00 ERR ... 2023-8-25 5:24:59 Evaluating interaction between polarregion 1 and qmregion 0
+T00 ERR ... 2023-9-1 5:22:48 Evaluating polarregion 1
+T00 ERR ... 2023-9-1 5:22:48 Evaluating interaction between polarregion 1 and qmregion 0
 T00 ERR ... Next State is: s1
-T00 ERR ... 2023-8-25 5:25:0 Evaluating interaction between polarregion 1 and staticregion 2
-T00 ERR ... 2023-8-25 5:25:0 Starting Solving for classical polarization with 1380 degrees of freedom.
-T00 ERR ... 2023-8-25 5:25:0 CG: #iterations: 2, estimated error: 2.73665623666e-05
+T00 ERR ... 2023-9-1 5:22:49 Evaluating interaction between polarregion 1 and staticregion 2
+T00 ERR ... 2023-9-1 5:22:49 Starting Solving for classical polarization with 1380 degrees of freedom.
+T00 ERR ... 2023-9-1 5:22:49 CG: #iterations: 2, estimated error: 2.73665623748e-05
 T00 ERR ...   Total static energy [hrt]= 0.0009102654542
 T00 ERR ...   Total polar energy [hrt]= 0.0008124374894
 T00 ERR ...  Total energy [hrt]= 0.001722702944
-T00 ERR ... 2023-8-25 5:25:0 Evaluating staticregion 2
-T00 ERR ... 2023-8-25 5:25:0 Writing checkpoint to checkpoint_iter_8.hdf5
-T00 ERR ...  Region:qmregion 0 is not converged deltaE=6.418497946e-06 RMS Dmat=0.000301043846 MaxDmat=0.001733243491
-T00 ERR ... 2023-8-25 5:25:0 Region:polarregion 1 is converged deltaE=3.112542538e-06
-T00 ERR ... 2023-8-25 5:25:0 --Total Energy all regions -39.72068217
-T00 ERR ... 2023-8-25 5:25:0 --Inter Region SCF Iteration 9 of 50
-T00 ERR ... 2023-8-25 5:25:0 Evaluating qmregion 0
-T00 ERR ... 2023-8-25 5:25:0 Evaluating interaction between qmregion 0 and polarregion 1
-T00 ERR ... 2023-8-25 5:25:0 Evaluating interaction between qmregion 0 and staticregion 2
+T00 ERR ... 2023-9-1 5:22:49 Evaluating staticregion 2
+T00 ERR ... 2023-9-1 5:22:49 Writing checkpoint to checkpoint_iter_8.hdf5
+T00 ERR ...  Region:qmregion 0 is not converged deltaE=6.418497996e-06 RMS Dmat=0.0003010438461 MaxDmat=0.001733243491
+T00 ERR ... 2023-9-1 5:22:49 Region:polarregion 1 is converged deltaE=3.112542539e-06
+T00 ERR ... 2023-9-1 5:22:49 --Total Energy all regions -39.72068217
+T00 ERR ... 2023-9-1 5:22:49 --Inter Region SCF Iteration 9 of 50
+T00 ERR ... 2023-9-1 5:22:49 Evaluating qmregion 0
+T00 ERR ... 2023-9-1 5:22:49 Evaluating interaction between qmregion 0 and polarregion 1
+T00 ERR ... 2023-9-1 5:22:49 Evaluating interaction between qmregion 0 and staticregion 2
 T00 ERR ... Running DFT calculation
-T00 ERR ... 2023-8-25 5:25:0 Using 2 threads
-T00 ERR ... 2023-8-25 5:25:0 Using native Eigen implementation, no BLAS overload
+T00 ERR ... 2023-9-1 5:22:49 Using 2 threads
+T00 ERR ... 2023-9-1 5:22:49 Using native Eigen implementation, no BLAS overload
 T00 ERR ...  Molecule Coordinates [A]
 T00 ERR ...   C   +30.3000 +1.2704 +5.5205
 T00 ERR ...   H   +31.2392 +1.4802 +6.0301
 T00 ERR ...   H   +30.4910 +0.6554 +4.6433
 T00 ERR ...   H   +29.8500 +2.2100 +5.2100
 T00 ERR ...   H   +29.6200 +0.7500 +6.2000
-T00 ERR ... 2023-8-25 5:25:0 Loaded DFT Basis Set 3-21G with 17 functions
-T00 ERR ... 2023-8-25 5:25:0 Loaded AUX Basis Set aux-def2-svp with 104 functions
-T00 ERR ... 2023-8-25 5:25:0 Total number of electrons: 10
-T00 ERR ... 2023-8-25 5:25:0 Smallest value of AOOverlap matrix is 0.03364074275
-T00 ERR ... 2023-8-25 5:25:0 Removed 0 basisfunction from inverse overlap matrix
-T00 ERR ... 2023-8-25 5:25:0 Convergence Options:
+T00 ERR ... 2023-9-1 5:22:49 Loaded DFT Basis Set 3-21G with 17 functions
+T00 ERR ... 2023-9-1 5:22:49 Loaded AUX Basis Set aux-def2-svp with 104 functions
+T00 ERR ... 2023-9-1 5:22:49 Total number of electrons: 10
+T00 ERR ... 2023-9-1 5:22:49 Smallest value of AOOverlap matrix is 0.03364074275
+T00 ERR ... 2023-9-1 5:22:49 Removed 0 basisfunction from inverse overlap matrix
+T00 ERR ... 2023-9-1 5:22:49 Convergence Options:
 T00 ERR ...              Delta E [Ha]: 1e-07
 T00 ERR ...              DIIS max error: 1e-07
 T00 ERR ...              DIIS histlength: 20
@@ -16274,10 +16274,10 @@ <h2>QMMM calculations<a class="headerlink" href="#QMMM-calculations" title="Perm
 T00 ERR ...              Levelshift[Ha]: 0
 T00 ERR ...              Levelshift end: 0.2
 T00 ERR ...              Mixing Parameter alpha: 0.7
-T00 ERR ... 2023-8-25 5:25:0 Setup invariant parts of Electron Repulsion integrals
-T00 ERR ... 2023-8-25 5:25:0 Constructed independent particle hamiltonian
-T00 ERR ... 2023-8-25 5:25:0 Nuclear Repulsion Energy is 13.4434088
-T00 ERR ... 2023-8-25 5:25:0 1350 External sites
+T00 ERR ... 2023-9-1 5:22:49 Setup invariant parts of Electron Repulsion integrals
+T00 ERR ... 2023-9-1 5:22:49 Constructed independent particle hamiltonian
+T00 ERR ... 2023-9-1 5:22:49 Nuclear Repulsion Energy is 13.4434088
+T00 ERR ... 2023-9-1 5:22:49 1350 External sites
 T00 ERR ...  Name      Coordinates[a0]     charge[e]         dipole[e*a0]
 T00 ERR ...   C   +63.8902 +7.9543 +11.0171   -0.3282   +0.0090 +0.0011 -0.0060
 T00 ERR ...   H   +62.3892 +6.5470 +10.9796   +0.0824   +0.0094 +0.0029 -0.0001
@@ -16331,78 +16331,78 @@ <h2>QMMM calculations<a class="headerlink" href="#QMMM-calculations" title="Perm
 T00 ERR ...   H   +63.3627 +17.1020 +18.3492   +0.0819   -0.0014 -0.0005 +0.0014
 T00 ERR ...               ... (1300 sites not displayed)
 
-T00 ERR ... 2023-8-25 5:25:0 Filled DFT external multipole potential matrix
-T00 ERR ... 2023-8-25 5:25:0 Nuclei-external site interaction energy 0.0204347161
-T00 ERR ... 2023-8-25 5:25:0 Using hybrid functional with alpha=0.25
-T00 ERR ... 2023-8-25 5:25:0 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH
-T00 ERR ... 2023-8-25 5:25:0 Setup Initial Guess using: atom
-T00 ERR ... 2023-8-25 5:25:0 Calculating atom density for Cadding at
+T00 ERR ... 2023-9-1 5:22:49 Filled DFT external multipole potential matrix
+T00 ERR ... 2023-9-1 5:22:49 Nuclei-external site interaction energy 0.0204347161
+T00 ERR ... 2023-9-1 5:22:49 Using hybrid functional with alpha=0.25
+T00 ERR ... 2023-9-1 5:22:49 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH
+T00 ERR ... 2023-9-1 5:22:49 Setup Initial Guess using: atom
+T00 ERR ... 2023-9-1 5:22:49 Calculating atom density for Cadding at
  position
 
-T00 ERR ... 2023-8-25 5:25:1 Calculating atom density for Hadding at
+T00 ERR ... 2023-9-1 5:22:50 Calculating atom density for Hadding at
  position
 
-T00 ERR ... 2023-8-25 5:25:1 STARTING SCF cycle
+T00 ERR ... 2023-9-1 5:22:50 STARTING SCF cycle
 T00 ERR ...  --------------------------------------------------------------------------
 T00 ERR ...
-T00 ERR ... 2023-8-25 5:25:1 Iteration 1 of 100
-T00 ERR ... 2023-8-25 5:25:2 Total Energy -40.145662034
-T00 ERR ... 2023-8-25 5:25:2 DIIs error 0.219656569436
-T00 ERR ... 2023-8-25 5:25:2 Delta Etot 0
-T00 ERR ...
-T00 ERR ... 2023-8-25 5:25:2 Iteration 2 of 100
-T00 ERR ... 2023-8-25 5:25:2 Total Energy -40.1815804354
-T00 ERR ... 2023-8-25 5:25:2 DIIs error 0.128764126108
-T00 ERR ... 2023-8-25 5:25:2 Delta Etot -0.035918401391
-T00 ERR ...
-T00 ERR ... 2023-8-25 5:25:2 Iteration 3 of 100
-T00 ERR ... 2023-8-25 5:25:2 Total Energy -40.1980546609
-T00 ERR ... 2023-8-25 5:25:2 DIIs error 0.0793380627148
-T00 ERR ... 2023-8-25 5:25:2 Delta Etot -0.0164742255418
-T00 ERR ...
-T00 ERR ... 2023-8-25 5:25:2 Iteration 4 of 100
-T00 ERR ... 2023-8-25 5:25:2 Total Energy -40.2287153768
-T00 ERR ... 2023-8-25 5:25:2 DIIs error 0.0296186506909
-T00 ERR ... 2023-8-25 5:25:2 Delta Etot -0.0306607158465
-T00 ERR ...
-T00 ERR ... 2023-8-25 5:25:2 Iteration 5 of 100
-T00 ERR ... 2023-8-25 5:25:2 Total Energy -40.2286074947
-T00 ERR ... 2023-8-25 5:25:2 DIIs error 0.0311986969051
-T00 ERR ... 2023-8-25 5:25:2 Delta Etot 0.000107882067475
-T00 ERR ...
-T00 ERR ... 2023-8-25 5:25:2 Iteration 6 of 100
-T00 ERR ... 2023-8-25 5:25:2 Total Energy -40.2309588254
-T00 ERR ... 2023-8-25 5:25:2 DIIs error 0.000318947444496
-T00 ERR ... 2023-8-25 5:25:2 Delta Etot -0.00235133068769
-T00 ERR ...
-T00 ERR ... 2023-8-25 5:25:2 Iteration 7 of 100
-T00 ERR ... 2023-8-25 5:25:2 Total Energy -40.2309590803
-T00 ERR ... 2023-8-25 5:25:2 DIIs error 2.04315894491e-05
-T00 ERR ... 2023-8-25 5:25:2 Delta Etot -2.54895965668e-07
-T00 ERR ...
-T00 ERR ... 2023-8-25 5:25:2 Iteration 8 of 100
-T00 ERR ... 2023-8-25 5:25:2 Total Energy -40.2309590805
-T00 ERR ... 2023-8-25 5:25:2 DIIs error 1.08205769647e-05
-T00 ERR ... 2023-8-25 5:25:2 Delta Etot -2.43105091613e-10
-T00 ERR ...
-T00 ERR ... 2023-8-25 5:25:2 Iteration 9 of 100
-T00 ERR ... 2023-8-25 5:25:3 Total Energy -40.2309590809
-T00 ERR ... 2023-8-25 5:25:3 DIIs error 3.49759918426e-06
-T00 ERR ... 2023-8-25 5:25:3 Delta Etot -3.88894250136e-10
-T00 ERR ...
-T00 ERR ... 2023-8-25 5:25:3 Iteration 10 of 100
-T00 ERR ... 2023-8-25 5:25:3 Total Energy -40.2309590809
-T00 ERR ... 2023-8-25 5:25:3 DIIs error 9.09315422024e-07
-T00 ERR ... 2023-8-25 5:25:3 Delta Etot -4.52047288491e-11
-T00 ERR ...
-T00 ERR ... 2023-8-25 5:25:3 Iteration 11 of 100
-T00 ERR ... 2023-8-25 5:25:3 Total Energy -40.230959081
-T00 ERR ... 2023-8-25 5:25:3 DIIs error 1.36305438198e-09
-T00 ERR ... 2023-8-25 5:25:3 Delta Etot -3.01270119962e-12
-T00 ERR ... 2023-8-25 5:25:3 Total Energy has converged to -3.0127012e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36305438e-09
-T00 ERR ... 2023-8-25 5:25:3 Final Single Point Energy -40.230959081 Ha
-T00 ERR ... 2023-8-25 5:25:3 Final Local Exc contribution -5.18429663115 Ha
-T00 ERR ... 2023-8-25 5:25:3 Final Non Local Ex contribution -1.63926628975 Ha
+T00 ERR ... 2023-9-1 5:22:50 Iteration 1 of 100
+T00 ERR ... 2023-9-1 5:22:50 Total Energy -40.145662034
+T00 ERR ... 2023-9-1 5:22:50 DIIs error 0.219656569436
+T00 ERR ... 2023-9-1 5:22:50 Delta Etot 0
+T00 ERR ...
+T00 ERR ... 2023-9-1 5:22:50 Iteration 2 of 100
+T00 ERR ... 2023-9-1 5:22:50 Total Energy -40.1815804354
+T00 ERR ... 2023-9-1 5:22:50 DIIs error 0.128764126108
+T00 ERR ... 2023-9-1 5:22:50 Delta Etot -0.035918401391
+T00 ERR ...
+T00 ERR ... 2023-9-1 5:22:50 Iteration 3 of 100
+T00 ERR ... 2023-9-1 5:22:50 Total Energy -40.1980546609
+T00 ERR ... 2023-9-1 5:22:50 DIIs error 0.0793380627148
+T00 ERR ... 2023-9-1 5:22:50 Delta Etot -0.0164742255419
+T00 ERR ...
+T00 ERR ... 2023-9-1 5:22:50 Iteration 4 of 100
+T00 ERR ... 2023-9-1 5:22:51 Total Energy -40.2287153768
+T00 ERR ... 2023-9-1 5:22:51 DIIs error 0.0296186506909
+T00 ERR ... 2023-9-1 5:22:51 Delta Etot -0.0306607158465
+T00 ERR ...
+T00 ERR ... 2023-9-1 5:22:51 Iteration 5 of 100
+T00 ERR ... 2023-9-1 5:22:51 Total Energy -40.2286074947
+T00 ERR ... 2023-9-1 5:22:51 DIIs error 0.0311986969051
+T00 ERR ... 2023-9-1 5:22:51 Delta Etot 0.000107882067411
+T00 ERR ...
+T00 ERR ... 2023-9-1 5:22:51 Iteration 6 of 100
+T00 ERR ... 2023-9-1 5:22:51 Total Energy -40.2309588254
+T00 ERR ... 2023-9-1 5:22:51 DIIs error 0.000318947444464
+T00 ERR ... 2023-9-1 5:22:51 Delta Etot -0.00235133068763
+T00 ERR ...
+T00 ERR ... 2023-9-1 5:22:51 Iteration 7 of 100
+T00 ERR ... 2023-9-1 5:22:51 Total Energy -40.2309590803
+T00 ERR ... 2023-9-1 5:22:51 DIIs error 2.04315895085e-05
+T00 ERR ... 2023-9-1 5:22:51 Delta Etot -2.5489591593e-07
+T00 ERR ...
+T00 ERR ... 2023-9-1 5:22:51 Iteration 8 of 100
+T00 ERR ... 2023-9-1 5:22:51 Total Energy -40.2309590805
+T00 ERR ... 2023-9-1 5:22:51 DIIs error 1.08205770218e-05
+T00 ERR ... 2023-9-1 5:22:51 Delta Etot -2.43076669904e-10
+T00 ERR ...
+T00 ERR ... 2023-9-1 5:22:51 Iteration 9 of 100
+T00 ERR ... 2023-9-1 5:22:51 Total Energy -40.2309590809
+T00 ERR ... 2023-9-1 5:22:51 DIIs error 3.49759930662e-06
+T00 ERR ... 2023-9-1 5:22:51 Delta Etot -3.88915566418e-10
+T00 ERR ...
+T00 ERR ... 2023-9-1 5:22:51 Iteration 10 of 100
+T00 ERR ... 2023-9-1 5:22:51 Total Energy -40.2309590809
+T00 ERR ... 2023-9-1 5:22:51 DIIs error 9.09315477537e-07
+T00 ERR ... 2023-9-1 5:22:51 Delta Etot -4.52473614132e-11
+T00 ERR ...
+T00 ERR ... 2023-9-1 5:22:51 Iteration 11 of 100
+T00 ERR ... 2023-9-1 5:22:51 Total Energy -40.230959081
+T00 ERR ... 2023-9-1 5:22:51 DIIs error 1.36306170149e-09
+T00 ERR ... 2023-9-1 5:22:51 Delta Etot -3.01980662698e-12
+T00 ERR ... 2023-9-1 5:22:51 Total Energy has converged to -3.01980663e-12[Ha] after 11 iterations. DIIS error is converged up to 1.3630617e-09
+T00 ERR ... 2023-9-1 5:22:51 Final Single Point Energy -40.230959081 Ha
+T00 ERR ... 2023-9-1 5:22:51 Final Local Exc contribution -5.18429663115 Ha
+T00 ERR ... 2023-9-1 5:22:51 Final Non Local Ex contribution -1.63926628975 Ha
 T00 ERR ...   Orbital energies:
 T00 ERR ...   index occupation energy(Hartree)
 T00 ERR ...      0      2   -10.1479486478
@@ -16422,17 +16422,17 @@ <h2>QMMM calculations<a class="headerlink" href="#QMMM-calculations" title="Perm
 T00 ERR ...     14      0   +1.0904231683
 T00 ERR ...     15      0   +1.0921195357
 T00 ERR ...     16      0   +1.7121078357
-T00 ERR ... 2023-8-25 5:25:3 Electric Dipole is[e*bohr]:
+T00 ERR ... 2023-9-1 5:22:51 Electric Dipole is[e*bohr]:
                  dx=0.0193606710084
                  dy=0.0353547140009
-                 dz=-0.0142953891773
+                 dz=-0.0142953891774
 T00 ERR ... Writing result to temp.orb
-T00 ERR ... 2023-8-25 5:25:3 DFT calculation took 2.781872986 seconds.
-T00 ERR ... 2023-8-25 5:25:3 RPA level range [0:16]
-T00 ERR ... 2023-8-25 5:25:3 GW  level range [0:16]
-T00 ERR ... 2023-8-25 5:25:3 BSE level range occ[0:4]  virt[5:16]
+T00 ERR ... 2023-9-1 5:22:51 DFT calculation took 2.637151359 seconds.
+T00 ERR ... 2023-9-1 5:22:51 RPA level range [0:16]
+T00 ERR ... 2023-9-1 5:22:51 GW  level range [0:16]
+T00 ERR ... 2023-9-1 5:22:51 BSE level range occ[0:4]  virt[5:16]
 T00 ERR ...  BSE type: full
-T00 ERR ... 2023-8-25 5:25:3 BSE Hamiltonian has size 120x120
+T00 ERR ... 2023-9-1 5:22:51 BSE Hamiltonian has size 120x120
 T00 ERR ...  BSE without Hqp offdiagonal elements
 T00 ERR ...  Running GW as: G0W0
 T00 ERR ...  qp_sc_limit [Hartree]: 1e-05
@@ -16447,26 +16447,26 @@ <h2>QMMM calculations<a class="headerlink" href="#QMMM-calculations" title="Perm
 T00 ERR ...  QP solver: grid
 T00 ERR ...  QP grid steps: 1001
 T00 ERR ...  QP grid spacing: 0.001
-T00 ERR ... 2023-8-25 5:25:3 Using 2 threads
-T00 ERR ... 2023-8-25 5:25:3 Using native Eigen implementation, no BLAS overload
-T00 ERR ... 2023-8-25 5:25:3 Molecule Coordinates [A]
+T00 ERR ... 2023-9-1 5:22:51 Using 2 threads
+T00 ERR ... 2023-9-1 5:22:51 Using native Eigen implementation, no BLAS overload
+T00 ERR ... 2023-9-1 5:22:51 Molecule Coordinates [A]
 T00 ERR ...     0    C   30.3000 1.2704 5.5205
 T00 ERR ...     1    H   31.2392 1.4802 6.0301
 T00 ERR ...     2    H   30.4910 0.6554 4.6433
 T00 ERR ...     3    H   29.8500 2.2100 5.2100
 T00 ERR ...     4    H   29.6200 0.7500 6.2000
-T00 ERR ... 2023-8-25 5:25:3 DFT data was created by xtp
-T00 ERR ... 2023-8-25 5:25:3 Loaded DFT Basis Set 3-21G
-T00 ERR ... 2023-8-25 5:25:3 Filled DFT Basis of size 17
-T00 ERR ... 2023-8-25 5:25:3 Loaded Auxbasis Set aux-def2-svp
-T00 ERR ... 2023-8-25 5:25:3 Filled Auxbasis of size 104
-T00 ERR ... 2023-8-25 5:25:3 Calculating Mmn_beta (3-center-repulsion x orbitals)
-T00 ERR ... 2023-8-25 5:25:3 Calculated Mmn_beta (3-center-repulsion x orbitals)
-T00 ERR ... 2023-8-25 5:25:3 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH
-T00 ERR ... 2023-8-25 5:25:3 Set hybrid exchange factor: 0.25
-T00 ERR ... 2023-8-25 5:25:3 Calculated exchange-correlation expectation values
-T00 ERR ... 2023-8-25 5:25:3 Calculated Hartree exchange contribution
-T00 ERR ... 2023-8-25 5:25:3 Scissor shifting DFT energies by: 0 Hrt
+T00 ERR ... 2023-9-1 5:22:51 DFT data was created by xtp
+T00 ERR ... 2023-9-1 5:22:51 Loaded DFT Basis Set 3-21G
+T00 ERR ... 2023-9-1 5:22:51 Filled DFT Basis of size 17
+T00 ERR ... 2023-9-1 5:22:51 Loaded Auxbasis Set aux-def2-svp
+T00 ERR ... 2023-9-1 5:22:51 Filled Auxbasis of size 104
+T00 ERR ... 2023-9-1 5:22:51 Calculating Mmn_beta (3-center-repulsion x orbitals)
+T00 ERR ... 2023-9-1 5:22:51 Calculated Mmn_beta (3-center-repulsion x orbitals)
+T00 ERR ... 2023-9-1 5:22:51 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH
+T00 ERR ... 2023-9-1 5:22:52 Set hybrid exchange factor: 0.25
+T00 ERR ... 2023-9-1 5:22:52 Calculated exchange-correlation expectation values
+T00 ERR ... 2023-9-1 5:22:52 Calculated Hartree exchange contribution
+T00 ERR ... 2023-9-1 5:22:52 Scissor shifting DFT energies by: 0 Hrt
 T00 ERR ...   ====== Perturbative quasiparticle energies (Hartree) ======
 T00 ERR ...    DeltaHLGap = +0.215514 Hartree
 T00 ERR ...   Level =    0 DFT = -10.1479 VXC = -1.7031 S-X = -2.6689 S-C = +0.5631 GWA = -10.5506
@@ -16486,8 +16486,8 @@ <h2>QMMM calculations<a class="headerlink" href="#QMMM-calculations" title="Perm
 T00 ERR ...   Level =   14 DFT = +1.0904 VXC = -0.3953 S-X = -0.1271 S-C = -0.1730 GWA = +1.1857
 T00 ERR ...   Level =   15 DFT = +1.0921 VXC = -0.3946 S-X = -0.1268 S-C = -0.1726 GWA = +1.1873
 T00 ERR ...   Level =   16 DFT = +1.7121 VXC = -0.3559 S-X = -0.1045 S-C = -0.0297 GWA = +1.9338
-T00 ERR ... 2023-8-25 5:25:3 Calculated offdiagonal part of Sigma
-T00 ERR ... 2023-8-25 5:25:3 Full quasiparticle Hamiltonian
+T00 ERR ... 2023-9-1 5:22:52 Calculated offdiagonal part of Sigma
+T00 ERR ... 2023-9-1 5:22:52 Full quasiparticle Hamiltonian
 T00 ERR ...   ====== Diagonalized quasiparticle energies (Hartree) ======
 T00 ERR ...   Level =    0 PQP = -10.550598 DQP = -10.550784
 T00 ERR ...   Level =    1 PQP = -0.824112 DQP = -0.824557
@@ -16506,23 +16506,23 @@ <h2>QMMM calculations<a class="headerlink" href="#QMMM-calculations" title="Perm
 T00 ERR ...   Level =   14 PQP = +1.185716 DQP = +1.191519
 T00 ERR ...   Level =   15 PQP = +1.187304 DQP = +1.289811
 T00 ERR ...   Level =   16 PQP = +1.933788 DQP = +1.947619
-T00 ERR ... 2023-8-25 5:25:3 Diagonalized QP Hamiltonian
-T00 ERR ... 2023-8-25 5:25:3 GW calculation took 0.202864763 seconds.
-T00 ERR ... 2023-8-25 5:25:3 Setup Full triplet hamiltonian
-T00 ERR ... 2023-8-25 5:25:3 Davidson Solver using 2 threads.
-T00 ERR ... 2023-8-25 5:25:3 Tolerance : 0.0001
-T00 ERR ... 2023-8-25 5:25:3 DPR Correction
-T00 ERR ... 2023-8-25 5:25:3 Matrix size : 120x120
-T00 ERR ... 2023-8-25 5:25:3 iter       Search Space    Norm
-T00 ERR ... 2023-8-25 5:25:3    0           20   1.28e-01         0.00% converged
-T00 ERR ... 2023-8-25 5:25:3    1           35   1.41e-02         0.00% converged
-T00 ERR ... 2023-8-25 5:25:3    2           50   8.59e-04        10.00% converged
-T00 ERR ... 2023-8-25 5:25:3    3           62   2.81e-05        100.00% converged
-T00 ERR ... 2023-8-25 5:25:3 Davidson converged after 3 iterations.
-T00 ERR ... 2023-8-25 5:25:3-----------------------------------
-T00 ERR ... 2023-8-25 5:25:3- Davidson ran for 0.011777283secs.
-T00 ERR ... 2023-8-25 5:25:3-----------------------------------
-T00 ERR ... 2023-8-25 5:25:3 Solved BSE for triplets
+T00 ERR ... 2023-9-1 5:22:52 Diagonalized QP Hamiltonian
+T00 ERR ... 2023-9-1 5:22:52 GW calculation took 0.190912143 seconds.
+T00 ERR ... 2023-9-1 5:22:52 Setup Full triplet hamiltonian
+T00 ERR ... 2023-9-1 5:22:52 Davidson Solver using 2 threads.
+T00 ERR ... 2023-9-1 5:22:52 Tolerance : 0.0001
+T00 ERR ... 2023-9-1 5:22:52 DPR Correction
+T00 ERR ... 2023-9-1 5:22:52 Matrix size : 120x120
+T00 ERR ... 2023-9-1 5:22:52 iter       Search Space    Norm
+T00 ERR ... 2023-9-1 5:22:52    0           20   1.28e-01         0.00% converged
+T00 ERR ... 2023-9-1 5:22:52    1           35   1.41e-02         0.00% converged
+T00 ERR ... 2023-9-1 5:22:52    2           50   8.59e-04        10.00% converged
+T00 ERR ... 2023-9-1 5:22:52    3           62   2.81e-05        100.00% converged
+T00 ERR ... 2023-9-1 5:22:52 Davidson converged after 3 iterations.
+T00 ERR ... 2023-9-1 5:22:52-----------------------------------
+T00 ERR ... 2023-9-1 5:22:52- Davidson ran for 0.01580502secs.
+T00 ERR ... 2023-9-1 5:22:52-----------------------------------
+T00 ERR ... 2023-9-1 5:22:52 Solved BSE for triplets
 T00 ERR ...   ====== triplet energies (eV) ======
 T00 ERR ...   T =    1 Omega = +11.590450210928 eV  lamdba = +106.98 nm &lt;FT&gt; = +22.7900 &lt;K_d&gt; = -11.1996
 T00 ERR ...
@@ -16530,7 +16530,7 @@ <h2>QMMM calculations<a class="headerlink" href="#QMMM-calculations" title="Perm
 T00 ERR ...
 T00 ERR ...   T =    3 Omega = +11.827074595569 eV  lamdba = +104.84 nm &lt;FT&gt; = +22.4832 &lt;K_d&gt; = -10.6561
 T00 ERR ...
-T00 ERR ...   T =    4 Omega = +11.875195227654 eV  lamdba = +104.42 nm &lt;FT&gt; = +22.4500 &lt;K_d&gt; = -10.5748
+T00 ERR ...   T =    4 Omega = +11.875195227655 eV  lamdba = +104.42 nm &lt;FT&gt; = +22.4500 &lt;K_d&gt; = -10.5748
 T00 ERR ...
 T00 ERR ...   T =    5 Omega = +13.656657594868 eV  lamdba = +90.80 nm &lt;FT&gt; = +22.2470 &lt;K_d&gt; = -8.5903
 T00 ERR ...
@@ -16538,7 +16538,7 @@ <h2>QMMM calculations<a class="headerlink" href="#QMMM-calculations" title="Perm
 T00 ERR ...
 T00 ERR ...   T =    7 Omega = +13.943259371057 eV  lamdba = +88.93 nm &lt;FT&gt; = +22.3952 &lt;K_d&gt; = -8.4520
 T00 ERR ...
-T00 ERR ...   T =    8 Omega = +14.129640172460 eV  lamdba = +87.76 nm &lt;FT&gt; = +22.7313 &lt;K_d&gt; = -8.6017
+T00 ERR ...   T =    8 Omega = +14.129640172461 eV  lamdba = +87.76 nm &lt;FT&gt; = +22.7313 &lt;K_d&gt; = -8.6017
 T00 ERR ...            HOMO-0   -&gt; LUMO+1    : 72.0%
 T00 ERR ...
 T00 ERR ...   T =    9 Omega = +14.226372414743 eV  lamdba = +87.16 nm &lt;FT&gt; = +22.8418 &lt;K_d&gt; = -8.6154
@@ -16546,51 +16546,51 @@ <h2>QMMM calculations<a class="headerlink" href="#QMMM-calculations" title="Perm
 T00 ERR ...   T =   10 Omega = +14.374676546668 eV  lamdba = +86.26 nm &lt;FT&gt; = +22.8660 &lt;K_d&gt; = -8.4913
 T00 ERR ...            HOMO-2   -&gt; LUMO+2    : 56.1%
 T00 ERR ...
-T00 ERR ... 2023-8-25 5:25:3 Setup Full singlet hamiltonian
-T00 ERR ... 2023-8-25 5:25:3 Davidson Solver using 2 threads.
-T00 ERR ... 2023-8-25 5:25:3 Tolerance : 0.0001
-T00 ERR ... 2023-8-25 5:25:3 DPR Correction
-T00 ERR ... 2023-8-25 5:25:3 Matrix size : 120x120
-T00 ERR ... 2023-8-25 5:25:3 iter       Search Space    Norm
-T00 ERR ... 2023-8-25 5:25:3    0           20   1.28e-01         0.00% converged
-T00 ERR ... 2023-8-25 5:25:3    1           35   1.29e-02         0.00% converged
-T00 ERR ... 2023-8-25 5:25:3    2           50   9.32e-04        40.00% converged
-T00 ERR ... 2023-8-25 5:25:3    3           61   3.38e-05        100.00% converged
-T00 ERR ... 2023-8-25 5:25:3 Davidson converged after 3 iterations.
-T00 ERR ... 2023-8-25 5:25:3-----------------------------------
-T00 ERR ... 2023-8-25 5:25:3- Davidson ran for 0.0128356secs.
-T00 ERR ... 2023-8-25 5:25:3-----------------------------------
-T00 ERR ... 2023-8-25 5:25:3 Solved BSE for singlets
+T00 ERR ... 2023-9-1 5:22:52 Setup Full singlet hamiltonian
+T00 ERR ... 2023-9-1 5:22:52 Davidson Solver using 2 threads.
+T00 ERR ... 2023-9-1 5:22:52 Tolerance : 0.0001
+T00 ERR ... 2023-9-1 5:22:52 DPR Correction
+T00 ERR ... 2023-9-1 5:22:52 Matrix size : 120x120
+T00 ERR ... 2023-9-1 5:22:52 iter       Search Space    Norm
+T00 ERR ... 2023-9-1 5:22:52    0           20   1.28e-01         0.00% converged
+T00 ERR ... 2023-9-1 5:22:52    1           35   1.29e-02         0.00% converged
+T00 ERR ... 2023-9-1 5:22:52    2           50   9.32e-04        40.00% converged
+T00 ERR ... 2023-9-1 5:22:52    3           61   3.38e-05        100.00% converged
+T00 ERR ... 2023-9-1 5:22:52 Davidson converged after 3 iterations.
+T00 ERR ... 2023-9-1 5:22:52-----------------------------------
+T00 ERR ... 2023-9-1 5:22:52- Davidson ran for 0.012659016secs.
+T00 ERR ... 2023-9-1 5:22:52-----------------------------------
+T00 ERR ... 2023-9-1 5:22:52 Solved BSE for singlets
 T00 ERR ...   ====== singlet energies (eV) ======
 T00 ERR ...   S =    1 Omega = +13.838549782372 eV  lamdba = +89.60 nm &lt;FT&gt; = +21.2209 &lt;K_x&gt; = +0.9776 &lt;K_d&gt; = -8.3599
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.5302 dy = +0.4089 dz = -0.3397 |d|^2 = +0.5638 f = +0.1911
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.5302 dy = -0.4089 dz = +0.3397 |d|^2 = +0.5638 f = +0.1911
 T00 ERR ...            HOMO-0   -&gt; LUMO+0    : 98.7%
 T00 ERR ...
 T00 ERR ...   S =    2 Omega = +13.899924493520 eV  lamdba = +89.21 nm &lt;FT&gt; = +21.2939 &lt;K_x&gt; = +1.0287 &lt;K_d&gt; = -8.4227
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1896 dy = +0.6257 dz = +0.4731 |d|^2 = +0.6513 f = +0.2218
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1896 dy = -0.6257 dz = -0.4731 |d|^2 = +0.6513 f = +0.2218
 T00 ERR ...            HOMO-1   -&gt; LUMO+0    : 97.0%
 T00 ERR ...
-T00 ERR ...   S =    3 Omega = +13.966211980021 eV  lamdba = +88.79 nm &lt;FT&gt; = +21.3573 &lt;K_x&gt; = +1.1860 &lt;K_d&gt; = -8.5770
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.6224 dy = +0.3190 dz = -0.6421 |d|^2 = +0.9014 f = +0.3084
+T00 ERR ...   S =    3 Omega = +13.966211980022 eV  lamdba = +88.79 nm &lt;FT&gt; = +21.3573 &lt;K_x&gt; = +1.1860 &lt;K_d&gt; = -8.5770
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.6224 dy = -0.3190 dz = +0.6421 |d|^2 = +0.9014 f = +0.3084
 T00 ERR ...            HOMO-2   -&gt; LUMO+0    : 97.5%
 T00 ERR ...
 T00 ERR ...   S =    4 Omega = +14.551152045788 eV  lamdba = +85.22 nm &lt;FT&gt; = +22.7162 &lt;K_x&gt; = +0.3387 &lt;K_d&gt; = -8.5038
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1704 dy = -0.0702 dz = +0.0443 |d|^2 = +0.0359 f = +0.0128
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1704 dy = +0.0702 dz = -0.0443 |d|^2 = +0.0359 f = +0.0128
 T00 ERR ...            HOMO-0   -&gt; LUMO+1    : 77.0%
 T00 ERR ...
 T00 ERR ...   S =    5 Omega = +14.601152862158 eV  lamdba = +84.92 nm &lt;FT&gt; = +22.7822 &lt;K_x&gt; = +0.3232 &lt;K_d&gt; = -8.5043
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0460 dy = -0.1295 dz = -0.2160 |d|^2 = +0.0656 f = +0.0234
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0460 dy = +0.1295 dz = +0.2160 |d|^2 = +0.0656 f = +0.0234
 T00 ERR ...            HOMO-1   -&gt; LUMO+1    : 60.6%
 T00 ERR ...
 T00 ERR ...   S =    6 Omega = +14.637499005976 eV  lamdba = +84.71 nm &lt;FT&gt; = +22.8481 &lt;K_x&gt; = +0.2777 &lt;K_d&gt; = -8.4883
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1206 dy = +0.0280 dz = -0.0821 |d|^2 = +0.0221 f = +0.0079
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1206 dy = -0.0280 dz = +0.0821 |d|^2 = +0.0221 f = +0.0079
 T00 ERR ...            HOMO-0   -&gt; LUMO+2    : 55.6%
 T00 ERR ...
 T00 ERR ...   S =    7 Omega = +14.990772476224 eV  lamdba = +82.72 nm &lt;FT&gt; = +22.8543 &lt;K_x&gt; = +0.7066 &lt;K_d&gt; = -8.5701
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0540 dy = -0.0878 dz = -0.0594 |d|^2 = +0.0142 f = +0.0052
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0540 dy = +0.0878 dz = +0.0594 |d|^2 = +0.0142 f = +0.0052
 T00 ERR ...
 T00 ERR ...   S =    8 Omega = +15.014770780725 eV  lamdba = +82.59 nm &lt;FT&gt; = +22.9068 &lt;K_x&gt; = +0.6670 &lt;K_d&gt; = -8.5591
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0179 dy = -0.0439 dz = +0.0304 |d|^2 = +0.0032 f = +0.0012
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0179 dy = +0.0439 dz = -0.0304 |d|^2 = +0.0032 f = +0.0012
 T00 ERR ...            HOMO-2   -&gt; LUMO+3    : 70.5%
 T00 ERR ...
 T00 ERR ...   S =    9 Omega = +15.998982402875 eV  lamdba = +77.50 nm &lt;FT&gt; = +23.1683 &lt;K_x&gt; = +2.1886 &lt;K_d&gt; = -9.3578
@@ -16600,42 +16600,42 @@ <h2>QMMM calculations<a class="headerlink" href="#QMMM-calculations" title="Perm
 T00 ERR ...   S =   10 Omega = +16.031811994955 eV  lamdba = +77.35 nm &lt;FT&gt; = +23.2251 &lt;K_x&gt; = +2.2797 &lt;K_d&gt; = -9.4730
 T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.4409 dy = +1.0818 dz = +0.8258 |d|^2 = +2.0466 f = +0.8039
 T00 ERR ...
-T00 ERR ... 2023-8-25 5:25:3 BSE calculation took 0.02819474 seconds.
-T00 ERR ... 2023-8-25 5:25:3 GWBSE calculation finished
+T00 ERR ... 2023-9-1 5:22:52 BSE calculation took 0.032010341 seconds.
+T00 ERR ... 2023-9-1 5:22:52 GWBSE calculation finished
 T00 ERR ... Next State is: s1
-T00 ERR ... 2023-8-25 5:25:3 Evaluating polarregion 1
-T00 ERR ... 2023-8-25 5:25:3 Evaluating interaction between polarregion 1 and qmregion 0
+T00 ERR ... 2023-9-1 5:22:52 Evaluating polarregion 1
+T00 ERR ... 2023-9-1 5:22:52 Evaluating interaction between polarregion 1 and qmregion 0
 T00 ERR ... Next State is: s1
-T00 ERR ... 2023-8-25 5:25:4 Evaluating interaction between polarregion 1 and staticregion 2
-T00 ERR ... 2023-8-25 5:25:4 Starting Solving for classical polarization with 1380 degrees of freedom.
-T00 ERR ... 2023-8-25 5:25:4 CG: #iterations: 1, estimated error: 4.81073266792e-05
+T00 ERR ... 2023-9-1 5:22:52 Evaluating interaction between polarregion 1 and staticregion 2
+T00 ERR ... 2023-9-1 5:22:52 Starting Solving for classical polarization with 1380 degrees of freedom.
+T00 ERR ... 2023-9-1 5:22:52 CG: #iterations: 1, estimated error: 4.81073267144e-05
 T00 ERR ...   Total static energy [hrt]= 0.0009102654542
 T00 ERR ...   Total polar energy [hrt]= 0.0008138909845
 T00 ERR ...  Total energy [hrt]= 0.001724156439
-T00 ERR ... 2023-8-25 5:25:4 Evaluating staticregion 2
-T00 ERR ... 2023-8-25 5:25:4 Writing checkpoint to checkpoint_iter_9.hdf5
-T00 ERR ...  Region:qmregion 0 is not converged deltaE=3.124694274e-06 RMS Dmat=0.0001436156627 MaxDmat=0.0008267815798
-T00 ERR ... 2023-8-25 5:25:4 Region:polarregion 1 is converged deltaE=1.453495101e-06
-T00 ERR ... 2023-8-25 5:25:4 --Total Energy all regions -39.7206776
-T00 ERR ... 2023-8-25 5:25:4 --Inter Region SCF Iteration 10 of 50
-T00 ERR ... 2023-8-25 5:25:4 Evaluating qmregion 0
-T00 ERR ... 2023-8-25 5:25:4 Evaluating interaction between qmregion 0 and polarregion 1
-T00 ERR ... 2023-8-25 5:25:4 Evaluating interaction between qmregion 0 and staticregion 2
+T00 ERR ... 2023-9-1 5:22:52 Evaluating staticregion 2
+T00 ERR ... 2023-9-1 5:22:52 Writing checkpoint to checkpoint_iter_9.hdf5
+T00 ERR ...  Region:qmregion 0 is not converged deltaE=3.124694267e-06 RMS Dmat=0.0001436156629 MaxDmat=0.0008267815808
+T00 ERR ... 2023-9-1 5:22:52 Region:polarregion 1 is converged deltaE=1.453495103e-06
+T00 ERR ... 2023-9-1 5:22:52 --Total Energy all regions -39.7206776
+T00 ERR ... 2023-9-1 5:22:52 --Inter Region SCF Iteration 10 of 50
+T00 ERR ... 2023-9-1 5:22:52 Evaluating qmregion 0
+T00 ERR ... 2023-9-1 5:22:52 Evaluating interaction between qmregion 0 and polarregion 1
+T00 ERR ... 2023-9-1 5:22:52 Evaluating interaction between qmregion 0 and staticregion 2
 T00 ERR ... Running DFT calculation
-T00 ERR ... 2023-8-25 5:25:4 Using 2 threads
-T00 ERR ... 2023-8-25 5:25:4 Using native Eigen implementation, no BLAS overload
+T00 ERR ... 2023-9-1 5:22:52 Using 2 threads
+T00 ERR ... 2023-9-1 5:22:52 Using native Eigen implementation, no BLAS overload
 T00 ERR ...  Molecule Coordinates [A]
 T00 ERR ...   C   +30.3000 +1.2704 +5.5205
 T00 ERR ...   H   +31.2392 +1.4802 +6.0301
 T00 ERR ...   H   +30.4910 +0.6554 +4.6433
 T00 ERR ...   H   +29.8500 +2.2100 +5.2100
 T00 ERR ...   H   +29.6200 +0.7500 +6.2000
-T00 ERR ... 2023-8-25 5:25:4 Loaded DFT Basis Set 3-21G with 17 functions
-T00 ERR ... 2023-8-25 5:25:4 Loaded AUX Basis Set aux-def2-svp with 104 functions
-T00 ERR ... 2023-8-25 5:25:4 Total number of electrons: 10
-T00 ERR ... 2023-8-25 5:25:4 Smallest value of AOOverlap matrix is 0.03364074275
-T00 ERR ... 2023-8-25 5:25:4 Removed 0 basisfunction from inverse overlap matrix
-T00 ERR ... 2023-8-25 5:25:4 Convergence Options:
+T00 ERR ... 2023-9-1 5:22:52 Loaded DFT Basis Set 3-21G with 17 functions
+T00 ERR ... 2023-9-1 5:22:52 Loaded AUX Basis Set aux-def2-svp with 104 functions
+T00 ERR ... 2023-9-1 5:22:52 Total number of electrons: 10
+T00 ERR ... 2023-9-1 5:22:52 Smallest value of AOOverlap matrix is 0.03364074275
+T00 ERR ... 2023-9-1 5:22:52 Removed 0 basisfunction from inverse overlap matrix
+T00 ERR ... 2023-9-1 5:22:52 Convergence Options:
 T00 ERR ...              Delta E [Ha]: 1e-07
 T00 ERR ...              DIIS max error: 1e-07
 T00 ERR ...              DIIS histlength: 20
@@ -16645,10 +16645,10 @@ <h2>QMMM calculations<a class="headerlink" href="#QMMM-calculations" title="Perm
 T00 ERR ...              Levelshift[Ha]: 0
 T00 ERR ...              Levelshift end: 0.2
 T00 ERR ...              Mixing Parameter alpha: 0.7
-T00 ERR ... 2023-8-25 5:25:4 Setup invariant parts of Electron Repulsion integrals
-T00 ERR ... 2023-8-25 5:25:4 Constructed independent particle hamiltonian
-T00 ERR ... 2023-8-25 5:25:4 Nuclear Repulsion Energy is 13.4434088
-T00 ERR ... 2023-8-25 5:25:4 1350 External sites
+T00 ERR ... 2023-9-1 5:22:52 Setup invariant parts of Electron Repulsion integrals
+T00 ERR ... 2023-9-1 5:22:52 Constructed independent particle hamiltonian
+T00 ERR ... 2023-9-1 5:22:52 Nuclear Repulsion Energy is 13.4434088
+T00 ERR ... 2023-9-1 5:22:52 1350 External sites
 T00 ERR ...  Name      Coordinates[a0]     charge[e]         dipole[e*a0]
 T00 ERR ...   C   +63.8902 +7.9543 +11.0171   -0.3282   +0.0090 +0.0011 -0.0060
 T00 ERR ...   H   +62.3892 +6.5470 +10.9796   +0.0824   +0.0094 +0.0029 -0.0001
@@ -16702,78 +16702,78 @@ <h2>QMMM calculations<a class="headerlink" href="#QMMM-calculations" title="Perm
 T00 ERR ...   H   +63.3627 +17.1020 +18.3492   +0.0819   -0.0014 -0.0005 +0.0014
 T00 ERR ...               ... (1300 sites not displayed)
 
-T00 ERR ... 2023-8-25 5:25:4 Filled DFT external multipole potential matrix
-T00 ERR ... 2023-8-25 5:25:4 Nuclei-external site interaction energy 0.0204347161
-T00 ERR ... 2023-8-25 5:25:4 Using hybrid functional with alpha=0.25
-T00 ERR ... 2023-8-25 5:25:4 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH
-T00 ERR ... 2023-8-25 5:25:4 Setup Initial Guess using: atom
-T00 ERR ... 2023-8-25 5:25:4 Calculating atom density for Cadding at
+T00 ERR ... 2023-9-1 5:22:52 Filled DFT external multipole potential matrix
+T00 ERR ... 2023-9-1 5:22:52 Nuclei-external site interaction energy 0.0204347161
+T00 ERR ... 2023-9-1 5:22:52 Using hybrid functional with alpha=0.25
+T00 ERR ... 2023-9-1 5:22:52 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH
+T00 ERR ... 2023-9-1 5:22:52 Setup Initial Guess using: atom
+T00 ERR ... 2023-9-1 5:22:52 Calculating atom density for Cadding at
  position
 
-T00 ERR ... 2023-8-25 5:25:5 Calculating atom density for Hadding at
+T00 ERR ... 2023-9-1 5:22:53 Calculating atom density for Hadding at
  position
 
-T00 ERR ... 2023-8-25 5:25:5 STARTING SCF cycle
+T00 ERR ... 2023-9-1 5:22:54 STARTING SCF cycle
 T00 ERR ...  --------------------------------------------------------------------------
 T00 ERR ...
-T00 ERR ... 2023-8-25 5:25:5 Iteration 1 of 100
-T00 ERR ... 2023-8-25 5:25:5 Total Energy -40.1456604338
-T00 ERR ... 2023-8-25 5:25:5 DIIs error 0.219656568785
-T00 ERR ... 2023-8-25 5:25:5 Delta Etot 0
-T00 ERR ...
-T00 ERR ... 2023-8-25 5:25:5 Iteration 2 of 100
-T00 ERR ... 2023-8-25 5:25:5 Total Energy -40.1815788354
-T00 ERR ... 2023-8-25 5:25:5 DIIs error 0.128764126716
-T00 ERR ... 2023-8-25 5:25:5 Delta Etot -0.035918401647
-T00 ERR ...
-T00 ERR ... 2023-8-25 5:25:5 Iteration 3 of 100
-T00 ERR ... 2023-8-25 5:25:6 Total Energy -40.1980530614
-T00 ERR ... 2023-8-25 5:25:6 DIIs error 0.0793380631784
-T00 ERR ... 2023-8-25 5:25:6 Delta Etot -0.016474225941
-T00 ERR ...
-T00 ERR ... 2023-8-25 5:25:6 Iteration 4 of 100
-T00 ERR ... 2023-8-25 5:25:6 Total Energy -40.2287137776
-T00 ERR ... 2023-8-25 5:25:6 DIIs error 0.0296185989468
-T00 ERR ... 2023-8-25 5:25:6 Delta Etot -0.0306607162724
-T00 ERR ...
-T00 ERR ... 2023-8-25 5:25:6 Iteration 5 of 100
-T00 ERR ... 2023-8-25 5:25:6 Total Energy -40.2286058958
-T00 ERR ... 2023-8-25 5:25:6 DIIs error 0.0311986456688
-T00 ERR ... 2023-8-25 5:25:6 Delta Etot 0.000107881870157
-T00 ERR ...
-T00 ERR ... 2023-8-25 5:25:6 Iteration 6 of 100
-T00 ERR ... 2023-8-25 5:25:6 Total Energy -40.2309572264
-T00 ERR ... 2023-8-25 5:25:6 DIIs error 0.000318946537672
-T00 ERR ... 2023-8-25 5:25:6 Delta Etot -0.00235133061725
-T00 ERR ...
-T00 ERR ... 2023-8-25 5:25:6 Iteration 7 of 100
-T00 ERR ... 2023-8-25 5:25:6 Total Energy -40.2309574813
-T00 ERR ... 2023-8-25 5:25:6 DIIs error 2.04304566827e-05
-T00 ERR ... 2023-8-25 5:25:6 Delta Etot -2.54895034857e-07
-T00 ERR ...
-T00 ERR ... 2023-8-25 5:25:6 Iteration 8 of 100
-T00 ERR ... 2023-8-25 5:25:6 Total Energy -40.2309574815
-T00 ERR ... 2023-8-25 5:25:6 DIIs error 1.08204648032e-05
-T00 ERR ... 2023-8-25 5:25:6 Delta Etot -2.43062459049e-10
-T00 ERR ...
-T00 ERR ... 2023-8-25 5:25:6 Iteration 9 of 100
-T00 ERR ... 2023-8-25 5:25:6 Total Energy -40.2309574819
-T00 ERR ... 2023-8-25 5:25:6 DIIs error 3.49909563029e-06
-T00 ERR ... 2023-8-25 5:25:6 Delta Etot -3.88823195863e-10
-T00 ERR ...
-T00 ERR ... 2023-8-25 5:25:6 Iteration 10 of 100
-T00 ERR ... 2023-8-25 5:25:6 Total Energy -40.230957482
-T00 ERR ... 2023-8-25 5:25:6 DIIs error 9.09400773513e-07
-T00 ERR ... 2023-8-25 5:25:6 Delta Etot -4.53326265415e-11
-T00 ERR ...
-T00 ERR ... 2023-8-25 5:25:6 Iteration 11 of 100
-T00 ERR ... 2023-8-25 5:25:7 Total Energy -40.230957482
-T00 ERR ... 2023-8-25 5:25:7 DIIs error 1.3629597585e-09
-T00 ERR ... 2023-8-25 5:25:7 Delta Etot -3.02691205434e-12
-T00 ERR ... 2023-8-25 5:25:7 Total Energy has converged to -3.02691205e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36295976e-09
-T00 ERR ... 2023-8-25 5:25:7 Final Single Point Energy -40.230957482 Ha
-T00 ERR ... 2023-8-25 5:25:7 Final Local Exc contribution -5.18429662622 Ha
-T00 ERR ... 2023-8-25 5:25:7 Final Non Local Ex contribution -1.63926628795 Ha
+T00 ERR ... 2023-9-1 5:22:54 Iteration 1 of 100
+T00 ERR ... 2023-9-1 5:22:54 Total Energy -40.1456604338
+T00 ERR ... 2023-9-1 5:22:54 DIIs error 0.219656568785
+T00 ERR ... 2023-9-1 5:22:54 Delta Etot 0
+T00 ERR ...
+T00 ERR ... 2023-9-1 5:22:54 Iteration 2 of 100
+T00 ERR ... 2023-9-1 5:22:54 Total Energy -40.1815788354
+T00 ERR ... 2023-9-1 5:22:54 DIIs error 0.128764126716
+T00 ERR ... 2023-9-1 5:22:54 Delta Etot -0.035918401647
+T00 ERR ...
+T00 ERR ... 2023-9-1 5:22:54 Iteration 3 of 100
+T00 ERR ... 2023-9-1 5:22:54 Total Energy -40.1980530614
+T00 ERR ... 2023-9-1 5:22:54 DIIs error 0.0793380631784
+T00 ERR ... 2023-9-1 5:22:54 Delta Etot -0.016474225941
+T00 ERR ...
+T00 ERR ... 2023-9-1 5:22:54 Iteration 4 of 100
+T00 ERR ... 2023-9-1 5:22:54 Total Energy -40.2287137776
+T00 ERR ... 2023-9-1 5:22:54 DIIs error 0.0296185989468
+T00 ERR ... 2023-9-1 5:22:54 Delta Etot -0.0306607162724
+T00 ERR ...
+T00 ERR ... 2023-9-1 5:22:54 Iteration 5 of 100
+T00 ERR ... 2023-9-1 5:22:54 Total Energy -40.2286058958
+T00 ERR ... 2023-9-1 5:22:54 DIIs error 0.0311986456688
+T00 ERR ... 2023-9-1 5:22:54 Delta Etot 0.000107881870207
+T00 ERR ...
+T00 ERR ... 2023-9-1 5:22:54 Iteration 6 of 100
+T00 ERR ... 2023-9-1 5:22:54 Total Energy -40.2309572264
+T00 ERR ... 2023-9-1 5:22:54 DIIs error 0.000318946537665
+T00 ERR ... 2023-9-1 5:22:54 Delta Etot -0.00235133061729
+T00 ERR ...
+T00 ERR ... 2023-9-1 5:22:54 Iteration 7 of 100
+T00 ERR ... 2023-9-1 5:22:54 Total Energy -40.2309574813
+T00 ERR ... 2023-9-1 5:22:54 DIIs error 2.04304566761e-05
+T00 ERR ... 2023-9-1 5:22:54 Delta Etot -2.54895056173e-07
+T00 ERR ...
+T00 ERR ... 2023-9-1 5:22:54 Iteration 8 of 100
+T00 ERR ... 2023-9-1 5:22:55 Total Energy -40.2309574815
+T00 ERR ... 2023-9-1 5:22:55 DIIs error 1.08204648162e-05
+T00 ERR ... 2023-9-1 5:22:55 Delta Etot -2.4300561563e-10
+T00 ERR ...
+T00 ERR ... 2023-9-1 5:22:55 Iteration 9 of 100
+T00 ERR ... 2023-9-1 5:22:55 Total Energy -40.2309574819
+T00 ERR ... 2023-9-1 5:22:55 DIIs error 3.49909563501e-06
+T00 ERR ... 2023-9-1 5:22:55 Delta Etot -3.88908460991e-10
+T00 ERR ...
+T00 ERR ... 2023-9-1 5:22:55 Iteration 10 of 100
+T00 ERR ... 2023-9-1 5:22:55 Total Energy -40.230957482
+T00 ERR ... 2023-9-1 5:22:55 DIIs error 9.09400771942e-07
+T00 ERR ... 2023-9-1 5:22:55 Delta Etot -4.52473614132e-11
+T00 ERR ...
+T00 ERR ... 2023-9-1 5:22:55 Iteration 11 of 100
+T00 ERR ... 2023-9-1 5:22:55 Total Energy -40.230957482
+T00 ERR ... 2023-9-1 5:22:55 DIIs error 1.36294151202e-09
+T00 ERR ... 2023-9-1 5:22:55 Delta Etot -3.04112290905e-12
+T00 ERR ... 2023-9-1 5:22:55 Total Energy has converged to -3.04112291e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36294151e-09
+T00 ERR ... 2023-9-1 5:22:55 Final Single Point Energy -40.230957482 Ha
+T00 ERR ... 2023-9-1 5:22:55 Final Local Exc contribution -5.18429662622 Ha
+T00 ERR ... 2023-9-1 5:22:55 Final Non Local Ex contribution -1.63926628795 Ha
 T00 ERR ...   Orbital energies:
 T00 ERR ...   index occupation energy(Hartree)
 T00 ERR ...      0      2   -10.1479484809
@@ -16793,17 +16793,17 @@ <h2>QMMM calculations<a class="headerlink" href="#QMMM-calculations" title="Perm
 T00 ERR ...     14      0   +1.0904252837
 T00 ERR ...     15      0   +1.0921194365
 T00 ERR ...     16      0   +1.7121080246
-T00 ERR ... 2023-8-25 5:25:7 Electric Dipole is[e*bohr]:
+T00 ERR ... 2023-9-1 5:22:55 Electric Dipole is[e*bohr]:
                  dx=0.0193908901714
                  dy=0.0353579235205
                  dz=-0.0142991897414
 T00 ERR ... Writing result to temp.orb
-T00 ERR ... 2023-8-25 5:25:7 DFT calculation took 2.771949317 seconds.
-T00 ERR ... 2023-8-25 5:25:7 RPA level range [0:16]
-T00 ERR ... 2023-8-25 5:25:7 GW  level range [0:16]
-T00 ERR ... 2023-8-25 5:25:7 BSE level range occ[0:4]  virt[5:16]
+T00 ERR ... 2023-9-1 5:22:55 DFT calculation took 2.630750865 seconds.
+T00 ERR ... 2023-9-1 5:22:55 RPA level range [0:16]
+T00 ERR ... 2023-9-1 5:22:55 GW  level range [0:16]
+T00 ERR ... 2023-9-1 5:22:55 BSE level range occ[0:4]  virt[5:16]
 T00 ERR ...  BSE type: full
-T00 ERR ... 2023-8-25 5:25:7 BSE Hamiltonian has size 120x120
+T00 ERR ... 2023-9-1 5:22:55 BSE Hamiltonian has size 120x120
 T00 ERR ...  BSE without Hqp offdiagonal elements
 T00 ERR ...  Running GW as: G0W0
 T00 ERR ...  qp_sc_limit [Hartree]: 1e-05
@@ -16818,26 +16818,26 @@ <h2>QMMM calculations<a class="headerlink" href="#QMMM-calculations" title="Perm
 T00 ERR ...  QP solver: grid
 T00 ERR ...  QP grid steps: 1001
 T00 ERR ...  QP grid spacing: 0.001
-T00 ERR ... 2023-8-25 5:25:7 Using 2 threads
-T00 ERR ... 2023-8-25 5:25:7 Using native Eigen implementation, no BLAS overload
-T00 ERR ... 2023-8-25 5:25:7 Molecule Coordinates [A]
+T00 ERR ... 2023-9-1 5:22:55 Using 2 threads
+T00 ERR ... 2023-9-1 5:22:55 Using native Eigen implementation, no BLAS overload
+T00 ERR ... 2023-9-1 5:22:55 Molecule Coordinates [A]
 T00 ERR ...     0    C   30.3000 1.2704 5.5205
 T00 ERR ...     1    H   31.2392 1.4802 6.0301
 T00 ERR ...     2    H   30.4910 0.6554 4.6433
 T00 ERR ...     3    H   29.8500 2.2100 5.2100
 T00 ERR ...     4    H   29.6200 0.7500 6.2000
-T00 ERR ... 2023-8-25 5:25:7 DFT data was created by xtp
-T00 ERR ... 2023-8-25 5:25:7 Loaded DFT Basis Set 3-21G
-T00 ERR ... 2023-8-25 5:25:7 Filled DFT Basis of size 17
-T00 ERR ... 2023-8-25 5:25:7 Loaded Auxbasis Set aux-def2-svp
-T00 ERR ... 2023-8-25 5:25:7 Filled Auxbasis of size 104
-T00 ERR ... 2023-8-25 5:25:7 Calculating Mmn_beta (3-center-repulsion x orbitals)
-T00 ERR ... 2023-8-25 5:25:7 Calculated Mmn_beta (3-center-repulsion x orbitals)
-T00 ERR ... 2023-8-25 5:25:7 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH
-T00 ERR ... 2023-8-25 5:25:7 Set hybrid exchange factor: 0.25
-T00 ERR ... 2023-8-25 5:25:7 Calculated exchange-correlation expectation values
-T00 ERR ... 2023-8-25 5:25:7 Calculated Hartree exchange contribution
-T00 ERR ... 2023-8-25 5:25:7 Scissor shifting DFT energies by: 0 Hrt
+T00 ERR ... 2023-9-1 5:22:55 DFT data was created by xtp
+T00 ERR ... 2023-9-1 5:22:55 Loaded DFT Basis Set 3-21G
+T00 ERR ... 2023-9-1 5:22:55 Filled DFT Basis of size 17
+T00 ERR ... 2023-9-1 5:22:55 Loaded Auxbasis Set aux-def2-svp
+T00 ERR ... 2023-9-1 5:22:55 Filled Auxbasis of size 104
+T00 ERR ... 2023-9-1 5:22:55 Calculating Mmn_beta (3-center-repulsion x orbitals)
+T00 ERR ... 2023-9-1 5:22:55 Calculated Mmn_beta (3-center-repulsion x orbitals)
+T00 ERR ... 2023-9-1 5:22:55 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH
+T00 ERR ... 2023-9-1 5:22:55 Set hybrid exchange factor: 0.25
+T00 ERR ... 2023-9-1 5:22:55 Calculated exchange-correlation expectation values
+T00 ERR ... 2023-9-1 5:22:55 Calculated Hartree exchange contribution
+T00 ERR ... 2023-9-1 5:22:55 Scissor shifting DFT energies by: 0 Hrt
 T00 ERR ...   ====== Perturbative quasiparticle energies (Hartree) ======
 T00 ERR ...    DeltaHLGap = +0.215514 Hartree
 T00 ERR ...   Level =    0 DFT = -10.1479 VXC = -1.7031 S-X = -2.6689 S-C = +0.5631 GWA = -10.5506
@@ -16857,8 +16857,8 @@ <h2>QMMM calculations<a class="headerlink" href="#QMMM-calculations" title="Perm
 T00 ERR ...   Level =   14 DFT = +1.0904 VXC = -0.3953 S-X = -0.1271 S-C = -0.1730 GWA = +1.1857
 T00 ERR ...   Level =   15 DFT = +1.0921 VXC = -0.3946 S-X = -0.1268 S-C = -0.1726 GWA = +1.1873
 T00 ERR ...   Level =   16 DFT = +1.7121 VXC = -0.3559 S-X = -0.1045 S-C = -0.0297 GWA = +1.9338
-T00 ERR ... 2023-8-25 5:25:7 Calculated offdiagonal part of Sigma
-T00 ERR ... 2023-8-25 5:25:7 Full quasiparticle Hamiltonian
+T00 ERR ... 2023-9-1 5:22:55 Calculated offdiagonal part of Sigma
+T00 ERR ... 2023-9-1 5:22:55 Full quasiparticle Hamiltonian
 T00 ERR ...   ====== Diagonalized quasiparticle energies (Hartree) ======
 T00 ERR ...   Level =    0 PQP = -10.550598 DQP = -10.550784
 T00 ERR ...   Level =    1 PQP = -0.824112 DQP = -0.824557
@@ -16877,27 +16877,27 @@ <h2>QMMM calculations<a class="headerlink" href="#QMMM-calculations" title="Perm
 T00 ERR ...   Level =   14 PQP = +1.185717 DQP = +1.191519
 T00 ERR ...   Level =   15 PQP = +1.187307 DQP = +1.289811
 T00 ERR ...   Level =   16 PQP = +1.933788 DQP = +1.947619
-T00 ERR ... 2023-8-25 5:25:7 Diagonalized QP Hamiltonian
-T00 ERR ... 2023-8-25 5:25:7 GW calculation took 0.201293538 seconds.
-T00 ERR ... 2023-8-25 5:25:7 Setup Full triplet hamiltonian
-T00 ERR ... 2023-8-25 5:25:7 Davidson Solver using 2 threads.
-T00 ERR ... 2023-8-25 5:25:7 Tolerance : 0.0001
-T00 ERR ... 2023-8-25 5:25:7 DPR Correction
-T00 ERR ... 2023-8-25 5:25:7 Matrix size : 120x120
-T00 ERR ... 2023-8-25 5:25:7 iter       Search Space    Norm
-T00 ERR ... 2023-8-25 5:25:7    0           20   1.28e-01         0.00% converged
-T00 ERR ... 2023-8-25 5:25:7    1           35   1.41e-02         0.00% converged
-T00 ERR ... 2023-8-25 5:25:7    2           50   8.59e-04        10.00% converged
-T00 ERR ... 2023-8-25 5:25:7    3           62   2.81e-05        100.00% converged
-T00 ERR ... 2023-8-25 5:25:7 Davidson converged after 3 iterations.
-T00 ERR ... 2023-8-25 5:25:7-----------------------------------
-T00 ERR ... 2023-8-25 5:25:7- Davidson ran for 0.016416256secs.
-T00 ERR ... 2023-8-25 5:25:7-----------------------------------
-T00 ERR ... 2023-8-25 5:25:7 Solved BSE for triplets
+T00 ERR ... 2023-9-1 5:22:55 Diagonalized QP Hamiltonian
+T00 ERR ... 2023-9-1 5:22:55 GW calculation took 0.19085607 seconds.
+T00 ERR ... 2023-9-1 5:22:55 Setup Full triplet hamiltonian
+T00 ERR ... 2023-9-1 5:22:55 Davidson Solver using 2 threads.
+T00 ERR ... 2023-9-1 5:22:55 Tolerance : 0.0001
+T00 ERR ... 2023-9-1 5:22:55 DPR Correction
+T00 ERR ... 2023-9-1 5:22:55 Matrix size : 120x120
+T00 ERR ... 2023-9-1 5:22:55 iter       Search Space    Norm
+T00 ERR ... 2023-9-1 5:22:55    0           20   1.28e-01         0.00% converged
+T00 ERR ... 2023-9-1 5:22:55    1           35   1.41e-02         0.00% converged
+T00 ERR ... 2023-9-1 5:22:55    2           50   8.59e-04        10.00% converged
+T00 ERR ... 2023-9-1 5:22:55    3           62   2.81e-05        100.00% converged
+T00 ERR ... 2023-9-1 5:22:55 Davidson converged after 3 iterations.
+T00 ERR ... 2023-9-1 5:22:55-----------------------------------
+T00 ERR ... 2023-9-1 5:22:55- Davidson ran for 0.012273417secs.
+T00 ERR ... 2023-9-1 5:22:55-----------------------------------
+T00 ERR ... 2023-9-1 5:22:55 Solved BSE for triplets
 T00 ERR ...   ====== triplet energies (eV) ======
 T00 ERR ...   T =    1 Omega = +11.590378251002 eV  lamdba = +106.99 nm &lt;FT&gt; = +22.7898 &lt;K_d&gt; = -11.1995
 T00 ERR ...
-T00 ERR ...   T =    2 Omega = +11.768459600268 eV  lamdba = +105.37 nm &lt;FT&gt; = +22.9507 &lt;K_d&gt; = -11.1823
+T00 ERR ...   T =    2 Omega = +11.768459600269 eV  lamdba = +105.37 nm &lt;FT&gt; = +22.9507 &lt;K_d&gt; = -11.1823
 T00 ERR ...
 T00 ERR ...   T =    3 Omega = +11.827147917115 eV  lamdba = +104.84 nm &lt;FT&gt; = +22.4836 &lt;K_d&gt; = -10.6565
 T00 ERR ...
@@ -16909,7 +16909,7 @@ <h2>QMMM calculations<a class="headerlink" href="#QMMM-calculations" title="Perm
 T00 ERR ...
 T00 ERR ...   T =    7 Omega = +13.943325046028 eV  lamdba = +88.93 nm &lt;FT&gt; = +22.3953 &lt;K_d&gt; = -8.4519
 T00 ERR ...
-T00 ERR ...   T =    8 Omega = +14.129617129980 eV  lamdba = +87.76 nm &lt;FT&gt; = +22.7313 &lt;K_d&gt; = -8.6017
+T00 ERR ...   T =    8 Omega = +14.129617129981 eV  lamdba = +87.76 nm &lt;FT&gt; = +22.7313 &lt;K_d&gt; = -8.6017
 T00 ERR ...            HOMO-0   -&gt; LUMO+1    : 72.0%
 T00 ERR ...
 T00 ERR ...   T =    9 Omega = +14.226395150804 eV  lamdba = +87.16 nm &lt;FT&gt; = +22.8418 &lt;K_d&gt; = -8.6154
@@ -16917,24 +16917,24 @@ <h2>QMMM calculations<a class="headerlink" href="#QMMM-calculations" title="Perm
 T00 ERR ...   T =   10 Omega = +14.374727953325 eV  lamdba = +86.26 nm &lt;FT&gt; = +22.8660 &lt;K_d&gt; = -8.4913
 T00 ERR ...            HOMO-2   -&gt; LUMO+2    : 56.1%
 T00 ERR ...
-T00 ERR ... 2023-8-25 5:25:7 Setup Full singlet hamiltonian
-T00 ERR ... 2023-8-25 5:25:7 Davidson Solver using 2 threads.
-T00 ERR ... 2023-8-25 5:25:7 Tolerance : 0.0001
-T00 ERR ... 2023-8-25 5:25:7 DPR Correction
-T00 ERR ... 2023-8-25 5:25:7 Matrix size : 120x120
-T00 ERR ... 2023-8-25 5:25:7 iter       Search Space    Norm
-T00 ERR ... 2023-8-25 5:25:7    0           20   1.28e-01         0.00% converged
-T00 ERR ... 2023-8-25 5:25:7    1           35   1.29e-02         0.00% converged
-T00 ERR ... 2023-8-25 5:25:7    2           50   9.32e-04        40.00% converged
-T00 ERR ... 2023-8-25 5:25:7    3           61   3.38e-05        100.00% converged
-T00 ERR ... 2023-8-25 5:25:7 Davidson converged after 3 iterations.
-T00 ERR ... 2023-8-25 5:25:7-----------------------------------
-T00 ERR ... 2023-8-25 5:25:7- Davidson ran for 0.013087804secs.
-T00 ERR ... 2023-8-25 5:25:7-----------------------------------
-T00 ERR ... 2023-8-25 5:25:7 Solved BSE for singlets
+T00 ERR ... 2023-9-1 5:22:55 Setup Full singlet hamiltonian
+T00 ERR ... 2023-9-1 5:22:55 Davidson Solver using 2 threads.
+T00 ERR ... 2023-9-1 5:22:55 Tolerance : 0.0001
+T00 ERR ... 2023-9-1 5:22:55 DPR Correction
+T00 ERR ... 2023-9-1 5:22:55 Matrix size : 120x120
+T00 ERR ... 2023-9-1 5:22:55 iter       Search Space    Norm
+T00 ERR ... 2023-9-1 5:22:55    0           20   1.28e-01         0.00% converged
+T00 ERR ... 2023-9-1 5:22:55    1           35   1.29e-02         0.00% converged
+T00 ERR ... 2023-9-1 5:22:55    2           50   9.32e-04        40.00% converged
+T00 ERR ... 2023-9-1 5:22:55    3           61   3.38e-05        100.00% converged
+T00 ERR ... 2023-9-1 5:22:55 Davidson converged after 3 iterations.
+T00 ERR ... 2023-9-1 5:22:55-----------------------------------
+T00 ERR ... 2023-9-1 5:22:55- Davidson ran for 0.015308922secs.
+T00 ERR ... 2023-9-1 5:22:55-----------------------------------
+T00 ERR ... 2023-9-1 5:22:55 Solved BSE for singlets
 T00 ERR ...   ====== singlet energies (eV) ======
 T00 ERR ...   S =    1 Omega = +13.838520845897 eV  lamdba = +89.60 nm &lt;FT&gt; = +21.2209 &lt;K_x&gt; = +0.9775 &lt;K_d&gt; = -8.3599
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.5303 dy = +0.4088 dz = -0.3397 |d|^2 = +0.5637 f = +0.1911
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.5303 dy = -0.4088 dz = +0.3397 |d|^2 = +0.5637 f = +0.1911
 T00 ERR ...            HOMO-0   -&gt; LUMO+0    : 98.7%
 T00 ERR ...
 T00 ERR ...   S =    2 Omega = +13.899890198140 eV  lamdba = +89.21 nm &lt;FT&gt; = +21.2939 &lt;K_x&gt; = +1.0286 &lt;K_d&gt; = -8.4226
@@ -16946,7 +16946,7 @@ <h2>QMMM calculations<a class="headerlink" href="#QMMM-calculations" title="Perm
 T00 ERR ...            HOMO-2   -&gt; LUMO+0    : 97.5%
 T00 ERR ...
 T00 ERR ...   S =    4 Omega = +14.551129761586 eV  lamdba = +85.22 nm &lt;FT&gt; = +22.7162 &lt;K_x&gt; = +0.3388 &lt;K_d&gt; = -8.5038
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1704 dy = -0.0703 dz = +0.0444 |d|^2 = +0.0360 f = +0.0128
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1704 dy = +0.0703 dz = -0.0444 |d|^2 = +0.0360 f = +0.0128
 T00 ERR ...            HOMO-0   -&gt; LUMO+1    : 77.0%
 T00 ERR ...
 T00 ERR ...   S =    5 Omega = +14.601150360765 eV  lamdba = +84.92 nm &lt;FT&gt; = +22.7821 &lt;K_x&gt; = +0.3233 &lt;K_d&gt; = -8.5043
@@ -16964,49 +16964,49 @@ <h2>QMMM calculations<a class="headerlink" href="#QMMM-calculations" title="Perm
 T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0178 dy = +0.0439 dz = -0.0304 |d|^2 = +0.0032 f = +0.0012
 T00 ERR ...            HOMO-2   -&gt; LUMO+3    : 70.5%
 T00 ERR ...
-T00 ERR ...   S =    9 Omega = +15.998976143326 eV  lamdba = +77.50 nm &lt;FT&gt; = +23.1683 &lt;K_x&gt; = +2.1885 &lt;K_d&gt; = -9.3578
+T00 ERR ...   S =    9 Omega = +15.998976143327 eV  lamdba = +77.50 nm &lt;FT&gt; = +23.1683 &lt;K_x&gt; = +2.1885 &lt;K_d&gt; = -9.3578
 T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.8939 dy = -0.8746 dz = +0.5876 |d|^2 = +1.9093 f = +0.7484
 T00 ERR ...            HOMO-2   -&gt; LUMO+1    : 60.5%
 T00 ERR ...
 T00 ERR ...   S =   10 Omega = +16.031815738035 eV  lamdba = +77.35 nm &lt;FT&gt; = +23.2251 &lt;K_x&gt; = +2.2797 &lt;K_d&gt; = -9.4730
 T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.4413 dy = +1.0820 dz = +0.8254 |d|^2 = +2.0467 f = +0.8039
 T00 ERR ...
-T00 ERR ... 2023-8-25 5:25:7 BSE calculation took 0.032655309 seconds.
-T00 ERR ... 2023-8-25 5:25:7 GWBSE calculation finished
+T00 ERR ... 2023-9-1 5:22:55 BSE calculation took 0.031129945 seconds.
+T00 ERR ... 2023-9-1 5:22:55 GWBSE calculation finished
 T00 ERR ... Next State is: s1
-T00 ERR ... 2023-8-25 5:25:7 Evaluating polarregion 1
-T00 ERR ... 2023-8-25 5:25:7 Evaluating interaction between polarregion 1 and qmregion 0
+T00 ERR ... 2023-9-1 5:22:55 Evaluating polarregion 1
+T00 ERR ... 2023-9-1 5:22:55 Evaluating interaction between polarregion 1 and qmregion 0
 T00 ERR ... Next State is: s1
-T00 ERR ... 2023-8-25 5:25:7 Evaluating interaction between polarregion 1 and staticregion 2
-T00 ERR ... 2023-8-25 5:25:7 Starting Solving for classical polarization with 1380 degrees of freedom.
-T00 ERR ... 2023-8-25 5:25:7 CG: #iterations: 1, estimated error: 2.35101933966e-05
+T00 ERR ... 2023-9-1 5:22:56 Evaluating interaction between polarregion 1 and staticregion 2
+T00 ERR ... 2023-9-1 5:22:56 Starting Solving for classical polarization with 1380 degrees of freedom.
+T00 ERR ... 2023-9-1 5:22:56 CG: #iterations: 1, estimated error: 2.35101933845e-05
 T00 ERR ...   Total static energy [hrt]= 0.0009102654542
 T00 ERR ...   Total polar energy [hrt]= 0.0008146013497
 T00 ERR ...  Total energy [hrt]= 0.001724866804
-T00 ERR ... 2023-8-25 5:25:7 Evaluating staticregion 2
-T00 ERR ... 2023-8-25 5:25:7 Writing checkpoint to checkpoint_iter_10.hdf5
-T00 ERR ...  Region:qmregion 0 is not converged deltaE=5.355845474e-07 RMS Dmat=6.754438192e-05 MaxDmat=0.0003882751713
-T00 ERR ... 2023-8-25 5:25:7 Region:polarregion 1 is converged deltaE=7.103651356e-07
-T00 ERR ... 2023-8-25 5:25:7 --Total Energy all regions -39.72067635
-T00 ERR ... 2023-8-25 5:25:7 --Inter Region SCF Iteration 11 of 50
-T00 ERR ... 2023-8-25 5:25:7 Evaluating qmregion 0
-T00 ERR ... 2023-8-25 5:25:7 Evaluating interaction between qmregion 0 and polarregion 1
-T00 ERR ... 2023-8-25 5:25:7 Evaluating interaction between qmregion 0 and staticregion 2
+T00 ERR ... 2023-9-1 5:22:56 Evaluating staticregion 2
+T00 ERR ... 2023-9-1 5:22:56 Writing checkpoint to checkpoint_iter_10.hdf5
+T00 ERR ...  Region:qmregion 0 is not converged deltaE=5.355845758e-07 RMS Dmat=6.754438183e-05 MaxDmat=0.0003882751707
+T00 ERR ... 2023-9-1 5:22:56 Region:polarregion 1 is converged deltaE=7.103651342e-07
+T00 ERR ... 2023-9-1 5:22:56 --Total Energy all regions -39.72067635
+T00 ERR ... 2023-9-1 5:22:56 --Inter Region SCF Iteration 11 of 50
+T00 ERR ... 2023-9-1 5:22:56 Evaluating qmregion 0
+T00 ERR ... 2023-9-1 5:22:56 Evaluating interaction between qmregion 0 and polarregion 1
+T00 ERR ... 2023-9-1 5:22:56 Evaluating interaction between qmregion 0 and staticregion 2
 T00 ERR ... Running DFT calculation
-T00 ERR ... 2023-8-25 5:25:7 Using 2 threads
-T00 ERR ... 2023-8-25 5:25:7 Using native Eigen implementation, no BLAS overload
+T00 ERR ... 2023-9-1 5:22:56 Using 2 threads
+T00 ERR ... 2023-9-1 5:22:56 Using native Eigen implementation, no BLAS overload
 T00 ERR ...  Molecule Coordinates [A]
 T00 ERR ...   C   +30.3000 +1.2704 +5.5205
 T00 ERR ...   H   +31.2392 +1.4802 +6.0301
 T00 ERR ...   H   +30.4910 +0.6554 +4.6433
 T00 ERR ...   H   +29.8500 +2.2100 +5.2100
 T00 ERR ...   H   +29.6200 +0.7500 +6.2000
-T00 ERR ... 2023-8-25 5:25:7 Loaded DFT Basis Set 3-21G with 17 functions
-T00 ERR ... 2023-8-25 5:25:7 Loaded AUX Basis Set aux-def2-svp with 104 functions
-T00 ERR ... 2023-8-25 5:25:7 Total number of electrons: 10
-T00 ERR ... 2023-8-25 5:25:7 Smallest value of AOOverlap matrix is 0.03364074275
-T00 ERR ... 2023-8-25 5:25:7 Removed 0 basisfunction from inverse overlap matrix
-T00 ERR ... 2023-8-25 5:25:7 Convergence Options:
+T00 ERR ... 2023-9-1 5:22:56 Loaded DFT Basis Set 3-21G with 17 functions
+T00 ERR ... 2023-9-1 5:22:56 Loaded AUX Basis Set aux-def2-svp with 104 functions
+T00 ERR ... 2023-9-1 5:22:56 Total number of electrons: 10
+T00 ERR ... 2023-9-1 5:22:56 Smallest value of AOOverlap matrix is 0.03364074275
+T00 ERR ... 2023-9-1 5:22:56 Removed 0 basisfunction from inverse overlap matrix
+T00 ERR ... 2023-9-1 5:22:56 Convergence Options:
 T00 ERR ...              Delta E [Ha]: 1e-07
 T00 ERR ...              DIIS max error: 1e-07
 T00 ERR ...              DIIS histlength: 20
@@ -17016,10 +17016,10 @@ <h2>QMMM calculations<a class="headerlink" href="#QMMM-calculations" title="Perm
 T00 ERR ...              Levelshift[Ha]: 0
 T00 ERR ...              Levelshift end: 0.2
 T00 ERR ...              Mixing Parameter alpha: 0.7
-T00 ERR ... 2023-8-25 5:25:8 Setup invariant parts of Electron Repulsion integrals
-T00 ERR ... 2023-8-25 5:25:8 Constructed independent particle hamiltonian
-T00 ERR ... 2023-8-25 5:25:8 Nuclear Repulsion Energy is 13.4434088
-T00 ERR ... 2023-8-25 5:25:8 1350 External sites
+T00 ERR ... 2023-9-1 5:22:56 Setup invariant parts of Electron Repulsion integrals
+T00 ERR ... 2023-9-1 5:22:56 Constructed independent particle hamiltonian
+T00 ERR ... 2023-9-1 5:22:56 Nuclear Repulsion Energy is 13.4434088
+T00 ERR ... 2023-9-1 5:22:56 1350 External sites
 T00 ERR ...  Name      Coordinates[a0]     charge[e]         dipole[e*a0]
 T00 ERR ...   C   +63.8902 +7.9543 +11.0171   -0.3282   +0.0090 +0.0011 -0.0060
 T00 ERR ...   H   +62.3892 +6.5470 +10.9796   +0.0824   +0.0094 +0.0029 -0.0001
@@ -17073,78 +17073,78 @@ <h2>QMMM calculations<a class="headerlink" href="#QMMM-calculations" title="Perm
 T00 ERR ...   H   +63.3627 +17.1020 +18.3492   +0.0819   -0.0014 -0.0005 +0.0014
 T00 ERR ...               ... (1300 sites not displayed)
 
-T00 ERR ... 2023-8-25 5:25:8 Filled DFT external multipole potential matrix
-T00 ERR ... 2023-8-25 5:25:8 Nuclei-external site interaction energy 0.0204347161
-T00 ERR ... 2023-8-25 5:25:8 Using hybrid functional with alpha=0.25
-T00 ERR ... 2023-8-25 5:25:8 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH
-T00 ERR ... 2023-8-25 5:25:8 Setup Initial Guess using: atom
-T00 ERR ... 2023-8-25 5:25:8 Calculating atom density for Cadding at
+T00 ERR ... 2023-9-1 5:22:56 Filled DFT external multipole potential matrix
+T00 ERR ... 2023-9-1 5:22:56 Nuclei-external site interaction energy 0.0204347161
+T00 ERR ... 2023-9-1 5:22:56 Using hybrid functional with alpha=0.25
+T00 ERR ... 2023-9-1 5:22:56 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH
+T00 ERR ... 2023-9-1 5:22:56 Setup Initial Guess using: atom
+T00 ERR ... 2023-9-1 5:22:56 Calculating atom density for Cadding at
  position
 
-T00 ERR ... 2023-8-25 5:25:9 Calculating atom density for Hadding at
+T00 ERR ... 2023-9-1 5:22:57 Calculating atom density for Hadding at
  position
 
-T00 ERR ... 2023-8-25 5:25:9 STARTING SCF cycle
+T00 ERR ... 2023-9-1 5:22:57 STARTING SCF cycle
 T00 ERR ...  --------------------------------------------------------------------------
 T00 ERR ...
-T00 ERR ... 2023-8-25 5:25:9 Iteration 1 of 100
-T00 ERR ... 2023-8-25 5:25:9 Total Energy -40.1456588366
-T00 ERR ... 2023-8-25 5:25:9 DIIs error 0.219656567759
-T00 ERR ... 2023-8-25 5:25:9 Delta Etot 0
-T00 ERR ...
-T00 ERR ... 2023-8-25 5:25:9 Iteration 2 of 100
-T00 ERR ... 2023-8-25 5:25:9 Total Energy -40.1815772378
-T00 ERR ... 2023-8-25 5:25:9 DIIs error 0.1287641267
-T00 ERR ... 2023-8-25 5:25:9 Delta Etot -0.0359184011559
-T00 ERR ...
-T00 ERR ... 2023-8-25 5:25:9 Iteration 3 of 100
-T00 ERR ... 2023-8-25 5:25:9 Total Energy -40.1980514636
-T00 ERR ... 2023-8-25 5:25:9 DIIs error 0.0793380633235
-T00 ERR ... 2023-8-25 5:25:9 Delta Etot -0.0164742258369
-T00 ERR ...
-T00 ERR ... 2023-8-25 5:25:9 Iteration 4 of 100
-T00 ERR ... 2023-8-25 5:25:9 Total Energy -40.2287121796
-T00 ERR ... 2023-8-25 5:25:9 DIIs error 0.0296185737691
-T00 ERR ... 2023-8-25 5:25:9 Delta Etot -0.0306607159857
-T00 ERR ...
-T00 ERR ... 2023-8-25 5:25:9 Iteration 5 of 100
-T00 ERR ... 2023-8-25 5:25:10 Total Energy -40.2286042978
-T00 ERR ... 2023-8-25 5:25:10 DIIs error 0.0311986208618
-T00 ERR ... 2023-8-25 5:25:10 Delta Etot 0.000107881798904
-T00 ERR ...
-T00 ERR ... 2023-8-25 5:25:10 Iteration 6 of 100
-T00 ERR ... 2023-8-25 5:25:10 Total Energy -40.2309556284
-T00 ERR ... 2023-8-25 5:25:10 DIIs error 0.000318946182047
-T00 ERR ... 2023-8-25 5:25:10 Delta Etot -0.00235133055186
-T00 ERR ...
-T00 ERR ... 2023-8-25 5:25:10 Iteration 7 of 100
-T00 ERR ... 2023-8-25 5:25:10 Total Energy -40.2309558832
-T00 ERR ... 2023-8-25 5:25:10 DIIs error 2.04299058767e-05
-T00 ERR ... 2023-8-25 5:25:10 Delta Etot -2.5489467248e-07
-T00 ERR ...
-T00 ERR ... 2023-8-25 5:25:10 Iteration 8 of 100
-T00 ERR ... 2023-8-25 5:25:10 Total Energy -40.2309558835
-T00 ERR ... 2023-8-25 5:25:10 DIIs error 1.08204104969e-05
-T00 ERR ... 2023-8-25 5:25:10 Delta Etot -2.42991404775e-10
-T00 ERR ...
-T00 ERR ... 2023-8-25 5:25:10 Iteration 9 of 100
-T00 ERR ... 2023-8-25 5:25:10 Total Energy -40.2309558839
-T00 ERR ... 2023-8-25 5:25:10 DIIs error 3.49982306429e-06
-T00 ERR ... 2023-8-25 5:25:10 Delta Etot -3.88851617572e-10
-T00 ERR ...
-T00 ERR ... 2023-8-25 5:25:10 Iteration 10 of 100
-T00 ERR ... 2023-8-25 5:25:10 Total Energy -40.2309558839
-T00 ERR ... 2023-8-25 5:25:10 DIIs error 9.09442050562e-07
-T00 ERR ... 2023-8-25 5:25:10 Delta Etot -4.53326265415e-11
-T00 ERR ...
-T00 ERR ... 2023-8-25 5:25:10 Iteration 11 of 100
-T00 ERR ... 2023-8-25 5:25:10 Total Energy -40.2309558839
-T00 ERR ... 2023-8-25 5:25:10 DIIs error 1.36279025416e-09
-T00 ERR ... 2023-8-25 5:25:10 Delta Etot -2.97006863548e-12
-T00 ERR ... 2023-8-25 5:25:10 Total Energy has converged to -2.97006864e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36279025e-09
-T00 ERR ... 2023-8-25 5:25:10 Final Single Point Energy -40.2309558839 Ha
-T00 ERR ... 2023-8-25 5:25:10 Final Local Exc contribution -5.18429662278 Ha
-T00 ERR ... 2023-8-25 5:25:10 Final Non Local Ex contribution -1.6392662868 Ha
+T00 ERR ... 2023-9-1 5:22:57 Iteration 1 of 100
+T00 ERR ... 2023-9-1 5:22:57 Total Energy -40.1456588366
+T00 ERR ... 2023-9-1 5:22:57 DIIs error 0.219656567759
+T00 ERR ... 2023-9-1 5:22:57 Delta Etot 0
+T00 ERR ...
+T00 ERR ... 2023-9-1 5:22:57 Iteration 2 of 100
+T00 ERR ... 2023-9-1 5:22:57 Total Energy -40.1815772378
+T00 ERR ... 2023-9-1 5:22:57 DIIs error 0.1287641267
+T00 ERR ... 2023-9-1 5:22:57 Delta Etot -0.0359184011559
+T00 ERR ...
+T00 ERR ... 2023-9-1 5:22:57 Iteration 3 of 100
+T00 ERR ... 2023-9-1 5:22:57 Total Energy -40.1980514636
+T00 ERR ... 2023-9-1 5:22:57 DIIs error 0.0793380633235
+T00 ERR ... 2023-9-1 5:22:57 Delta Etot -0.0164742258369
+T00 ERR ...
+T00 ERR ... 2023-9-1 5:22:57 Iteration 4 of 100
+T00 ERR ... 2023-9-1 5:22:58 Total Energy -40.2287121796
+T00 ERR ... 2023-9-1 5:22:58 DIIs error 0.0296185737691
+T00 ERR ... 2023-9-1 5:22:58 Delta Etot -0.0306607159857
+T00 ERR ...
+T00 ERR ... 2023-9-1 5:22:58 Iteration 5 of 100
+T00 ERR ... 2023-9-1 5:22:58 Total Energy -40.2286042978
+T00 ERR ... 2023-9-1 5:22:58 DIIs error 0.0311986208618
+T00 ERR ... 2023-9-1 5:22:58 Delta Etot 0.000107881798975
+T00 ERR ...
+T00 ERR ... 2023-9-1 5:22:58 Iteration 6 of 100
+T00 ERR ... 2023-9-1 5:22:58 Total Energy -40.2309556284
+T00 ERR ... 2023-9-1 5:22:58 DIIs error 0.000318946182138
+T00 ERR ... 2023-9-1 5:22:58 Delta Etot -0.00235133055183
+T00 ERR ...
+T00 ERR ... 2023-9-1 5:22:58 Iteration 7 of 100
+T00 ERR ... 2023-9-1 5:22:58 Total Energy -40.2309558832
+T00 ERR ... 2023-9-1 5:22:58 DIIs error 2.04299058579e-05
+T00 ERR ... 2023-9-1 5:22:58 Delta Etot -2.54894729323e-07
+T00 ERR ...
+T00 ERR ... 2023-9-1 5:22:58 Iteration 8 of 100
+T00 ERR ... 2023-9-1 5:22:58 Total Energy -40.2309558835
+T00 ERR ... 2023-9-1 5:22:58 DIIs error 1.08204104683e-05
+T00 ERR ... 2023-9-1 5:22:58 Delta Etot -2.43012721057e-10
+T00 ERR ...
+T00 ERR ... 2023-9-1 5:22:58 Iteration 9 of 100
+T00 ERR ... 2023-9-1 5:22:58 Total Energy -40.2309558839
+T00 ERR ... 2023-9-1 5:22:58 DIIs error 3.49982303386e-06
+T00 ERR ... 2023-9-1 5:22:58 Delta Etot -3.88794774153e-10
+T00 ERR ...
+T00 ERR ... 2023-9-1 5:22:58 Iteration 10 of 100
+T00 ERR ... 2023-9-1 5:22:58 Total Energy -40.2309558839
+T00 ERR ... 2023-9-1 5:22:58 DIIs error 9.09442067082e-07
+T00 ERR ... 2023-9-1 5:22:58 Delta Etot -4.5382364533e-11
+T00 ERR ...
+T00 ERR ... 2023-9-1 5:22:58 Iteration 11 of 100
+T00 ERR ... 2023-9-1 5:22:58 Total Energy -40.2309558839
+T00 ERR ... 2023-9-1 5:22:58 DIIs error 1.36283382131e-09
+T00 ERR ... 2023-9-1 5:22:58 Delta Etot -2.95585778076e-12
+T00 ERR ... 2023-9-1 5:22:58 Total Energy has converged to -2.95585778e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36283382e-09
+T00 ERR ... 2023-9-1 5:22:58 Final Single Point Energy -40.2309558839 Ha
+T00 ERR ... 2023-9-1 5:22:58 Final Local Exc contribution -5.18429662278 Ha
+T00 ERR ... 2023-9-1 5:22:58 Final Non Local Ex contribution -1.6392662868 Ha
 T00 ERR ...   Orbital energies:
 T00 ERR ...   index occupation energy(Hartree)
 T00 ERR ...      0      2   -10.1479483211
@@ -17164,17 +17164,17 @@ <h2>QMMM calculations<a class="headerlink" href="#QMMM-calculations" title="Perm
 T00 ERR ...     14      0   +1.0904263813
 T00 ERR ...     15      0   +1.0921194728
 T00 ERR ...     16      0   +1.7121081955
-T00 ERR ... 2023-8-25 5:25:10 Electric Dipole is[e*bohr]:
+T00 ERR ... 2023-9-1 5:22:58 Electric Dipole is[e*bohr]:
                  dx=0.0194054623401
                  dy=0.035359538859
                  dz=-0.0143011207828
 T00 ERR ... Writing result to temp.orb
-T00 ERR ... 2023-8-25 5:25:10 DFT calculation took 2.796792704 seconds.
-T00 ERR ... 2023-8-25 5:25:10 RPA level range [0:16]
-T00 ERR ... 2023-8-25 5:25:10 GW  level range [0:16]
-T00 ERR ... 2023-8-25 5:25:10 BSE level range occ[0:4]  virt[5:16]
+T00 ERR ... 2023-9-1 5:22:58 DFT calculation took 2.630077226 seconds.
+T00 ERR ... 2023-9-1 5:22:58 RPA level range [0:16]
+T00 ERR ... 2023-9-1 5:22:58 GW  level range [0:16]
+T00 ERR ... 2023-9-1 5:22:58 BSE level range occ[0:4]  virt[5:16]
 T00 ERR ...  BSE type: full
-T00 ERR ... 2023-8-25 5:25:10 BSE Hamiltonian has size 120x120
+T00 ERR ... 2023-9-1 5:22:58 BSE Hamiltonian has size 120x120
 T00 ERR ...  BSE without Hqp offdiagonal elements
 T00 ERR ...  Running GW as: G0W0
 T00 ERR ...  qp_sc_limit [Hartree]: 1e-05
@@ -17189,26 +17189,26 @@ <h2>QMMM calculations<a class="headerlink" href="#QMMM-calculations" title="Perm
 T00 ERR ...  QP solver: grid
 T00 ERR ...  QP grid steps: 1001
 T00 ERR ...  QP grid spacing: 0.001
-T00 ERR ... 2023-8-25 5:25:10 Using 2 threads
-T00 ERR ... 2023-8-25 5:25:10 Using native Eigen implementation, no BLAS overload
-T00 ERR ... 2023-8-25 5:25:10 Molecule Coordinates [A]
+T00 ERR ... 2023-9-1 5:22:58 Using 2 threads
+T00 ERR ... 2023-9-1 5:22:58 Using native Eigen implementation, no BLAS overload
+T00 ERR ... 2023-9-1 5:22:58 Molecule Coordinates [A]
 T00 ERR ...     0    C   30.3000 1.2704 5.5205
 T00 ERR ...     1    H   31.2392 1.4802 6.0301
 T00 ERR ...     2    H   30.4910 0.6554 4.6433
 T00 ERR ...     3    H   29.8500 2.2100 5.2100
 T00 ERR ...     4    H   29.6200 0.7500 6.2000
-T00 ERR ... 2023-8-25 5:25:10 DFT data was created by xtp
-T00 ERR ... 2023-8-25 5:25:10 Loaded DFT Basis Set 3-21G
-T00 ERR ... 2023-8-25 5:25:10 Filled DFT Basis of size 17
-T00 ERR ... 2023-8-25 5:25:10 Loaded Auxbasis Set aux-def2-svp
-T00 ERR ... 2023-8-25 5:25:10 Filled Auxbasis of size 104
-T00 ERR ... 2023-8-25 5:25:10 Calculating Mmn_beta (3-center-repulsion x orbitals)
-T00 ERR ... 2023-8-25 5:25:10 Calculated Mmn_beta (3-center-repulsion x orbitals)
-T00 ERR ... 2023-8-25 5:25:10 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH
-T00 ERR ... 2023-8-25 5:25:10 Set hybrid exchange factor: 0.25
-T00 ERR ... 2023-8-25 5:25:10 Calculated exchange-correlation expectation values
-T00 ERR ... 2023-8-25 5:25:10 Calculated Hartree exchange contribution
-T00 ERR ... 2023-8-25 5:25:10 Scissor shifting DFT energies by: 0 Hrt
+T00 ERR ... 2023-9-1 5:22:58 DFT data was created by xtp
+T00 ERR ... 2023-9-1 5:22:58 Loaded DFT Basis Set 3-21G
+T00 ERR ... 2023-9-1 5:22:58 Filled DFT Basis of size 17
+T00 ERR ... 2023-9-1 5:22:58 Loaded Auxbasis Set aux-def2-svp
+T00 ERR ... 2023-9-1 5:22:58 Filled Auxbasis of size 104
+T00 ERR ... 2023-9-1 5:22:58 Calculating Mmn_beta (3-center-repulsion x orbitals)
+T00 ERR ... 2023-9-1 5:22:58 Calculated Mmn_beta (3-center-repulsion x orbitals)
+T00 ERR ... 2023-9-1 5:22:59 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH
+T00 ERR ... 2023-9-1 5:22:59 Set hybrid exchange factor: 0.25
+T00 ERR ... 2023-9-1 5:22:59 Calculated exchange-correlation expectation values
+T00 ERR ... 2023-9-1 5:22:59 Calculated Hartree exchange contribution
+T00 ERR ... 2023-9-1 5:22:59 Scissor shifting DFT energies by: 0 Hrt
 T00 ERR ...   ====== Perturbative quasiparticle energies (Hartree) ======
 T00 ERR ...    DeltaHLGap = +0.215514 Hartree
 T00 ERR ...   Level =    0 DFT = -10.1479 VXC = -1.7031 S-X = -2.6689 S-C = +0.5631 GWA = -10.5506
@@ -17228,8 +17228,8 @@ <h2>QMMM calculations<a class="headerlink" href="#QMMM-calculations" title="Perm
 T00 ERR ...   Level =   14 DFT = +1.0904 VXC = -0.3953 S-X = -0.1271 S-C = -0.1730 GWA = +1.1857
 T00 ERR ...   Level =   15 DFT = +1.0921 VXC = -0.3946 S-X = -0.1268 S-C = -0.1726 GWA = +1.1873
 T00 ERR ...   Level =   16 DFT = +1.7121 VXC = -0.3559 S-X = -0.1045 S-C = -0.0297 GWA = +1.9338
-T00 ERR ... 2023-8-25 5:25:11 Calculated offdiagonal part of Sigma
-T00 ERR ... 2023-8-25 5:25:11 Full quasiparticle Hamiltonian
+T00 ERR ... 2023-9-1 5:22:59 Calculated offdiagonal part of Sigma
+T00 ERR ... 2023-9-1 5:22:59 Full quasiparticle Hamiltonian
 T00 ERR ...   ====== Diagonalized quasiparticle energies (Hartree) ======
 T00 ERR ...   Level =    0 PQP = -10.550598 DQP = -10.550783
 T00 ERR ...   Level =    1 PQP = -0.824112 DQP = -0.824556
@@ -17248,25 +17248,25 @@ <h2>QMMM calculations<a class="headerlink" href="#QMMM-calculations" title="Perm
 T00 ERR ...   Level =   14 PQP = +1.185717 DQP = +1.191513
 T00 ERR ...   Level =   15 PQP = +1.187297 DQP = +1.289810
 T00 ERR ...   Level =   16 PQP = +1.933788 DQP = +1.947619
-T00 ERR ... 2023-8-25 5:25:11 Diagonalized QP Hamiltonian
-T00 ERR ... 2023-8-25 5:25:11 GW calculation took 0.198153811 seconds.
-T00 ERR ... 2023-8-25 5:25:11 Setup Full triplet hamiltonian
-T00 ERR ... 2023-8-25 5:25:11 Davidson Solver using 2 threads.
-T00 ERR ... 2023-8-25 5:25:11 Tolerance : 0.0001
-T00 ERR ... 2023-8-25 5:25:11 DPR Correction
-T00 ERR ... 2023-8-25 5:25:11 Matrix size : 120x120
-T00 ERR ... 2023-8-25 5:25:11 iter      Search Space    Norm
-T00 ERR ... 2023-8-25 5:25:11    0           20          1.28e-01         0.00% converged
-T00 ERR ... 2023-8-25 5:25:11    1           35          1.41e-02         0.00% converged
-T00 ERR ... 2023-8-25 5:25:11    2           50          8.59e-04        10.00% converged
-T00 ERR ... 2023-8-25 5:25:11    3           62          2.81e-05        100.00% converged
-T00 ERR ... 2023-8-25 5:25:11 Davidson converged after 3 iterations.
-T00 ERR ... 2023-8-25 5:25:11-----------------------------------
-T00 ERR ... 2023-8-25 5:25:11- Davidson ran for 0.013396711secs.
-T00 ERR ... 2023-8-25 5:25:11-----------------------------------
-T00 ERR ... 2023-8-25 5:25:11 Solved BSE for triplets
+T00 ERR ... 2023-9-1 5:22:59 Diagonalized QP Hamiltonian
+T00 ERR ... 2023-9-1 5:22:59 GW calculation took 0.189628768 seconds.
+T00 ERR ... 2023-9-1 5:22:59 Setup Full triplet hamiltonian
+T00 ERR ... 2023-9-1 5:22:59 Davidson Solver using 2 threads.
+T00 ERR ... 2023-9-1 5:22:59 Tolerance : 0.0001
+T00 ERR ... 2023-9-1 5:22:59 DPR Correction
+T00 ERR ... 2023-9-1 5:22:59 Matrix size : 120x120
+T00 ERR ... 2023-9-1 5:22:59 iter       Search Space    Norm
+T00 ERR ... 2023-9-1 5:22:59    0           20   1.28e-01         0.00% converged
+T00 ERR ... 2023-9-1 5:22:59    1           35   1.41e-02         0.00% converged
+T00 ERR ... 2023-9-1 5:22:59    2           50   8.59e-04        10.00% converged
+T00 ERR ... 2023-9-1 5:22:59    3           62   2.81e-05        100.00% converged
+T00 ERR ... 2023-9-1 5:22:59 Davidson converged after 3 iterations.
+T00 ERR ... 2023-9-1 5:22:59-----------------------------------
+T00 ERR ... 2023-9-1 5:22:59- Davidson ran for 0.011509317secs.
+T00 ERR ... 2023-9-1 5:22:59-----------------------------------
+T00 ERR ... 2023-9-1 5:22:59 Solved BSE for triplets
 T00 ERR ...   ====== triplet energies (eV) ======
-T00 ERR ...   T =    1 Omega = +11.590344971899 eV  lamdba = +106.99 nm &lt;FT&gt; = +22.7897 &lt;K_d&gt; = -11.1994
+T00 ERR ...   T =    1 Omega = +11.590344971898 eV  lamdba = +106.99 nm &lt;FT&gt; = +22.7897 &lt;K_d&gt; = -11.1994
 T00 ERR ...
 T00 ERR ...   T =    2 Omega = +11.768470634381 eV  lamdba = +105.37 nm &lt;FT&gt; = +22.9508 &lt;K_d&gt; = -11.1824
 T00 ERR ...
@@ -17288,24 +17288,24 @@ <h2>QMMM calculations<a class="headerlink" href="#QMMM-calculations" title="Perm
 T00 ERR ...   T =   10 Omega = +14.374752757973 eV  lamdba = +86.26 nm &lt;FT&gt; = +22.8660 &lt;K_d&gt; = -8.4913
 T00 ERR ...            HOMO-2   -&gt; LUMO+2    : 56.0%
 T00 ERR ...
-T00 ERR ... 2023-8-25 5:25:11 Setup Full singlet hamiltonian
-T00 ERR ... 2023-8-25 5:25:11 Davidson Solver using 2 threads.
-T00 ERR ... 2023-8-25 5:25:11 Tolerance : 0.0001
-T00 ERR ... 2023-8-25 5:25:11 DPR Correction
-T00 ERR ... 2023-8-25 5:25:11 Matrix size : 120x120
-T00 ERR ... 2023-8-25 5:25:11 iter      Search Space    Norm
-T00 ERR ... 2023-8-25 5:25:11    0           20          1.28e-01         0.00% converged
-T00 ERR ... 2023-8-25 5:25:11    1           35          1.29e-02         0.00% converged
-T00 ERR ... 2023-8-25 5:25:11    2           50          9.32e-04        40.00% converged
-T00 ERR ... 2023-8-25 5:25:11    3           61          3.38e-05        100.00% converged
-T00 ERR ... 2023-8-25 5:25:11 Davidson converged after 3 iterations.
-T00 ERR ... 2023-8-25 5:25:11-----------------------------------
-T00 ERR ... 2023-8-25 5:25:11- Davidson ran for 0.012735401secs.
-T00 ERR ... 2023-8-25 5:25:11-----------------------------------
-T00 ERR ... 2023-8-25 5:25:11 Solved BSE for singlets
+T00 ERR ... 2023-9-1 5:22:59 Setup Full singlet hamiltonian
+T00 ERR ... 2023-9-1 5:22:59 Davidson Solver using 2 threads.
+T00 ERR ... 2023-9-1 5:22:59 Tolerance : 0.0001
+T00 ERR ... 2023-9-1 5:22:59 DPR Correction
+T00 ERR ... 2023-9-1 5:22:59 Matrix size : 120x120
+T00 ERR ... 2023-9-1 5:22:59 iter       Search Space    Norm
+T00 ERR ... 2023-9-1 5:22:59    0           20   1.28e-01         0.00% converged
+T00 ERR ... 2023-9-1 5:22:59    1           35   1.29e-02         0.00% converged
+T00 ERR ... 2023-9-1 5:22:59    2           50   9.32e-04        40.00% converged
+T00 ERR ... 2023-9-1 5:22:59    3           61   3.38e-05        100.00% converged
+T00 ERR ... 2023-9-1 5:22:59 Davidson converged after 3 iterations.
+T00 ERR ... 2023-9-1 5:22:59-----------------------------------
+T00 ERR ... 2023-9-1 5:22:59- Davidson ran for 0.017420225secs.
+T00 ERR ... 2023-9-1 5:22:59-----------------------------------
+T00 ERR ... 2023-9-1 5:22:59 Solved BSE for singlets
 T00 ERR ...   ====== singlet energies (eV) ======
 T00 ERR ...   S =    1 Omega = +13.838506640191 eV  lamdba = +89.61 nm &lt;FT&gt; = +21.2209 &lt;K_x&gt; = +0.9775 &lt;K_d&gt; = -8.3599
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.5303 dy = +0.4087 dz = -0.3397 |d|^2 = +0.5637 f = +0.1911
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.5303 dy = -0.4087 dz = +0.3397 |d|^2 = +0.5637 f = +0.1911
 T00 ERR ...            HOMO-0   -&gt; LUMO+0    : 98.7%
 T00 ERR ...
 T00 ERR ...   S =    2 Omega = +13.899873480357 eV  lamdba = +89.21 nm &lt;FT&gt; = +21.2939 &lt;K_x&gt; = +1.0286 &lt;K_d&gt; = -8.4226
@@ -17317,7 +17317,7 @@ <h2>QMMM calculations<a class="headerlink" href="#QMMM-calculations" title="Perm
 T00 ERR ...            HOMO-2   -&gt; LUMO+0    : 97.5%
 T00 ERR ...
 T00 ERR ...   S =    4 Omega = +14.551119373005 eV  lamdba = +85.22 nm &lt;FT&gt; = +22.7161 &lt;K_x&gt; = +0.3388 &lt;K_d&gt; = -8.5038
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1704 dy = -0.0703 dz = +0.0444 |d|^2 = +0.0360 f = +0.0128
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1704 dy = +0.0703 dz = -0.0444 |d|^2 = +0.0360 f = +0.0128
 T00 ERR ...            HOMO-0   -&gt; LUMO+1    : 77.0%
 T00 ERR ...
 T00 ERR ...   S =    5 Omega = +14.601149540692 eV  lamdba = +84.92 nm &lt;FT&gt; = +22.7821 &lt;K_x&gt; = +0.3233 &lt;K_d&gt; = -8.5043
@@ -17340,44 +17340,44 @@ <h2>QMMM calculations<a class="headerlink" href="#QMMM-calculations" title="Perm
 T00 ERR ...            HOMO-2   -&gt; LUMO+1    : 60.5%
 T00 ERR ...
 T00 ERR ...   S =   10 Omega = +16.031817507850 eV  lamdba = +77.35 nm &lt;FT&gt; = +23.2251 &lt;K_x&gt; = +2.2797 &lt;K_d&gt; = -9.4731
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.4415 dy = +1.0821 dz = +0.8252 |d|^2 = +2.0467 f = +0.8039
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.4415 dy = -1.0821 dz = -0.8252 |d|^2 = +2.0467 f = +0.8039
 T00 ERR ...
-T00 ERR ... 2023-8-25 5:25:11 BSE calculation took 0.029662368 seconds.
-T00 ERR ... 2023-8-25 5:25:11 GWBSE calculation finished
+T00 ERR ... 2023-9-1 5:22:59 BSE calculation took 0.032451046 seconds.
+T00 ERR ... 2023-9-1 5:22:59 GWBSE calculation finished
 T00 ERR ... Next State is: s1
-T00 ERR ... 2023-8-25 5:25:11 Evaluating polarregion 1
-T00 ERR ... 2023-8-25 5:25:11 Evaluating interaction between polarregion 1 and qmregion 0
+T00 ERR ... 2023-9-1 5:22:59 Evaluating polarregion 1
+T00 ERR ... 2023-9-1 5:22:59 Evaluating interaction between polarregion 1 and qmregion 0
 T00 ERR ... Next State is: s1
-T00 ERR ... 2023-8-25 5:25:11 Evaluating interaction between polarregion 1 and staticregion 2
-T00 ERR ... 2023-8-25 5:25:11 Starting Solving for classical polarization with 1380 degrees of freedom.
-T00 ERR ... 2023-8-25 5:25:11 CG: #iterations: 1, estimated error: 1.15274917857e-05
+T00 ERR ... 2023-9-1 5:22:59 Evaluating interaction between polarregion 1 and staticregion 2
+T00 ERR ... 2023-9-1 5:22:59 Starting Solving for classical polarization with 1380 degrees of freedom.
+T00 ERR ... 2023-9-1 5:22:59 CG: #iterations: 1, estimated error: 1.1527491747e-05
 T00 ERR ...   Total static energy [hrt]= 0.0009102654542
 T00 ERR ...   Total polar energy [hrt]= 0.0008149399292
 T00 ERR ...  Total energy [hrt]= 0.001725205383
-T00 ERR ... 2023-8-25 5:25:11 Evaluating staticregion 2
-T00 ERR ... 2023-8-25 5:25:11 Writing checkpoint to checkpoint_iter_11.hdf5
-T00 ERR ...  Region:qmregion 0 is not converged deltaE=1.075990596e-06 RMS Dmat=3.268857254e-05 MaxDmat=0.0001881162365
-T00 ERR ... 2023-8-25 5:25:11 Region:polarregion 1 is converged deltaE=3.385795565e-07
-T00 ERR ... 2023-8-25 5:25:11 --Total Energy all regions -39.72067494
-T00 ERR ... 2023-8-25 5:25:11 --Inter Region SCF Iteration 12 of 50
-T00 ERR ... 2023-8-25 5:25:11 Evaluating qmregion 0
-T00 ERR ... 2023-8-25 5:25:11 Evaluating interaction between qmregion 0 and polarregion 1
-T00 ERR ... 2023-8-25 5:25:11 Evaluating interaction between qmregion 0 and staticregion 2
+T00 ERR ... 2023-9-1 5:22:59 Evaluating staticregion 2
+T00 ERR ... 2023-9-1 5:22:59 Writing checkpoint to checkpoint_iter_11.hdf5
+T00 ERR ...  Region:qmregion 0 is not converged deltaE=1.075990568e-06 RMS Dmat=3.268857241e-05 MaxDmat=0.0001881162358
+T00 ERR ... 2023-9-1 5:22:59 Region:polarregion 1 is converged deltaE=3.385795556e-07
+T00 ERR ... 2023-9-1 5:22:59 --Total Energy all regions -39.72067494
+T00 ERR ... 2023-9-1 5:22:59 --Inter Region SCF Iteration 12 of 50
+T00 ERR ... 2023-9-1 5:22:59 Evaluating qmregion 0
+T00 ERR ... 2023-9-1 5:22:59 Evaluating interaction between qmregion 0 and polarregion 1
+T00 ERR ... 2023-9-1 5:22:59 Evaluating interaction between qmregion 0 and staticregion 2
 T00 ERR ... Running DFT calculation
-T00 ERR ... 2023-8-25 5:25:11 Using 2 threads
-T00 ERR ... 2023-8-25 5:25:11 Using native Eigen implementation, no BLAS overload
+T00 ERR ... 2023-9-1 5:22:59 Using 2 threads
+T00 ERR ... 2023-9-1 5:22:59 Using native Eigen implementation, no BLAS overload
 T00 ERR ...  Molecule Coordinates [A]
 T00 ERR ...   C   +30.3000 +1.2704 +5.5205
 T00 ERR ...   H   +31.2392 +1.4802 +6.0301
 T00 ERR ...   H   +30.4910 +0.6554 +4.6433
 T00 ERR ...   H   +29.8500 +2.2100 +5.2100
 T00 ERR ...   H   +29.6200 +0.7500 +6.2000
-T00 ERR ... 2023-8-25 5:25:11 Loaded DFT Basis Set 3-21G with 17 functions
-T00 ERR ... 2023-8-25 5:25:11 Loaded AUX Basis Set aux-def2-svp with 104 functions
-T00 ERR ... 2023-8-25 5:25:11 Total number of electrons: 10
-T00 ERR ... 2023-8-25 5:25:11 Smallest value of AOOverlap matrix is 0.03364074275
-T00 ERR ... 2023-8-25 5:25:11 Removed 0 basisfunction from inverse overlap matrix
-T00 ERR ... 2023-8-25 5:25:11 Convergence Options:
+T00 ERR ... 2023-9-1 5:22:59 Loaded DFT Basis Set 3-21G with 17 functions
+T00 ERR ... 2023-9-1 5:22:59 Loaded AUX Basis Set aux-def2-svp with 104 functions
+T00 ERR ... 2023-9-1 5:22:59 Total number of electrons: 10
+T00 ERR ... 2023-9-1 5:22:59 Smallest value of AOOverlap matrix is 0.03364074275
+T00 ERR ... 2023-9-1 5:22:59 Removed 0 basisfunction from inverse overlap matrix
+T00 ERR ... 2023-9-1 5:22:59 Convergence Options:
 T00 ERR ...              Delta E [Ha]: 1e-07
 T00 ERR ...              DIIS max error: 1e-07
 T00 ERR ...              DIIS histlength: 20
@@ -17387,10 +17387,10 @@ <h2>QMMM calculations<a class="headerlink" href="#QMMM-calculations" title="Perm
 T00 ERR ...              Levelshift[Ha]: 0
 T00 ERR ...              Levelshift end: 0.2
 T00 ERR ...              Mixing Parameter alpha: 0.7
-T00 ERR ... 2023-8-25 5:25:11 Setup invariant parts of Electron Repulsion integrals
-T00 ERR ... 2023-8-25 5:25:11 Constructed independent particle hamiltonian
-T00 ERR ... 2023-8-25 5:25:11 Nuclear Repulsion Energy is 13.4434088
-T00 ERR ... 2023-8-25 5:25:11 1350 External sites
+T00 ERR ... 2023-9-1 5:22:59 Setup invariant parts of Electron Repulsion integrals
+T00 ERR ... 2023-9-1 5:22:59 Constructed independent particle hamiltonian
+T00 ERR ... 2023-9-1 5:22:59 Nuclear Repulsion Energy is 13.4434088
+T00 ERR ... 2023-9-1 5:22:59 1350 External sites
 T00 ERR ...  Name      Coordinates[a0]     charge[e]         dipole[e*a0]
 T00 ERR ...   C   +63.8902 +7.9543 +11.0171   -0.3282   +0.0090 +0.0011 -0.0060
 T00 ERR ...   H   +62.3892 +6.5470 +10.9796   +0.0824   +0.0094 +0.0029 -0.0001
@@ -17444,78 +17444,78 @@ <h2>QMMM calculations<a class="headerlink" href="#QMMM-calculations" title="Perm
 T00 ERR ...   H   +63.3627 +17.1020 +18.3492   +0.0819   -0.0014 -0.0005 +0.0014
 T00 ERR ...               ... (1300 sites not displayed)
 
-T00 ERR ... 2023-8-25 5:25:11 Filled DFT external multipole potential matrix
-T00 ERR ... 2023-8-25 5:25:11 Nuclei-external site interaction energy 0.0204347161
-T00 ERR ... 2023-8-25 5:25:11 Using hybrid functional with alpha=0.25
-T00 ERR ... 2023-8-25 5:25:11 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH
-T00 ERR ... 2023-8-25 5:25:11 Setup Initial Guess using: atom
-T00 ERR ... 2023-8-25 5:25:11 Calculating atom density for Cadding at
+T00 ERR ... 2023-9-1 5:22:59 Filled DFT external multipole potential matrix
+T00 ERR ... 2023-9-1 5:22:59 Nuclei-external site interaction energy 0.0204347161
+T00 ERR ... 2023-9-1 5:22:59 Using hybrid functional with alpha=0.25
+T00 ERR ... 2023-9-1 5:23:0 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH
+T00 ERR ... 2023-9-1 5:23:0 Setup Initial Guess using: atom
+T00 ERR ... 2023-9-1 5:23:0 Calculating atom density for Cadding at
  position
 
-T00 ERR ... 2023-8-25 5:25:12 Calculating atom density for Hadding at
+T00 ERR ... 2023-9-1 5:23:1 Calculating atom density for Hadding at
  position
 
-T00 ERR ... 2023-8-25 5:25:13 STARTING SCF cycle
+T00 ERR ... 2023-9-1 5:23:1 STARTING SCF cycle
 T00 ERR ...  --------------------------------------------------------------------------
 T00 ERR ...
-T00 ERR ... 2023-8-25 5:25:13 Iteration 1 of 100
-T00 ERR ... 2023-8-25 5:25:13 Total Energy -40.1456579855
-T00 ERR ... 2023-8-25 5:25:13 DIIs error 0.219656567285
-T00 ERR ... 2023-8-25 5:25:13 Delta Etot 0
-T00 ERR ...
-T00 ERR ... 2023-8-25 5:25:13 Iteration 2 of 100
-T00 ERR ... 2023-8-25 5:25:13 Total Energy -40.1815763865
-T00 ERR ... 2023-8-25 5:25:13 DIIs error 0.128764126699
-T00 ERR ... 2023-8-25 5:25:13 Delta Etot -0.0359184009341
-T00 ERR ...
-T00 ERR ... 2023-8-25 5:25:13 Iteration 3 of 100
-T00 ERR ... 2023-8-25 5:25:13 Total Energy -40.1980506123
-T00 ERR ... 2023-8-25 5:25:13 DIIs error 0.0793380633948
-T00 ERR ... 2023-8-25 5:25:13 Delta Etot -0.0164742257933
-T00 ERR ...
-T00 ERR ... 2023-8-25 5:25:13 Iteration 4 of 100
-T00 ERR ... 2023-8-25 5:25:13 Total Energy -40.2287113281
-T00 ERR ... 2023-8-25 5:25:13 DIIs error 0.02961856188
-T00 ERR ... 2023-8-25 5:25:13 Delta Etot -0.030660715859
-T00 ERR ...
-T00 ERR ... 2023-8-25 5:25:13 Iteration 5 of 100
-T00 ERR ... 2023-8-25 5:25:13 Total Energy -40.2286034464
-T00 ERR ... 2023-8-25 5:25:13 DIIs error 0.0311986091432
-T00 ERR ... 2023-8-25 5:25:13 Delta Etot 0.000107881764421
-T00 ERR ...
-T00 ERR ... 2023-8-25 5:25:13 Iteration 6 of 100
-T00 ERR ... 2023-8-25 5:25:13 Total Energy -40.2309547769
-T00 ERR ... 2023-8-25 5:25:13 DIIs error 0.000318946011515
-T00 ERR ... 2023-8-25 5:25:13 Delta Etot -0.0023513305211
-T00 ERR ...
-T00 ERR ... 2023-8-25 5:25:13 Iteration 7 of 100
-T00 ERR ... 2023-8-25 5:25:14 Total Energy -40.2309550318
-T00 ERR ... 2023-8-25 5:25:14 DIIs error 2.04296438089e-05
-T00 ERR ... 2023-8-25 5:25:14 Delta Etot -2.54894558793e-07
-T00 ERR ...
-T00 ERR ... 2023-8-25 5:25:14 Iteration 8 of 100
-T00 ERR ... 2023-8-25 5:25:14 Total Energy -40.230955032
-T00 ERR ... 2023-8-25 5:25:14 DIIs error 1.08203845896e-05
-T00 ERR ... 2023-8-25 5:25:14 Delta Etot -2.43048248194e-10
-T00 ERR ...
-T00 ERR ... 2023-8-25 5:25:14 Iteration 9 of 100
-T00 ERR ... 2023-8-25 5:25:14 Total Energy -40.2309550324
-T00 ERR ... 2023-8-25 5:25:14 DIIs error 3.50016889938e-06
-T00 ERR ... 2023-8-25 5:25:14 Delta Etot -3.88808985008e-10
-T00 ERR ...
-T00 ERR ... 2023-8-25 5:25:14 Iteration 10 of 100
-T00 ERR ... 2023-8-25 5:25:14 Total Energy -40.2309550325
-T00 ERR ... 2023-8-25 5:25:14 DIIs error 9.09461741532e-07
-T00 ERR ... 2023-8-25 5:25:14 Delta Etot -4.53539428236e-11
-T00 ERR ...
-T00 ERR ... 2023-8-25 5:25:14 Iteration 11 of 100
-T00 ERR ... 2023-8-25 5:25:14 Total Energy -40.2309550325
-T00 ERR ... 2023-8-25 5:25:14 DIIs error 1.36286001509e-09
-T00 ERR ... 2023-8-25 5:25:14 Delta Etot -2.97717406283e-12
-T00 ERR ... 2023-8-25 5:25:14 Total Energy has converged to -2.97717406e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36286002e-09
-T00 ERR ... 2023-8-25 5:25:14 Final Single Point Energy -40.2309550325 Ha
-T00 ERR ... 2023-8-25 5:25:14 Final Local Exc contribution -5.18429662116 Ha
-T00 ERR ... 2023-8-25 5:25:14 Final Non Local Ex contribution -1.63926628625 Ha
+T00 ERR ... 2023-9-1 5:23:1 Iteration 1 of 100
+T00 ERR ... 2023-9-1 5:23:1 Total Energy -40.1456579855
+T00 ERR ... 2023-9-1 5:23:1 DIIs error 0.219656567285
+T00 ERR ... 2023-9-1 5:23:1 Delta Etot 0
+T00 ERR ...
+T00 ERR ... 2023-9-1 5:23:1 Iteration 2 of 100
+T00 ERR ... 2023-9-1 5:23:1 Total Energy -40.1815763865
+T00 ERR ... 2023-9-1 5:23:1 DIIs error 0.128764126699
+T00 ERR ... 2023-9-1 5:23:1 Delta Etot -0.0359184009342
+T00 ERR ...
+T00 ERR ... 2023-9-1 5:23:1 Iteration 3 of 100
+T00 ERR ... 2023-9-1 5:23:1 Total Energy -40.1980506123
+T00 ERR ... 2023-9-1 5:23:1 DIIs error 0.0793380633948
+T00 ERR ... 2023-9-1 5:23:1 Delta Etot -0.0164742257932
+T00 ERR ...
+T00 ERR ... 2023-9-1 5:23:1 Iteration 4 of 100
+T00 ERR ... 2023-9-1 5:23:1 Total Energy -40.2287113281
+T00 ERR ... 2023-9-1 5:23:1 DIIs error 0.02961856188
+T00 ERR ... 2023-9-1 5:23:1 Delta Etot -0.0306607158591
+T00 ERR ...
+T00 ERR ... 2023-9-1 5:23:1 Iteration 5 of 100
+T00 ERR ... 2023-9-1 5:23:1 Total Energy -40.2286034464
+T00 ERR ... 2023-9-1 5:23:1 DIIs error 0.0311986091432
+T00 ERR ... 2023-9-1 5:23:1 Delta Etot 0.000107881764443
+T00 ERR ...
+T00 ERR ... 2023-9-1 5:23:1 Iteration 6 of 100
+T00 ERR ... 2023-9-1 5:23:1 Total Energy -40.2309547769
+T00 ERR ... 2023-9-1 5:23:1 DIIs error 0.000318946011565
+T00 ERR ... 2023-9-1 5:23:1 Delta Etot -0.0023513305211
+T00 ERR ...
+T00 ERR ... 2023-9-1 5:23:1 Iteration 7 of 100
+T00 ERR ... 2023-9-1 5:23:2 Total Energy -40.2309550318
+T00 ERR ... 2023-9-1 5:23:2 DIIs error 2.04296437951e-05
+T00 ERR ... 2023-9-1 5:23:2 Delta Etot -2.5489458011e-07
+T00 ERR ...
+T00 ERR ... 2023-9-1 5:23:2 Iteration 8 of 100
+T00 ERR ... 2023-9-1 5:23:2 Total Energy -40.230955032
+T00 ERR ... 2023-9-1 5:23:2 DIIs error 1.08203845954e-05
+T00 ERR ... 2023-9-1 5:23:2 Delta Etot -2.43083775331e-10
+T00 ERR ...
+T00 ERR ... 2023-9-1 5:23:2 Iteration 9 of 100
+T00 ERR ... 2023-9-1 5:23:2 Total Energy -40.2309550324
+T00 ERR ... 2023-9-1 5:23:2 DIIs error 3.50016890535e-06
+T00 ERR ... 2023-9-1 5:23:2 Delta Etot -3.88773457871e-10
+T00 ERR ...
+T00 ERR ... 2023-9-1 5:23:2 Iteration 10 of 100
+T00 ERR ... 2023-9-1 5:23:2 Total Energy -40.2309550325
+T00 ERR ... 2023-9-1 5:23:2 DIIs error 9.09461758712e-07
+T00 ERR ... 2023-9-1 5:23:2 Delta Etot -4.53610482509e-11
+T00 ERR ...
+T00 ERR ... 2023-9-1 5:23:2 Iteration 11 of 100
+T00 ERR ... 2023-9-1 5:23:2 Total Energy -40.2309550325
+T00 ERR ... 2023-9-1 5:23:2 DIIs error 1.36284452128e-09
+T00 ERR ... 2023-9-1 5:23:2 Delta Etot -2.97006863548e-12
+T00 ERR ... 2023-9-1 5:23:2 Total Energy has converged to -2.97006864e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36284452e-09
+T00 ERR ... 2023-9-1 5:23:2 Final Single Point Energy -40.2309550325 Ha
+T00 ERR ... 2023-9-1 5:23:2 Final Local Exc contribution -5.18429662116 Ha
+T00 ERR ... 2023-9-1 5:23:2 Final Non Local Ex contribution -1.63926628625 Ha
 T00 ERR ...   Orbital energies:
 T00 ERR ...   index occupation energy(Hartree)
 T00 ERR ...      0      2   -10.1479482359
@@ -17535,17 +17535,17 @@ <h2>QMMM calculations<a class="headerlink" href="#QMMM-calculations" title="Perm
 T00 ERR ...     14      0   +1.0904269123
 T00 ERR ...     15      0   +1.0921195005
 T00 ERR ...     16      0   +1.7121082860
-T00 ERR ... 2023-8-25 5:25:14 Electric Dipole is[e*bohr]:
+T00 ERR ... 2023-9-1 5:23:2 Electric Dipole is[e*bohr]:
                  dx=0.0194123783367
                  dy=0.0353603058229
-                 dz=-0.0143020631975
+                 dz=-0.0143020631976
 T00 ERR ... Writing result to temp.orb
-T00 ERR ... 2023-8-25 5:25:14 DFT calculation took 2.781688918 seconds.
-T00 ERR ... 2023-8-25 5:25:14 RPA level range [0:16]
-T00 ERR ... 2023-8-25 5:25:14 GW  level range [0:16]
-T00 ERR ... 2023-8-25 5:25:14 BSE level range occ[0:4]  virt[5:16]
+T00 ERR ... 2023-9-1 5:23:2 DFT calculation took 2.652635267 seconds.
+T00 ERR ... 2023-9-1 5:23:2 RPA level range [0:16]
+T00 ERR ... 2023-9-1 5:23:2 GW  level range [0:16]
+T00 ERR ... 2023-9-1 5:23:2 BSE level range occ[0:4]  virt[5:16]
 T00 ERR ...  BSE type: full
-T00 ERR ... 2023-8-25 5:25:14 BSE Hamiltonian has size 120x120
+T00 ERR ... 2023-9-1 5:23:2 BSE Hamiltonian has size 120x120
 T00 ERR ...  BSE without Hqp offdiagonal elements
 T00 ERR ...  Running GW as: G0W0
 T00 ERR ...  qp_sc_limit [Hartree]: 1e-05
@@ -17560,26 +17560,26 @@ <h2>QMMM calculations<a class="headerlink" href="#QMMM-calculations" title="Perm
 T00 ERR ...  QP solver: grid
 T00 ERR ...  QP grid steps: 1001
 T00 ERR ...  QP grid spacing: 0.001
-T00 ERR ... 2023-8-25 5:25:14 Using 2 threads
-T00 ERR ... 2023-8-25 5:25:14 Using native Eigen implementation, no BLAS overload
-T00 ERR ... 2023-8-25 5:25:14 Molecule Coordinates [A]
+T00 ERR ... 2023-9-1 5:23:2 Using 2 threads
+T00 ERR ... 2023-9-1 5:23:2 Using native Eigen implementation, no BLAS overload
+T00 ERR ... 2023-9-1 5:23:2 Molecule Coordinates [A]
 T00 ERR ...     0    C   30.3000 1.2704 5.5205
 T00 ERR ...     1    H   31.2392 1.4802 6.0301
 T00 ERR ...     2    H   30.4910 0.6554 4.6433
 T00 ERR ...     3    H   29.8500 2.2100 5.2100
 T00 ERR ...     4    H   29.6200 0.7500 6.2000
-T00 ERR ... 2023-8-25 5:25:14 DFT data was created by xtp
-T00 ERR ... 2023-8-25 5:25:14 Loaded DFT Basis Set 3-21G
-T00 ERR ... 2023-8-25 5:25:14 Filled DFT Basis of size 17
-T00 ERR ... 2023-8-25 5:25:14 Loaded Auxbasis Set aux-def2-svp
-T00 ERR ... 2023-8-25 5:25:14 Filled Auxbasis of size 104
-T00 ERR ... 2023-8-25 5:25:14 Calculating Mmn_beta (3-center-repulsion x orbitals)
-T00 ERR ... 2023-8-25 5:25:14 Calculated Mmn_beta (3-center-repulsion x orbitals)
-T00 ERR ... 2023-8-25 5:25:14 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH
-T00 ERR ... 2023-8-25 5:25:14 Set hybrid exchange factor: 0.25
-T00 ERR ... 2023-8-25 5:25:14 Calculated exchange-correlation expectation values
-T00 ERR ... 2023-8-25 5:25:14 Calculated Hartree exchange contribution
-T00 ERR ... 2023-8-25 5:25:14 Scissor shifting DFT energies by: 0 Hrt
+T00 ERR ... 2023-9-1 5:23:2 DFT data was created by xtp
+T00 ERR ... 2023-9-1 5:23:2 Loaded DFT Basis Set 3-21G
+T00 ERR ... 2023-9-1 5:23:2 Filled DFT Basis of size 17
+T00 ERR ... 2023-9-1 5:23:2 Loaded Auxbasis Set aux-def2-svp
+T00 ERR ... 2023-9-1 5:23:2 Filled Auxbasis of size 104
+T00 ERR ... 2023-9-1 5:23:2 Calculating Mmn_beta (3-center-repulsion x orbitals)
+T00 ERR ... 2023-9-1 5:23:2 Calculated Mmn_beta (3-center-repulsion x orbitals)
+T00 ERR ... 2023-9-1 5:23:2 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH
+T00 ERR ... 2023-9-1 5:23:2 Set hybrid exchange factor: 0.25
+T00 ERR ... 2023-9-1 5:23:2 Calculated exchange-correlation expectation values
+T00 ERR ... 2023-9-1 5:23:2 Calculated Hartree exchange contribution
+T00 ERR ... 2023-9-1 5:23:2 Scissor shifting DFT energies by: 0 Hrt
 T00 ERR ...   ====== Perturbative quasiparticle energies (Hartree) ======
 T00 ERR ...    DeltaHLGap = +0.215514 Hartree
 T00 ERR ...   Level =    0 DFT = -10.1479 VXC = -1.7031 S-X = -2.6689 S-C = +0.5631 GWA = -10.5506
@@ -17599,8 +17599,8 @@ <h2>QMMM calculations<a class="headerlink" href="#QMMM-calculations" title="Perm
 T00 ERR ...   Level =   14 DFT = +1.0904 VXC = -0.3953 S-X = -0.1271 S-C = -0.1730 GWA = +1.1857
 T00 ERR ...   Level =   15 DFT = +1.0921 VXC = -0.3946 S-X = -0.1268 S-C = -0.1726 GWA = +1.1873
 T00 ERR ...   Level =   16 DFT = +1.7121 VXC = -0.3559 S-X = -0.1045 S-C = -0.0297 GWA = +1.9338
-T00 ERR ... 2023-8-25 5:25:14 Calculated offdiagonal part of Sigma
-T00 ERR ... 2023-8-25 5:25:14 Full quasiparticle Hamiltonian
+T00 ERR ... 2023-9-1 5:23:2 Calculated offdiagonal part of Sigma
+T00 ERR ... 2023-9-1 5:23:2 Full quasiparticle Hamiltonian
 T00 ERR ...   ====== Diagonalized quasiparticle energies (Hartree) ======
 T00 ERR ...   Level =    0 PQP = -10.550598 DQP = -10.550783
 T00 ERR ...   Level =    1 PQP = -0.824112 DQP = -0.824556
@@ -17619,23 +17619,23 @@ <h2>QMMM calculations<a class="headerlink" href="#QMMM-calculations" title="Perm
 T00 ERR ...   Level =   14 PQP = +1.185718 DQP = +1.191513
 T00 ERR ...   Level =   15 PQP = +1.187298 DQP = +1.289817
 T00 ERR ...   Level =   16 PQP = +1.933788 DQP = +1.947619
-T00 ERR ... 2023-8-25 5:25:14 Diagonalized QP Hamiltonian
-T00 ERR ... 2023-8-25 5:25:14 GW calculation took 0.203251801 seconds.
-T00 ERR ... 2023-8-25 5:25:14 Setup Full triplet hamiltonian
-T00 ERR ... 2023-8-25 5:25:14 Davidson Solver using 2 threads.
-T00 ERR ... 2023-8-25 5:25:14 Tolerance : 0.0001
-T00 ERR ... 2023-8-25 5:25:14 DPR Correction
-T00 ERR ... 2023-8-25 5:25:14 Matrix size : 120x120
-T00 ERR ... 2023-8-25 5:25:14 iter      Search Space    Norm
-T00 ERR ... 2023-8-25 5:25:14    0           20          1.28e-01         0.00% converged
-T00 ERR ... 2023-8-25 5:25:14    1           35          1.41e-02         0.00% converged
-T00 ERR ... 2023-8-25 5:25:14    2           50          8.59e-04        10.00% converged
-T00 ERR ... 2023-8-25 5:25:14    3           62          2.81e-05        100.00% converged
-T00 ERR ... 2023-8-25 5:25:14 Davidson converged after 3 iterations.
-T00 ERR ... 2023-8-25 5:25:14-----------------------------------
-T00 ERR ... 2023-8-25 5:25:14- Davidson ran for 0.011636184secs.
-T00 ERR ... 2023-8-25 5:25:14-----------------------------------
-T00 ERR ... 2023-8-25 5:25:14 Solved BSE for triplets
+T00 ERR ... 2023-9-1 5:23:2 Diagonalized QP Hamiltonian
+T00 ERR ... 2023-9-1 5:23:2 GW calculation took 0.186851667 seconds.
+T00 ERR ... 2023-9-1 5:23:2 Setup Full triplet hamiltonian
+T00 ERR ... 2023-9-1 5:23:2 Davidson Solver using 2 threads.
+T00 ERR ... 2023-9-1 5:23:2 Tolerance : 0.0001
+T00 ERR ... 2023-9-1 5:23:2 DPR Correction
+T00 ERR ... 2023-9-1 5:23:2 Matrix size : 120x120
+T00 ERR ... 2023-9-1 5:23:2 iter        Search Space    Norm
+T00 ERR ... 2023-9-1 5:23:2    0           20    1.28e-01         0.00% converged
+T00 ERR ... 2023-9-1 5:23:2    1           35    1.41e-02         0.00% converged
+T00 ERR ... 2023-9-1 5:23:2    2           50    8.59e-04        10.00% converged
+T00 ERR ... 2023-9-1 5:23:2    3           62    2.81e-05        100.00% converged
+T00 ERR ... 2023-9-1 5:23:2 Davidson converged after 3 iterations.
+T00 ERR ... 2023-9-1 5:23:2-----------------------------------
+T00 ERR ... 2023-9-1 5:23:2- Davidson ran for 0.011580616secs.
+T00 ERR ... 2023-9-1 5:23:2-----------------------------------
+T00 ERR ... 2023-9-1 5:23:2 Solved BSE for triplets
 T00 ERR ...   ====== triplet energies (eV) ======
 T00 ERR ...   T =    1 Omega = +11.590329093675 eV  lamdba = +106.99 nm &lt;FT&gt; = +22.7897 &lt;K_d&gt; = -11.1994
 T00 ERR ...
@@ -17651,7 +17651,7 @@ <h2>QMMM calculations<a class="headerlink" href="#QMMM-calculations" title="Perm
 T00 ERR ...
 T00 ERR ...   T =    7 Omega = +13.943372794006 eV  lamdba = +88.93 nm &lt;FT&gt; = +22.3953 &lt;K_d&gt; = -8.4519
 T00 ERR ...
-T00 ERR ...   T =    8 Omega = +14.129601334527 eV  lamdba = +87.76 nm &lt;FT&gt; = +22.7313 &lt;K_d&gt; = -8.6017
+T00 ERR ...   T =    8 Omega = +14.129601334528 eV  lamdba = +87.76 nm &lt;FT&gt; = +22.7313 &lt;K_d&gt; = -8.6017
 T00 ERR ...            HOMO-0   -&gt; LUMO+1    : 72.0%
 T00 ERR ...
 T00 ERR ...   T =    9 Omega = +14.226411027887 eV  lamdba = +87.16 nm &lt;FT&gt; = +22.8418 &lt;K_d&gt; = -8.6154
@@ -17659,24 +17659,24 @@ <h2>QMMM calculations<a class="headerlink" href="#QMMM-calculations" title="Perm
 T00 ERR ...   T =   10 Omega = +14.374764553030 eV  lamdba = +86.26 nm &lt;FT&gt; = +22.8661 &lt;K_d&gt; = -8.4913
 T00 ERR ...            HOMO-2   -&gt; LUMO+2    : 56.0%
 T00 ERR ...
-T00 ERR ... 2023-8-25 5:25:14 Setup Full singlet hamiltonian
-T00 ERR ... 2023-8-25 5:25:14 Davidson Solver using 2 threads.
-T00 ERR ... 2023-8-25 5:25:14 Tolerance : 0.0001
-T00 ERR ... 2023-8-25 5:25:14 DPR Correction
-T00 ERR ... 2023-8-25 5:25:14 Matrix size : 120x120
-T00 ERR ... 2023-8-25 5:25:14 iter      Search Space    Norm
-T00 ERR ... 2023-8-25 5:25:14    0           20          1.28e-01         0.00% converged
-T00 ERR ... 2023-8-25 5:25:14    1           35          1.29e-02         0.00% converged
-T00 ERR ... 2023-8-25 5:25:14    2           50          9.32e-04        40.00% converged
-T00 ERR ... 2023-8-25 5:25:14    3           61          3.38e-05        100.00% converged
-T00 ERR ... 2023-8-25 5:25:14 Davidson converged after 3 iterations.
-T00 ERR ... 2023-8-25 5:25:14-----------------------------------
-T00 ERR ... 2023-8-25 5:25:14- Davidson ran for 0.012994605secs.
-T00 ERR ... 2023-8-25 5:25:14-----------------------------------
-T00 ERR ... 2023-8-25 5:25:14 Solved BSE for singlets
+T00 ERR ... 2023-9-1 5:23:2 Setup Full singlet hamiltonian
+T00 ERR ... 2023-9-1 5:23:2 Davidson Solver using 2 threads.
+T00 ERR ... 2023-9-1 5:23:2 Tolerance : 0.0001
+T00 ERR ... 2023-9-1 5:23:2 DPR Correction
+T00 ERR ... 2023-9-1 5:23:2 Matrix size : 120x120
+T00 ERR ... 2023-9-1 5:23:2 iter        Search Space    Norm
+T00 ERR ... 2023-9-1 5:23:2    0           20    1.28e-01         0.00% converged
+T00 ERR ... 2023-9-1 5:23:2    1           35    1.29e-02         0.00% converged
+T00 ERR ... 2023-9-1 5:23:2    2           50    9.32e-04        40.00% converged
+T00 ERR ... 2023-9-1 5:23:2    3           61    3.38e-05        100.00% converged
+T00 ERR ... 2023-9-1 5:23:2 Davidson converged after 3 iterations.
+T00 ERR ... 2023-9-1 5:23:2-----------------------------------
+T00 ERR ... 2023-9-1 5:23:2- Davidson ran for 0.012687118secs.
+T00 ERR ... 2023-9-1 5:23:2-----------------------------------
+T00 ERR ... 2023-9-1 5:23:2 Solved BSE for singlets
 T00 ERR ...   ====== singlet energies (eV) ======
 T00 ERR ...   S =    1 Omega = +13.838499953471 eV  lamdba = +89.61 nm &lt;FT&gt; = +21.2209 &lt;K_x&gt; = +0.9775 &lt;K_d&gt; = -8.3599
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.5303 dy = +0.4087 dz = -0.3397 |d|^2 = +0.5637 f = +0.1911
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.5303 dy = -0.4087 dz = +0.3397 |d|^2 = +0.5637 f = +0.1911
 T00 ERR ...            HOMO-0   -&gt; LUMO+0    : 98.7%
 T00 ERR ...
 T00 ERR ...   S =    2 Omega = +13.899865540830 eV  lamdba = +89.21 nm &lt;FT&gt; = +21.2939 &lt;K_x&gt; = +1.0286 &lt;K_d&gt; = -8.4226
@@ -17688,7 +17688,7 @@ <h2>QMMM calculations<a class="headerlink" href="#QMMM-calculations" title="Perm
 T00 ERR ...            HOMO-2   -&gt; LUMO+0    : 97.5%
 T00 ERR ...
 T00 ERR ...   S =    4 Omega = +14.551114195996 eV  lamdba = +85.22 nm &lt;FT&gt; = +22.7161 &lt;K_x&gt; = +0.3388 &lt;K_d&gt; = -8.5038
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1704 dy = -0.0703 dz = +0.0444 |d|^2 = +0.0360 f = +0.0128
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1704 dy = +0.0703 dz = -0.0444 |d|^2 = +0.0360 f = +0.0128
 T00 ERR ...            HOMO-0   -&gt; LUMO+1    : 77.0%
 T00 ERR ...
 T00 ERR ...   S =    5 Omega = +14.601148896628 eV  lamdba = +84.92 nm &lt;FT&gt; = +22.7821 &lt;K_x&gt; = +0.3234 &lt;K_d&gt; = -8.5043
@@ -17713,42 +17713,42 @@ <h2>QMMM calculations<a class="headerlink" href="#QMMM-calculations" title="Perm
 T00 ERR ...   S =   10 Omega = +16.031818467738 eV  lamdba = +77.35 nm &lt;FT&gt; = +23.2251 &lt;K_x&gt; = +2.2798 &lt;K_d&gt; = -9.4731
 T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.4416 dy = +1.0821 dz = +0.8251 |d|^2 = +2.0467 f = +0.8039
 T00 ERR ...
-T00 ERR ... 2023-8-25 5:25:14 BSE calculation took 0.028229544 seconds.
-T00 ERR ... 2023-8-25 5:25:14 GWBSE calculation finished
+T00 ERR ... 2023-9-1 5:23:2 BSE calculation took 0.036934453 seconds.
+T00 ERR ... 2023-9-1 5:23:2 GWBSE calculation finished
 T00 ERR ... Next State is: s1
-T00 ERR ... 2023-8-25 5:25:14 Evaluating polarregion 1
-T00 ERR ... 2023-8-25 5:25:14 Evaluating interaction between polarregion 1 and qmregion 0
+T00 ERR ... 2023-9-1 5:23:2 Evaluating polarregion 1
+T00 ERR ... 2023-9-1 5:23:2 Evaluating interaction between polarregion 1 and qmregion 0
 T00 ERR ... Next State is: s1
-T00 ERR ... 2023-8-25 5:25:15 Evaluating interaction between polarregion 1 and staticregion 2
-T00 ERR ... 2023-8-25 5:25:15 Starting Solving for classical polarization with 1380 degrees of freedom.
-T00 ERR ... 2023-8-25 5:25:15 CG: #iterations: 0, estimated error: 2.596392201e-05
+T00 ERR ... 2023-9-1 5:23:3 Evaluating interaction between polarregion 1 and staticregion 2
+T00 ERR ... 2023-9-1 5:23:3 Starting Solving for classical polarization with 1380 degrees of freedom.
+T00 ERR ... 2023-9-1 5:23:3 CG: #iterations: 0, estimated error: 2.5963922139e-05
 T00 ERR ...   Total static energy [hrt]= 0.0009102654542
 T00 ERR ...   Total polar energy [hrt]= 0.0008150807097
 T00 ERR ...  Total energy [hrt]= 0.001725346164
-T00 ERR ... 2023-8-25 5:25:15 Evaluating staticregion 2
-T00 ERR ... 2023-8-25 5:25:15 Writing checkpoint to checkpoint_iter_12.hdf5
-T00 ERR ...  Region:qmregion 0 is not converged deltaE=6.057401336e-07 RMS Dmat=1.562126847e-05 MaxDmat=8.998903983e-05
-T00 ERR ... 2023-8-25 5:25:15 Region:polarregion 1 is converged deltaE=1.407804555e-07
-T00 ERR ... 2023-8-25 5:25:15 --Total Energy all regions -39.72067419
-T00 ERR ... 2023-8-25 5:25:15 --Inter Region SCF Iteration 13 of 50
-T00 ERR ... 2023-8-25 5:25:15 Evaluating qmregion 0
-T00 ERR ... 2023-8-25 5:25:15 Evaluating interaction between qmregion 0 and polarregion 1
-T00 ERR ... 2023-8-25 5:25:15 Evaluating interaction between qmregion 0 and staticregion 2
+T00 ERR ... 2023-9-1 5:23:3 Evaluating staticregion 2
+T00 ERR ... 2023-9-1 5:23:3 Writing checkpoint to checkpoint_iter_12.hdf5
+T00 ERR ...  Region:qmregion 0 is not converged deltaE=6.057401123e-07 RMS Dmat=1.562126857e-05 MaxDmat=8.998904038e-05
+T00 ERR ... 2023-9-1 5:23:3 Region:polarregion 1 is converged deltaE=1.407804567e-07
+T00 ERR ... 2023-9-1 5:23:3 --Total Energy all regions -39.72067419
+T00 ERR ... 2023-9-1 5:23:3 --Inter Region SCF Iteration 13 of 50
+T00 ERR ... 2023-9-1 5:23:3 Evaluating qmregion 0
+T00 ERR ... 2023-9-1 5:23:3 Evaluating interaction between qmregion 0 and polarregion 1
+T00 ERR ... 2023-9-1 5:23:3 Evaluating interaction between qmregion 0 and staticregion 2
 T00 ERR ... Running DFT calculation
-T00 ERR ... 2023-8-25 5:25:15 Using 2 threads
-T00 ERR ... 2023-8-25 5:25:15 Using native Eigen implementation, no BLAS overload
+T00 ERR ... 2023-9-1 5:23:3 Using 2 threads
+T00 ERR ... 2023-9-1 5:23:3 Using native Eigen implementation, no BLAS overload
 T00 ERR ...  Molecule Coordinates [A]
 T00 ERR ...   C   +30.3000 +1.2704 +5.5205
 T00 ERR ...   H   +31.2392 +1.4802 +6.0301
 T00 ERR ...   H   +30.4910 +0.6554 +4.6433
 T00 ERR ...   H   +29.8500 +2.2100 +5.2100
 T00 ERR ...   H   +29.6200 +0.7500 +6.2000
-T00 ERR ... 2023-8-25 5:25:15 Loaded DFT Basis Set 3-21G with 17 functions
-T00 ERR ... 2023-8-25 5:25:15 Loaded AUX Basis Set aux-def2-svp with 104 functions
-T00 ERR ... 2023-8-25 5:25:15 Total number of electrons: 10
-T00 ERR ... 2023-8-25 5:25:15 Smallest value of AOOverlap matrix is 0.03364074275
-T00 ERR ... 2023-8-25 5:25:15 Removed 0 basisfunction from inverse overlap matrix
-T00 ERR ... 2023-8-25 5:25:15 Convergence Options:
+T00 ERR ... 2023-9-1 5:23:3 Loaded DFT Basis Set 3-21G with 17 functions
+T00 ERR ... 2023-9-1 5:23:3 Loaded AUX Basis Set aux-def2-svp with 104 functions
+T00 ERR ... 2023-9-1 5:23:3 Total number of electrons: 10
+T00 ERR ... 2023-9-1 5:23:3 Smallest value of AOOverlap matrix is 0.03364074275
+T00 ERR ... 2023-9-1 5:23:3 Removed 0 basisfunction from inverse overlap matrix
+T00 ERR ... 2023-9-1 5:23:3 Convergence Options:
 T00 ERR ...              Delta E [Ha]: 1e-07
 T00 ERR ...              DIIS max error: 1e-07
 T00 ERR ...              DIIS histlength: 20
@@ -17758,10 +17758,10 @@ <h2>QMMM calculations<a class="headerlink" href="#QMMM-calculations" title="Perm
 T00 ERR ...              Levelshift[Ha]: 0
 T00 ERR ...              Levelshift end: 0.2
 T00 ERR ...              Mixing Parameter alpha: 0.7
-T00 ERR ... 2023-8-25 5:25:15 Setup invariant parts of Electron Repulsion integrals
-T00 ERR ... 2023-8-25 5:25:15 Constructed independent particle hamiltonian
-T00 ERR ... 2023-8-25 5:25:15 Nuclear Repulsion Energy is 13.4434088
-T00 ERR ... 2023-8-25 5:25:15 1350 External sites
+T00 ERR ... 2023-9-1 5:23:3 Setup invariant parts of Electron Repulsion integrals
+T00 ERR ... 2023-9-1 5:23:3 Constructed independent particle hamiltonian
+T00 ERR ... 2023-9-1 5:23:3 Nuclear Repulsion Energy is 13.4434088
+T00 ERR ... 2023-9-1 5:23:3 1350 External sites
 T00 ERR ...  Name      Coordinates[a0]     charge[e]         dipole[e*a0]
 T00 ERR ...   C   +63.8902 +7.9543 +11.0171   -0.3282   +0.0090 +0.0011 -0.0060
 T00 ERR ...   H   +62.3892 +6.5470 +10.9796   +0.0824   +0.0094 +0.0029 -0.0001
@@ -17815,78 +17815,78 @@ <h2>QMMM calculations<a class="headerlink" href="#QMMM-calculations" title="Perm
 T00 ERR ...   H   +63.3627 +17.1020 +18.3492   +0.0819   -0.0014 -0.0005 +0.0014
 T00 ERR ...               ... (1300 sites not displayed)
 
-T00 ERR ... 2023-8-25 5:25:15 Filled DFT external multipole potential matrix
-T00 ERR ... 2023-8-25 5:25:15 Nuclei-external site interaction energy 0.0204347161
-T00 ERR ... 2023-8-25 5:25:15 Using hybrid functional with alpha=0.25
-T00 ERR ... 2023-8-25 5:25:15 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH
-T00 ERR ... 2023-8-25 5:25:15 Setup Initial Guess using: atom
-T00 ERR ... 2023-8-25 5:25:15 Calculating atom density for Cadding at
+T00 ERR ... 2023-9-1 5:23:3 Filled DFT external multipole potential matrix
+T00 ERR ... 2023-9-1 5:23:3 Nuclei-external site interaction energy 0.0204347161
+T00 ERR ... 2023-9-1 5:23:3 Using hybrid functional with alpha=0.25
+T00 ERR ... 2023-9-1 5:23:3 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH
+T00 ERR ... 2023-9-1 5:23:3 Setup Initial Guess using: atom
+T00 ERR ... 2023-9-1 5:23:3 Calculating atom density for Cadding at
  position
 
-T00 ERR ... 2023-8-25 5:25:16 Calculating atom density for Hadding at
+T00 ERR ... 2023-9-1 5:23:4 Calculating atom density for Hadding at
  position
 
-T00 ERR ... 2023-8-25 5:25:16 STARTING SCF cycle
+T00 ERR ... 2023-9-1 5:23:4 STARTING SCF cycle
 T00 ERR ...  --------------------------------------------------------------------------
 T00 ERR ...
-T00 ERR ... 2023-8-25 5:25:16 Iteration 1 of 100
-T00 ERR ... 2023-8-25 5:25:16 Total Energy -40.1456570578
-T00 ERR ... 2023-8-25 5:25:16 DIIs error 0.219656567344
-T00 ERR ... 2023-8-25 5:25:16 Delta Etot 0
-T00 ERR ...
-T00 ERR ... 2023-8-25 5:25:16 Iteration 2 of 100
-T00 ERR ... 2023-8-25 5:25:17 Total Energy -40.1815754588
-T00 ERR ... 2023-8-25 5:25:17 DIIs error 0.128764126813
-T00 ERR ... 2023-8-25 5:25:17 Delta Etot -0.0359184010677
-T00 ERR ...
-T00 ERR ... 2023-8-25 5:25:17 Iteration 3 of 100
-T00 ERR ... 2023-8-25 5:25:17 Total Energy -40.1980496847
-T00 ERR ... 2023-8-25 5:25:17 DIIs error 0.0793380634538
-T00 ERR ... 2023-8-25 5:25:17 Delta Etot -0.016474225885
-T00 ERR ...
-T00 ERR ... 2023-8-25 5:25:17 Iteration 4 of 100
-T00 ERR ... 2023-8-25 5:25:17 Total Energy -40.2287104007
-T00 ERR ... 2023-8-25 5:25:17 DIIs error 0.0296185567801
-T00 ERR ... 2023-8-25 5:25:17 Delta Etot -0.0306607159878
-T00 ERR ...
-T00 ERR ... 2023-8-25 5:25:17 Iteration 5 of 100
-T00 ERR ... 2023-8-25 5:25:17 Total Energy -40.228602519
-T00 ERR ... 2023-8-25 5:25:17 DIIs error 0.0311986040824
-T00 ERR ... 2023-8-25 5:25:17 Delta Etot 0.000107881740597
-T00 ERR ...
-T00 ERR ... 2023-8-25 5:25:17 Iteration 6 of 100
-T00 ERR ... 2023-8-25 5:25:17 Total Energy -40.2309538495
-T00 ERR ... 2023-8-25 5:25:17 DIIs error 0.000318945907436
-T00 ERR ... 2023-8-25 5:25:17 Delta Etot -0.00235133051964
-T00 ERR ...
-T00 ERR ... 2023-8-25 5:25:17 Iteration 7 of 100
-T00 ERR ... 2023-8-25 5:25:17 Total Energy -40.2309541044
-T00 ERR ... 2023-8-25 5:25:17 DIIs error 2.04295312834e-05
-T00 ERR ... 2023-8-25 5:25:17 Delta Etot -2.54894473528e-07
-T00 ERR ...
-T00 ERR ... 2023-8-25 5:25:17 Iteration 8 of 100
-T00 ERR ... 2023-8-25 5:25:17 Total Energy -40.2309541046
-T00 ERR ... 2023-8-25 5:25:17 DIIs error 1.08203733478e-05
-T00 ERR ... 2023-8-25 5:25:17 Delta Etot -2.43019826485e-10
-T00 ERR ...
-T00 ERR ... 2023-8-25 5:25:17 Iteration 9 of 100
-T00 ERR ... 2023-8-25 5:25:17 Total Energy -40.230954105
-T00 ERR ... 2023-8-25 5:25:17 DIIs error 3.50031735822e-06
-T00 ERR ... 2023-8-25 5:25:17 Delta Etot -3.88808985008e-10
-T00 ERR ...
-T00 ERR ... 2023-8-25 5:25:17 Iteration 10 of 100
-T00 ERR ... 2023-8-25 5:25:18 Total Energy -40.2309541051
-T00 ERR ... 2023-8-25 5:25:18 DIIs error 9.09470051076e-07
-T00 ERR ... 2023-8-25 5:25:18 Delta Etot -4.54036808151e-11
-T00 ERR ...
-T00 ERR ... 2023-8-25 5:25:18 Iteration 11 of 100
-T00 ERR ... 2023-8-25 5:25:18 Total Energy -40.2309541051
-T00 ERR ... 2023-8-25 5:25:18 DIIs error 1.36280703566e-09
-T00 ERR ... 2023-8-25 5:25:18 Delta Etot -2.95585778076e-12
-T00 ERR ... 2023-8-25 5:25:18 Total Energy has converged to -2.95585778e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36280704e-09
-T00 ERR ... 2023-8-25 5:25:18 Final Single Point Energy -40.2309541051 Ha
-T00 ERR ... 2023-8-25 5:25:18 Final Local Exc contribution -5.18429662085 Ha
-T00 ERR ... 2023-8-25 5:25:18 Final Non Local Ex contribution -1.63926628612 Ha
+T00 ERR ... 2023-9-1 5:23:4 Iteration 1 of 100
+T00 ERR ... 2023-9-1 5:23:4 Total Energy -40.1456570578
+T00 ERR ... 2023-9-1 5:23:4 DIIs error 0.219656567344
+T00 ERR ... 2023-9-1 5:23:4 Delta Etot 0
+T00 ERR ...
+T00 ERR ... 2023-9-1 5:23:4 Iteration 2 of 100
+T00 ERR ... 2023-9-1 5:23:5 Total Energy -40.1815754588
+T00 ERR ... 2023-9-1 5:23:5 DIIs error 0.128764126813
+T00 ERR ... 2023-9-1 5:23:5 Delta Etot -0.0359184010677
+T00 ERR ...
+T00 ERR ... 2023-9-1 5:23:5 Iteration 3 of 100
+T00 ERR ... 2023-9-1 5:23:5 Total Energy -40.1980496847
+T00 ERR ... 2023-9-1 5:23:5 DIIs error 0.0793380634538
+T00 ERR ... 2023-9-1 5:23:5 Delta Etot -0.016474225885
+T00 ERR ...
+T00 ERR ... 2023-9-1 5:23:5 Iteration 4 of 100
+T00 ERR ... 2023-9-1 5:23:5 Total Energy -40.2287104007
+T00 ERR ... 2023-9-1 5:23:5 DIIs error 0.0296185567801
+T00 ERR ... 2023-9-1 5:23:5 Delta Etot -0.0306607159878
+T00 ERR ...
+T00 ERR ... 2023-9-1 5:23:5 Iteration 5 of 100
+T00 ERR ... 2023-9-1 5:23:5 Total Energy -40.228602519
+T00 ERR ... 2023-9-1 5:23:5 DIIs error 0.0311986040824
+T00 ERR ... 2023-9-1 5:23:5 Delta Etot 0.000107881740583
+T00 ERR ...
+T00 ERR ... 2023-9-1 5:23:5 Iteration 6 of 100
+T00 ERR ... 2023-9-1 5:23:5 Total Energy -40.2309538495
+T00 ERR ... 2023-9-1 5:23:5 DIIs error 0.00031894590741
+T00 ERR ... 2023-9-1 5:23:5 Delta Etot -0.00235133051964
+T00 ERR ...
+T00 ERR ... 2023-9-1 5:23:5 Iteration 7 of 100
+T00 ERR ... 2023-9-1 5:23:5 Total Energy -40.2309541044
+T00 ERR ... 2023-9-1 5:23:5 DIIs error 2.04295313074e-05
+T00 ERR ... 2023-9-1 5:23:5 Delta Etot -2.54894438001e-07
+T00 ERR ...
+T00 ERR ... 2023-9-1 5:23:5 Iteration 8 of 100
+T00 ERR ... 2023-9-1 5:23:5 Total Energy -40.2309541046
+T00 ERR ... 2023-9-1 5:23:5 DIIs error 1.08203733717e-05
+T00 ERR ... 2023-9-1 5:23:5 Delta Etot -2.43012721057e-10
+T00 ERR ...
+T00 ERR ... 2023-9-1 5:23:5 Iteration 9 of 100
+T00 ERR ... 2023-9-1 5:23:5 Total Energy -40.230954105
+T00 ERR ... 2023-9-1 5:23:5 DIIs error 3.50031738161e-06
+T00 ERR ... 2023-9-1 5:23:5 Delta Etot -3.88922671846e-10
+T00 ERR ...
+T00 ERR ... 2023-9-1 5:23:5 Iteration 10 of 100
+T00 ERR ... 2023-9-1 5:23:5 Total Energy -40.2309541051
+T00 ERR ... 2023-9-1 5:23:5 DIIs error 9.09470099235e-07
+T00 ERR ... 2023-9-1 5:23:5 Delta Etot -4.53184156868e-11
+T00 ERR ...
+T00 ERR ... 2023-9-1 5:23:5 Iteration 11 of 100
+T00 ERR ... 2023-9-1 5:23:6 Total Energy -40.2309541051
+T00 ERR ... 2023-9-1 5:23:6 DIIs error 1.36283014218e-09
+T00 ERR ... 2023-9-1 5:23:6 Delta Etot -2.9487523534e-12
+T00 ERR ... 2023-9-1 5:23:6 Total Energy has converged to -2.94875235e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36283014e-09
+T00 ERR ... 2023-9-1 5:23:6 Final Single Point Energy -40.2309541051 Ha
+T00 ERR ... 2023-9-1 5:23:6 Final Local Exc contribution -5.18429662085 Ha
+T00 ERR ... 2023-9-1 5:23:6 Final Non Local Ex contribution -1.63926628612 Ha
 T00 ERR ...   Orbital energies:
 T00 ERR ...   index occupation energy(Hartree)
 T00 ERR ...      0      2   -10.1479481419
@@ -17906,17 +17906,17 @@ <h2>QMMM calculations<a class="headerlink" href="#QMMM-calculations" title="Perm
 T00 ERR ...     14      0   +1.0904272018
 T00 ERR ...     15      0   +1.0921195649
 T00 ERR ...     16      0   +1.7121083820
-T00 ERR ... 2023-8-25 5:25:18 Electric Dipole is[e*bohr]:
+T00 ERR ... 2023-9-1 5:23:6 Electric Dipole is[e*bohr]:
                  dx=0.0194153826546
                  dy=0.0353605995109
                  dz=-0.0143024467086
 T00 ERR ... Writing result to temp.orb
-T00 ERR ... 2023-8-25 5:25:18 DFT calculation took 2.771622959 seconds.
-T00 ERR ... 2023-8-25 5:25:18 RPA level range [0:16]
-T00 ERR ... 2023-8-25 5:25:18 GW  level range [0:16]
-T00 ERR ... 2023-8-25 5:25:18 BSE level range occ[0:4]  virt[5:16]
+T00 ERR ... 2023-9-1 5:23:6 DFT calculation took 2.628152462 seconds.
+T00 ERR ... 2023-9-1 5:23:6 RPA level range [0:16]
+T00 ERR ... 2023-9-1 5:23:6 GW  level range [0:16]
+T00 ERR ... 2023-9-1 5:23:6 BSE level range occ[0:4]  virt[5:16]
 T00 ERR ...  BSE type: full
-T00 ERR ... 2023-8-25 5:25:18 BSE Hamiltonian has size 120x120
+T00 ERR ... 2023-9-1 5:23:6 BSE Hamiltonian has size 120x120
 T00 ERR ...  BSE without Hqp offdiagonal elements
 T00 ERR ...  Running GW as: G0W0
 T00 ERR ...  qp_sc_limit [Hartree]: 1e-05
@@ -17931,26 +17931,26 @@ <h2>QMMM calculations<a class="headerlink" href="#QMMM-calculations" title="Perm
 T00 ERR ...  QP solver: grid
 T00 ERR ...  QP grid steps: 1001
 T00 ERR ...  QP grid spacing: 0.001
-T00 ERR ... 2023-8-25 5:25:18 Using 2 threads
-T00 ERR ... 2023-8-25 5:25:18 Using native Eigen implementation, no BLAS overload
-T00 ERR ... 2023-8-25 5:25:18 Molecule Coordinates [A]
+T00 ERR ... 2023-9-1 5:23:6 Using 2 threads
+T00 ERR ... 2023-9-1 5:23:6 Using native Eigen implementation, no BLAS overload
+T00 ERR ... 2023-9-1 5:23:6 Molecule Coordinates [A]
 T00 ERR ...     0    C   30.3000 1.2704 5.5205
 T00 ERR ...     1    H   31.2392 1.4802 6.0301
 T00 ERR ...     2    H   30.4910 0.6554 4.6433
 T00 ERR ...     3    H   29.8500 2.2100 5.2100
 T00 ERR ...     4    H   29.6200 0.7500 6.2000
-T00 ERR ... 2023-8-25 5:25:18 DFT data was created by xtp
-T00 ERR ... 2023-8-25 5:25:18 Loaded DFT Basis Set 3-21G
-T00 ERR ... 2023-8-25 5:25:18 Filled DFT Basis of size 17
-T00 ERR ... 2023-8-25 5:25:18 Loaded Auxbasis Set aux-def2-svp
-T00 ERR ... 2023-8-25 5:25:18 Filled Auxbasis of size 104
-T00 ERR ... 2023-8-25 5:25:18 Calculating Mmn_beta (3-center-repulsion x orbitals)
-T00 ERR ... 2023-8-25 5:25:18 Calculated Mmn_beta (3-center-repulsion x orbitals)
-T00 ERR ... 2023-8-25 5:25:18 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH
-T00 ERR ... 2023-8-25 5:25:18 Set hybrid exchange factor: 0.25
-T00 ERR ... 2023-8-25 5:25:18 Calculated exchange-correlation expectation values
-T00 ERR ... 2023-8-25 5:25:18 Calculated Hartree exchange contribution
-T00 ERR ... 2023-8-25 5:25:18 Scissor shifting DFT energies by: 0 Hrt
+T00 ERR ... 2023-9-1 5:23:6 DFT data was created by xtp
+T00 ERR ... 2023-9-1 5:23:6 Loaded DFT Basis Set 3-21G
+T00 ERR ... 2023-9-1 5:23:6 Filled DFT Basis of size 17
+T00 ERR ... 2023-9-1 5:23:6 Loaded Auxbasis Set aux-def2-svp
+T00 ERR ... 2023-9-1 5:23:6 Filled Auxbasis of size 104
+T00 ERR ... 2023-9-1 5:23:6 Calculating Mmn_beta (3-center-repulsion x orbitals)
+T00 ERR ... 2023-9-1 5:23:6 Calculated Mmn_beta (3-center-repulsion x orbitals)
+T00 ERR ... 2023-9-1 5:23:6 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH
+T00 ERR ... 2023-9-1 5:23:6 Set hybrid exchange factor: 0.25
+T00 ERR ... 2023-9-1 5:23:6 Calculated exchange-correlation expectation values
+T00 ERR ... 2023-9-1 5:23:6 Calculated Hartree exchange contribution
+T00 ERR ... 2023-9-1 5:23:6 Scissor shifting DFT energies by: 0 Hrt
 T00 ERR ...   ====== Perturbative quasiparticle energies (Hartree) ======
 T00 ERR ...    DeltaHLGap = +0.215514 Hartree
 T00 ERR ...   Level =    0 DFT = -10.1479 VXC = -1.7031 S-X = -2.6689 S-C = +0.5631 GWA = -10.5506
@@ -17970,8 +17970,8 @@ <h2>QMMM calculations<a class="headerlink" href="#QMMM-calculations" title="Perm
 T00 ERR ...   Level =   14 DFT = +1.0904 VXC = -0.3953 S-X = -0.1271 S-C = -0.1730 GWA = +1.1857
 T00 ERR ...   Level =   15 DFT = +1.0921 VXC = -0.3946 S-X = -0.1268 S-C = -0.1726 GWA = +1.1873
 T00 ERR ...   Level =   16 DFT = +1.7121 VXC = -0.3559 S-X = -0.1045 S-C = -0.0297 GWA = +1.9338
-T00 ERR ... 2023-8-25 5:25:18 Calculated offdiagonal part of Sigma
-T00 ERR ... 2023-8-25 5:25:18 Full quasiparticle Hamiltonian
+T00 ERR ... 2023-9-1 5:23:6 Calculated offdiagonal part of Sigma
+T00 ERR ... 2023-9-1 5:23:6 Full quasiparticle Hamiltonian
 T00 ERR ...   ====== Diagonalized quasiparticle energies (Hartree) ======
 T00 ERR ...   Level =    0 PQP = -10.550598 DQP = -10.550783
 T00 ERR ...   Level =    1 PQP = -0.824112 DQP = -0.824556
@@ -17990,23 +17990,23 @@ <h2>QMMM calculations<a class="headerlink" href="#QMMM-calculations" title="Perm
 T00 ERR ...   Level =   14 PQP = +1.185718 DQP = +1.191513
 T00 ERR ...   Level =   15 PQP = +1.187298 DQP = +1.289817
 T00 ERR ...   Level =   16 PQP = +1.933789 DQP = +1.947619
-T00 ERR ... 2023-8-25 5:25:18 Diagonalized QP Hamiltonian
-T00 ERR ... 2023-8-25 5:25:18 GW calculation took 0.203650808 seconds.
-T00 ERR ... 2023-8-25 5:25:18 Setup Full triplet hamiltonian
-T00 ERR ... 2023-8-25 5:25:18 Davidson Solver using 2 threads.
-T00 ERR ... 2023-8-25 5:25:18 Tolerance : 0.0001
-T00 ERR ... 2023-8-25 5:25:18 DPR Correction
-T00 ERR ... 2023-8-25 5:25:18 Matrix size : 120x120
-T00 ERR ... 2023-8-25 5:25:18 iter      Search Space    Norm
-T00 ERR ... 2023-8-25 5:25:18    0           20          1.28e-01         0.00% converged
-T00 ERR ... 2023-8-25 5:25:18    1           35          1.41e-02         0.00% converged
-T00 ERR ... 2023-8-25 5:25:18    2           50          8.59e-04        10.00% converged
-T00 ERR ... 2023-8-25 5:25:18    3           62          2.81e-05        100.00% converged
-T00 ERR ... 2023-8-25 5:25:18 Davidson converged after 3 iterations.
-T00 ERR ... 2023-8-25 5:25:18-----------------------------------
-T00 ERR ... 2023-8-25 5:25:18- Davidson ran for 0.011678184secs.
-T00 ERR ... 2023-8-25 5:25:18-----------------------------------
-T00 ERR ... 2023-8-25 5:25:18 Solved BSE for triplets
+T00 ERR ... 2023-9-1 5:23:6 Diagonalized QP Hamiltonian
+T00 ERR ... 2023-9-1 5:23:6 GW calculation took 0.18869177 seconds.
+T00 ERR ... 2023-9-1 5:23:6 Setup Full triplet hamiltonian
+T00 ERR ... 2023-9-1 5:23:6 Davidson Solver using 2 threads.
+T00 ERR ... 2023-9-1 5:23:6 Tolerance : 0.0001
+T00 ERR ... 2023-9-1 5:23:6 DPR Correction
+T00 ERR ... 2023-9-1 5:23:6 Matrix size : 120x120
+T00 ERR ... 2023-9-1 5:23:6 iter        Search Space    Norm
+T00 ERR ... 2023-9-1 5:23:6    0           20    1.28e-01         0.00% converged
+T00 ERR ... 2023-9-1 5:23:6    1           35    1.41e-02         0.00% converged
+T00 ERR ... 2023-9-1 5:23:6    2           50    8.59e-04        10.00% converged
+T00 ERR ... 2023-9-1 5:23:6    3           62    2.81e-05        100.00% converged
+T00 ERR ... 2023-9-1 5:23:6 Davidson converged after 3 iterations.
+T00 ERR ... 2023-9-1 5:23:6-----------------------------------
+T00 ERR ... 2023-9-1 5:23:6- Davidson ran for 0.011565017secs.
+T00 ERR ... 2023-9-1 5:23:6-----------------------------------
+T00 ERR ... 2023-9-1 5:23:6 Solved BSE for triplets
 T00 ERR ...   ====== triplet energies (eV) ======
 T00 ERR ...   T =    1 Omega = +11.590322009246 eV  lamdba = +106.99 nm &lt;FT&gt; = +22.7896 &lt;K_d&gt; = -11.1994
 T00 ERR ...
@@ -18027,39 +18027,39 @@ <h2>QMMM calculations<a class="headerlink" href="#QMMM-calculations" title="Perm
 T00 ERR ...
 T00 ERR ...   T =    9 Omega = +14.226413303831 eV  lamdba = +87.16 nm &lt;FT&gt; = +22.8418 &lt;K_d&gt; = -8.6154
 T00 ERR ...
-T00 ERR ...   T =   10 Omega = +14.374769677449 eV  lamdba = +86.26 nm &lt;FT&gt; = +22.8661 &lt;K_d&gt; = -8.4913
+T00 ERR ...   T =   10 Omega = +14.374769677448 eV  lamdba = +86.26 nm &lt;FT&gt; = +22.8661 &lt;K_d&gt; = -8.4913
 T00 ERR ...            HOMO-2   -&gt; LUMO+2    : 56.0%
 T00 ERR ...
-T00 ERR ... 2023-8-25 5:25:18 Setup Full singlet hamiltonian
-T00 ERR ... 2023-8-25 5:25:18 Davidson Solver using 2 threads.
-T00 ERR ... 2023-8-25 5:25:18 Tolerance : 0.0001
-T00 ERR ... 2023-8-25 5:25:18 DPR Correction
-T00 ERR ... 2023-8-25 5:25:18 Matrix size : 120x120
-T00 ERR ... 2023-8-25 5:25:18 iter      Search Space    Norm
-T00 ERR ... 2023-8-25 5:25:18    0           20          1.28e-01         0.00% converged
-T00 ERR ... 2023-8-25 5:25:18    1           35          1.29e-02         0.00% converged
-T00 ERR ... 2023-8-25 5:25:18    2           50          9.32e-04        40.00% converged
-T00 ERR ... 2023-8-25 5:25:18    3           61          3.38e-05        100.00% converged
-T00 ERR ... 2023-8-25 5:25:18 Davidson converged after 3 iterations.
-T00 ERR ... 2023-8-25 5:25:18-----------------------------------
-T00 ERR ... 2023-8-25 5:25:18- Davidson ran for 0.013010105secs.
-T00 ERR ... 2023-8-25 5:25:18-----------------------------------
-T00 ERR ... 2023-8-25 5:25:18 Solved BSE for singlets
+T00 ERR ... 2023-9-1 5:23:6 Setup Full singlet hamiltonian
+T00 ERR ... 2023-9-1 5:23:6 Davidson Solver using 2 threads.
+T00 ERR ... 2023-9-1 5:23:6 Tolerance : 0.0001
+T00 ERR ... 2023-9-1 5:23:6 DPR Correction
+T00 ERR ... 2023-9-1 5:23:6 Matrix size : 120x120
+T00 ERR ... 2023-9-1 5:23:6 iter        Search Space    Norm
+T00 ERR ... 2023-9-1 5:23:6    0           20    1.28e-01         0.00% converged
+T00 ERR ... 2023-9-1 5:23:6    1           35    1.29e-02         0.00% converged
+T00 ERR ... 2023-9-1 5:23:6    2           50    9.32e-04        40.00% converged
+T00 ERR ... 2023-9-1 5:23:6    3           61    3.38e-05        100.00% converged
+T00 ERR ... 2023-9-1 5:23:6 Davidson converged after 3 iterations.
+T00 ERR ... 2023-9-1 5:23:6-----------------------------------
+T00 ERR ... 2023-9-1 5:23:6- Davidson ran for 0.012673218secs.
+T00 ERR ... 2023-9-1 5:23:6-----------------------------------
+T00 ERR ... 2023-9-1 5:23:6 Solved BSE for singlets
 T00 ERR ...   ====== singlet energies (eV) ======
-T00 ERR ...   S =    1 Omega = +13.838497169352 eV  lamdba = +89.61 nm &lt;FT&gt; = +21.2209 &lt;K_x&gt; = +0.9775 &lt;K_d&gt; = -8.3599
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.5303 dy = -0.4086 dz = +0.3397 |d|^2 = +0.5637 f = +0.1911
+T00 ERR ...   S =    1 Omega = +13.838497169351 eV  lamdba = +89.61 nm &lt;FT&gt; = +21.2209 &lt;K_x&gt; = +0.9775 &lt;K_d&gt; = -8.3599
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.5303 dy = +0.4086 dz = -0.3397 |d|^2 = +0.5637 f = +0.1911
 T00 ERR ...            HOMO-0   -&gt; LUMO+0    : 98.7%
 T00 ERR ...
 T00 ERR ...   S =    2 Omega = +13.899862166586 eV  lamdba = +89.21 nm &lt;FT&gt; = +21.2939 &lt;K_x&gt; = +1.0286 &lt;K_d&gt; = -8.4226
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1892 dy = -0.6258 dz = -0.4730 |d|^2 = +0.6511 f = +0.2217
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1892 dy = +0.6258 dz = +0.4730 |d|^2 = +0.6511 f = +0.2217
 T00 ERR ...            HOMO-1   -&gt; LUMO+0    : 97.0%
 T00 ERR ...
 T00 ERR ...   S =    3 Omega = +13.966254216114 eV  lamdba = +88.79 nm &lt;FT&gt; = +21.3574 &lt;K_x&gt; = +1.1861 &lt;K_d&gt; = -8.5772
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.6224 dy = -0.3193 dz = +0.6421 |d|^2 = +0.9016 f = +0.3085
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.6224 dy = +0.3193 dz = -0.6421 |d|^2 = +0.9016 f = +0.3085
 T00 ERR ...            HOMO-2   -&gt; LUMO+0    : 97.5%
 T00 ERR ...
 T00 ERR ...   S =    4 Omega = +14.551112061046 eV  lamdba = +85.22 nm &lt;FT&gt; = +22.7161 &lt;K_x&gt; = +0.3388 &lt;K_d&gt; = -8.5038
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1704 dy = +0.0704 dz = -0.0444 |d|^2 = +0.0360 f = +0.0128
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1704 dy = -0.0704 dz = +0.0444 |d|^2 = +0.0360 f = +0.0128
 T00 ERR ...            HOMO-0   -&gt; LUMO+1    : 77.0%
 T00 ERR ...
 T00 ERR ...   S =    5 Omega = +14.601148654678 eV  lamdba = +84.92 nm &lt;FT&gt; = +22.7821 &lt;K_x&gt; = +0.3234 &lt;K_d&gt; = -8.5043
@@ -18071,10 +18071,10 @@ <h2>QMMM calculations<a class="headerlink" href="#QMMM-calculations" title="Perm
 T00 ERR ...            HOMO-0   -&gt; LUMO+2    : 55.6%
 T00 ERR ...
 T00 ERR ...   S =    7 Omega = +14.990800317417 eV  lamdba = +82.72 nm &lt;FT&gt; = +22.8544 &lt;K_x&gt; = +0.7066 &lt;K_d&gt; = -8.5701
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0540 dy = -0.0879 dz = -0.0593 |d|^2 = +0.0142 f = +0.0052
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0540 dy = +0.0879 dz = +0.0593 |d|^2 = +0.0142 f = +0.0052
 T00 ERR ...
 T00 ERR ...   S =    8 Omega = +15.014814843202 eV  lamdba = +82.59 nm &lt;FT&gt; = +22.9069 &lt;K_x&gt; = +0.6670 &lt;K_d&gt; = -8.5590
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0177 dy = -0.0439 dz = +0.0303 |d|^2 = +0.0032 f = +0.0012
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0177 dy = +0.0439 dz = -0.0303 |d|^2 = +0.0032 f = +0.0012
 T00 ERR ...            HOMO-2   -&gt; LUMO+3    : 70.5%
 T00 ERR ...
 T00 ERR ...   S =    9 Omega = +15.998971128831 eV  lamdba = +77.50 nm &lt;FT&gt; = +23.1683 &lt;K_x&gt; = +2.1885 &lt;K_d&gt; = -9.3577
@@ -18084,24 +18084,24 @@ <h2>QMMM calculations<a class="headerlink" href="#QMMM-calculations" title="Perm
 T00 ERR ...   S =   10 Omega = +16.031818856019 eV  lamdba = +77.35 nm &lt;FT&gt; = +23.2251 &lt;K_x&gt; = +2.2798 &lt;K_d&gt; = -9.4731
 T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.4416 dy = +1.0821 dz = +0.8250 |d|^2 = +2.0467 f = +0.8039
 T00 ERR ...
-T00 ERR ... 2023-8-25 5:25:18 BSE calculation took 0.028288546 seconds.
-T00 ERR ... 2023-8-25 5:25:18 GWBSE calculation finished
+T00 ERR ... 2023-9-1 5:23:6 BSE calculation took 0.02782834 seconds.
+T00 ERR ... 2023-9-1 5:23:6 GWBSE calculation finished
 T00 ERR ... Next State is: s1
-T00 ERR ... 2023-8-25 5:25:18 Evaluating polarregion 1
-T00 ERR ... 2023-8-25 5:25:18 Evaluating interaction between polarregion 1 and qmregion 0
+T00 ERR ... 2023-9-1 5:23:6 Evaluating polarregion 1
+T00 ERR ... 2023-9-1 5:23:6 Evaluating interaction between polarregion 1 and qmregion 0
 T00 ERR ... Next State is: s1
-T00 ERR ... 2023-8-25 5:25:19 Evaluating interaction between polarregion 1 and staticregion 2
-T00 ERR ... 2023-8-25 5:25:19 Starting Solving for classical polarization with 1380 degrees of freedom.
-T00 ERR ... 2023-8-25 5:25:19 CG: #iterations: 0, estimated error: 1.32052616832e-05
+T00 ERR ... 2023-9-1 5:23:6 Evaluating interaction between polarregion 1 and staticregion 2
+T00 ERR ... 2023-9-1 5:23:6 Starting Solving for classical polarization with 1380 degrees of freedom.
+T00 ERR ... 2023-9-1 5:23:6 CG: #iterations: 0, estimated error: 1.32052616259e-05
 T00 ERR ...   Total static energy [hrt]= 0.0009102654542
 T00 ERR ...   Total polar energy [hrt]= 0.0008151697285
 T00 ERR ...  Total energy [hrt]= 0.001725435183
-T00 ERR ... 2023-8-25 5:25:19 Evaluating staticregion 2
-T00 ERR ... 2023-8-25 5:25:19 Writing checkpoint to checkpoint_iter_13.hdf5
-T00 ERR ...  Region:qmregion 0 is converged deltaE=8.250861612e-07 RMS Dmat=6.674983912e-06 MaxDmat=3.834895706e-05
-T00 ERR ... 2023-8-25 5:25:19 Region:polarregion 1 is converged deltaE=8.901880316e-08
-T00 ERR ... 2023-8-25 5:25:19 --Total Energy all regions -39.72067327
-T00 ERR ... 2023-8-25 5:25:19 Job converged after 13 iterations.
+T00 ERR ... 2023-9-1 5:23:6 Evaluating staticregion 2
+T00 ERR ... 2023-9-1 5:23:6 Writing checkpoint to checkpoint_iter_13.hdf5
+T00 ERR ...  Region:qmregion 0 is converged deltaE=8.250862109e-07 RMS Dmat=6.674983913e-06 MaxDmat=3.834895702e-05
+T00 ERR ... 2023-9-1 5:23:7 Region:polarregion 1 is converged deltaE=8.901880378e-08
+T00 ERR ... 2023-9-1 5:23:7 --Total Energy all regions -39.72067327
+T00 ERR ... 2023-9-1 5:23:7 Job converged after 13 iterations.
 T00 ERR ... Next State is: s1
 T00 ERR ... Reporting job results
 
diff --git a/xtp-tutorials/QMMM_GROMACS.ipynb b/xtp-tutorials/QMMM_GROMACS.ipynb
index e9d2f9a44..fd52efb3d 100644
--- a/xtp-tutorials/QMMM_GROMACS.ipynb
+++ b/xtp-tutorials/QMMM_GROMACS.ipynb
@@ -43,10 +43,10 @@
    "execution_count": 1,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2023-08-25T05:23:33.804067Z",
-     "iopub.status.busy": "2023-08-25T05:23:33.803843Z",
-     "iopub.status.idle": "2023-08-25T05:23:33.939821Z",
-     "shell.execute_reply": "2023-08-25T05:23:33.938828Z"
+     "iopub.execute_input": "2023-09-01T05:21:22.168358Z",
+     "iopub.status.busy": "2023-09-01T05:21:22.168155Z",
+     "iopub.status.idle": "2023-09-01T05:21:22.300956Z",
+     "shell.execute_reply": "2023-09-01T05:21:22.300071Z"
     }
    },
    "outputs": [
@@ -60,7 +60,7 @@
       "\r\n",
       "please submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_tools, version 2023-rc.2-dev gitid: 4645704 (compiled Aug 25 2023, 05:20:12)\r\n",
+      "xtp_tools, version 2023-rc.2-dev gitid: 4645704 (compiled Sep  1 2023, 05:18:03)\r\n",
       "\r\n",
       "Runs excitation/charge transport tools\r\n",
       "\r\n",
@@ -116,10 +116,10 @@
    "execution_count": 2,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2023-08-25T05:23:33.944538Z",
-     "iopub.status.busy": "2023-08-25T05:23:33.944308Z",
-     "iopub.status.idle": "2023-08-25T05:23:34.058480Z",
-     "shell.execute_reply": "2023-08-25T05:23:34.057408Z"
+     "iopub.execute_input": "2023-09-01T05:21:22.305387Z",
+     "iopub.status.busy": "2023-09-01T05:21:22.304928Z",
+     "iopub.status.idle": "2023-09-01T05:21:22.418294Z",
+     "shell.execute_reply": "2023-09-01T05:21:22.417500Z"
     }
    },
    "outputs": [],
@@ -146,10 +146,10 @@
    "execution_count": 3,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2023-08-25T05:23:34.063261Z",
-     "iopub.status.busy": "2023-08-25T05:23:34.062859Z",
-     "iopub.status.idle": "2023-08-25T05:23:35.530122Z",
-     "shell.execute_reply": "2023-08-25T05:23:35.529321Z"
+     "iopub.execute_input": "2023-09-01T05:21:22.422298Z",
+     "iopub.status.busy": "2023-09-01T05:21:22.421842Z",
+     "iopub.status.idle": "2023-09-01T05:21:23.885730Z",
+     "shell.execute_reply": "2023-09-01T05:21:23.885036Z"
     }
    },
    "outputs": [
@@ -163,7 +163,7 @@
       "\r\n",
       "please submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_map, version 2023-rc.2-dev gitid: 4645704 (compiled Aug 25 2023, 05:20:12)\r\n",
+      "xtp_map, version 2023-rc.2-dev gitid: 4645704 (compiled Sep  1 2023, 05:18:03)\r\n",
       "\r\n",
       "Reading file MD_FILES/topol.tpr, VERSION 5.1.1 (single precision)\r\n",
       "Note: file tpx version 103, software tpx version 116\r\n",
@@ -11200,10 +11200,10 @@
    "execution_count": 4,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2023-08-25T05:23:35.534892Z",
-     "iopub.status.busy": "2023-08-25T05:23:35.534514Z",
-     "iopub.status.idle": "2023-08-25T05:23:36.876960Z",
-     "shell.execute_reply": "2023-08-25T05:23:36.876143Z"
+     "iopub.execute_input": "2023-09-01T05:21:23.889720Z",
+     "iopub.status.busy": "2023-09-01T05:21:23.889355Z",
+     "iopub.status.idle": "2023-09-01T05:21:25.192812Z",
+     "shell.execute_reply": "2023-09-01T05:21:25.192084Z"
     }
    },
    "outputs": [
@@ -11217,7 +11217,7 @@
       "\r\n",
       "please submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_run, version 2023-rc.2-dev gitid: 4645704 (compiled Aug 25 2023, 05:20:12)\r\n",
+      "xtp_run, version 2023-rc.2-dev gitid: 4645704 (compiled Sep  1 2023, 05:18:03)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... mapchecker\r\n",
@@ -11266,10 +11266,10 @@
    "execution_count": 5,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2023-08-25T05:23:36.881150Z",
-     "iopub.status.busy": "2023-08-25T05:23:36.880791Z",
-     "iopub.status.idle": "2023-08-25T05:23:39.346630Z",
-     "shell.execute_reply": "2023-08-25T05:23:39.345776Z"
+     "iopub.execute_input": "2023-09-01T05:21:25.197510Z",
+     "iopub.status.busy": "2023-09-01T05:21:25.197042Z",
+     "iopub.status.idle": "2023-09-01T05:21:27.651974Z",
+     "shell.execute_reply": "2023-09-01T05:21:27.651262Z"
     }
    },
    "outputs": [
@@ -11283,7 +11283,7 @@
       "\r\n",
       "please submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_run, version 2023-rc.2-dev gitid: 4645704 (compiled Aug 25 2023, 05:20:12)\r\n",
+      "xtp_run, version 2023-rc.2-dev gitid: 4645704 (compiled Sep  1 2023, 05:18:03)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... neighborlist\r\n",
@@ -11325,10 +11325,10 @@
    "execution_count": 6,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2023-08-25T05:23:39.351266Z",
-     "iopub.status.busy": "2023-08-25T05:23:39.350720Z",
-     "iopub.status.idle": "2023-08-25T05:23:40.962867Z",
-     "shell.execute_reply": "2023-08-25T05:23:40.962107Z"
+     "iopub.execute_input": "2023-09-01T05:21:27.657233Z",
+     "iopub.status.busy": "2023-09-01T05:21:27.655700Z",
+     "iopub.status.idle": "2023-09-01T05:21:29.816656Z",
+     "shell.execute_reply": "2023-09-01T05:21:29.815962Z"
     }
    },
    "outputs": [
@@ -11342,7 +11342,7 @@
       "\r\n",
       "please submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_run, version 2023-rc.2-dev gitid: 4645704 (compiled Aug 25 2023, 05:20:12)\r\n",
+      "xtp_run, version 2023-rc.2-dev gitid: 4645704 (compiled Sep  1 2023, 05:18:03)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... einternal\r\n",
@@ -11377,10 +11377,10 @@
    "execution_count": 7,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2023-08-25T05:23:40.967544Z",
-     "iopub.status.busy": "2023-08-25T05:23:40.966938Z",
-     "iopub.status.idle": "2023-08-25T05:23:42.064006Z",
-     "shell.execute_reply": "2023-08-25T05:23:42.063185Z"
+     "iopub.execute_input": "2023-09-01T05:21:29.820875Z",
+     "iopub.status.busy": "2023-09-01T05:21:29.820363Z",
+     "iopub.status.idle": "2023-09-01T05:21:30.908609Z",
+     "shell.execute_reply": "2023-09-01T05:21:30.907911Z"
     }
    },
    "outputs": [
@@ -11394,7 +11394,7 @@
       "\r\n",
       "please submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_parallel, version 2023-rc.2-dev gitid: 4645704 (compiled Aug 25 2023, 05:20:12)\r\n",
+      "xtp_parallel, version 2023-rc.2-dev gitid: 4645704 (compiled Sep  1 2023, 05:18:03)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... qmmm\r\n",
@@ -11461,10 +11461,10 @@
    "execution_count": 8,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2023-08-25T05:23:42.068909Z",
-     "iopub.status.busy": "2023-08-25T05:23:42.068648Z",
-     "iopub.status.idle": "2023-08-25T05:23:42.656801Z",
-     "shell.execute_reply": "2023-08-25T05:23:42.655827Z"
+     "iopub.execute_input": "2023-09-01T05:21:30.912765Z",
+     "iopub.status.busy": "2023-09-01T05:21:30.912299Z",
+     "iopub.status.idle": "2023-09-01T05:21:31.494349Z",
+     "shell.execute_reply": "2023-09-01T05:21:31.493570Z"
     }
    },
    "outputs": [],
@@ -11488,10 +11488,10 @@
    "execution_count": 9,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2023-08-25T05:23:42.662280Z",
-     "iopub.status.busy": "2023-08-25T05:23:42.661892Z",
-     "iopub.status.idle": "2023-08-25T05:23:46.965866Z",
-     "shell.execute_reply": "2023-08-25T05:23:46.965072Z"
+     "iopub.execute_input": "2023-09-01T05:21:31.499121Z",
+     "iopub.status.busy": "2023-09-01T05:21:31.498625Z",
+     "iopub.status.idle": "2023-09-01T05:21:36.338574Z",
+     "shell.execute_reply": "2023-09-01T05:21:36.337263Z"
     }
    },
    "outputs": [
@@ -11505,7 +11505,7 @@
       "\r\n",
       "please submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_parallel, version 2023-rc.2-dev gitid: 4645704 (compiled Aug 25 2023, 05:20:12)\r\n",
+      "xtp_parallel, version 2023-rc.2-dev gitid: 4645704 (compiled Sep  1 2023, 05:18:03)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... qmmm\r\n",
@@ -11528,18 +11528,18 @@
       "T00 ERR ...  Regions created\r\n",
       "T00 ERR ... Id: 0 type: polarregion size: 17 charge[e]= -9.29812e-16\r\n",
       "T00 ERR ... Id: 1 type: staticregion size: 254 charge[e]= -1.4086e-14\r\n",
-      "T00 ERR ... 2023-8-25 5:23:44 Writing jobtopology to MMMM/frame_0/job_0_Methane_0:n/regions.pdb\r\n",
-      "T00 ERR ... 2023-8-25 5:23:44 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n",
-      "T00 ERR ... 2023-8-25 5:23:44 --Inter Region SCF Iteration 1 of 1\r\n",
-      "T00 ERR ... 2023-8-25 5:23:44 Evaluating polarregion 0\r\n",
-      "T00 ERR ... 2023-8-25 5:23:44 Evaluating interaction between polarregion 0 and staticregion 1\r\n",
-      "T00 ERR ... 2023-8-25 5:23:44 Starting Solving for classical polarization with 255 degrees of freedom.\r\n",
-      "T00 ERR ... 2023-8-25 5:23:44 CG: #iterations: 6, estimated error: 1.68317e-05\r\n",
+      "T00 ERR ... 2023-9-1 5:21:32 Writing jobtopology to MMMM/frame_0/job_0_Methane_0:n/regions.pdb\r\n",
+      "T00 ERR ... 2023-9-1 5:21:32 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n",
+      "T00 ERR ... 2023-9-1 5:21:32 --Inter Region SCF Iteration 1 of 1\r\n",
+      "T00 ERR ... 2023-9-1 5:21:32 Evaluating polarregion 0\r\n",
+      "T00 ERR ... 2023-9-1 5:21:32 Evaluating interaction between polarregion 0 and staticregion 1\r\n",
+      "T00 ERR ... 2023-9-1 5:21:32 Starting Solving for classical polarization with 255 degrees of freedom.\r\n",
+      "T00 ERR ... 2023-9-1 5:21:32 CG: #iterations: 6, estimated error: 1.68317e-05\r\n",
       "T00 ERR ...   Total static energy [hrt]= 8.121948104e-05\r\n",
       "T00 ERR ...   Total polar energy [hrt]= -0.0001235439304\r\n",
       "T00 ERR ...  Total energy [hrt]= -4.232444934e-05\r\n",
-      "T00 ERR ... 2023-8-25 5:23:44 Evaluating staticregion 1\r\n",
-      "T00 ERR ... 2023-8-25 5:23:44 Writing checkpoint to checkpoint_iter_1.hdf5\r\n",
+      "T00 ERR ... 2023-9-1 5:21:32 Evaluating staticregion 1\r\n",
+      "T00 ERR ... 2023-9-1 5:21:32 Writing checkpoint to checkpoint_iter_1.hdf5\r\n",
       "T00 ERR ... Reporting job results\r\n",
       "\r\n",
       "T00 ERR ... Requesting next job\r\n",
@@ -11547,18 +11547,18 @@
       "T00 ERR ...  Regions created\r\n",
       "T00 ERR ... Id: 0 type: polarregion size: 17 charge[e]= -1\r\n",
       "T00 ERR ... Id: 1 type: staticregion size: 254 charge[e]= -1.408595462e-14\r\n",
-      "T00 ERR ... 2023-8-25 5:23:44 Writing jobtopology to MMMM/frame_0/job_1_Methane_0:e/regions.pdb\r\n",
-      "T00 ERR ... 2023-8-25 5:23:44 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n",
-      "T00 ERR ... 2023-8-25 5:23:44 --Inter Region SCF Iteration 1 of 1\r\n",
-      "T00 ERR ... 2023-8-25 5:23:44 Evaluating polarregion 0\r\n",
-      "T00 ERR ... 2023-8-25 5:23:44 Evaluating interaction between polarregion 0 and staticregion 1\r\n",
-      "T00 ERR ... 2023-8-25 5:23:44 Starting Solving for classical polarization with 255 degrees of freedom.\r\n",
-      "T00 ERR ... 2023-8-25 5:23:44 CG: #iterations: 25, estimated error: 3.559102803e-05\r\n",
+      "T00 ERR ... 2023-9-1 5:21:33 Writing jobtopology to MMMM/frame_0/job_1_Methane_0:e/regions.pdb\r\n",
+      "T00 ERR ... 2023-9-1 5:21:33 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n",
+      "T00 ERR ... 2023-9-1 5:21:33 --Inter Region SCF Iteration 1 of 1\r\n",
+      "T00 ERR ... 2023-9-1 5:21:33 Evaluating polarregion 0\r\n",
+      "T00 ERR ... 2023-9-1 5:21:33 Evaluating interaction between polarregion 0 and staticregion 1\r\n",
+      "T00 ERR ... 2023-9-1 5:21:33 Starting Solving for classical polarization with 255 degrees of freedom.\r\n",
+      "T00 ERR ... 2023-9-1 5:21:33 CG: #iterations: 25, estimated error: 3.560962905e-05\r\n",
       "T00 ERR ...   Total static energy [hrt]= -0.0009055590147\r\n",
       "T00 ERR ...   Total polar energy [hrt]= -0.03058901388\r\n",
       "T00 ERR ...  Total energy [hrt]= -0.0314945729\r\n",
-      "T00 ERR ... 2023-8-25 5:23:44 Evaluating staticregion 1\r\n",
-      "T00 ERR ... 2023-8-25 5:23:44 Writing checkpoint to checkpoint_iter_1.hdf5\r\n",
+      "T00 ERR ... 2023-9-1 5:21:33 Evaluating staticregion 1\r\n",
+      "T00 ERR ... 2023-9-1 5:21:33 Writing checkpoint to checkpoint_iter_1.hdf5\r\n",
       "T00 ERR ... Reporting job results\r\n",
       "\r\n",
       "T00 ERR ... Requesting next job\r\n",
@@ -11566,18 +11566,18 @@
       "T00 ERR ...  Regions created\r\n",
       "T00 ERR ... Id: 0 type: polarregion size: 17 charge[e]= 1\r\n",
       "T00 ERR ... Id: 1 type: staticregion size: 254 charge[e]= -1.408595462e-14\r\n",
-      "T00 ERR ... 2023-8-25 5:23:44 Writing jobtopology to MMMM/frame_0/job_2_Methane_0:h/regions.pdb\r\n",
-      "T00 ERR ... 2023-8-25 5:23:44 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n",
-      "T00 ERR ... 2023-8-25 5:23:44 --Inter Region SCF Iteration 1 of 1\r\n",
-      "T00 ERR ... 2023-8-25 5:23:44 Evaluating polarregion 0\r\n",
-      "T00 ERR ... 2023-8-25 5:23:44 Evaluating interaction between polarregion 0 and staticregion 1\r\n",
-      "T00 ERR ... 2023-8-25 5:23:44 Starting Solving for classical polarization with 255 degrees of freedom.\r\n",
-      "T00 ERR ... 2023-8-25 5:23:44 CG: #iterations: 6, estimated error: 1.527283514e-05\r\n",
+      "T00 ERR ... 2023-9-1 5:21:33 Writing jobtopology to MMMM/frame_0/job_2_Methane_0:h/regions.pdb\r\n",
+      "T00 ERR ... 2023-9-1 5:21:33 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n",
+      "T00 ERR ... 2023-9-1 5:21:33 --Inter Region SCF Iteration 1 of 1\r\n",
+      "T00 ERR ... 2023-9-1 5:21:33 Evaluating polarregion 0\r\n",
+      "T00 ERR ... 2023-9-1 5:21:33 Evaluating interaction between polarregion 0 and staticregion 1\r\n",
+      "T00 ERR ... 2023-9-1 5:21:33 Starting Solving for classical polarization with 255 degrees of freedom.\r\n",
+      "T00 ERR ... 2023-9-1 5:21:33 CG: #iterations: 6, estimated error: 1.527283514e-05\r\n",
       "T00 ERR ...   Total static energy [hrt]= 0.001994038371\r\n",
       "T00 ERR ...   Total polar energy [hrt]= -0.02768723937\r\n",
       "T00 ERR ...  Total energy [hrt]= -0.025693201\r\n",
-      "T00 ERR ... 2023-8-25 5:23:44 Evaluating staticregion 1\r\n",
-      "T00 ERR ... 2023-8-25 5:23:44 Writing checkpoint to checkpoint_iter_1.hdf5\r\n",
+      "T00 ERR ... 2023-9-1 5:21:33 Evaluating staticregion 1\r\n",
+      "T00 ERR ... 2023-9-1 5:21:33 Writing checkpoint to checkpoint_iter_1.hdf5\r\n",
       "T00 ERR ... Reporting job results\r\n",
       "\r\n",
       "T00 ERR ... Requesting next job\r\n",
@@ -11585,18 +11585,18 @@
       "T00 ERR ...  Regions created\r\n",
       "T00 ERR ... Id: 0 type: polarregion size: 17 charge[e]= -7.632783294e-16\r\n",
       "T00 ERR ... Id: 1 type: staticregion size: 254 charge[e]= -1.408595462e-14\r\n",
-      "T00 ERR ... 2023-8-25 5:23:44 Writing jobtopology to MMMM/frame_0/job_3_Methane_0:s1/regions.pdb\r\n",
-      "T00 ERR ... 2023-8-25 5:23:44 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n",
-      "T00 ERR ... 2023-8-25 5:23:44 --Inter Region SCF Iteration 1 of 1\r\n",
-      "T00 ERR ... 2023-8-25 5:23:44 Evaluating polarregion 0\r\n",
-      "T00 ERR ... 2023-8-25 5:23:44 Evaluating interaction between polarregion 0 and staticregion 1\r\n",
-      "T00 ERR ... 2023-8-25 5:23:44 Starting Solving for classical polarization with 255 degrees of freedom.\r\n",
-      "T00 ERR ... 2023-8-25 5:23:44 CG: #iterations: 6, estimated error: 2.170495882e-05\r\n",
+      "T00 ERR ... 2023-9-1 5:21:33 Writing jobtopology to MMMM/frame_0/job_3_Methane_0:s1/regions.pdb\r\n",
+      "T00 ERR ... 2023-9-1 5:21:33 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n",
+      "T00 ERR ... 2023-9-1 5:21:33 --Inter Region SCF Iteration 1 of 1\r\n",
+      "T00 ERR ... 2023-9-1 5:21:33 Evaluating polarregion 0\r\n",
+      "T00 ERR ... 2023-9-1 5:21:33 Evaluating interaction between polarregion 0 and staticregion 1\r\n",
+      "T00 ERR ... 2023-9-1 5:21:33 Starting Solving for classical polarization with 255 degrees of freedom.\r\n",
+      "T00 ERR ... 2023-9-1 5:21:33 CG: #iterations: 6, estimated error: 2.170495882e-05\r\n",
       "T00 ERR ...   Total static energy [hrt]= 0.0002401293715\r\n",
       "T00 ERR ...   Total polar energy [hrt]= -0.0004782854373\r\n",
       "T00 ERR ...  Total energy [hrt]= -0.0002381560658\r\n",
-      "T00 ERR ... 2023-8-25 5:23:44 Evaluating staticregion 1\r\n",
-      "T00 ERR ... 2023-8-25 5:23:44 Writing checkpoint to checkpoint_iter_1.hdf5\r\n",
+      "T00 ERR ... 2023-9-1 5:21:33 Evaluating staticregion 1\r\n",
+      "T00 ERR ... 2023-9-1 5:21:33 Writing checkpoint to checkpoint_iter_1.hdf5\r\n",
       "T00 ERR ... Reporting job results\r\n",
       "\r\n",
       "T00 ERR ... Requesting next job\r\n",
@@ -11611,7 +11611,7 @@
       "\r\n",
       "please submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_parallel, version 2023-rc.2-dev gitid: 4645704 (compiled Aug 25 2023, 05:20:12)\r\n",
+      "xtp_parallel, version 2023-rc.2-dev gitid: 4645704 (compiled Sep  1 2023, 05:18:03)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... qmmm\r\n",
@@ -11654,10 +11654,10 @@
    "execution_count": 10,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2023-08-25T05:23:46.970664Z",
-     "iopub.status.busy": "2023-08-25T05:23:46.970103Z",
-     "iopub.status.idle": "2023-08-25T05:23:48.152029Z",
-     "shell.execute_reply": "2023-08-25T05:23:48.151237Z"
+     "iopub.execute_input": "2023-09-01T05:21:36.343209Z",
+     "iopub.status.busy": "2023-09-01T05:21:36.342697Z",
+     "iopub.status.idle": "2023-09-01T05:21:37.523534Z",
+     "shell.execute_reply": "2023-09-01T05:21:37.522634Z"
     }
    },
    "outputs": [
@@ -11671,7 +11671,7 @@
       "\r\n",
       "please submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_run, version 2023-rc.2-dev gitid: 4645704 (compiled Aug 25 2023, 05:20:12)\r\n",
+      "xtp_run, version 2023-rc.2-dev gitid: 4645704 (compiled Sep  1 2023, 05:18:03)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... eanalyze\r\n",
@@ -11709,10 +11709,10 @@
    "execution_count": 11,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2023-08-25T05:23:48.157024Z",
-     "iopub.status.busy": "2023-08-25T05:23:48.156546Z",
-     "iopub.status.idle": "2023-08-25T05:23:48.270148Z",
-     "shell.execute_reply": "2023-08-25T05:23:48.269347Z"
+     "iopub.execute_input": "2023-09-01T05:21:37.527438Z",
+     "iopub.status.busy": "2023-09-01T05:21:37.527034Z",
+     "iopub.status.idle": "2023-09-01T05:21:37.639707Z",
+     "shell.execute_reply": "2023-09-01T05:21:37.638998Z"
     }
    },
    "outputs": [
@@ -11746,10 +11746,10 @@
    "execution_count": 12,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2023-08-25T05:23:48.274641Z",
-     "iopub.status.busy": "2023-08-25T05:23:48.274101Z",
-     "iopub.status.idle": "2023-08-25T05:23:48.387456Z",
-     "shell.execute_reply": "2023-08-25T05:23:48.386636Z"
+     "iopub.execute_input": "2023-09-01T05:21:37.643471Z",
+     "iopub.status.busy": "2023-09-01T05:21:37.643154Z",
+     "iopub.status.idle": "2023-09-01T05:21:37.755782Z",
+     "shell.execute_reply": "2023-09-01T05:21:37.755073Z"
     }
    },
    "outputs": [
@@ -11802,10 +11802,10 @@
    "execution_count": 13,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2023-08-25T05:23:48.393007Z",
-     "iopub.status.busy": "2023-08-25T05:23:48.392374Z",
-     "iopub.status.idle": "2023-08-25T05:23:49.699763Z",
-     "shell.execute_reply": "2023-08-25T05:23:49.698737Z"
+     "iopub.execute_input": "2023-09-01T05:21:37.763323Z",
+     "iopub.status.busy": "2023-09-01T05:21:37.763070Z",
+     "iopub.status.idle": "2023-09-01T05:21:39.049721Z",
+     "shell.execute_reply": "2023-09-01T05:21:39.048723Z"
     }
    },
    "outputs": [
@@ -11819,7 +11819,7 @@
       "\r\n",
       "please submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_parallel, version 2023-rc.2-dev gitid: 4645704 (compiled Aug 25 2023, 05:20:12)\r\n",
+      "xtp_parallel, version 2023-rc.2-dev gitid: 4645704 (compiled Sep  1 2023, 05:18:03)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... eqm\r\n",
@@ -11857,10 +11857,10 @@
    "execution_count": 14,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2023-08-25T05:23:49.704126Z",
-     "iopub.status.busy": "2023-08-25T05:23:49.703564Z",
-     "iopub.status.idle": "2023-08-25T05:23:58.933707Z",
-     "shell.execute_reply": "2023-08-25T05:23:58.932923Z"
+     "iopub.execute_input": "2023-09-01T05:21:39.053671Z",
+     "iopub.status.busy": "2023-09-01T05:21:39.053217Z",
+     "iopub.status.idle": "2023-09-01T05:21:48.328759Z",
+     "shell.execute_reply": "2023-09-01T05:21:48.328069Z"
     }
    },
    "outputs": [
@@ -11874,7 +11874,7 @@
       "\r\n",
       "please submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_parallel, version 2023-rc.2-dev gitid: 4645704 (compiled Aug 25 2023, 05:20:12)\r\n",
+      "xtp_parallel, version 2023-rc.2-dev gitid: 4645704 (compiled Sep  1 2023, 05:18:03)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... eqm\r\n",
@@ -11894,7 +11894,7 @@
       "T00 ERR ... Requesting next job\r\n",
       "T00 ERR ... Assign jobs from stack\r\n",
       "T00 ERR ... Next job: ID = 0=> [ 0%] \r\n",
-      "T00 ERR ... 2023-8-25 5:23:50 Evaluating site 0\r\n",
+      "T00 ERR ... 2023-9-1 5:21:39 Evaluating site 0\r\n",
       "T00 ERR ... Running DFTadding at \r\n",
       " position\r\n",
       "adding at \r\n",
@@ -11903,25 +11903,25 @@
       "T00 ERR ... Running GWBSE\r\n",
       "T00 ERR ... Running ESPFIT\r\n",
       "T00 ERR ... ===== Running on 2 threads ===== \r\n",
-      "T00 ERR ... 2023-8-25 5:23:53 Calculated Densities at Numerical Grid, Number of electrons is 2.97136e-08\r\n",
-      "T00 ERR ... 2023-8-25 5:23:53 Calculating ESP at CHELPG grid points\r\n",
-      "T00 ERR ... 2023-8-25 5:23:54 Netcharge constrained to 0\r\n",
-      "T00 ERR ...  Sum of fitted charges: -6.93889e-17\r\n",
+      "T00 ERR ... 2023-9-1 5:21:42 Calculated Densities at Numerical Grid, Number of electrons is -2.97136e-08\r\n",
+      "T00 ERR ... 2023-9-1 5:21:42 Calculating ESP at CHELPG grid points\r\n",
+      "T00 ERR ... 2023-9-1 5:21:43 Netcharge constrained to 0\r\n",
+      "T00 ERR ...  Sum of fitted charges: 5.55112e-17\r\n",
       "T00 ERR ...  RMSE of fit:  0.00116442\r\n",
       "T00 ERR ...  RRMSE of fit: 0.0678743\r\n",
       "T00 ERR ... El Dipole from fitted charges [e*bohr]:\r\n",
-      "\t\t dx = -0.4968 dy = +0.5157 dz = -0.4030 |d|^2 = +0.6752\r\n",
+      "\t\t dx = +0.4968 dy = -0.5157 dz = +0.4030 |d|^2 = +0.6752\r\n",
       "T00 ERR ... El Dipole from exact qm density [e*bohr]:\r\n",
-      "\t\t dx = -0.5077 dy = +0.5280 dz = -0.4125 |d|^2 = +0.7067\r\n",
+      "\t\t dx = +0.5077 dy = -0.5280 dz = +0.4125 |d|^2 = +0.7067\r\n",
       "T00 ERR ... Written charges to MP_FILES/frame_0/n2s1/Methane_0_n2s1.mps\r\n",
-      "T00 ERR ... 2023-8-25 5:23:54 Finished evaluating site 0\r\n",
+      "T00 ERR ... 2023-9-1 5:21:43 Finished evaluating site 0\r\n",
       "T00 ERR ... Saving data to molecule_0.orb\r\n",
       "T00 ERR ... Reporting job results\r\n",
       "\r\n",
       "T00 ERR ... Requesting next job\r\n",
       "T00 ERR ... Assign jobs from stack\r\n",
       "T00 ERR ... Next job: ID = 1\r\n",
-      "T00 ERR ... 2023-8-25 5:23:54 Evaluating site 1\r\n",
+      "T00 ERR ... 2023-9-1 5:21:44 Evaluating site 1\r\n",
       "T00 ERR ... Running DFTadding at \r\n",
       " position\r\n",
       "adding at \r\n",
@@ -11930,10 +11930,10 @@
       "T00 ERR ... Running GWBSE\r\n",
       "T00 ERR ... Running ESPFIT\r\n",
       "T00 ERR ... ===== Running on 2 threads ===== \r\n",
-      "T00 ERR ... 2023-8-25 5:23:57 Calculated Densities at Numerical Grid, Number of electrons is 2.24147e-08\r\n",
-      "T00 ERR ... 2023-8-25 5:23:57 Calculating ESP at CHELPG grid points\r\n",
-      "T00 ERR ... 2023-8-25 5:23:58 Netcharge constrained to 0\r\n",
-      "T00 ERR ...  Sum of fitted charges: -1.11022e-16\r\n",
+      "T00 ERR ... 2023-9-1 5:21:47 Calculated Densities at Numerical Grid, Number of electrons is 2.24147e-08\r\n",
+      "T00 ERR ... 2023-9-1 5:21:47 Calculating ESP at CHELPG grid points\r\n",
+      "T00 ERR ... 2023-9-1 5:21:48 Netcharge constrained to 0\r\n",
+      "T00 ERR ...  Sum of fitted charges: -2.22045e-16\r\n",
       "T00 ERR ...  RMSE of fit:  0.00114403\r\n",
       "T00 ERR ...  RRMSE of fit: 0.0642009\r\n",
       "T00 ERR ... El Dipole from fitted charges [e*bohr]:\r\n",
@@ -11941,7 +11941,7 @@
       "T00 ERR ... El Dipole from exact qm density [e*bohr]:\r\n",
       "\t\t dx = -0.5741 dy = -0.1919 dz = -0.6258 |d|^2 = +0.7581\r\n",
       "T00 ERR ... Written charges to MP_FILES/frame_0/n2s1/Methane_1_n2s1.mps\r\n",
-      "T00 ERR ... 2023-8-25 5:23:58 Finished evaluating site 1\r\n",
+      "T00 ERR ... 2023-9-1 5:21:48 Finished evaluating site 1\r\n",
       "T00 ERR ... Saving data to molecule_1.orb\r\n",
       "T00 ERR ... Reporting job results\r\n",
       "\r\n",
@@ -11985,10 +11985,10 @@
    "execution_count": 15,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2023-08-25T05:23:58.938530Z",
-     "iopub.status.busy": "2023-08-25T05:23:58.938006Z",
-     "iopub.status.idle": "2023-08-25T05:23:59.051537Z",
-     "shell.execute_reply": "2023-08-25T05:23:59.050717Z"
+     "iopub.execute_input": "2023-09-01T05:21:48.333554Z",
+     "iopub.status.busy": "2023-09-01T05:21:48.333223Z",
+     "iopub.status.idle": "2023-09-01T05:21:48.445250Z",
+     "shell.execute_reply": "2023-09-01T05:21:48.444565Z"
     }
    },
    "outputs": [
@@ -12041,10 +12041,10 @@
    "execution_count": 16,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2023-08-25T05:23:59.055956Z",
-     "iopub.status.busy": "2023-08-25T05:23:59.055356Z",
-     "iopub.status.idle": "2023-08-25T05:24:00.203261Z",
-     "shell.execute_reply": "2023-08-25T05:24:00.202463Z"
+     "iopub.execute_input": "2023-09-01T05:21:48.449546Z",
+     "iopub.status.busy": "2023-09-01T05:21:48.449081Z",
+     "iopub.status.idle": "2023-09-01T05:21:49.605192Z",
+     "shell.execute_reply": "2023-09-01T05:21:49.604499Z"
     }
    },
    "outputs": [
@@ -12058,7 +12058,7 @@
       "\r\n",
       "please submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_parallel, version 2023-rc.2-dev gitid: 4645704 (compiled Aug 25 2023, 05:20:12)\r\n",
+      "xtp_parallel, version 2023-rc.2-dev gitid: 4645704 (compiled Sep  1 2023, 05:18:03)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... iqm\r\n",
@@ -12094,10 +12094,10 @@
    "execution_count": 17,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2023-08-25T05:24:00.207764Z",
-     "iopub.status.busy": "2023-08-25T05:24:00.207281Z",
-     "iopub.status.idle": "2023-08-25T05:24:00.465225Z",
-     "shell.execute_reply": "2023-08-25T05:24:00.464188Z"
+     "iopub.execute_input": "2023-09-01T05:21:49.610117Z",
+     "iopub.status.busy": "2023-09-01T05:21:49.609579Z",
+     "iopub.status.idle": "2023-09-01T05:21:49.860884Z",
+     "shell.execute_reply": "2023-09-01T05:21:49.859954Z"
     }
    },
    "outputs": [],
@@ -12118,10 +12118,10 @@
    "execution_count": 18,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2023-08-25T05:24:00.470325Z",
-     "iopub.status.busy": "2023-08-25T05:24:00.469695Z",
-     "iopub.status.idle": "2023-08-25T05:24:08.285677Z",
-     "shell.execute_reply": "2023-08-25T05:24:08.284895Z"
+     "iopub.execute_input": "2023-09-01T05:21:49.865355Z",
+     "iopub.status.busy": "2023-09-01T05:21:49.864887Z",
+     "iopub.status.idle": "2023-09-01T05:21:57.369544Z",
+     "shell.execute_reply": "2023-09-01T05:21:57.368872Z"
     }
    },
    "outputs": [
@@ -12135,7 +12135,7 @@
       "\r\n",
       "please submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_parallel, version 2023-rc.2-dev gitid: 4645704 (compiled Aug 25 2023, 05:20:12)\r\n",
+      "xtp_parallel, version 2023-rc.2-dev gitid: 4645704 (compiled Sep  1 2023, 05:18:03)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... iqm\r\n",
@@ -12155,7 +12155,7 @@
       "T00 ERR ... Requesting next job\r\n",
       "T00 ERR ... Assign jobs from stack\r\n",
       "T00 ERR ... Next job: ID = 0=> [ 0%] \r\n",
-      "T00 ERR ... 2023-8-25 5:24:2 Evaluating pair 0 [0:1] out of 21093\r\n",
+      "T00 ERR ... 2023-9-1 5:21:51 Evaluating pair 0 [0:1] out of 21093\r\n",
       "T00 ERR ... Running DFTadding at \r\n",
       " position\r\n",
       "adding at \r\n",
@@ -12168,7 +12168,7 @@
       "T00 ERR ... Done with electronic couplings\r\n",
       "T00 ERR ... Running GWBSE\r\n",
       "T00 ERR ... Running BSECoupling\r\n",
-      "T00 ERR ... 2023-8-25 5:24:6 Finished evaluating pair 0:1\r\n",
+      "T00 ERR ... 2023-9-1 5:21:55 Finished evaluating pair 0:1\r\n",
       "T00 ERR ... Orb file is not saved according to options \r\n",
       "T00 ERR ... Reporting job results\r\n",
       "\r\n",
@@ -12197,10 +12197,10 @@
    "execution_count": 19,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2023-08-25T05:24:08.290156Z",
-     "iopub.status.busy": "2023-08-25T05:24:08.289801Z",
-     "iopub.status.idle": "2023-08-25T05:24:10.176838Z",
-     "shell.execute_reply": "2023-08-25T05:24:10.176039Z"
+     "iopub.execute_input": "2023-09-01T05:21:57.374013Z",
+     "iopub.status.busy": "2023-09-01T05:21:57.373462Z",
+     "iopub.status.idle": "2023-09-01T05:21:59.788184Z",
+     "shell.execute_reply": "2023-09-01T05:21:59.787479Z"
     }
    },
    "outputs": [
@@ -12214,7 +12214,7 @@
       "\r\n",
       "please submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_parallel, version 2023-rc.2-dev gitid: 4645704 (compiled Aug 25 2023, 05:20:12)\r\n",
+      "xtp_parallel, version 2023-rc.2-dev gitid: 4645704 (compiled Sep  1 2023, 05:18:03)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... iqm\r\n",
@@ -12259,10 +12259,10 @@
    "execution_count": 20,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2023-08-25T05:24:10.181976Z",
-     "iopub.status.busy": "2023-08-25T05:24:10.181525Z",
-     "iopub.status.idle": "2023-08-25T05:24:11.338837Z",
-     "shell.execute_reply": "2023-08-25T05:24:11.338018Z"
+     "iopub.execute_input": "2023-09-01T05:21:59.792359Z",
+     "iopub.status.busy": "2023-09-01T05:21:59.791847Z",
+     "iopub.status.idle": "2023-09-01T05:22:00.941339Z",
+     "shell.execute_reply": "2023-09-01T05:22:00.940651Z"
     }
    },
    "outputs": [
@@ -12276,7 +12276,7 @@
       "\r\n",
       "please submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_parallel, version 2023-rc.2-dev gitid: 4645704 (compiled Aug 25 2023, 05:20:12)\r\n",
+      "xtp_parallel, version 2023-rc.2-dev gitid: 4645704 (compiled Sep  1 2023, 05:18:03)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... iexcitoncl\r\n",
@@ -12305,10 +12305,10 @@
    "execution_count": 21,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2023-08-25T05:24:11.342509Z",
-     "iopub.status.busy": "2023-08-25T05:24:11.342295Z",
-     "iopub.status.idle": "2023-08-25T05:24:11.455655Z",
-     "shell.execute_reply": "2023-08-25T05:24:11.454874Z"
+     "iopub.execute_input": "2023-09-01T05:22:00.945071Z",
+     "iopub.status.busy": "2023-09-01T05:22:00.944739Z",
+     "iopub.status.idle": "2023-09-01T05:22:01.058442Z",
+     "shell.execute_reply": "2023-09-01T05:22:01.057740Z"
     }
    },
    "outputs": [
@@ -12350,10 +12350,10 @@
    "execution_count": 22,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2023-08-25T05:24:11.460304Z",
-     "iopub.status.busy": "2023-08-25T05:24:11.459843Z",
-     "iopub.status.idle": "2023-08-25T05:24:14.449997Z",
-     "shell.execute_reply": "2023-08-25T05:24:14.449199Z"
+     "iopub.execute_input": "2023-09-01T05:22:01.063689Z",
+     "iopub.status.busy": "2023-09-01T05:22:01.062304Z",
+     "iopub.status.idle": "2023-09-01T05:22:04.032053Z",
+     "shell.execute_reply": "2023-09-01T05:22:04.031345Z"
     }
    },
    "outputs": [
@@ -12367,7 +12367,7 @@
       "\r\n",
       "please submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_parallel, version 2023-rc.2-dev gitid: 4645704 (compiled Aug 25 2023, 05:20:12)\r\n",
+      "xtp_parallel, version 2023-rc.2-dev gitid: 4645704 (compiled Sep  1 2023, 05:18:03)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... iexcitoncl\r\n",
@@ -12387,7 +12387,7 @@
       "T00 ERR ... Requesting next job\r\n",
       "T00 ERR ... Assign jobs from stack\r\n",
       "T00 ERR ... Next job: ID = 0=> [ 0%] \r\n",
-      "T00 ERR ... 2023-8-25 5:24:13 Evaluating pair 0 [0:2]\r\n",
+      "T00 ERR ... 2023-9-1 5:22:2 Evaluating pair 0 [0:2]\r\n",
       "T00 ERR ... Reporting job results\r\n",
       "\r\n",
       "T00 ERR ... Requesting next job\r\n",
@@ -12410,10 +12410,10 @@
    "execution_count": 23,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2023-08-25T05:24:14.454123Z",
-     "iopub.status.busy": "2023-08-25T05:24:14.453652Z",
-     "iopub.status.idle": "2023-08-25T05:24:16.319722Z",
-     "shell.execute_reply": "2023-08-25T05:24:16.318915Z"
+     "iopub.execute_input": "2023-09-01T05:22:04.036009Z",
+     "iopub.status.busy": "2023-09-01T05:22:04.035559Z",
+     "iopub.status.idle": "2023-09-01T05:22:06.483602Z",
+     "shell.execute_reply": "2023-09-01T05:22:06.482906Z"
     }
    },
    "outputs": [
@@ -12427,7 +12427,7 @@
       "\r\n",
       "please submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_parallel, version 2023-rc.2-dev gitid: 4645704 (compiled Aug 25 2023, 05:20:12)\r\n",
+      "xtp_parallel, version 2023-rc.2-dev gitid: 4645704 (compiled Sep  1 2023, 05:18:03)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... iexcitoncl\r\n",
@@ -12465,10 +12465,10 @@
    "execution_count": 24,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2023-08-25T05:24:16.323935Z",
-     "iopub.status.busy": "2023-08-25T05:24:16.323688Z",
-     "iopub.status.idle": "2023-08-25T05:24:17.330885Z",
-     "shell.execute_reply": "2023-08-25T05:24:17.329469Z"
+     "iopub.execute_input": "2023-09-01T05:22:06.488049Z",
+     "iopub.status.busy": "2023-09-01T05:22:06.487527Z",
+     "iopub.status.idle": "2023-09-01T05:22:07.510467Z",
+     "shell.execute_reply": "2023-09-01T05:22:07.509761Z"
     }
    },
    "outputs": [
@@ -12482,7 +12482,7 @@
       "\r\n",
       "please submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_run, version 2023-rc.2-dev gitid: 4645704 (compiled Aug 25 2023, 05:20:12)\r\n",
+      "xtp_run, version 2023-rc.2-dev gitid: 4645704 (compiled Sep  1 2023, 05:18:03)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... ianalyze\r\n",
@@ -12523,10 +12523,10 @@
    "execution_count": 25,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2023-08-25T05:24:17.335161Z",
-     "iopub.status.busy": "2023-08-25T05:24:17.334612Z",
-     "iopub.status.idle": "2023-08-25T05:24:17.448914Z",
-     "shell.execute_reply": "2023-08-25T05:24:17.447730Z"
+     "iopub.execute_input": "2023-09-01T05:22:07.514641Z",
+     "iopub.status.busy": "2023-09-01T05:22:07.514084Z",
+     "iopub.status.idle": "2023-09-01T05:22:07.627353Z",
+     "shell.execute_reply": "2023-09-01T05:22:07.626624Z"
     }
    },
    "outputs": [
@@ -12597,10 +12597,10 @@
    "execution_count": 26,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2023-08-25T05:24:17.453484Z",
-     "iopub.status.busy": "2023-08-25T05:24:17.452953Z",
-     "iopub.status.idle": "2023-08-25T05:24:18.555126Z",
-     "shell.execute_reply": "2023-08-25T05:24:18.554320Z"
+     "iopub.execute_input": "2023-09-01T05:22:07.630860Z",
+     "iopub.status.busy": "2023-09-01T05:22:07.630529Z",
+     "iopub.status.idle": "2023-09-01T05:22:08.734137Z",
+     "shell.execute_reply": "2023-09-01T05:22:08.733425Z"
     }
    },
    "outputs": [
@@ -12614,7 +12614,7 @@
       "\r\n",
       "please submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_parallel, version 2023-rc.2-dev gitid: 4645704 (compiled Aug 25 2023, 05:20:12)\r\n",
+      "xtp_parallel, version 2023-rc.2-dev gitid: 4645704 (compiled Sep  1 2023, 05:18:03)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... qmmm\r\n",
@@ -12650,10 +12650,10 @@
    "execution_count": 27,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2023-08-25T05:24:18.559529Z",
-     "iopub.status.busy": "2023-08-25T05:24:18.558989Z",
-     "iopub.status.idle": "2023-08-25T05:25:19.825678Z",
-     "shell.execute_reply": "2023-08-25T05:25:19.824900Z"
+     "iopub.execute_input": "2023-09-01T05:22:08.738705Z",
+     "iopub.status.busy": "2023-09-01T05:22:08.738245Z",
+     "iopub.status.idle": "2023-09-01T05:23:07.647190Z",
+     "shell.execute_reply": "2023-09-01T05:23:07.646505Z"
     }
    },
    "outputs": [
@@ -12667,7 +12667,7 @@
       "\r\n",
       "please submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_parallel, version 2023-rc.2-dev gitid: 4645704 (compiled Aug 25 2023, 05:20:12)\r\n",
+      "xtp_parallel, version 2023-rc.2-dev gitid: 4645704 (compiled Sep  1 2023, 05:18:03)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... qmmm\r\n",
@@ -12688,29 +12688,29 @@
       "T00 ERR ... Assign jobs from stack\r\n",
       "T00 ERR ... Next job: ID = 0=> [ 0%] \r\n",
       "T00 ERR ...  Regions created\r\n",
-      "T00 ERR ... Id: 0 type: qmregion size: 1 charge[e]= -2.79525e+14\r\n",
+      "T00 ERR ... Id: 0 type: qmregion size: 1 charge[e]= -2.79456e+14\r\n",
       "T00 ERR ... Id: 1 type: polarregion size: 92 charge[e]= -5.09315e-15\r\n",
       "T00 ERR ... Id: 2 type: staticregion size: 178 charge[e]= -9.86711e-15\r\n",
-      "T00 ERR ... 2023-8-25 5:24:20 Writing jobtopology to QMMM/frame_0/job_0_Methane_0:n/regions.pdb\r\n",
-      "T00 ERR ... 2023-8-25 5:24:20 --Inter Region SCF Iteration 1 of 50\r\n",
-      "T00 ERR ... 2023-8-25 5:24:20 Evaluating qmregion 0\r\n",
-      "T00 ERR ... 2023-8-25 5:24:20 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
-      "T00 ERR ... 2023-8-25 5:24:20 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
+      "T00 ERR ... 2023-9-1 5:22:10 Writing jobtopology to QMMM/frame_0/job_0_Methane_0:n/regions.pdb\r\n",
+      "T00 ERR ... 2023-9-1 5:22:10 --Inter Region SCF Iteration 1 of 50\r\n",
+      "T00 ERR ... 2023-9-1 5:22:10 Evaluating qmregion 0\r\n",
+      "T00 ERR ... 2023-9-1 5:22:10 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
+      "T00 ERR ... 2023-9-1 5:22:10 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
       "T00 ERR ... Running DFT calculation\r\n",
-      "T00 ERR ... 2023-8-25 5:24:20 Using 2 threads\r\n",
-      "T00 ERR ... 2023-8-25 5:24:20 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2023-9-1 5:22:10 Using 2 threads\r\n",
+      "T00 ERR ... 2023-9-1 5:22:10 Using native Eigen implementation, no BLAS overload \r\n",
       "T00 ERR ...  Molecule Coordinates [A] \r\n",
       "T00 ERR ...   C   +30.3000 +1.2704 +5.5205\r\n",
       "T00 ERR ...   H   +31.2392 +1.4802 +6.0301\r\n",
       "T00 ERR ...   H   +30.4910 +0.6554 +4.6433\r\n",
       "T00 ERR ...   H   +29.8500 +2.2100 +5.2100\r\n",
       "T00 ERR ...   H   +29.6200 +0.7500 +6.2000\r\n",
-      "T00 ERR ... 2023-8-25 5:24:20 Loaded DFT Basis Set 3-21G with 17 functions\r\n",
-      "T00 ERR ... 2023-8-25 5:24:20 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
-      "T00 ERR ... 2023-8-25 5:24:20 Total number of electrons: 10\r\n",
-      "T00 ERR ... 2023-8-25 5:24:20 Smallest value of AOOverlap matrix is 0.0336407\r\n",
-      "T00 ERR ... 2023-8-25 5:24:20 Removed 0 basisfunction from inverse overlap matrix\r\n",
-      "T00 ERR ... 2023-8-25 5:24:20 Convergence Options:\r\n",
+      "T00 ERR ... 2023-9-1 5:22:10 Loaded DFT Basis Set 3-21G with 17 functions\r\n",
+      "T00 ERR ... 2023-9-1 5:22:10 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
+      "T00 ERR ... 2023-9-1 5:22:10 Total number of electrons: 10\r\n",
+      "T00 ERR ... 2023-9-1 5:22:10 Smallest value of AOOverlap matrix is 0.0336407\r\n",
+      "T00 ERR ... 2023-9-1 5:22:10 Removed 0 basisfunction from inverse overlap matrix\r\n",
+      "T00 ERR ... 2023-9-1 5:22:10 Convergence Options:\r\n",
       "T00 ERR ... \t\t Delta E [Ha]: 1e-07\r\n",
       "T00 ERR ... \t\t DIIS max error: 1e-07\r\n",
       "T00 ERR ... \t\t DIIS histlength: 20\r\n",
@@ -12720,10 +12720,10 @@
       "T00 ERR ... \t\t Levelshift[Ha]: 0\r\n",
       "T00 ERR ... \t\t Levelshift end: 0.2\r\n",
       "T00 ERR ... \t\t Mixing Parameter alpha: 0.7\r\n",
-      "T00 ERR ... 2023-8-25 5:24:20 Setup invariant parts of Electron Repulsion integrals \r\n",
-      "T00 ERR ... 2023-8-25 5:24:20 Constructed independent particle hamiltonian \r\n",
-      "T00 ERR ... 2023-8-25 5:24:20 Nuclear Repulsion Energy is 13.4434088\r\n",
-      "T00 ERR ... 2023-8-25 5:24:20 1350 External sites\r\n",
+      "T00 ERR ... 2023-9-1 5:22:10 Setup invariant parts of Electron Repulsion integrals \r\n",
+      "T00 ERR ... 2023-9-1 5:22:10 Constructed independent particle hamiltonian \r\n",
+      "T00 ERR ... 2023-9-1 5:22:10 Nuclear Repulsion Energy is 13.4434088\r\n",
+      "T00 ERR ... 2023-9-1 5:22:10 1350 External sites\r\n",
       "T00 ERR ...  Name      Coordinates[a0]     charge[e]         dipole[e*a0]    \r\n",
       "T00 ERR ...   C   +63.8902 +7.9543 +11.0171   -0.3282   +0.0000 +0.0000 +0.0000\r\n",
       "T00 ERR ...   H   +62.3892 +6.5470 +10.9796   +0.0824   +0.0000 +0.0000 +0.0000\r\n",
@@ -12777,78 +12777,78 @@
       "T00 ERR ...   H   +63.3627 +17.1020 +18.3492   +0.0819   +0.0000 +0.0000 +0.0000\r\n",
       "T00 ERR ...               ... (1300 sites not displayed)\r\n",
       "\r\n",
-      "T00 ERR ... 2023-8-25 5:24:20 Filled DFT external multipole potential matrix\r\n",
-      "T00 ERR ... 2023-8-25 5:24:20 Nuclei-external site interaction energy 0.0204347161\r\n",
-      "T00 ERR ... 2023-8-25 5:24:20 Using hybrid functional with alpha=0.25\r\n",
-      "T00 ERR ... 2023-8-25 5:24:20 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
-      "T00 ERR ... 2023-8-25 5:24:20 Setup Initial Guess using: atom\r\n",
-      "T00 ERR ... 2023-8-25 5:24:20 Calculating atom density for Cadding at \r\n",
+      "T00 ERR ... 2023-9-1 5:22:10 Filled DFT external multipole potential matrix\r\n",
+      "T00 ERR ... 2023-9-1 5:22:10 Nuclei-external site interaction energy 0.0204347161\r\n",
+      "T00 ERR ... 2023-9-1 5:22:10 Using hybrid functional with alpha=0.25\r\n",
+      "T00 ERR ... 2023-9-1 5:22:10 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
+      "T00 ERR ... 2023-9-1 5:22:10 Setup Initial Guess using: atom\r\n",
+      "T00 ERR ... 2023-9-1 5:22:10 Calculating atom density for Cadding at \r\n",
       " position\r\n",
       "\r\n",
-      "T00 ERR ... 2023-8-25 5:24:21 Calculating atom density for Hadding at \r\n",
+      "T00 ERR ... 2023-9-1 5:22:11 Calculating atom density for Hadding at \r\n",
       " position\r\n",
       "\r\n",
-      "T00 ERR ... 2023-8-25 5:24:21 STARTING SCF cycle\r\n",
+      "T00 ERR ... 2023-9-1 5:22:11 STARTING SCF cycle\r\n",
       "T00 ERR ...  --------------------------------------------------------------------------\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:21 Iteration 1 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:21 Total Energy -40.1570486273\r\n",
-      "T00 ERR ... 2023-8-25 5:24:21 DIIs error 0.219689889334\r\n",
-      "T00 ERR ... 2023-8-25 5:24:21 Delta Etot 0\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:21 Iteration 2 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:21 Total Energy -40.1929958671\r\n",
-      "T00 ERR ... 2023-8-25 5:24:21 DIIs error 0.128777833988\r\n",
-      "T00 ERR ... 2023-8-25 5:24:21 Delta Etot -0.0359472398464\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:21 Iteration 3 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:22 Total Energy -40.209483865\r\n",
-      "T00 ERR ... 2023-8-25 5:24:22 DIIs error 0.0793411431108\r\n",
-      "T00 ERR ... 2023-8-25 5:24:22 Delta Etot -0.016487997892\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:22 Iteration 4 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:22 Total Energy -40.2401676261\r\n",
-      "T00 ERR ... 2023-8-25 5:24:22 DIIs error 0.0296047735871\r\n",
-      "T00 ERR ... 2023-8-25 5:24:22 Delta Etot -0.0306837610599\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:22 Iteration 5 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:22 Total Energy -40.24006075\r\n",
-      "T00 ERR ... 2023-8-25 5:24:22 DIIs error 0.0311802824608\r\n",
-      "T00 ERR ... 2023-8-25 5:24:22 Delta Etot 0.00010687603762\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:22 Iteration 6 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:22 Total Energy -40.2424135955\r\n",
-      "T00 ERR ... 2023-8-25 5:24:22 DIIs error 0.000315586011693\r\n",
-      "T00 ERR ... 2023-8-25 5:24:22 Delta Etot -0.00235284545861\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:22 Iteration 7 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:22 Total Energy -40.2424138448\r\n",
-      "T00 ERR ... 2023-8-25 5:24:22 DIIs error 2.08700287335e-05\r\n",
-      "T00 ERR ... 2023-8-25 5:24:22 Delta Etot -2.49285413645e-07\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:22 Iteration 8 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:22 Total Energy -40.242413845\r\n",
-      "T00 ERR ... 2023-8-25 5:24:22 DIIs error 1.08550543473e-05\r\n",
-      "T00 ERR ... 2023-8-25 5:24:22 Delta Etot -2.62254218342e-10\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:22 Iteration 9 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:22 Total Energy -40.2424138454\r\n",
-      "T00 ERR ... 2023-8-25 5:24:22 DIIs error 3.00317799905e-06\r\n",
-      "T00 ERR ... 2023-8-25 5:24:22 Delta Etot -4.09791311995e-10\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:22 Iteration 10 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:22 Total Energy -40.2424138455\r\n",
-      "T00 ERR ... 2023-8-25 5:24:22 DIIs error 8.25971377828e-07\r\n",
-      "T00 ERR ... 2023-8-25 5:24:22 Delta Etot -3.22657456309e-11\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:22 Iteration 11 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:23 Total Energy -40.2424138455\r\n",
-      "T00 ERR ... 2023-8-25 5:24:23 DIIs error 1.3169061908e-09\r\n",
-      "T00 ERR ... 2023-8-25 5:24:23 Delta Etot -2.59348098552e-12\r\n",
-      "T00 ERR ... 2023-8-25 5:24:23 Total Energy has converged to -2.59348099e-12[Ha] after 11 iterations. DIIS error is converged up to 1.31690619e-09\r\n",
-      "T00 ERR ... 2023-8-25 5:24:23 Final Single Point Energy -40.2424138455 Ha\r\n",
-      "T00 ERR ... 2023-8-25 5:24:23 Final Local Exc contribution -5.18435611699 Ha\r\n",
-      "T00 ERR ... 2023-8-25 5:24:23 Final Non Local Ex contribution -1.63928269767 Ha\r\n",
+      "T00 ERR ... 2023-9-1 5:22:11 Iteration 1 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:11 Total Energy -40.1570486273\r\n",
+      "T00 ERR ... 2023-9-1 5:22:11 DIIs error 0.219689889334\r\n",
+      "T00 ERR ... 2023-9-1 5:22:11 Delta Etot 0\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:11 Iteration 2 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:12 Total Energy -40.1929958671\r\n",
+      "T00 ERR ... 2023-9-1 5:22:12 DIIs error 0.128777833988\r\n",
+      "T00 ERR ... 2023-9-1 5:22:12 Delta Etot -0.0359472398464\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:12 Iteration 3 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:12 Total Energy -40.209483865\r\n",
+      "T00 ERR ... 2023-9-1 5:22:12 DIIs error 0.0793411431108\r\n",
+      "T00 ERR ... 2023-9-1 5:22:12 Delta Etot -0.016487997892\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:12 Iteration 4 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:12 Total Energy -40.2401676261\r\n",
+      "T00 ERR ... 2023-9-1 5:22:12 DIIs error 0.0296047735871\r\n",
+      "T00 ERR ... 2023-9-1 5:22:12 Delta Etot -0.03068376106\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:12 Iteration 5 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:12 Total Energy -40.24006075\r\n",
+      "T00 ERR ... 2023-9-1 5:22:12 DIIs error 0.0311802824608\r\n",
+      "T00 ERR ... 2023-9-1 5:22:12 Delta Etot 0.000106876037677\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:12 Iteration 6 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:12 Total Energy -40.2424135955\r\n",
+      "T00 ERR ... 2023-9-1 5:22:12 DIIs error 0.000315586011688\r\n",
+      "T00 ERR ... 2023-9-1 5:22:12 Delta Etot -0.00235284545866\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:12 Iteration 7 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:12 Total Energy -40.2424138448\r\n",
+      "T00 ERR ... 2023-9-1 5:22:12 DIIs error 2.08700287606e-05\r\n",
+      "T00 ERR ... 2023-9-1 5:22:12 Delta Etot -2.49285449172e-07\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:12 Iteration 8 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:12 Total Energy -40.242413845\r\n",
+      "T00 ERR ... 2023-9-1 5:22:12 DIIs error 1.08550543613e-05\r\n",
+      "T00 ERR ... 2023-9-1 5:22:12 Delta Etot -2.6223290206e-10\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:12 Iteration 9 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:12 Total Energy -40.2424138454\r\n",
+      "T00 ERR ... 2023-9-1 5:22:12 DIIs error 3.00317803109e-06\r\n",
+      "T00 ERR ... 2023-9-1 5:22:12 Delta Etot -4.09748679431e-10\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:12 Iteration 10 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:12 Total Energy -40.2424138455\r\n",
+      "T00 ERR ... 2023-9-1 5:22:12 DIIs error 8.25971394051e-07\r\n",
+      "T00 ERR ... 2023-9-1 5:22:12 Delta Etot -3.22657456309e-11\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:12 Iteration 11 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:13 Total Energy -40.2424138455\r\n",
+      "T00 ERR ... 2023-9-1 5:22:13 DIIs error 1.31693881184e-09\r\n",
+      "T00 ERR ... 2023-9-1 5:22:13 Delta Etot -2.60058641288e-12\r\n",
+      "T00 ERR ... 2023-9-1 5:22:13 Total Energy has converged to -2.60058641e-12[Ha] after 11 iterations. DIIS error is converged up to 1.31693881e-09\r\n",
+      "T00 ERR ... 2023-9-1 5:22:13 Final Single Point Energy -40.2424138455 Ha\r\n",
+      "T00 ERR ... 2023-9-1 5:22:13 Final Local Exc contribution -5.18435611699 Ha\r\n",
+      "T00 ERR ... 2023-9-1 5:22:13 Final Non Local Ex contribution -1.63928269767 Ha\r\n",
       "T00 ERR ...   Orbital energies: \r\n",
       "T00 ERR ...   index occupation energy(Hartree) \r\n",
       "T00 ERR ...      0      2   -10.1489317519\r\n",
@@ -12868,44 +12868,44 @@
       "T00 ERR ...     14      0   +1.0887857975\r\n",
       "T00 ERR ...     15      0   +1.0898327458\r\n",
       "T00 ERR ...     16      0   +1.7110608067\r\n",
-      "T00 ERR ... 2023-8-25 5:24:23 Electric Dipole is[e*bohr]:\r\n",
-      "\t\t dx=0.00699744426794\r\n",
+      "T00 ERR ... 2023-9-1 5:22:13 Electric Dipole is[e*bohr]:\r\n",
+      "\t\t dx=0.00699744426793\r\n",
       "\t\t dy=0.00987002179614\r\n",
-      "\t\t dz=-0.00920995433495\r\n",
+      "\t\t dz=-0.00920995433494\r\n",
       "T00 ERR ... Writing result to temp.orb\r\n",
-      "T00 ERR ... 2023-8-25 5:24:23 DFT calculation took 2.752967608 seconds.\r\n",
-      "T00 ERR ... 2023-8-25 5:24:23 Evaluating polarregion 1\r\n",
-      "T00 ERR ... 2023-8-25 5:24:23 Evaluating interaction between polarregion 1 and qmregion 0\r\n",
-      "T00 ERR ... 2023-8-25 5:24:23 Evaluating interaction between polarregion 1 and staticregion 2\r\n",
-      "T00 ERR ... 2023-8-25 5:24:23 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n",
-      "T00 ERR ... 2023-8-25 5:24:23 CG: #iterations: 6, estimated error: 2.00536304568e-05\r\n",
+      "T00 ERR ... 2023-9-1 5:22:13 DFT calculation took 2.642974938 seconds.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:13 Evaluating polarregion 1\r\n",
+      "T00 ERR ... 2023-9-1 5:22:13 Evaluating interaction between polarregion 1 and qmregion 0\r\n",
+      "T00 ERR ... 2023-9-1 5:22:13 Evaluating interaction between polarregion 1 and staticregion 2\r\n",
+      "T00 ERR ... 2023-9-1 5:22:13 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:13 CG: #iterations: 6, estimated error: 2.00536304568e-05\r\n",
       "T00 ERR ...   Total static energy [hrt]= 0.0009102654542\r\n",
       "T00 ERR ...   Total polar energy [hrt]= -0.0006100905345\r\n",
       "T00 ERR ...  Total energy [hrt]= 0.0003001749197\r\n",
-      "T00 ERR ... 2023-8-25 5:24:23 Evaluating staticregion 2\r\n",
-      "T00 ERR ... 2023-8-25 5:24:23 Writing checkpoint to checkpoint_iter_1.hdf5\r\n",
+      "T00 ERR ... 2023-9-1 5:22:13 Evaluating staticregion 2\r\n",
+      "T00 ERR ... 2023-9-1 5:22:13 Writing checkpoint to checkpoint_iter_1.hdf5\r\n",
       "T00 ERR ...  Region:qmregion 0 is not converged deltaE=-40.24241385 RMS Dmat=0.1635648179 MaxDmat=2.034289803\r\n",
-      "T00 ERR ... 2023-8-25 5:24:23 Region:polarregion 1 is not converged deltaE=0.0003001749197\r\n",
-      "T00 ERR ... 2023-8-25 5:24:23 --Total Energy all regions -40.24211367\r\n",
-      "T00 ERR ... 2023-8-25 5:24:23 --Inter Region SCF Iteration 2 of 50\r\n",
-      "T00 ERR ... 2023-8-25 5:24:23 Evaluating qmregion 0\r\n",
-      "T00 ERR ... 2023-8-25 5:24:23 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
-      "T00 ERR ... 2023-8-25 5:24:23 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
+      "T00 ERR ... 2023-9-1 5:22:13 Region:polarregion 1 is not converged deltaE=0.0003001749197\r\n",
+      "T00 ERR ... 2023-9-1 5:22:13 --Total Energy all regions -40.24211367\r\n",
+      "T00 ERR ... 2023-9-1 5:22:13 --Inter Region SCF Iteration 2 of 50\r\n",
+      "T00 ERR ... 2023-9-1 5:22:13 Evaluating qmregion 0\r\n",
+      "T00 ERR ... 2023-9-1 5:22:13 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
+      "T00 ERR ... 2023-9-1 5:22:13 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
       "T00 ERR ... Running DFT calculation\r\n",
-      "T00 ERR ... 2023-8-25 5:24:23 Using 2 threads\r\n",
-      "T00 ERR ... 2023-8-25 5:24:23 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2023-9-1 5:22:13 Using 2 threads\r\n",
+      "T00 ERR ... 2023-9-1 5:22:13 Using native Eigen implementation, no BLAS overload \r\n",
       "T00 ERR ...  Molecule Coordinates [A] \r\n",
       "T00 ERR ...   C   +30.3000 +1.2704 +5.5205\r\n",
       "T00 ERR ...   H   +31.2392 +1.4802 +6.0301\r\n",
       "T00 ERR ...   H   +30.4910 +0.6554 +4.6433\r\n",
       "T00 ERR ...   H   +29.8500 +2.2100 +5.2100\r\n",
       "T00 ERR ...   H   +29.6200 +0.7500 +6.2000\r\n",
-      "T00 ERR ... 2023-8-25 5:24:23 Loaded DFT Basis Set 3-21G with 17 functions\r\n",
-      "T00 ERR ... 2023-8-25 5:24:23 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
-      "T00 ERR ... 2023-8-25 5:24:23 Total number of electrons: 10\r\n",
-      "T00 ERR ... 2023-8-25 5:24:23 Smallest value of AOOverlap matrix is 0.03364074275\r\n",
-      "T00 ERR ... 2023-8-25 5:24:23 Removed 0 basisfunction from inverse overlap matrix\r\n",
-      "T00 ERR ... 2023-8-25 5:24:23 Convergence Options:\r\n",
+      "T00 ERR ... 2023-9-1 5:22:13 Loaded DFT Basis Set 3-21G with 17 functions\r\n",
+      "T00 ERR ... 2023-9-1 5:22:13 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
+      "T00 ERR ... 2023-9-1 5:22:13 Total number of electrons: 10\r\n",
+      "T00 ERR ... 2023-9-1 5:22:13 Smallest value of AOOverlap matrix is 0.03364074275\r\n",
+      "T00 ERR ... 2023-9-1 5:22:13 Removed 0 basisfunction from inverse overlap matrix\r\n",
+      "T00 ERR ... 2023-9-1 5:22:13 Convergence Options:\r\n",
       "T00 ERR ... \t\t Delta E [Ha]: 1e-07\r\n",
       "T00 ERR ... \t\t DIIS max error: 1e-07\r\n",
       "T00 ERR ... \t\t DIIS histlength: 20\r\n",
@@ -12915,10 +12915,10 @@
       "T00 ERR ... \t\t Levelshift[Ha]: 0\r\n",
       "T00 ERR ... \t\t Levelshift end: 0.2\r\n",
       "T00 ERR ... \t\t Mixing Parameter alpha: 0.7\r\n",
-      "T00 ERR ... 2023-8-25 5:24:23 Setup invariant parts of Electron Repulsion integrals \r\n",
-      "T00 ERR ... 2023-8-25 5:24:23 Constructed independent particle hamiltonian \r\n",
-      "T00 ERR ... 2023-8-25 5:24:23 Nuclear Repulsion Energy is 13.4434088\r\n",
-      "T00 ERR ... 2023-8-25 5:24:23 1350 External sites\r\n",
+      "T00 ERR ... 2023-9-1 5:22:13 Setup invariant parts of Electron Repulsion integrals \r\n",
+      "T00 ERR ... 2023-9-1 5:22:13 Constructed independent particle hamiltonian \r\n",
+      "T00 ERR ... 2023-9-1 5:22:13 Nuclear Repulsion Energy is 13.4434088\r\n",
+      "T00 ERR ... 2023-9-1 5:22:13 1350 External sites\r\n",
       "T00 ERR ...  Name      Coordinates[a0]     charge[e]         dipole[e*a0]    \r\n",
       "T00 ERR ...   C   +63.8902 +7.9543 +11.0171   -0.3282   +0.0023 -0.0026 -0.0071\r\n",
       "T00 ERR ...   H   +62.3892 +6.5470 +10.9796   +0.0824   +0.0017 -0.0006 -0.0018\r\n",
@@ -12972,78 +12972,78 @@
       "T00 ERR ...   H   +63.3627 +17.1020 +18.3492   +0.0819   -0.0014 -0.0007 +0.0011\r\n",
       "T00 ERR ...               ... (1300 sites not displayed)\r\n",
       "\r\n",
-      "T00 ERR ... 2023-8-25 5:24:23 Filled DFT external multipole potential matrix\r\n",
-      "T00 ERR ... 2023-8-25 5:24:23 Nuclei-external site interaction energy 0.0204347161\r\n",
-      "T00 ERR ... 2023-8-25 5:24:23 Using hybrid functional with alpha=0.25\r\n",
-      "T00 ERR ... 2023-8-25 5:24:23 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
-      "T00 ERR ... 2023-8-25 5:24:23 Setup Initial Guess using: atom\r\n",
-      "T00 ERR ... 2023-8-25 5:24:23 Calculating atom density for Cadding at \r\n",
+      "T00 ERR ... 2023-9-1 5:22:13 Filled DFT external multipole potential matrix\r\n",
+      "T00 ERR ... 2023-9-1 5:22:13 Nuclei-external site interaction energy 0.0204347161\r\n",
+      "T00 ERR ... 2023-9-1 5:22:13 Using hybrid functional with alpha=0.25\r\n",
+      "T00 ERR ... 2023-9-1 5:22:13 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
+      "T00 ERR ... 2023-9-1 5:22:13 Setup Initial Guess using: atom\r\n",
+      "T00 ERR ... 2023-9-1 5:22:13 Calculating atom density for Cadding at \r\n",
       " position\r\n",
       "\r\n",
-      "T00 ERR ... 2023-8-25 5:24:24 Calculating atom density for Hadding at \r\n",
+      "T00 ERR ... 2023-9-1 5:22:14 Calculating atom density for Hadding at \r\n",
       " position\r\n",
       "\r\n",
-      "T00 ERR ... 2023-8-25 5:24:25 STARTING SCF cycle\r\n",
+      "T00 ERR ... 2023-9-1 5:22:15 STARTING SCF cycle\r\n",
       "T00 ERR ...  --------------------------------------------------------------------------\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:25 Iteration 1 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:25 Total Energy -40.1612611508\r\n",
-      "T00 ERR ... 2023-8-25 5:24:25 DIIs error 0.219710694807\r\n",
-      "T00 ERR ... 2023-8-25 5:24:25 Delta Etot 0\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:25 Iteration 2 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:25 Total Energy -40.1972265256\r\n",
-      "T00 ERR ... 2023-8-25 5:24:25 DIIs error 0.128786956338\r\n",
-      "T00 ERR ... 2023-8-25 5:24:25 Delta Etot -0.0359653748476\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:25 Iteration 3 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:25 Total Energy -40.2137233083\r\n",
-      "T00 ERR ... 2023-8-25 5:24:25 DIIs error 0.0793434828998\r\n",
-      "T00 ERR ... 2023-8-25 5:24:25 Delta Etot -0.0164967826907\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:25 Iteration 4 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:25 Total Energy -40.2444216105\r\n",
-      "T00 ERR ... 2023-8-25 5:24:25 DIIs error 0.0296179574865\r\n",
-      "T00 ERR ... 2023-8-25 5:24:25 Delta Etot -0.0306983021702\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:25 Iteration 5 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:25 Total Energy -40.2443154623\r\n",
-      "T00 ERR ... 2023-8-25 5:24:25 DIIs error 0.0311898024755\r\n",
-      "T00 ERR ... 2023-8-25 5:24:25 Delta Etot 0.000106148163283\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:25 Iteration 6 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:25 Total Energy -40.2466692301\r\n",
-      "T00 ERR ... 2023-8-25 5:24:25 DIIs error 0.000313153880512\r\n",
-      "T00 ERR ... 2023-8-25 5:24:25 Delta Etot -0.00235376778968\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:25 Iteration 7 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:25 Total Energy -40.2466694754\r\n",
-      "T00 ERR ... 2023-8-25 5:24:25 DIIs error 2.08661333299e-05\r\n",
-      "T00 ERR ... 2023-8-25 5:24:25 Delta Etot -2.45326276627e-07\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:25 Iteration 8 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:26 Total Energy -40.2466694757\r\n",
-      "T00 ERR ... 2023-8-25 5:24:26 DIIs error 1.08473658636e-05\r\n",
-      "T00 ERR ... 2023-8-25 5:24:26 Delta Etot -2.62794230821e-10\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:26 Iteration 9 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:26 Total Energy -40.2466694761\r\n",
-      "T00 ERR ... 2023-8-25 5:24:26 DIIs error 3.00633339344e-06\r\n",
-      "T00 ERR ... 2023-8-25 5:24:26 Delta Etot -4.08839184729e-10\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:26 Iteration 10 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:26 Total Energy -40.2466694761\r\n",
-      "T00 ERR ... 2023-8-25 5:24:26 DIIs error 8.27826921892e-07\r\n",
-      "T00 ERR ... 2023-8-25 5:24:26 Delta Etot -3.25286464431e-11\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:26 Iteration 11 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:26 Total Energy -40.2466694761\r\n",
-      "T00 ERR ... 2023-8-25 5:24:26 DIIs error 1.32052740177e-09\r\n",
-      "T00 ERR ... 2023-8-25 5:24:26 Delta Etot -2.4797941478e-12\r\n",
-      "T00 ERR ... 2023-8-25 5:24:26 Total Energy has converged to -2.47979415e-12[Ha] after 11 iterations. DIIS error is converged up to 1.3205274e-09\r\n",
-      "T00 ERR ... 2023-8-25 5:24:26 Final Single Point Energy -40.2466694761 Ha\r\n",
-      "T00 ERR ... 2023-8-25 5:24:26 Final Local Exc contribution -5.18438664646 Ha\r\n",
-      "T00 ERR ... 2023-8-25 5:24:26 Final Non Local Ex contribution -1.63929070408 Ha\r\n",
+      "T00 ERR ... 2023-9-1 5:22:15 Iteration 1 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:15 Total Energy -40.1612611508\r\n",
+      "T00 ERR ... 2023-9-1 5:22:15 DIIs error 0.219710694807\r\n",
+      "T00 ERR ... 2023-9-1 5:22:15 Delta Etot 0\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:15 Iteration 2 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:15 Total Energy -40.1972265256\r\n",
+      "T00 ERR ... 2023-9-1 5:22:15 DIIs error 0.128786956338\r\n",
+      "T00 ERR ... 2023-9-1 5:22:15 Delta Etot -0.0359653748475\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:15 Iteration 3 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:15 Total Energy -40.2137233083\r\n",
+      "T00 ERR ... 2023-9-1 5:22:15 DIIs error 0.0793434828998\r\n",
+      "T00 ERR ... 2023-9-1 5:22:15 Delta Etot -0.0164967826908\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:15 Iteration 4 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:15 Total Energy -40.2444216105\r\n",
+      "T00 ERR ... 2023-9-1 5:22:15 DIIs error 0.0296179574865\r\n",
+      "T00 ERR ... 2023-9-1 5:22:15 Delta Etot -0.0306983021702\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:15 Iteration 5 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:15 Total Energy -40.2443154623\r\n",
+      "T00 ERR ... 2023-9-1 5:22:15 DIIs error 0.0311898024755\r\n",
+      "T00 ERR ... 2023-9-1 5:22:15 Delta Etot 0.000106148163312\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:15 Iteration 6 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:15 Total Energy -40.2466692301\r\n",
+      "T00 ERR ... 2023-9-1 5:22:15 DIIs error 0.000313153880588\r\n",
+      "T00 ERR ... 2023-9-1 5:22:15 Delta Etot -0.00235376778969\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:15 Iteration 7 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:15 Total Energy -40.2466694754\r\n",
+      "T00 ERR ... 2023-9-1 5:22:15 DIIs error 2.08661333419e-05\r\n",
+      "T00 ERR ... 2023-9-1 5:22:15 Delta Etot -2.453262411e-07\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:15 Iteration 8 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:16 Total Energy -40.2466694757\r\n",
+      "T00 ERR ... 2023-9-1 5:22:16 DIIs error 1.08473658693e-05\r\n",
+      "T00 ERR ... 2023-9-1 5:22:16 Delta Etot -2.62886601377e-10\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:16 Iteration 9 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:16 Total Energy -40.2466694761\r\n",
+      "T00 ERR ... 2023-9-1 5:22:16 DIIs error 3.0063334223e-06\r\n",
+      "T00 ERR ... 2023-9-1 5:22:16 Delta Etot -4.08789446738e-10\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:16 Iteration 10 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:16 Total Energy -40.2466694761\r\n",
+      "T00 ERR ... 2023-9-1 5:22:16 DIIs error 8.27826932449e-07\r\n",
+      "T00 ERR ... 2023-9-1 5:22:16 Delta Etot -3.25215410157e-11\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:16 Iteration 11 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:16 Total Energy -40.2466694761\r\n",
+      "T00 ERR ... 2023-9-1 5:22:16 DIIs error 1.32054329849e-09\r\n",
+      "T00 ERR ... 2023-9-1 5:22:16 Delta Etot -2.46558329309e-12\r\n",
+      "T00 ERR ... 2023-9-1 5:22:16 Total Energy has converged to -2.46558329e-12[Ha] after 11 iterations. DIIS error is converged up to 1.3205433e-09\r\n",
+      "T00 ERR ... 2023-9-1 5:22:16 Final Single Point Energy -40.2466694761 Ha\r\n",
+      "T00 ERR ... 2023-9-1 5:22:16 Final Local Exc contribution -5.18438664646 Ha\r\n",
+      "T00 ERR ... 2023-9-1 5:22:16 Final Non Local Ex contribution -1.63929070408 Ha\r\n",
       "T00 ERR ...   Orbital energies: \r\n",
       "T00 ERR ...   index occupation energy(Hartree) \r\n",
       "T00 ERR ...      0      2   -10.1492575683\r\n",
@@ -13063,44 +13063,44 @@
       "T00 ERR ...     14      0   +1.0885046099\r\n",
       "T00 ERR ...     15      0   +1.0894811770\r\n",
       "T00 ERR ...     16      0   +1.7107222299\r\n",
-      "T00 ERR ... 2023-8-25 5:24:26 Electric Dipole is[e*bohr]:\r\n",
+      "T00 ERR ... 2023-9-1 5:22:16 Electric Dipole is[e*bohr]:\r\n",
       "\t\t dx=0.00685376198585\r\n",
-      "\t\t dy=0.00923445963331\r\n",
+      "\t\t dy=0.0092344596333\r\n",
       "\t\t dz=-0.00815833189803\r\n",
       "T00 ERR ... Writing result to temp.orb\r\n",
-      "T00 ERR ... 2023-8-25 5:24:26 DFT calculation took 2.774206957 seconds.\r\n",
-      "T00 ERR ... 2023-8-25 5:24:26 Evaluating polarregion 1\r\n",
-      "T00 ERR ... 2023-8-25 5:24:26 Evaluating interaction between polarregion 1 and qmregion 0\r\n",
-      "T00 ERR ... 2023-8-25 5:24:27 Evaluating interaction between polarregion 1 and staticregion 2\r\n",
-      "T00 ERR ... 2023-8-25 5:24:27 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n",
-      "T00 ERR ... 2023-8-25 5:24:27 CG: #iterations: 2, estimated error: 3.2255045513e-05\r\n",
+      "T00 ERR ... 2023-9-1 5:22:16 DFT calculation took 2.623467132 seconds.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:16 Evaluating polarregion 1\r\n",
+      "T00 ERR ... 2023-9-1 5:22:16 Evaluating interaction between polarregion 1 and qmregion 0\r\n",
+      "T00 ERR ... 2023-9-1 5:22:16 Evaluating interaction between polarregion 1 and staticregion 2\r\n",
+      "T00 ERR ... 2023-9-1 5:22:16 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:16 CG: #iterations: 2, estimated error: 3.22550455129e-05\r\n",
       "T00 ERR ...   Total static energy [hrt]= 0.0009102654542\r\n",
       "T00 ERR ...   Total polar energy [hrt]= -0.0006099814217\r\n",
       "T00 ERR ...  Total energy [hrt]= 0.0003002840325\r\n",
-      "T00 ERR ... 2023-8-25 5:24:27 Evaluating staticregion 2\r\n",
-      "T00 ERR ... 2023-8-25 5:24:27 Writing checkpoint to checkpoint_iter_2.hdf5\r\n",
+      "T00 ERR ... 2023-9-1 5:22:16 Evaluating staticregion 2\r\n",
+      "T00 ERR ... 2023-9-1 5:22:16 Writing checkpoint to checkpoint_iter_2.hdf5\r\n",
       "T00 ERR ...  Region:qmregion 0 is not converged deltaE=-0.004255630639 RMS Dmat=9.662261105e-05 MaxDmat=0.0005641721303\r\n",
-      "T00 ERR ... 2023-8-25 5:24:27 Region:polarregion 1 is converged deltaE=1.091127552e-07\r\n",
-      "T00 ERR ... 2023-8-25 5:24:27 --Total Energy all regions -40.24636919\r\n",
-      "T00 ERR ... 2023-8-25 5:24:27 --Inter Region SCF Iteration 3 of 50\r\n",
-      "T00 ERR ... 2023-8-25 5:24:27 Evaluating qmregion 0\r\n",
-      "T00 ERR ... 2023-8-25 5:24:27 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
-      "T00 ERR ... 2023-8-25 5:24:27 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
+      "T00 ERR ... 2023-9-1 5:22:17 Region:polarregion 1 is converged deltaE=1.091127552e-07\r\n",
+      "T00 ERR ... 2023-9-1 5:22:17 --Total Energy all regions -40.24636919\r\n",
+      "T00 ERR ... 2023-9-1 5:22:17 --Inter Region SCF Iteration 3 of 50\r\n",
+      "T00 ERR ... 2023-9-1 5:22:17 Evaluating qmregion 0\r\n",
+      "T00 ERR ... 2023-9-1 5:22:17 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
+      "T00 ERR ... 2023-9-1 5:22:17 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
       "T00 ERR ... Running DFT calculation\r\n",
-      "T00 ERR ... 2023-8-25 5:24:27 Using 2 threads\r\n",
-      "T00 ERR ... 2023-8-25 5:24:27 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2023-9-1 5:22:17 Using 2 threads\r\n",
+      "T00 ERR ... 2023-9-1 5:22:17 Using native Eigen implementation, no BLAS overload \r\n",
       "T00 ERR ...  Molecule Coordinates [A] \r\n",
       "T00 ERR ...   C   +30.3000 +1.2704 +5.5205\r\n",
       "T00 ERR ...   H   +31.2392 +1.4802 +6.0301\r\n",
       "T00 ERR ...   H   +30.4910 +0.6554 +4.6433\r\n",
       "T00 ERR ...   H   +29.8500 +2.2100 +5.2100\r\n",
       "T00 ERR ...   H   +29.6200 +0.7500 +6.2000\r\n",
-      "T00 ERR ... 2023-8-25 5:24:27 Loaded DFT Basis Set 3-21G with 17 functions\r\n",
-      "T00 ERR ... 2023-8-25 5:24:27 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
-      "T00 ERR ... 2023-8-25 5:24:27 Total number of electrons: 10\r\n",
-      "T00 ERR ... 2023-8-25 5:24:27 Smallest value of AOOverlap matrix is 0.03364074275\r\n",
-      "T00 ERR ... 2023-8-25 5:24:27 Removed 0 basisfunction from inverse overlap matrix\r\n",
-      "T00 ERR ... 2023-8-25 5:24:27 Convergence Options:\r\n",
+      "T00 ERR ... 2023-9-1 5:22:17 Loaded DFT Basis Set 3-21G with 17 functions\r\n",
+      "T00 ERR ... 2023-9-1 5:22:17 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
+      "T00 ERR ... 2023-9-1 5:22:17 Total number of electrons: 10\r\n",
+      "T00 ERR ... 2023-9-1 5:22:17 Smallest value of AOOverlap matrix is 0.03364074275\r\n",
+      "T00 ERR ... 2023-9-1 5:22:17 Removed 0 basisfunction from inverse overlap matrix\r\n",
+      "T00 ERR ... 2023-9-1 5:22:17 Convergence Options:\r\n",
       "T00 ERR ... \t\t Delta E [Ha]: 1e-07\r\n",
       "T00 ERR ... \t\t DIIS max error: 1e-07\r\n",
       "T00 ERR ... \t\t DIIS histlength: 20\r\n",
@@ -13110,10 +13110,10 @@
       "T00 ERR ... \t\t Levelshift[Ha]: 0\r\n",
       "T00 ERR ... \t\t Levelshift end: 0.2\r\n",
       "T00 ERR ... \t\t Mixing Parameter alpha: 0.7\r\n",
-      "T00 ERR ... 2023-8-25 5:24:27 Setup invariant parts of Electron Repulsion integrals \r\n",
-      "T00 ERR ... 2023-8-25 5:24:27 Constructed independent particle hamiltonian \r\n",
-      "T00 ERR ... 2023-8-25 5:24:27 Nuclear Repulsion Energy is 13.4434088\r\n",
-      "T00 ERR ... 2023-8-25 5:24:27 1350 External sites\r\n",
+      "T00 ERR ... 2023-9-1 5:22:17 Setup invariant parts of Electron Repulsion integrals \r\n",
+      "T00 ERR ... 2023-9-1 5:22:17 Constructed independent particle hamiltonian \r\n",
+      "T00 ERR ... 2023-9-1 5:22:17 Nuclear Repulsion Energy is 13.4434088\r\n",
+      "T00 ERR ... 2023-9-1 5:22:17 1350 External sites\r\n",
       "T00 ERR ...  Name      Coordinates[a0]     charge[e]         dipole[e*a0]    \r\n",
       "T00 ERR ...   C   +63.8902 +7.9543 +11.0171   -0.3282   +0.0023 -0.0026 -0.0071\r\n",
       "T00 ERR ...   H   +62.3892 +6.5470 +10.9796   +0.0824   +0.0017 -0.0006 -0.0018\r\n",
@@ -13167,78 +13167,78 @@
       "T00 ERR ...   H   +63.3627 +17.1020 +18.3492   +0.0819   -0.0014 -0.0007 +0.0011\r\n",
       "T00 ERR ...               ... (1300 sites not displayed)\r\n",
       "\r\n",
-      "T00 ERR ... 2023-8-25 5:24:27 Filled DFT external multipole potential matrix\r\n",
-      "T00 ERR ... 2023-8-25 5:24:27 Nuclei-external site interaction energy 0.0204347161\r\n",
-      "T00 ERR ... 2023-8-25 5:24:27 Using hybrid functional with alpha=0.25\r\n",
-      "T00 ERR ... 2023-8-25 5:24:27 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
-      "T00 ERR ... 2023-8-25 5:24:27 Setup Initial Guess using: atom\r\n",
-      "T00 ERR ... 2023-8-25 5:24:27 Calculating atom density for Cadding at \r\n",
+      "T00 ERR ... 2023-9-1 5:22:17 Filled DFT external multipole potential matrix\r\n",
+      "T00 ERR ... 2023-9-1 5:22:17 Nuclei-external site interaction energy 0.0204347161\r\n",
+      "T00 ERR ... 2023-9-1 5:22:17 Using hybrid functional with alpha=0.25\r\n",
+      "T00 ERR ... 2023-9-1 5:22:17 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
+      "T00 ERR ... 2023-9-1 5:22:17 Setup Initial Guess using: atom\r\n",
+      "T00 ERR ... 2023-9-1 5:22:17 Calculating atom density for Cadding at \r\n",
       " position\r\n",
       "\r\n",
-      "T00 ERR ... 2023-8-25 5:24:28 Calculating atom density for Hadding at \r\n",
+      "T00 ERR ... 2023-9-1 5:22:18 Calculating atom density for Hadding at \r\n",
       " position\r\n",
       "\r\n",
-      "T00 ERR ... 2023-8-25 5:24:28 STARTING SCF cycle\r\n",
+      "T00 ERR ... 2023-9-1 5:22:18 STARTING SCF cycle\r\n",
       "T00 ERR ...  --------------------------------------------------------------------------\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:28 Iteration 1 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:28 Total Energy -40.1612759261\r\n",
-      "T00 ERR ... 2023-8-25 5:24:28 DIIs error 0.219710748579\r\n",
-      "T00 ERR ... 2023-8-25 5:24:28 Delta Etot 0\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:28 Iteration 2 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:28 Total Energy -40.197241349\r\n",
-      "T00 ERR ... 2023-8-25 5:24:28 DIIs error 0.128786978886\r\n",
-      "T00 ERR ... 2023-8-25 5:24:28 Delta Etot -0.0359654229422\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:28 Iteration 3 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:28 Total Energy -40.2137381549\r\n",
-      "T00 ERR ... 2023-8-25 5:24:28 DIIs error 0.079343488077\r\n",
-      "T00 ERR ... 2023-8-25 5:24:28 Delta Etot -0.0164968058627\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:28 Iteration 4 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:29 Total Energy -40.2444364958\r\n",
-      "T00 ERR ... 2023-8-25 5:24:29 DIIs error 0.0296179019705\r\n",
-      "T00 ERR ... 2023-8-25 5:24:29 Delta Etot -0.0306983409321\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:29 Iteration 5 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:29 Total Energy -40.2443303494\r\n",
-      "T00 ERR ... 2023-8-25 5:24:29 DIIs error 0.0311897389336\r\n",
-      "T00 ERR ... 2023-8-25 5:24:29 Delta Etot 0.000106146392746\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:29 Iteration 6 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:29 Total Energy -40.2466841197\r\n",
-      "T00 ERR ... 2023-8-25 5:24:29 DIIs error 0.000313148403385\r\n",
-      "T00 ERR ... 2023-8-25 5:24:29 Delta Etot -0.00235377025968\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:29 Iteration 7 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:29 Total Energy -40.246684365\r\n",
-      "T00 ERR ... 2023-8-25 5:24:29 DIIs error 2.08661170749e-05\r\n",
-      "T00 ERR ... 2023-8-25 5:24:29 Delta Etot -2.45316726932e-07\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:29 Iteration 8 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:29 Total Energy -40.2466843652\r\n",
-      "T00 ERR ... 2023-8-25 5:24:29 DIIs error 1.08473724993e-05\r\n",
-      "T00 ERR ... 2023-8-25 5:24:29 Delta Etot -2.62801336248e-10\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:29 Iteration 9 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:29 Total Energy -40.2466843657\r\n",
-      "T00 ERR ... 2023-8-25 5:24:29 DIIs error 3.00657691548e-06\r\n",
-      "T00 ERR ... 2023-8-25 5:24:29 Delta Etot -4.0881076302e-10\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:29 Iteration 10 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:29 Total Energy -40.2466843657\r\n",
-      "T00 ERR ... 2023-8-25 5:24:29 DIIs error 8.27926708107e-07\r\n",
-      "T00 ERR ... 2023-8-25 5:24:29 Delta Etot -3.24789084516e-11\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:29 Iteration 11 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:29 Total Energy -40.2466843657\r\n",
-      "T00 ERR ... 2023-8-25 5:24:29 DIIs error 1.32047856424e-09\r\n",
-      "T00 ERR ... 2023-8-25 5:24:29 Delta Etot -2.45847786573e-12\r\n",
-      "T00 ERR ... 2023-8-25 5:24:29 Total Energy has converged to -2.45847787e-12[Ha] after 11 iterations. DIIS error is converged up to 1.32047856e-09\r\n",
-      "T00 ERR ... 2023-8-25 5:24:29 Final Single Point Energy -40.2466843657 Ha\r\n",
-      "T00 ERR ... 2023-8-25 5:24:29 Final Local Exc contribution -5.18438673299 Ha\r\n",
-      "T00 ERR ... 2023-8-25 5:24:29 Final Non Local Ex contribution -1.6392907273 Ha\r\n",
+      "T00 ERR ... 2023-9-1 5:22:18 Iteration 1 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:18 Total Energy -40.1612759261\r\n",
+      "T00 ERR ... 2023-9-1 5:22:18 DIIs error 0.219710748579\r\n",
+      "T00 ERR ... 2023-9-1 5:22:18 Delta Etot 0\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:18 Iteration 2 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:18 Total Energy -40.197241349\r\n",
+      "T00 ERR ... 2023-9-1 5:22:18 DIIs error 0.128786978886\r\n",
+      "T00 ERR ... 2023-9-1 5:22:18 Delta Etot -0.0359654229423\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:18 Iteration 3 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:18 Total Energy -40.2137381549\r\n",
+      "T00 ERR ... 2023-9-1 5:22:18 DIIs error 0.079343488077\r\n",
+      "T00 ERR ... 2023-9-1 5:22:18 Delta Etot -0.0164968058627\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:18 Iteration 4 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:18 Total Energy -40.2444364958\r\n",
+      "T00 ERR ... 2023-9-1 5:22:18 DIIs error 0.0296179019705\r\n",
+      "T00 ERR ... 2023-9-1 5:22:18 Delta Etot -0.030698340932\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:18 Iteration 5 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:18 Total Energy -40.2443303494\r\n",
+      "T00 ERR ... 2023-9-1 5:22:18 DIIs error 0.0311897389336\r\n",
+      "T00 ERR ... 2023-9-1 5:22:18 Delta Etot 0.000106146392724\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:18 Iteration 6 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:19 Total Energy -40.2466841197\r\n",
+      "T00 ERR ... 2023-9-1 5:22:19 DIIs error 0.000313148403359\r\n",
+      "T00 ERR ... 2023-9-1 5:22:19 Delta Etot -0.00235377025965\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:19 Iteration 7 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:19 Total Energy -40.246684365\r\n",
+      "T00 ERR ... 2023-9-1 5:22:19 DIIs error 2.08661170835e-05\r\n",
+      "T00 ERR ... 2023-9-1 5:22:19 Delta Etot -2.45316734038e-07\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:19 Iteration 8 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:19 Total Energy -40.2466843652\r\n",
+      "T00 ERR ... 2023-9-1 5:22:19 DIIs error 1.08473725074e-05\r\n",
+      "T00 ERR ... 2023-9-1 5:22:19 Delta Etot -2.62751598257e-10\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:19 Iteration 9 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:19 Total Energy -40.2466843657\r\n",
+      "T00 ERR ... 2023-9-1 5:22:19 DIIs error 3.00657691784e-06\r\n",
+      "T00 ERR ... 2023-9-1 5:22:19 Delta Etot -4.08874711866e-10\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:19 Iteration 10 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:19 Total Energy -40.2466843657\r\n",
+      "T00 ERR ... 2023-9-1 5:22:19 DIIs error 8.27926712959e-07\r\n",
+      "T00 ERR ... 2023-9-1 5:22:19 Delta Etot -3.2486013879e-11\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:19 Iteration 11 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:19 Total Energy -40.2466843657\r\n",
+      "T00 ERR ... 2023-9-1 5:22:19 DIIs error 1.32048167469e-09\r\n",
+      "T00 ERR ... 2023-9-1 5:22:19 Delta Etot -2.4797941478e-12\r\n",
+      "T00 ERR ... 2023-9-1 5:22:19 Total Energy has converged to -2.47979415e-12[Ha] after 11 iterations. DIIS error is converged up to 1.32048167e-09\r\n",
+      "T00 ERR ... 2023-9-1 5:22:19 Final Single Point Energy -40.2466843657 Ha\r\n",
+      "T00 ERR ... 2023-9-1 5:22:19 Final Local Exc contribution -5.18438673299 Ha\r\n",
+      "T00 ERR ... 2023-9-1 5:22:19 Final Non Local Ex contribution -1.6392907273 Ha\r\n",
       "T00 ERR ...   Orbital energies: \r\n",
       "T00 ERR ...   index occupation energy(Hartree) \r\n",
       "T00 ERR ...      0      2   -10.1492587942\r\n",
@@ -13258,26 +13258,26 @@
       "T00 ERR ...     14      0   +1.0885031086\r\n",
       "T00 ERR ...     15      0   +1.0894779289\r\n",
       "T00 ERR ...     16      0   +1.7107209314\r\n",
-      "T00 ERR ... 2023-8-25 5:24:29 Electric Dipole is[e*bohr]:\r\n",
+      "T00 ERR ... 2023-9-1 5:22:19 Electric Dipole is[e*bohr]:\r\n",
       "\t\t dx=0.0068494342642\r\n",
       "\t\t dy=0.00921442548664\r\n",
-      "\t\t dz=-0.00812527464213\r\n",
+      "\t\t dz=-0.00812527464214\r\n",
       "T00 ERR ... Writing result to temp.orb\r\n",
-      "T00 ERR ... 2023-8-25 5:24:29 DFT calculation took 2.751366973 seconds.\r\n",
-      "T00 ERR ... 2023-8-25 5:24:29 Evaluating polarregion 1\r\n",
-      "T00 ERR ... 2023-8-25 5:24:29 Evaluating interaction between polarregion 1 and qmregion 0\r\n",
-      "T00 ERR ... 2023-8-25 5:24:30 Evaluating interaction between polarregion 1 and staticregion 2\r\n",
-      "T00 ERR ... 2023-8-25 5:24:30 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n",
-      "T00 ERR ... 2023-8-25 5:24:30 CG: #iterations: 0, estimated error: 1.83589513169e-05\r\n",
+      "T00 ERR ... 2023-9-1 5:22:19 DFT calculation took 2.635655461 seconds.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:19 Evaluating polarregion 1\r\n",
+      "T00 ERR ... 2023-9-1 5:22:19 Evaluating interaction between polarregion 1 and qmregion 0\r\n",
+      "T00 ERR ... 2023-9-1 5:22:20 Evaluating interaction between polarregion 1 and staticregion 2\r\n",
+      "T00 ERR ... 2023-9-1 5:22:20 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:20 CG: #iterations: 0, estimated error: 1.83589513082e-05\r\n",
       "T00 ERR ...   Total static energy [hrt]= 0.0009102654542\r\n",
       "T00 ERR ...   Total polar energy [hrt]= -0.0006099814189\r\n",
       "T00 ERR ...  Total energy [hrt]= 0.0003002840353\r\n",
-      "T00 ERR ... 2023-8-25 5:24:30 Evaluating staticregion 2\r\n",
-      "T00 ERR ... 2023-8-25 5:24:30 Writing checkpoint to checkpoint_iter_3.hdf5\r\n",
-      "T00 ERR ...  Region:qmregion 0 is converged deltaE=-1.488956951e-05 RMS Dmat=2.039532388e-06 MaxDmat=1.056655177e-05\r\n",
-      "T00 ERR ... 2023-8-25 5:24:30 Region:polarregion 1 is converged deltaE=2.832879015e-12\r\n",
-      "T00 ERR ... 2023-8-25 5:24:30 --Total Energy all regions -40.24638408\r\n",
-      "T00 ERR ... 2023-8-25 5:24:30 Job converged after 3 iterations.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:20 Evaluating staticregion 2\r\n",
+      "T00 ERR ... 2023-9-1 5:22:20 Writing checkpoint to checkpoint_iter_3.hdf5\r\n",
+      "T00 ERR ...  Region:qmregion 0 is converged deltaE=-1.488956955e-05 RMS Dmat=2.039532386e-06 MaxDmat=1.056655174e-05\r\n",
+      "T00 ERR ... 2023-9-1 5:22:20 Region:polarregion 1 is converged deltaE=2.832868082e-12\r\n",
+      "T00 ERR ... 2023-9-1 5:22:20 --Total Energy all regions -40.24638408\r\n",
+      "T00 ERR ... 2023-9-1 5:22:20 Job converged after 3 iterations.\r\n",
       "T00 ERR ... Reporting job results\r\n",
       "\r\n",
       "T00 ERR ... Requesting next job\r\n",
@@ -13288,26 +13288,26 @@
       "T00 ERR ... Id: 0 type: qmregion size: 1 charge[e]= 0\r\n",
       "T00 ERR ... Id: 1 type: polarregion size: 92 charge[e]= -5.093148125e-15\r\n",
       "T00 ERR ... Id: 2 type: staticregion size: 178 charge[e]= -9.867107131e-15\r\n",
-      "T00 ERR ... 2023-8-25 5:24:30 Writing jobtopology to QMMM/frame_0/job_1_Methane_0:s1/regions.pdb\r\n",
-      "T00 ERR ... 2023-8-25 5:24:30 --Inter Region SCF Iteration 1 of 50\r\n",
-      "T00 ERR ... 2023-8-25 5:24:30 Evaluating qmregion 0\r\n",
-      "T00 ERR ... 2023-8-25 5:24:30 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
-      "T00 ERR ... 2023-8-25 5:24:30 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
+      "T00 ERR ... 2023-9-1 5:22:20 Writing jobtopology to QMMM/frame_0/job_1_Methane_0:s1/regions.pdb\r\n",
+      "T00 ERR ... 2023-9-1 5:22:20 --Inter Region SCF Iteration 1 of 50\r\n",
+      "T00 ERR ... 2023-9-1 5:22:20 Evaluating qmregion 0\r\n",
+      "T00 ERR ... 2023-9-1 5:22:20 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
+      "T00 ERR ... 2023-9-1 5:22:20 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
       "T00 ERR ... Running DFT calculation\r\n",
-      "T00 ERR ... 2023-8-25 5:24:30 Using 2 threads\r\n",
-      "T00 ERR ... 2023-8-25 5:24:30 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2023-9-1 5:22:20 Using 2 threads\r\n",
+      "T00 ERR ... 2023-9-1 5:22:20 Using native Eigen implementation, no BLAS overload \r\n",
       "T00 ERR ...  Molecule Coordinates [A] \r\n",
       "T00 ERR ...   C   +30.3000 +1.2704 +5.5205\r\n",
       "T00 ERR ...   H   +31.2392 +1.4802 +6.0301\r\n",
       "T00 ERR ...   H   +30.4910 +0.6554 +4.6433\r\n",
       "T00 ERR ...   H   +29.8500 +2.2100 +5.2100\r\n",
       "T00 ERR ...   H   +29.6200 +0.7500 +6.2000\r\n",
-      "T00 ERR ... 2023-8-25 5:24:30 Loaded DFT Basis Set 3-21G with 17 functions\r\n",
-      "T00 ERR ... 2023-8-25 5:24:30 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
-      "T00 ERR ... 2023-8-25 5:24:30 Total number of electrons: 10\r\n",
-      "T00 ERR ... 2023-8-25 5:24:30 Smallest value of AOOverlap matrix is 0.03364074275\r\n",
-      "T00 ERR ... 2023-8-25 5:24:30 Removed 0 basisfunction from inverse overlap matrix\r\n",
-      "T00 ERR ... 2023-8-25 5:24:30 Convergence Options:\r\n",
+      "T00 ERR ... 2023-9-1 5:22:20 Loaded DFT Basis Set 3-21G with 17 functions\r\n",
+      "T00 ERR ... 2023-9-1 5:22:20 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
+      "T00 ERR ... 2023-9-1 5:22:20 Total number of electrons: 10\r\n",
+      "T00 ERR ... 2023-9-1 5:22:20 Smallest value of AOOverlap matrix is 0.03364074275\r\n",
+      "T00 ERR ... 2023-9-1 5:22:20 Removed 0 basisfunction from inverse overlap matrix\r\n",
+      "T00 ERR ... 2023-9-1 5:22:20 Convergence Options:\r\n",
       "T00 ERR ... \t\t Delta E [Ha]: 1e-07\r\n",
       "T00 ERR ... \t\t DIIS max error: 1e-07\r\n",
       "T00 ERR ... \t\t DIIS histlength: 20\r\n",
@@ -13317,10 +13317,10 @@
       "T00 ERR ... \t\t Levelshift[Ha]: 0\r\n",
       "T00 ERR ... \t\t Levelshift end: 0.2\r\n",
       "T00 ERR ... \t\t Mixing Parameter alpha: 0.7\r\n",
-      "T00 ERR ... 2023-8-25 5:24:30 Setup invariant parts of Electron Repulsion integrals \r\n",
-      "T00 ERR ... 2023-8-25 5:24:30 Constructed independent particle hamiltonian \r\n",
-      "T00 ERR ... 2023-8-25 5:24:30 Nuclear Repulsion Energy is 13.4434088\r\n",
-      "T00 ERR ... 2023-8-25 5:24:30 1350 External sites\r\n",
+      "T00 ERR ... 2023-9-1 5:22:20 Setup invariant parts of Electron Repulsion integrals \r\n",
+      "T00 ERR ... 2023-9-1 5:22:20 Constructed independent particle hamiltonian \r\n",
+      "T00 ERR ... 2023-9-1 5:22:20 Nuclear Repulsion Energy is 13.4434088\r\n",
+      "T00 ERR ... 2023-9-1 5:22:20 1350 External sites\r\n",
       "T00 ERR ...  Name      Coordinates[a0]     charge[e]         dipole[e*a0]    \r\n",
       "T00 ERR ...   C   +63.8902 +7.9543 +11.0171   -0.3282   +0.0000 +0.0000 +0.0000\r\n",
       "T00 ERR ...   H   +62.3892 +6.5470 +10.9796   +0.0824   +0.0000 +0.0000 +0.0000\r\n",
@@ -13374,78 +13374,78 @@
       "T00 ERR ...   H   +63.3627 +17.1020 +18.3492   +0.0819   +0.0000 +0.0000 +0.0000\r\n",
       "T00 ERR ...               ... (1300 sites not displayed)\r\n",
       "\r\n",
-      "T00 ERR ... 2023-8-25 5:24:30 Filled DFT external multipole potential matrix\r\n",
-      "T00 ERR ... 2023-8-25 5:24:30 Nuclei-external site interaction energy 0.0204347161\r\n",
-      "T00 ERR ... 2023-8-25 5:24:30 Using hybrid functional with alpha=0.25\r\n",
-      "T00 ERR ... 2023-8-25 5:24:30 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
-      "T00 ERR ... 2023-8-25 5:24:30 Setup Initial Guess using: atom\r\n",
-      "T00 ERR ... 2023-8-25 5:24:30 Calculating atom density for Cadding at \r\n",
+      "T00 ERR ... 2023-9-1 5:22:20 Filled DFT external multipole potential matrix\r\n",
+      "T00 ERR ... 2023-9-1 5:22:20 Nuclei-external site interaction energy 0.0204347161\r\n",
+      "T00 ERR ... 2023-9-1 5:22:20 Using hybrid functional with alpha=0.25\r\n",
+      "T00 ERR ... 2023-9-1 5:22:20 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
+      "T00 ERR ... 2023-9-1 5:22:20 Setup Initial Guess using: atom\r\n",
+      "T00 ERR ... 2023-9-1 5:22:20 Calculating atom density for Cadding at \r\n",
       " position\r\n",
       "\r\n",
-      "T00 ERR ... 2023-8-25 5:24:31 Calculating atom density for Hadding at \r\n",
+      "T00 ERR ... 2023-9-1 5:22:21 Calculating atom density for Hadding at \r\n",
       " position\r\n",
       "\r\n",
-      "T00 ERR ... 2023-8-25 5:24:32 STARTING SCF cycle\r\n",
+      "T00 ERR ... 2023-9-1 5:22:21 STARTING SCF cycle\r\n",
       "T00 ERR ...  --------------------------------------------------------------------------\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:32 Iteration 1 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:32 Total Energy -40.1570486273\r\n",
-      "T00 ERR ... 2023-8-25 5:24:32 DIIs error 0.219689889334\r\n",
-      "T00 ERR ... 2023-8-25 5:24:32 Delta Etot 0\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:32 Iteration 2 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:32 Total Energy -40.1929958671\r\n",
-      "T00 ERR ... 2023-8-25 5:24:32 DIIs error 0.128777833988\r\n",
-      "T00 ERR ... 2023-8-25 5:24:32 Delta Etot -0.0359472398464\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:32 Iteration 3 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:32 Total Energy -40.209483865\r\n",
-      "T00 ERR ... 2023-8-25 5:24:32 DIIs error 0.0793411431108\r\n",
-      "T00 ERR ... 2023-8-25 5:24:32 Delta Etot -0.016487997892\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:32 Iteration 4 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:32 Total Energy -40.2401676261\r\n",
-      "T00 ERR ... 2023-8-25 5:24:32 DIIs error 0.0296047735871\r\n",
-      "T00 ERR ... 2023-8-25 5:24:32 Delta Etot -0.0306837610599\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:32 Iteration 5 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:32 Total Energy -40.24006075\r\n",
-      "T00 ERR ... 2023-8-25 5:24:32 DIIs error 0.0311802824608\r\n",
-      "T00 ERR ... 2023-8-25 5:24:32 Delta Etot 0.00010687603767\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:32 Iteration 6 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:32 Total Energy -40.2424135955\r\n",
-      "T00 ERR ... 2023-8-25 5:24:32 DIIs error 0.000315586011646\r\n",
-      "T00 ERR ... 2023-8-25 5:24:32 Delta Etot -0.0023528454587\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:32 Iteration 7 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:32 Total Energy -40.2424138448\r\n",
-      "T00 ERR ... 2023-8-25 5:24:32 DIIs error 2.0870028727e-05\r\n",
-      "T00 ERR ... 2023-8-25 5:24:32 Delta Etot -2.49285413645e-07\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:32 Iteration 8 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:33 Total Energy -40.242413845\r\n",
-      "T00 ERR ... 2023-8-25 5:24:33 DIIs error 1.08550543416e-05\r\n",
-      "T00 ERR ... 2023-8-25 5:24:33 Delta Etot -2.62275534624e-10\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:33 Iteration 9 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:33 Total Energy -40.2424138454\r\n",
-      "T00 ERR ... 2023-8-25 5:24:33 DIIs error 3.00317797273e-06\r\n",
-      "T00 ERR ... 2023-8-25 5:24:33 Delta Etot -4.09755784858e-10\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:33 Iteration 10 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:33 Total Energy -40.2424138455\r\n",
-      "T00 ERR ... 2023-8-25 5:24:33 DIIs error 8.25971381844e-07\r\n",
-      "T00 ERR ... 2023-8-25 5:24:33 Delta Etot -3.22231130667e-11\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:33 Iteration 11 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:33 Total Energy -40.2424138455\r\n",
-      "T00 ERR ... 2023-8-25 5:24:33 DIIs error 1.31690802602e-09\r\n",
-      "T00 ERR ... 2023-8-25 5:24:33 Delta Etot -2.60058641288e-12\r\n",
-      "T00 ERR ... 2023-8-25 5:24:33 Total Energy has converged to -2.60058641e-12[Ha] after 11 iterations. DIIS error is converged up to 1.31690803e-09\r\n",
-      "T00 ERR ... 2023-8-25 5:24:33 Final Single Point Energy -40.2424138455 Ha\r\n",
-      "T00 ERR ... 2023-8-25 5:24:33 Final Local Exc contribution -5.18435611699 Ha\r\n",
-      "T00 ERR ... 2023-8-25 5:24:33 Final Non Local Ex contribution -1.63928269767 Ha\r\n",
+      "T00 ERR ... 2023-9-1 5:22:21 Iteration 1 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:21 Total Energy -40.1570486273\r\n",
+      "T00 ERR ... 2023-9-1 5:22:21 DIIs error 0.219689889334\r\n",
+      "T00 ERR ... 2023-9-1 5:22:21 Delta Etot 0\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:21 Iteration 2 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:21 Total Energy -40.1929958671\r\n",
+      "T00 ERR ... 2023-9-1 5:22:21 DIIs error 0.128777833988\r\n",
+      "T00 ERR ... 2023-9-1 5:22:21 Delta Etot -0.0359472398464\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:21 Iteration 3 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:22 Total Energy -40.209483865\r\n",
+      "T00 ERR ... 2023-9-1 5:22:22 DIIs error 0.0793411431108\r\n",
+      "T00 ERR ... 2023-9-1 5:22:22 Delta Etot -0.016487997892\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:22 Iteration 4 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:22 Total Energy -40.2401676261\r\n",
+      "T00 ERR ... 2023-9-1 5:22:22 DIIs error 0.0296047735871\r\n",
+      "T00 ERR ... 2023-9-1 5:22:22 Delta Etot -0.0306837610599\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:22 Iteration 5 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:22 Total Energy -40.24006075\r\n",
+      "T00 ERR ... 2023-9-1 5:22:22 DIIs error 0.0311802824608\r\n",
+      "T00 ERR ... 2023-9-1 5:22:22 Delta Etot 0.000106876037691\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:22 Iteration 6 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:22 Total Energy -40.2424135955\r\n",
+      "T00 ERR ... 2023-9-1 5:22:22 DIIs error 0.000315586011693\r\n",
+      "T00 ERR ... 2023-9-1 5:22:22 Delta Etot -0.0023528454587\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:22 Iteration 7 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:22 Total Energy -40.2424138448\r\n",
+      "T00 ERR ... 2023-9-1 5:22:22 DIIs error 2.08700287253e-05\r\n",
+      "T00 ERR ... 2023-9-1 5:22:22 Delta Etot -2.49285456277e-07\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:22 Iteration 8 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:22 Total Energy -40.242413845\r\n",
+      "T00 ERR ... 2023-9-1 5:22:22 DIIs error 1.08550543308e-05\r\n",
+      "T00 ERR ... 2023-9-1 5:22:22 Delta Etot -2.62197374923e-10\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:22 Iteration 9 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:22 Total Energy -40.2424138454\r\n",
+      "T00 ERR ... 2023-9-1 5:22:22 DIIs error 3.00317797179e-06\r\n",
+      "T00 ERR ... 2023-9-1 5:22:22 Delta Etot -4.09791311995e-10\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:22 Iteration 10 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:22 Total Energy -40.2424138455\r\n",
+      "T00 ERR ... 2023-9-1 5:22:22 DIIs error 8.25971377219e-07\r\n",
+      "T00 ERR ... 2023-9-1 5:22:22 Delta Etot -3.22586402035e-11\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:22 Iteration 11 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:23 Total Energy -40.2424138455\r\n",
+      "T00 ERR ... 2023-9-1 5:22:23 DIIs error 1.31692199662e-09\r\n",
+      "T00 ERR ... 2023-9-1 5:22:23 Delta Etot -2.52953213931e-12\r\n",
+      "T00 ERR ... 2023-9-1 5:22:23 Total Energy has converged to -2.52953214e-12[Ha] after 11 iterations. DIIS error is converged up to 1.316922e-09\r\n",
+      "T00 ERR ... 2023-9-1 5:22:23 Final Single Point Energy -40.2424138455 Ha\r\n",
+      "T00 ERR ... 2023-9-1 5:22:23 Final Local Exc contribution -5.18435611699 Ha\r\n",
+      "T00 ERR ... 2023-9-1 5:22:23 Final Non Local Ex contribution -1.63928269767 Ha\r\n",
       "T00 ERR ...   Orbital energies: \r\n",
       "T00 ERR ...   index occupation energy(Hartree) \r\n",
       "T00 ERR ...      0      2   -10.1489317519\r\n",
@@ -13465,17 +13465,17 @@
       "T00 ERR ...     14      0   +1.0887857975\r\n",
       "T00 ERR ...     15      0   +1.0898327458\r\n",
       "T00 ERR ...     16      0   +1.7110608067\r\n",
-      "T00 ERR ... 2023-8-25 5:24:33 Electric Dipole is[e*bohr]:\r\n",
-      "\t\t dx=0.00699744426794\r\n",
+      "T00 ERR ... 2023-9-1 5:22:23 Electric Dipole is[e*bohr]:\r\n",
+      "\t\t dx=0.00699744426793\r\n",
       "\t\t dy=0.00987002179615\r\n",
       "\t\t dz=-0.00920995433495\r\n",
       "T00 ERR ... Writing result to temp.orb\r\n",
-      "T00 ERR ... 2023-8-25 5:24:33 DFT calculation took 2.784458347 seconds.\r\n",
-      "T00 ERR ... 2023-8-25 5:24:33 RPA level range [0:16]\r\n",
-      "T00 ERR ... 2023-8-25 5:24:33 GW  level range [0:16]\r\n",
-      "T00 ERR ... 2023-8-25 5:24:33 BSE level range occ[0:4]  virt[5:16]\r\n",
+      "T00 ERR ... 2023-9-1 5:22:23 DFT calculation took 2.673153936 seconds.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:23 RPA level range [0:16]\r\n",
+      "T00 ERR ... 2023-9-1 5:22:23 GW  level range [0:16]\r\n",
+      "T00 ERR ... 2023-9-1 5:22:23 BSE level range occ[0:4]  virt[5:16]\r\n",
       "T00 ERR ...  BSE type: full\r\n",
-      "T00 ERR ... 2023-8-25 5:24:33 BSE Hamiltonian has size 120x120\r\n",
+      "T00 ERR ... 2023-9-1 5:22:23 BSE Hamiltonian has size 120x120\r\n",
       "T00 ERR ...  BSE without Hqp offdiagonal elements\r\n",
       "T00 ERR ...  Running GW as: G0W0\r\n",
       "T00 ERR ...  qp_sc_limit [Hartree]: 1e-05\r\n",
@@ -13490,26 +13490,26 @@
       "T00 ERR ...  QP solver: grid\r\n",
       "T00 ERR ...  QP grid steps: 1001\r\n",
       "T00 ERR ...  QP grid spacing: 0.001\r\n",
-      "T00 ERR ... 2023-8-25 5:24:33 Using 2 threads\r\n",
-      "T00 ERR ... 2023-8-25 5:24:33 Using native Eigen implementation, no BLAS overload \r\n",
-      "T00 ERR ... 2023-8-25 5:24:33 Molecule Coordinates [A] \r\n",
+      "T00 ERR ... 2023-9-1 5:22:23 Using 2 threads\r\n",
+      "T00 ERR ... 2023-9-1 5:22:23 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2023-9-1 5:22:23 Molecule Coordinates [A] \r\n",
       "T00 ERR ...     0    C   30.3000 1.2704 5.5205\r\n",
       "T00 ERR ...     1    H   31.2392 1.4802 6.0301\r\n",
       "T00 ERR ...     2    H   30.4910 0.6554 4.6433\r\n",
       "T00 ERR ...     3    H   29.8500 2.2100 5.2100\r\n",
       "T00 ERR ...     4    H   29.6200 0.7500 6.2000\r\n",
-      "T00 ERR ... 2023-8-25 5:24:33 DFT data was created by xtp\r\n",
-      "T00 ERR ... 2023-8-25 5:24:33 Loaded DFT Basis Set 3-21G\r\n",
-      "T00 ERR ... 2023-8-25 5:24:33 Filled DFT Basis of size 17\r\n",
-      "T00 ERR ... 2023-8-25 5:24:33 Loaded Auxbasis Set aux-def2-svp\r\n",
-      "T00 ERR ... 2023-8-25 5:24:33 Filled Auxbasis of size 104\r\n",
-      "T00 ERR ... 2023-8-25 5:24:33 Calculating Mmn_beta (3-center-repulsion x orbitals)  \r\n",
-      "T00 ERR ... 2023-8-25 5:24:33 Calculated Mmn_beta (3-center-repulsion x orbitals)  \r\n",
-      "T00 ERR ... 2023-8-25 5:24:33 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH\r\n",
-      "T00 ERR ... 2023-8-25 5:24:33 Set hybrid exchange factor: 0.25\r\n",
-      "T00 ERR ... 2023-8-25 5:24:33 Calculated exchange-correlation expectation values \r\n",
-      "T00 ERR ... 2023-8-25 5:24:33 Calculated Hartree exchange contribution\r\n",
-      "T00 ERR ... 2023-8-25 5:24:33 Scissor shifting DFT energies by: 0 Hrt\r\n",
+      "T00 ERR ... 2023-9-1 5:22:23 DFT data was created by xtp\r\n",
+      "T00 ERR ... 2023-9-1 5:22:23 Loaded DFT Basis Set 3-21G\r\n",
+      "T00 ERR ... 2023-9-1 5:22:23 Filled DFT Basis of size 17\r\n",
+      "T00 ERR ... 2023-9-1 5:22:23 Loaded Auxbasis Set aux-def2-svp\r\n",
+      "T00 ERR ... 2023-9-1 5:22:23 Filled Auxbasis of size 104\r\n",
+      "T00 ERR ... 2023-9-1 5:22:23 Calculating Mmn_beta (3-center-repulsion x orbitals)  \r\n",
+      "T00 ERR ... 2023-9-1 5:22:23 Calculated Mmn_beta (3-center-repulsion x orbitals)  \r\n",
+      "T00 ERR ... 2023-9-1 5:22:23 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH\r\n",
+      "T00 ERR ... 2023-9-1 5:22:23 Set hybrid exchange factor: 0.25\r\n",
+      "T00 ERR ... 2023-9-1 5:22:23 Calculated exchange-correlation expectation values \r\n",
+      "T00 ERR ... 2023-9-1 5:22:23 Calculated Hartree exchange contribution\r\n",
+      "T00 ERR ... 2023-9-1 5:22:23 Scissor shifting DFT energies by: 0 Hrt\r\n",
       "T00 ERR ...   ====== Perturbative quasiparticle energies (Hartree) ====== \r\n",
       "T00 ERR ...    DeltaHLGap = +0.215366 Hartree\r\n",
       "T00 ERR ...   Level =    0 DFT = -10.1489 VXC = -1.7031 S-X = -2.6689 S-C = +0.5631 GWA = -10.5516\r\n",
@@ -13529,8 +13529,8 @@
       "T00 ERR ...   Level =   14 DFT = +1.0888 VXC = -0.3952 S-X = -0.1270 S-C = -0.1725 GWA = +1.1844\r\n",
       "T00 ERR ...   Level =   15 DFT = +1.0898 VXC = -0.3955 S-X = -0.1272 S-C = -0.1729 GWA = +1.1853\r\n",
       "T00 ERR ...   Level =   16 DFT = +1.7111 VXC = -0.3559 S-X = -0.1045 S-C = -0.0295 GWA = +1.9329\r\n",
-      "T00 ERR ... 2023-8-25 5:24:33 Calculated offdiagonal part of Sigma  \r\n",
-      "T00 ERR ... 2023-8-25 5:24:33 Full quasiparticle Hamiltonian  \r\n",
+      "T00 ERR ... 2023-9-1 5:22:23 Calculated offdiagonal part of Sigma  \r\n",
+      "T00 ERR ... 2023-9-1 5:22:23 Full quasiparticle Hamiltonian  \r\n",
       "T00 ERR ...   ====== Diagonalized quasiparticle energies (Hartree) ====== \r\n",
       "T00 ERR ...   Level =    0 PQP = -10.551641 DQP = -10.551825 \r\n",
       "T00 ERR ...   Level =    1 PQP = -0.825202 DQP = -0.825580 \r\n",
@@ -13549,133 +13549,133 @@
       "T00 ERR ...   Level =   14 PQP = +1.184423 DQP = +1.189876 \r\n",
       "T00 ERR ...   Level =   15 PQP = +1.185290 DQP = +1.289399 \r\n",
       "T00 ERR ...   Level =   16 PQP = +1.932946 DQP = +1.946737 \r\n",
-      "T00 ERR ... 2023-8-25 5:24:33 Diagonalized QP Hamiltonian  \r\n",
-      "T00 ERR ... 2023-8-25 5:24:33 GW calculation took 0.198349488 seconds.\r\n",
-      "T00 ERR ... 2023-8-25 5:24:33 Setup Full triplet hamiltonian \r\n",
-      "T00 ERR ... 2023-8-25 5:24:33 Davidson Solver using 2 threads.\r\n",
-      "T00 ERR ... 2023-8-25 5:24:33 Tolerance : 0.0001\r\n",
-      "T00 ERR ... 2023-8-25 5:24:33 DPR Correction\r\n",
-      "T00 ERR ... 2023-8-25 5:24:33 Matrix size : 120x120\r\n",
-      "T00 ERR ... 2023-8-25 5:24:33 iter\tSearch Space\tNorm\r\n",
-      "T00 ERR ... 2023-8-25 5:24:33    0           20 \t 1.31e-01 \t  0.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:24:33    1           35 \t 1.50e-02 \t  0.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:24:33    2           50 \t 8.18e-04 \t 20.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:24:33    3           61 \t 7.36e-05 \t 100.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:24:33 Davidson converged after 3 iterations.\r\n",
-      "T00 ERR ... 2023-8-25 5:24:33-----------------------------------\r\n",
-      "T00 ERR ... 2023-8-25 5:24:33- Davidson ran for 0.012121207secs.\r\n",
-      "T00 ERR ... 2023-8-25 5:24:33-----------------------------------\r\n",
-      "T00 ERR ... 2023-8-25 5:24:33 Solved BSE for triplets \r\n",
+      "T00 ERR ... 2023-9-1 5:22:23 Diagonalized QP Hamiltonian  \r\n",
+      "T00 ERR ... 2023-9-1 5:22:23 GW calculation took 0.19061042 seconds.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:23 Setup Full triplet hamiltonian \r\n",
+      "T00 ERR ... 2023-9-1 5:22:23 Davidson Solver using 2 threads.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:23 Tolerance : 0.0001\r\n",
+      "T00 ERR ... 2023-9-1 5:22:23 DPR Correction\r\n",
+      "T00 ERR ... 2023-9-1 5:22:23 Matrix size : 120x120\r\n",
+      "T00 ERR ... 2023-9-1 5:22:23 iter\tSearch Space\tNorm\r\n",
+      "T00 ERR ... 2023-9-1 5:22:23    0           20 \t 1.31e-01 \t  0.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:22:23    1           35 \t 1.50e-02 \t  0.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:22:23    2           50 \t 8.18e-04 \t 20.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:22:23    3           61 \t 7.36e-05 \t 100.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:22:23 Davidson converged after 3 iterations.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:23-----------------------------------\r\n",
+      "T00 ERR ... 2023-9-1 5:22:23- Davidson ran for 0.011868513secs.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:23-----------------------------------\r\n",
+      "T00 ERR ... 2023-9-1 5:22:23 Solved BSE for triplets \r\n",
       "T00 ERR ...   ====== triplet energies (eV) ====== \r\n",
-      "T00 ERR ...   T =    1 Omega = +11.665683099747 eV  lamdba = +106.29 nm <FT> = +23.0868 <K_d> = -11.4212\r\n",
+      "T00 ERR ...   T =    1 Omega = +11.665683099748 eV  lamdba = +106.29 nm <FT> = +23.0868 <K_d> = -11.4212\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =    2 Omega = +11.774993919837 eV  lamdba = +105.31 nm <FT> = +23.0191 <K_d> = -11.2441\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =    3 Omega = +11.809072655179 eV  lamdba = +105.00 nm <FT> = +22.3312 <K_d> = -10.5221\r\n",
+      "T00 ERR ...   T =    3 Omega = +11.809072655180 eV  lamdba = +105.00 nm <FT> = +22.3312 <K_d> = -10.5221\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =    4 Omega = +11.826313083826 eV  lamdba = +104.85 nm <FT> = +22.2631 <K_d> = -10.4368\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =    5 Omega = +13.748833475294 eV  lamdba = +90.19 nm <FT> = +22.2967 <K_d> = -8.5479\r\n",
+      "T00 ERR ...   T =    5 Omega = +13.748833475295 eV  lamdba = +90.19 nm <FT> = +22.2967 <K_d> = -8.5479\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =    6 Omega = +13.797778403064 eV  lamdba = +89.87 nm <FT> = +22.3234 <K_d> = -8.5257\r\n",
+      "T00 ERR ...   T =    6 Omega = +13.797778403065 eV  lamdba = +89.87 nm <FT> = +22.3234 <K_d> = -8.5257\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =    7 Omega = +13.888802782729 eV  lamdba = +89.28 nm <FT> = +22.3631 <K_d> = -8.4743\r\n",
+      "T00 ERR ...   T =    7 Omega = +13.888802782730 eV  lamdba = +89.28 nm <FT> = +22.3631 <K_d> = -8.4743\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =    8 Omega = +14.201880421707 eV  lamdba = +87.31 nm <FT> = +22.8286 <K_d> = -8.6267\r\n",
+      "T00 ERR ...   T =    8 Omega = +14.201880421708 eV  lamdba = +87.31 nm <FT> = +22.8286 <K_d> = -8.6267\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+1    : 53.2%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =    9 Omega = +14.219654864024 eV  lamdba = +87.20 nm <FT> = +22.8548 <K_d> = -8.6351\r\n",
+      "T00 ERR ...   T =    9 Omega = +14.219654864025 eV  lamdba = +87.20 nm <FT> = +22.8548 <K_d> = -8.6351\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   10 Omega = +14.350510850863 eV  lamdba = +86.41 nm <FT> = +22.8512 <K_d> = -8.5007\r\n",
+      "T00 ERR ...   T =   10 Omega = +14.350510850864 eV  lamdba = +86.41 nm <FT> = +22.8512 <K_d> = -8.5007\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ... 2023-8-25 5:24:33 Setup Full singlet hamiltonian \r\n",
-      "T00 ERR ... 2023-8-25 5:24:33 Davidson Solver using 2 threads.\r\n",
-      "T00 ERR ... 2023-8-25 5:24:33 Tolerance : 0.0001\r\n",
-      "T00 ERR ... 2023-8-25 5:24:33 DPR Correction\r\n",
-      "T00 ERR ... 2023-8-25 5:24:33 Matrix size : 120x120\r\n",
-      "T00 ERR ... 2023-8-25 5:24:33 iter\tSearch Space\tNorm\r\n",
-      "T00 ERR ... 2023-8-25 5:24:33    0           20 \t 1.27e-01 \t  0.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:24:33    1           35 \t 1.28e-02 \t  0.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:24:33    2           50 \t 9.49e-04 \t 50.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:24:33    3           60 \t 3.43e-05 \t 100.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:24:33 Davidson converged after 3 iterations.\r\n",
-      "T00 ERR ... 2023-8-25 5:24:33-----------------------------------\r\n",
-      "T00 ERR ... 2023-8-25 5:24:33- Davidson ran for 0.012371212secs.\r\n",
-      "T00 ERR ... 2023-8-25 5:24:33-----------------------------------\r\n",
-      "T00 ERR ... 2023-8-25 5:24:33 Solved BSE for singlets \r\n",
+      "T00 ERR ... 2023-9-1 5:22:23 Setup Full singlet hamiltonian \r\n",
+      "T00 ERR ... 2023-9-1 5:22:23 Davidson Solver using 2 threads.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:23 Tolerance : 0.0001\r\n",
+      "T00 ERR ... 2023-9-1 5:22:23 DPR Correction\r\n",
+      "T00 ERR ... 2023-9-1 5:22:23 Matrix size : 120x120\r\n",
+      "T00 ERR ... 2023-9-1 5:22:23 iter\tSearch Space\tNorm\r\n",
+      "T00 ERR ... 2023-9-1 5:22:23    0           20 \t 1.27e-01 \t  0.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:22:23    1           35 \t 1.28e-02 \t  0.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:22:23    2           50 \t 9.49e-04 \t 50.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:22:23    3           60 \t 3.43e-05 \t 100.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:22:23 Davidson converged after 3 iterations.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:23-----------------------------------\r\n",
+      "T00 ERR ... 2023-9-1 5:22:23- Davidson ran for 0.012301414secs.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:23-----------------------------------\r\n",
+      "T00 ERR ... 2023-9-1 5:22:23 Solved BSE for singlets \r\n",
       "T00 ERR ...   ====== singlet energies (eV) ====== \r\n",
       "T00 ERR ...   S =    1 Omega = +13.885549497860 eV  lamdba = +89.30 nm <FT> = +21.2565 <K_x> = +1.0501 <K_d> = -8.4211\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.5170 dy = +0.4953 dz = -0.3960 |d|^2 = +0.6694 f = +0.2277\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.5170 dy = -0.4953 dz = +0.3960 |d|^2 = +0.6694 f = +0.2277\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+0    : 99.6%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    2 Omega = +13.922940673030 eV  lamdba = +89.06 nm <FT> = +21.2950 <K_x> = +1.0609 <K_d> = -8.4329\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.2393 dy = +0.6283 dz = +0.4921 |d|^2 = +0.6942 f = +0.2368\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.2393 dy = -0.6283 dz = -0.4921 |d|^2 = +0.6942 f = +0.2368\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+0    : 99.4%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    3 Omega = +13.951056700174 eV  lamdba = +88.88 nm <FT> = +21.3243 <K_x> = +1.1321 <K_d> = -8.5054\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.6421 dy = +0.2429 dz = -0.5842 |d|^2 = +0.8127 f = +0.2778\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+0    : 99.5%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =    4 Omega = +14.588375602345 eV  lamdba = +85.00 nm <FT> = +22.7977 <K_x> = +0.2774 <K_d> = -8.4867\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1094 dy = +0.0315 dz = -0.0353 |d|^2 = +0.0142 f = +0.0051\r\n",
+      "T00 ERR ...   S =    4 Omega = +14.588375602346 eV  lamdba = +85.00 nm <FT> = +22.7977 <K_x> = +0.2774 <K_d> = -8.4867\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1094 dy = -0.0315 dz = +0.0353 |d|^2 = +0.0142 f = +0.0051\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+1    : 58.7%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =    5 Omega = +14.611884246653 eV  lamdba = +84.86 nm <FT> = +22.8232 <K_x> = +0.2741 <K_d> = -8.4854\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0014 dy = -0.0784 dz = -0.0871 |d|^2 = +0.0137 f = +0.0049\r\n",
+      "T00 ERR ...   S =    5 Omega = +14.611884246654 eV  lamdba = +84.86 nm <FT> = +22.8232 <K_x> = +0.2741 <K_d> = -8.4854\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0014 dy = +0.0784 dz = +0.0871 |d|^2 = +0.0137 f = +0.0049\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    6 Omega = +14.625393269080 eV  lamdba = +84.78 nm <FT> = +22.8467 <K_x> = +0.2585 <K_d> = -8.4797\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0126 dy = -0.0115 dz = -0.0046 |d|^2 = +0.0003 f = +0.0001\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0126 dy = +0.0115 dz = +0.0046 |d|^2 = +0.0003 f = +0.0001\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    7 Omega = +14.968897773932 eV  lamdba = +82.84 nm <FT> = +22.8328 <K_x> = +0.7085 <K_d> = -8.5725\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0255 dy = -0.0025 dz = +0.0434 |d|^2 = +0.0025 f = +0.0009\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =    8 Omega = +14.985587006340 eV  lamdba = +82.75 nm <FT> = +22.8504 <K_x> = +0.7057 <K_d> = -8.5705\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0094 dy = +0.0298 dz = +0.0090 |d|^2 = +0.0011 f = +0.0004\r\n",
+      "T00 ERR ...   S =    8 Omega = +14.985587006341 eV  lamdba = +82.75 nm <FT> = +22.8504 <K_x> = +0.7057 <K_d> = -8.5705\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0094 dy = -0.0298 dz = -0.0090 |d|^2 = +0.0011 f = +0.0004\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =    9 Omega = +16.009228355992 eV  lamdba = +77.46 nm <FT> = +23.1898 <K_x> = +2.2410 <K_d> = -9.4215\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.9436 dy = -0.9034 dz = +0.5293 |d|^2 = +1.9867 f = +0.7792\r\n",
+      "T00 ERR ...   S =    9 Omega = +16.009228355993 eV  lamdba = +77.46 nm <FT> = +23.1898 <K_x> = +2.2410 <K_d> = -9.4215\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.9436 dy = +0.9034 dz = -0.5293 |d|^2 = +1.9867 f = +0.7792\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+1    : 60.0%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   10 Omega = +16.024580356910 eV  lamdba = +77.38 nm <FT> = +23.2167 <K_x> = +2.3086 <K_d> = -9.5007\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -1.0479 dy = +0.9550 dz = -0.2603 |d|^2 = +2.0780 f = +0.8158\r\n",
+      "T00 ERR ...   S =   10 Omega = +16.024580356911 eV  lamdba = +77.38 nm <FT> = +23.2167 <K_x> = +2.3086 <K_d> = -9.5007\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +1.0479 dy = -0.9550 dz = +0.2603 |d|^2 = +2.0780 f = +0.8158\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:33 BSE calculation took 0.02811038 seconds.\r\n",
-      "T00 ERR ... 2023-8-25 5:24:33 GWBSE calculation finished \r\n",
+      "T00 ERR ... 2023-9-1 5:22:23 BSE calculation took 0.027986632 seconds.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:23 GWBSE calculation finished \r\n",
       "T00 ERR ... Filter overlap not used in first iteration as it needs a reference state\r\n",
       "T00 ERR ... No State found by tracker using last state: s1\r\n",
-      "T00 ERR ... 2023-8-25 5:24:33 Evaluating polarregion 1\r\n",
-      "T00 ERR ... 2023-8-25 5:24:33 Evaluating interaction between polarregion 1 and qmregion 0\r\n",
+      "T00 ERR ... 2023-9-1 5:22:23 Evaluating polarregion 1\r\n",
+      "T00 ERR ... 2023-9-1 5:22:23 Evaluating interaction between polarregion 1 and qmregion 0\r\n",
       "T00 ERR ... Next State is: s1\r\n",
-      "T00 ERR ... 2023-8-25 5:24:34 Evaluating interaction between polarregion 1 and staticregion 2\r\n",
-      "T00 ERR ... 2023-8-25 5:24:34 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n",
-      "T00 ERR ... 2023-8-25 5:24:34 CG: #iterations: 6, estimated error: 2.1616342707e-05\r\n",
+      "T00 ERR ... 2023-9-1 5:22:23 Evaluating interaction between polarregion 1 and staticregion 2\r\n",
+      "T00 ERR ... 2023-9-1 5:22:23 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:23 CG: #iterations: 6, estimated error: 2.1616342707e-05\r\n",
       "T00 ERR ...   Total static energy [hrt]= 0.0009102654542\r\n",
       "T00 ERR ...   Total polar energy [hrt]= 0.0001193903899\r\n",
       "T00 ERR ...  Total energy [hrt]= 0.001029655844\r\n",
-      "T00 ERR ... 2023-8-25 5:24:34 Evaluating staticregion 2\r\n",
-      "T00 ERR ... 2023-8-25 5:24:34 Writing checkpoint to checkpoint_iter_1.hdf5\r\n",
+      "T00 ERR ... 2023-9-1 5:22:23 Evaluating staticregion 2\r\n",
+      "T00 ERR ... 2023-9-1 5:22:23 Writing checkpoint to checkpoint_iter_1.hdf5\r\n",
       "T00 ERR ...  Region:qmregion 0 is not converged deltaE=-39.73212931 RMS Dmat=0.5787798587 MaxDmat=6.406590116\r\n",
-      "T00 ERR ... 2023-8-25 5:24:34 Region:polarregion 1 is not converged deltaE=0.001029655844\r\n",
-      "T00 ERR ... 2023-8-25 5:24:34 --Total Energy all regions -39.73109965\r\n",
-      "T00 ERR ... 2023-8-25 5:24:34 --Inter Region SCF Iteration 2 of 50\r\n",
-      "T00 ERR ... 2023-8-25 5:24:34 Evaluating qmregion 0\r\n",
-      "T00 ERR ... 2023-8-25 5:24:34 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
-      "T00 ERR ... 2023-8-25 5:24:34 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
+      "T00 ERR ... 2023-9-1 5:22:23 Region:polarregion 1 is not converged deltaE=0.001029655844\r\n",
+      "T00 ERR ... 2023-9-1 5:22:23 --Total Energy all regions -39.73109965\r\n",
+      "T00 ERR ... 2023-9-1 5:22:23 --Inter Region SCF Iteration 2 of 50\r\n",
+      "T00 ERR ... 2023-9-1 5:22:23 Evaluating qmregion 0\r\n",
+      "T00 ERR ... 2023-9-1 5:22:23 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
+      "T00 ERR ... 2023-9-1 5:22:23 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
       "T00 ERR ... Running DFT calculation\r\n",
-      "T00 ERR ... 2023-8-25 5:24:34 Using 2 threads\r\n",
-      "T00 ERR ... 2023-8-25 5:24:34 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2023-9-1 5:22:23 Using 2 threads\r\n",
+      "T00 ERR ... 2023-9-1 5:22:23 Using native Eigen implementation, no BLAS overload \r\n",
       "T00 ERR ...  Molecule Coordinates [A] \r\n",
       "T00 ERR ...   C   +30.3000 +1.2704 +5.5205\r\n",
       "T00 ERR ...   H   +31.2392 +1.4802 +6.0301\r\n",
       "T00 ERR ...   H   +30.4910 +0.6554 +4.6433\r\n",
       "T00 ERR ...   H   +29.8500 +2.2100 +5.2100\r\n",
       "T00 ERR ...   H   +29.6200 +0.7500 +6.2000\r\n",
-      "T00 ERR ... 2023-8-25 5:24:34 Loaded DFT Basis Set 3-21G with 17 functions\r\n",
-      "T00 ERR ... 2023-8-25 5:24:34 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
-      "T00 ERR ... 2023-8-25 5:24:34 Total number of electrons: 10\r\n",
-      "T00 ERR ... 2023-8-25 5:24:34 Smallest value of AOOverlap matrix is 0.03364074275\r\n",
-      "T00 ERR ... 2023-8-25 5:24:34 Removed 0 basisfunction from inverse overlap matrix\r\n",
-      "T00 ERR ... 2023-8-25 5:24:34 Convergence Options:\r\n",
+      "T00 ERR ... 2023-9-1 5:22:23 Loaded DFT Basis Set 3-21G with 17 functions\r\n",
+      "T00 ERR ... 2023-9-1 5:22:23 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
+      "T00 ERR ... 2023-9-1 5:22:23 Total number of electrons: 10\r\n",
+      "T00 ERR ... 2023-9-1 5:22:23 Smallest value of AOOverlap matrix is 0.03364074275\r\n",
+      "T00 ERR ... 2023-9-1 5:22:23 Removed 0 basisfunction from inverse overlap matrix\r\n",
+      "T00 ERR ... 2023-9-1 5:22:23 Convergence Options:\r\n",
       "T00 ERR ... \t\t Delta E [Ha]: 1e-07\r\n",
       "T00 ERR ... \t\t DIIS max error: 1e-07\r\n",
       "T00 ERR ... \t\t DIIS histlength: 20\r\n",
@@ -13685,10 +13685,10 @@
       "T00 ERR ... \t\t Levelshift[Ha]: 0\r\n",
       "T00 ERR ... \t\t Levelshift end: 0.2\r\n",
       "T00 ERR ... \t\t Mixing Parameter alpha: 0.7\r\n",
-      "T00 ERR ... 2023-8-25 5:24:34 Setup invariant parts of Electron Repulsion integrals \r\n",
-      "T00 ERR ... 2023-8-25 5:24:34 Constructed independent particle hamiltonian \r\n",
-      "T00 ERR ... 2023-8-25 5:24:34 Nuclear Repulsion Energy is 13.4434088\r\n",
-      "T00 ERR ... 2023-8-25 5:24:34 1350 External sites\r\n",
+      "T00 ERR ... 2023-9-1 5:22:23 Setup invariant parts of Electron Repulsion integrals \r\n",
+      "T00 ERR ... 2023-9-1 5:22:24 Constructed independent particle hamiltonian \r\n",
+      "T00 ERR ... 2023-9-1 5:22:24 Nuclear Repulsion Energy is 13.4434088\r\n",
+      "T00 ERR ... 2023-9-1 5:22:24 1350 External sites\r\n",
       "T00 ERR ...  Name      Coordinates[a0]     charge[e]         dipole[e*a0]    \r\n",
       "T00 ERR ...   C   +63.8902 +7.9543 +11.0171   -0.3282   +0.0058 -0.0022 -0.0061\r\n",
       "T00 ERR ...   H   +62.3892 +6.5470 +10.9796   +0.0824   +0.0056 -0.0018 +0.0008\r\n",
@@ -13742,78 +13742,78 @@
       "T00 ERR ...   H   +63.3627 +17.1020 +18.3492   +0.0819   -0.0013 -0.0006 +0.0013\r\n",
       "T00 ERR ...               ... (1300 sites not displayed)\r\n",
       "\r\n",
-      "T00 ERR ... 2023-8-25 5:24:34 Filled DFT external multipole potential matrix\r\n",
-      "T00 ERR ... 2023-8-25 5:24:34 Nuclei-external site interaction energy 0.0204347161\r\n",
-      "T00 ERR ... 2023-8-25 5:24:34 Using hybrid functional with alpha=0.25\r\n",
-      "T00 ERR ... 2023-8-25 5:24:34 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
-      "T00 ERR ... 2023-8-25 5:24:34 Setup Initial Guess using: atom\r\n",
-      "T00 ERR ... 2023-8-25 5:24:34 Calculating atom density for Cadding at \r\n",
+      "T00 ERR ... 2023-9-1 5:22:24 Filled DFT external multipole potential matrix\r\n",
+      "T00 ERR ... 2023-9-1 5:22:24 Nuclei-external site interaction energy 0.0204347161\r\n",
+      "T00 ERR ... 2023-9-1 5:22:24 Using hybrid functional with alpha=0.25\r\n",
+      "T00 ERR ... 2023-9-1 5:22:24 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
+      "T00 ERR ... 2023-9-1 5:22:24 Setup Initial Guess using: atom\r\n",
+      "T00 ERR ... 2023-9-1 5:22:24 Calculating atom density for Cadding at \r\n",
       " position\r\n",
       "\r\n",
-      "T00 ERR ... 2023-8-25 5:24:35 Calculating atom density for Hadding at \r\n",
+      "T00 ERR ... 2023-9-1 5:22:25 Calculating atom density for Hadding at \r\n",
       " position\r\n",
       "\r\n",
-      "T00 ERR ... 2023-8-25 5:24:35 STARTING SCF cycle\r\n",
+      "T00 ERR ... 2023-9-1 5:22:25 STARTING SCF cycle\r\n",
       "T00 ERR ...  --------------------------------------------------------------------------\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:35 Iteration 1 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:35 Total Energy -40.14677432\r\n",
-      "T00 ERR ... 2023-8-25 5:24:35 DIIs error 0.219658442692\r\n",
-      "T00 ERR ... 2023-8-25 5:24:35 Delta Etot 0\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:35 Iteration 2 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:35 Total Energy -40.1826940559\r\n",
-      "T00 ERR ... 2023-8-25 5:24:35 DIIs error 0.128764565669\r\n",
-      "T00 ERR ... 2023-8-25 5:24:35 Delta Etot -0.0359197359128\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:35 Iteration 3 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:36 Total Energy -40.1991688244\r\n",
-      "T00 ERR ... 2023-8-25 5:24:36 DIIs error 0.079338018363\r\n",
-      "T00 ERR ... 2023-8-25 5:24:36 Delta Etot -0.0164747684455\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:36 Iteration 4 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:36 Total Energy -40.2298305277\r\n",
-      "T00 ERR ... 2023-8-25 5:24:36 DIIs error 0.0296198858708\r\n",
-      "T00 ERR ... 2023-8-25 5:24:36 Delta Etot -0.030661703319\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:36 Iteration 5 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:36 Total Energy -40.2297226299\r\n",
-      "T00 ERR ... 2023-8-25 5:24:36 DIIs error 0.0311999755746\r\n",
-      "T00 ERR ... 2023-8-25 5:24:36 Delta Etot 0.000107897781895\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:36 Iteration 6 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:36 Total Energy -40.232074057\r\n",
-      "T00 ERR ... 2023-8-25 5:24:36 DIIs error 0.000319005894148\r\n",
-      "T00 ERR ... 2023-8-25 5:24:36 Delta Etot -0.00235142707858\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:36 Iteration 7 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:36 Total Energy -40.2320743119\r\n",
-      "T00 ERR ... 2023-8-25 5:24:36 DIIs error 2.08042243986e-05\r\n",
-      "T00 ERR ... 2023-8-25 5:24:36 Delta Etot -2.54917353004e-07\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:36 Iteration 8 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:36 Total Energy -40.2320743122\r\n",
-      "T00 ERR ... 2023-8-25 5:24:36 DIIs error 1.08535260556e-05\r\n",
-      "T00 ERR ... 2023-8-25 5:24:36 Delta Etot -2.55070631283e-10\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:36 Iteration 9 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:36 Total Energy -40.2320743126\r\n",
-      "T00 ERR ... 2023-8-25 5:24:36 DIIs error 3.02455660643e-06\r\n",
-      "T00 ERR ... 2023-8-25 5:24:36 Delta Etot -4.09137612678e-10\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:36 Iteration 10 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:36 Total Energy -40.2320743126\r\n",
-      "T00 ERR ... 2023-8-25 5:24:36 DIIs error 8.29597277025e-07\r\n",
-      "T00 ERR ... 2023-8-25 5:24:36 Delta Etot -3.27204929818e-11\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:36 Iteration 11 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:37 Total Energy -40.2320743126\r\n",
-      "T00 ERR ... 2023-8-25 5:24:37 DIIs error 1.36675990401e-09\r\n",
-      "T00 ERR ... 2023-8-25 5:24:37 Delta Etot -2.64321897703e-12\r\n",
-      "T00 ERR ... 2023-8-25 5:24:37 Total Energy has converged to -2.64321898e-12[Ha] after 11 iterations. DIIS error is converged up to 1.3667599e-09\r\n",
-      "T00 ERR ... 2023-8-25 5:24:37 Final Single Point Energy -40.2320743126 Ha\r\n",
-      "T00 ERR ... 2023-8-25 5:24:37 Final Local Exc contribution -5.1843025672 Ha\r\n",
-      "T00 ERR ... 2023-8-25 5:24:37 Final Non Local Ex contribution -1.63926814108 Ha\r\n",
+      "T00 ERR ... 2023-9-1 5:22:25 Iteration 1 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:25 Total Energy -40.14677432\r\n",
+      "T00 ERR ... 2023-9-1 5:22:25 DIIs error 0.219658442692\r\n",
+      "T00 ERR ... 2023-9-1 5:22:25 Delta Etot 0\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:25 Iteration 2 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:25 Total Energy -40.1826940559\r\n",
+      "T00 ERR ... 2023-9-1 5:22:25 DIIs error 0.128764565669\r\n",
+      "T00 ERR ... 2023-9-1 5:22:25 Delta Etot -0.0359197359127\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:25 Iteration 3 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:25 Total Energy -40.1991688244\r\n",
+      "T00 ERR ... 2023-9-1 5:22:25 DIIs error 0.079338018363\r\n",
+      "T00 ERR ... 2023-9-1 5:22:25 Delta Etot -0.0164747684455\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:25 Iteration 4 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:25 Total Energy -40.2298305277\r\n",
+      "T00 ERR ... 2023-9-1 5:22:25 DIIs error 0.0296198858708\r\n",
+      "T00 ERR ... 2023-9-1 5:22:25 Delta Etot -0.030661703319\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:25 Iteration 5 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:25 Total Energy -40.2297226299\r\n",
+      "T00 ERR ... 2023-9-1 5:22:25 DIIs error 0.0311999755746\r\n",
+      "T00 ERR ... 2023-9-1 5:22:25 Delta Etot 0.000107897781845\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:25 Iteration 6 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:26 Total Energy -40.232074057\r\n",
+      "T00 ERR ... 2023-9-1 5:22:26 DIIs error 0.000319005894115\r\n",
+      "T00 ERR ... 2023-9-1 5:22:26 Delta Etot -0.00235142707849\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:26 Iteration 7 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:26 Total Energy -40.2320743119\r\n",
+      "T00 ERR ... 2023-9-1 5:22:26 DIIs error 2.08042244167e-05\r\n",
+      "T00 ERR ... 2023-9-1 5:22:26 Delta Etot -2.54917345899e-07\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:26 Iteration 8 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:26 Total Energy -40.2320743122\r\n",
+      "T00 ERR ... 2023-9-1 5:22:26 DIIs error 1.08535260713e-05\r\n",
+      "T00 ERR ... 2023-9-1 5:22:26 Delta Etot -2.55127474702e-10\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:26 Iteration 9 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:26 Total Energy -40.2320743126\r\n",
+      "T00 ERR ... 2023-9-1 5:22:26 DIIs error 3.02455664444e-06\r\n",
+      "T00 ERR ... 2023-9-1 5:22:26 Delta Etot -4.09173139815e-10\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:26 Iteration 10 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:26 Total Energy -40.2320743126\r\n",
+      "T00 ERR ... 2023-9-1 5:22:26 DIIs error 8.29597264442e-07\r\n",
+      "T00 ERR ... 2023-9-1 5:22:26 Delta Etot -3.26707549902e-11\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:26 Iteration 11 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:26 Total Energy -40.2320743126\r\n",
+      "T00 ERR ... 2023-9-1 5:22:26 DIIs error 1.36676913268e-09\r\n",
+      "T00 ERR ... 2023-9-1 5:22:26 Delta Etot -2.67164068646e-12\r\n",
+      "T00 ERR ... 2023-9-1 5:22:26 Total Energy has converged to -2.67164069e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36676913e-09\r\n",
+      "T00 ERR ... 2023-9-1 5:22:26 Final Single Point Energy -40.2320743126 Ha\r\n",
+      "T00 ERR ... 2023-9-1 5:22:26 Final Local Exc contribution -5.1843025672 Ha\r\n",
+      "T00 ERR ... 2023-9-1 5:22:26 Final Non Local Ex contribution -1.63926814108 Ha\r\n",
       "T00 ERR ...   Orbital energies: \r\n",
       "T00 ERR ...   index occupation energy(Hartree) \r\n",
       "T00 ERR ...      0      2   -10.1480530314\r\n",
@@ -13833,17 +13833,17 @@
       "T00 ERR ...     14      0   +1.0898638092\r\n",
       "T00 ERR ...     15      0   +1.0916778626\r\n",
       "T00 ERR ...     16      0   +1.7119905785\r\n",
-      "T00 ERR ... 2023-8-25 5:24:37 Electric Dipole is[e*bohr]:\r\n",
+      "T00 ERR ... 2023-9-1 5:22:26 Electric Dipole is[e*bohr]:\r\n",
       "\t\t dx=0.011273463217\r\n",
       "\t\t dy=0.0290091967914\r\n",
       "\t\t dz=-0.0123141534073\r\n",
       "T00 ERR ... Writing result to temp.orb\r\n",
-      "T00 ERR ... 2023-8-25 5:24:37 DFT calculation took 2.770013107 seconds.\r\n",
-      "T00 ERR ... 2023-8-25 5:24:37 RPA level range [0:16]\r\n",
-      "T00 ERR ... 2023-8-25 5:24:37 GW  level range [0:16]\r\n",
-      "T00 ERR ... 2023-8-25 5:24:37 BSE level range occ[0:4]  virt[5:16]\r\n",
+      "T00 ERR ... 2023-9-1 5:22:26 DFT calculation took 2.631394029 seconds.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:26 RPA level range [0:16]\r\n",
+      "T00 ERR ... 2023-9-1 5:22:26 GW  level range [0:16]\r\n",
+      "T00 ERR ... 2023-9-1 5:22:26 BSE level range occ[0:4]  virt[5:16]\r\n",
       "T00 ERR ...  BSE type: full\r\n",
-      "T00 ERR ... 2023-8-25 5:24:37 BSE Hamiltonian has size 120x120\r\n",
+      "T00 ERR ... 2023-9-1 5:22:26 BSE Hamiltonian has size 120x120\r\n",
       "T00 ERR ...  BSE without Hqp offdiagonal elements\r\n",
       "T00 ERR ...  Running GW as: G0W0\r\n",
       "T00 ERR ...  qp_sc_limit [Hartree]: 1e-05\r\n",
@@ -13858,26 +13858,26 @@
       "T00 ERR ...  QP solver: grid\r\n",
       "T00 ERR ...  QP grid steps: 1001\r\n",
       "T00 ERR ...  QP grid spacing: 0.001\r\n",
-      "T00 ERR ... 2023-8-25 5:24:37 Using 2 threads\r\n",
-      "T00 ERR ... 2023-8-25 5:24:37 Using native Eigen implementation, no BLAS overload \r\n",
-      "T00 ERR ... 2023-8-25 5:24:37 Molecule Coordinates [A] \r\n",
+      "T00 ERR ... 2023-9-1 5:22:26 Using 2 threads\r\n",
+      "T00 ERR ... 2023-9-1 5:22:26 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2023-9-1 5:22:26 Molecule Coordinates [A] \r\n",
       "T00 ERR ...     0    C   30.3000 1.2704 5.5205\r\n",
       "T00 ERR ...     1    H   31.2392 1.4802 6.0301\r\n",
       "T00 ERR ...     2    H   30.4910 0.6554 4.6433\r\n",
       "T00 ERR ...     3    H   29.8500 2.2100 5.2100\r\n",
       "T00 ERR ...     4    H   29.6200 0.7500 6.2000\r\n",
-      "T00 ERR ... 2023-8-25 5:24:37 DFT data was created by xtp\r\n",
-      "T00 ERR ... 2023-8-25 5:24:37 Loaded DFT Basis Set 3-21G\r\n",
-      "T00 ERR ... 2023-8-25 5:24:37 Filled DFT Basis of size 17\r\n",
-      "T00 ERR ... 2023-8-25 5:24:37 Loaded Auxbasis Set aux-def2-svp\r\n",
-      "T00 ERR ... 2023-8-25 5:24:37 Filled Auxbasis of size 104\r\n",
-      "T00 ERR ... 2023-8-25 5:24:37 Calculating Mmn_beta (3-center-repulsion x orbitals)  \r\n",
-      "T00 ERR ... 2023-8-25 5:24:37 Calculated Mmn_beta (3-center-repulsion x orbitals)  \r\n",
-      "T00 ERR ... 2023-8-25 5:24:37 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH\r\n",
-      "T00 ERR ... 2023-8-25 5:24:37 Set hybrid exchange factor: 0.25\r\n",
-      "T00 ERR ... 2023-8-25 5:24:37 Calculated exchange-correlation expectation values \r\n",
-      "T00 ERR ... 2023-8-25 5:24:37 Calculated Hartree exchange contribution\r\n",
-      "T00 ERR ... 2023-8-25 5:24:37 Scissor shifting DFT energies by: 0 Hrt\r\n",
+      "T00 ERR ... 2023-9-1 5:22:26 DFT data was created by xtp\r\n",
+      "T00 ERR ... 2023-9-1 5:22:26 Loaded DFT Basis Set 3-21G\r\n",
+      "T00 ERR ... 2023-9-1 5:22:26 Filled DFT Basis of size 17\r\n",
+      "T00 ERR ... 2023-9-1 5:22:26 Loaded Auxbasis Set aux-def2-svp\r\n",
+      "T00 ERR ... 2023-9-1 5:22:26 Filled Auxbasis of size 104\r\n",
+      "T00 ERR ... 2023-9-1 5:22:26 Calculating Mmn_beta (3-center-repulsion x orbitals)  \r\n",
+      "T00 ERR ... 2023-9-1 5:22:26 Calculated Mmn_beta (3-center-repulsion x orbitals)  \r\n",
+      "T00 ERR ... 2023-9-1 5:22:26 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH\r\n",
+      "T00 ERR ... 2023-9-1 5:22:26 Set hybrid exchange factor: 0.25\r\n",
+      "T00 ERR ... 2023-9-1 5:22:26 Calculated exchange-correlation expectation values \r\n",
+      "T00 ERR ... 2023-9-1 5:22:26 Calculated Hartree exchange contribution\r\n",
+      "T00 ERR ... 2023-9-1 5:22:26 Scissor shifting DFT energies by: 0 Hrt\r\n",
       "T00 ERR ...   ====== Perturbative quasiparticle energies (Hartree) ====== \r\n",
       "T00 ERR ...    DeltaHLGap = +0.215441 Hartree\r\n",
       "T00 ERR ...   Level =    0 DFT = -10.1481 VXC = -1.7031 S-X = -2.6689 S-C = +0.5631 GWA = -10.5507\r\n",
@@ -13897,8 +13897,8 @@
       "T00 ERR ...   Level =   14 DFT = +1.0899 VXC = -0.3954 S-X = -0.1271 S-C = -0.1729 GWA = +1.1853\r\n",
       "T00 ERR ...   Level =   15 DFT = +1.0917 VXC = -0.3949 S-X = -0.1269 S-C = -0.1729 GWA = +1.1867\r\n",
       "T00 ERR ...   Level =   16 DFT = +1.7120 VXC = -0.3559 S-X = -0.1045 S-C = -0.0297 GWA = +1.9337\r\n",
-      "T00 ERR ... 2023-8-25 5:24:37 Calculated offdiagonal part of Sigma  \r\n",
-      "T00 ERR ... 2023-8-25 5:24:37 Full quasiparticle Hamiltonian  \r\n",
+      "T00 ERR ... 2023-9-1 5:22:26 Calculated offdiagonal part of Sigma  \r\n",
+      "T00 ERR ... 2023-9-1 5:22:26 Full quasiparticle Hamiltonian  \r\n",
       "T00 ERR ...   ====== Diagonalized quasiparticle energies (Hartree) ====== \r\n",
       "T00 ERR ...   Level =    0 PQP = -10.550701 DQP = -10.550886 \r\n",
       "T00 ERR ...   Level =    1 PQP = -0.824221 DQP = -0.824634 \r\n",
@@ -13917,23 +13917,23 @@
       "T00 ERR ...   Level =   14 PQP = +1.185321 DQP = +1.191196 \r\n",
       "T00 ERR ...   Level =   15 PQP = +1.186715 DQP = +1.289759 \r\n",
       "T00 ERR ...   Level =   16 PQP = +1.933716 DQP = +1.947538 \r\n",
-      "T00 ERR ... 2023-8-25 5:24:37 Diagonalized QP Hamiltonian  \r\n",
-      "T00 ERR ... 2023-8-25 5:24:37 GW calculation took 0.202862964 seconds.\r\n",
-      "T00 ERR ... 2023-8-25 5:24:37 Setup Full triplet hamiltonian \r\n",
-      "T00 ERR ... 2023-8-25 5:24:37 Davidson Solver using 2 threads.\r\n",
-      "T00 ERR ... 2023-8-25 5:24:37 Tolerance : 0.0001\r\n",
-      "T00 ERR ... 2023-8-25 5:24:37 DPR Correction\r\n",
-      "T00 ERR ... 2023-8-25 5:24:37 Matrix size : 120x120\r\n",
-      "T00 ERR ... 2023-8-25 5:24:37 iter\tSearch Space\tNorm\r\n",
-      "T00 ERR ... 2023-8-25 5:24:37    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:24:37    1           35 \t 1.45e-02 \t  0.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:24:37    2           50 \t 8.75e-04 \t 10.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:24:37    3           62 \t 3.03e-05 \t 100.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:24:37 Davidson converged after 3 iterations.\r\n",
-      "T00 ERR ... 2023-8-25 5:24:37-----------------------------------\r\n",
-      "T00 ERR ... 2023-8-25 5:24:37- Davidson ran for 0.0117092secs.\r\n",
-      "T00 ERR ... 2023-8-25 5:24:37-----------------------------------\r\n",
-      "T00 ERR ... 2023-8-25 5:24:37 Solved BSE for triplets \r\n",
+      "T00 ERR ... 2023-9-1 5:22:26 Diagonalized QP Hamiltonian  \r\n",
+      "T00 ERR ... 2023-9-1 5:22:26 GW calculation took 0.188732717 seconds.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:26 Setup Full triplet hamiltonian \r\n",
+      "T00 ERR ... 2023-9-1 5:22:26 Davidson Solver using 2 threads.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:26 Tolerance : 0.0001\r\n",
+      "T00 ERR ... 2023-9-1 5:22:26 DPR Correction\r\n",
+      "T00 ERR ... 2023-9-1 5:22:26 Matrix size : 120x120\r\n",
+      "T00 ERR ... 2023-9-1 5:22:26 iter\tSearch Space\tNorm\r\n",
+      "T00 ERR ... 2023-9-1 5:22:26    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:22:26    1           35 \t 1.45e-02 \t  0.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:22:26    2           50 \t 8.75e-04 \t 10.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:22:26    3           62 \t 3.03e-05 \t 100.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:22:26 Davidson converged after 3 iterations.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:26-----------------------------------\r\n",
+      "T00 ERR ... 2023-9-1 5:22:26- Davidson ran for 0.014831017secs.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:26-----------------------------------\r\n",
+      "T00 ERR ... 2023-9-1 5:22:26 Solved BSE for triplets \r\n",
       "T00 ERR ...   ====== triplet energies (eV) ====== \r\n",
       "T00 ERR ...   T =    1 Omega = +11.619603174146 eV  lamdba = +106.72 nm <FT> = +22.8814 <K_d> = -11.2618\r\n",
       "T00 ERR ...    \r\n",
@@ -13957,21 +13957,21 @@
       "T00 ERR ...   T =   10 Omega = +14.358765186901 eV  lamdba = +86.36 nm <FT> = +22.8525 <K_d> = -8.4937\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+2    : 59.5%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ... 2023-8-25 5:24:37 Setup Full singlet hamiltonian \r\n",
-      "T00 ERR ... 2023-8-25 5:24:37 Davidson Solver using 2 threads.\r\n",
-      "T00 ERR ... 2023-8-25 5:24:37 Tolerance : 0.0001\r\n",
-      "T00 ERR ... 2023-8-25 5:24:37 DPR Correction\r\n",
-      "T00 ERR ... 2023-8-25 5:24:37 Matrix size : 120x120\r\n",
-      "T00 ERR ... 2023-8-25 5:24:37 iter\tSearch Space\tNorm\r\n",
-      "T00 ERR ... 2023-8-25 5:24:37    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:24:37    1           35 \t 1.29e-02 \t  0.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:24:37    2           50 \t 9.29e-04 \t 40.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:24:37    3           61 \t 3.27e-05 \t 100.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:24:37 Davidson converged after 3 iterations.\r\n",
-      "T00 ERR ... 2023-8-25 5:24:37-----------------------------------\r\n",
-      "T00 ERR ... 2023-8-25 5:24:37- Davidson ran for 0.012476313secs.\r\n",
-      "T00 ERR ... 2023-8-25 5:24:37-----------------------------------\r\n",
-      "T00 ERR ... 2023-8-25 5:24:37 Solved BSE for singlets \r\n",
+      "T00 ERR ... 2023-9-1 5:22:26 Setup Full singlet hamiltonian \r\n",
+      "T00 ERR ... 2023-9-1 5:22:26 Davidson Solver using 2 threads.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:26 Tolerance : 0.0001\r\n",
+      "T00 ERR ... 2023-9-1 5:22:26 DPR Correction\r\n",
+      "T00 ERR ... 2023-9-1 5:22:26 Matrix size : 120x120\r\n",
+      "T00 ERR ... 2023-9-1 5:22:26 iter\tSearch Space\tNorm\r\n",
+      "T00 ERR ... 2023-9-1 5:22:26    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:22:26    1           35 \t 1.29e-02 \t  0.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:22:26    2           50 \t 9.29e-04 \t 40.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:22:26    3           61 \t 3.27e-05 \t 100.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:22:26 Davidson converged after 3 iterations.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:26-----------------------------------\r\n",
+      "T00 ERR ... 2023-9-1 5:22:26- Davidson ran for 0.012638315secs.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:26-----------------------------------\r\n",
+      "T00 ERR ... 2023-9-1 5:22:26 Solved BSE for singlets \r\n",
       "T00 ERR ...   ====== singlet energies (eV) ====== \r\n",
       "T00 ERR ...   S =    1 Omega = +13.853532391813 eV  lamdba = +89.51 nm <FT> = +21.2270 <K_x> = +1.0021 <K_d> = -8.3756\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.5199 dy = +0.4558 dz = -0.3451 |d|^2 = +0.5971 f = +0.2027\r\n",
@@ -13989,15 +13989,15 @@
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1529 dy = -0.0502 dz = +0.0252 |d|^2 = +0.0265 f = +0.0095\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+1    : 72.1%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =    5 Omega = +14.603053905139 eV  lamdba = +84.91 nm <FT> = +22.7986 <K_x> = +0.2993 <K_d> = -8.4949\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0385 dy = +0.1014 dz = +0.1684 |d|^2 = +0.0401 f = +0.0144\r\n",
+      "T00 ERR ...   S =    5 Omega = +14.603053905138 eV  lamdba = +84.91 nm <FT> = +22.7986 <K_x> = +0.2993 <K_d> = -8.4949\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0385 dy = -0.1014 dz = -0.1684 |d|^2 = +0.0401 f = +0.0144\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+1    : 56.7%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    6 Omega = +14.628354968692 eV  lamdba = +84.77 nm <FT> = +22.8413 <K_x> = +0.2732 <K_d> = -8.4861\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0961 dy = -0.0026 dz = +0.0759 |d|^2 = +0.0150 f = +0.0054\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0961 dy = +0.0026 dz = -0.0759 |d|^2 = +0.0150 f = +0.0054\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+2    : 55.6%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =    7 Omega = +14.982533297411 eV  lamdba = +82.76 nm <FT> = +22.8486 <K_x> = +0.7042 <K_d> = -8.5702\r\n",
+      "T00 ERR ...   S =    7 Omega = +14.982533297410 eV  lamdba = +82.76 nm <FT> = +22.8486 <K_x> = +0.7042 <K_d> = -8.5702\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0429 dy = -0.0570 dz = -0.0722 |d|^2 = +0.0103 f = +0.0038\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    8 Omega = +15.000944926913 eV  lamdba = +82.66 nm <FT> = +22.8816 <K_x> = +0.6835 <K_d> = -8.5641\r\n",
@@ -14008,45 +14008,45 @@
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.9382 dy = +0.8768 dz = -0.5418 |d|^2 = +1.9427 f = +0.7616\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+1    : 58.4%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   10 Omega = +16.029823152366 eV  lamdba = +77.36 nm <FT> = +23.2244 <K_x> = +2.2960 <K_d> = -9.4906\r\n",
+      "T00 ERR ...   S =   10 Omega = +16.029823152365 eV  lamdba = +77.36 nm <FT> = +23.2244 <K_x> = +2.2960 <K_d> = -9.4906\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.6285 dy = -1.1253 dz = -0.6377 |d|^2 = +2.0680 f = +0.8121\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:37 BSE calculation took 0.027269166 seconds.\r\n",
-      "T00 ERR ... 2023-8-25 5:24:37 GWBSE calculation finished \r\n",
+      "T00 ERR ... 2023-9-1 5:22:26 BSE calculation took 0.031290736 seconds.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:26 GWBSE calculation finished \r\n",
       "T00 ERR ... Next State is: s1\r\n",
-      "T00 ERR ... 2023-8-25 5:24:37 Evaluating polarregion 1\r\n",
-      "T00 ERR ... 2023-8-25 5:24:37 Evaluating interaction between polarregion 1 and qmregion 0\r\n",
+      "T00 ERR ... 2023-9-1 5:22:26 Evaluating polarregion 1\r\n",
+      "T00 ERR ... 2023-9-1 5:22:26 Evaluating interaction between polarregion 1 and qmregion 0\r\n",
       "T00 ERR ... Next State is: s1\r\n",
-      "T00 ERR ... 2023-8-25 5:24:37 Evaluating interaction between polarregion 1 and staticregion 2\r\n",
-      "T00 ERR ... 2023-8-25 5:24:37 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n",
-      "T00 ERR ... 2023-8-25 5:24:37 CG: #iterations: 6, estimated error: 2.17453665035e-05\r\n",
+      "T00 ERR ... 2023-9-1 5:22:27 Evaluating interaction between polarregion 1 and staticregion 2\r\n",
+      "T00 ERR ... 2023-9-1 5:22:27 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:27 CG: #iterations: 6, estimated error: 2.17453665036e-05\r\n",
       "T00 ERR ...   Total static energy [hrt]= 0.0009102654542\r\n",
       "T00 ERR ...   Total polar energy [hrt]= 0.0005315652092\r\n",
       "T00 ERR ...  Total energy [hrt]= 0.001441830663\r\n",
-      "T00 ERR ... 2023-8-25 5:24:37 Evaluating staticregion 2\r\n",
-      "T00 ERR ... 2023-8-25 5:24:37 Writing checkpoint to checkpoint_iter_2.hdf5\r\n",
+      "T00 ERR ... 2023-9-1 5:22:27 Evaluating staticregion 2\r\n",
+      "T00 ERR ... 2023-9-1 5:22:27 Writing checkpoint to checkpoint_iter_2.hdf5\r\n",
       "T00 ERR ...  Region:qmregion 0 is not converged deltaE=0.009162925927 RMS Dmat=0.03746356495 MaxDmat=0.1802321855\r\n",
-      "T00 ERR ... 2023-8-25 5:24:38 Region:polarregion 1 is not converged deltaE=0.0004121748193\r\n",
-      "T00 ERR ... 2023-8-25 5:24:38 --Total Energy all regions -39.72152455\r\n",
-      "T00 ERR ... 2023-8-25 5:24:38 --Inter Region SCF Iteration 3 of 50\r\n",
-      "T00 ERR ... 2023-8-25 5:24:38 Evaluating qmregion 0\r\n",
-      "T00 ERR ... 2023-8-25 5:24:38 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
-      "T00 ERR ... 2023-8-25 5:24:38 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
+      "T00 ERR ... 2023-9-1 5:22:27 Region:polarregion 1 is not converged deltaE=0.0004121748193\r\n",
+      "T00 ERR ... 2023-9-1 5:22:27 --Total Energy all regions -39.72152455\r\n",
+      "T00 ERR ... 2023-9-1 5:22:27 --Inter Region SCF Iteration 3 of 50\r\n",
+      "T00 ERR ... 2023-9-1 5:22:27 Evaluating qmregion 0\r\n",
+      "T00 ERR ... 2023-9-1 5:22:27 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
+      "T00 ERR ... 2023-9-1 5:22:27 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
       "T00 ERR ... Running DFT calculation\r\n",
-      "T00 ERR ... 2023-8-25 5:24:38 Using 2 threads\r\n",
-      "T00 ERR ... 2023-8-25 5:24:38 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2023-9-1 5:22:27 Using 2 threads\r\n",
+      "T00 ERR ... 2023-9-1 5:22:27 Using native Eigen implementation, no BLAS overload \r\n",
       "T00 ERR ...  Molecule Coordinates [A] \r\n",
       "T00 ERR ...   C   +30.3000 +1.2704 +5.5205\r\n",
       "T00 ERR ...   H   +31.2392 +1.4802 +6.0301\r\n",
       "T00 ERR ...   H   +30.4910 +0.6554 +4.6433\r\n",
       "T00 ERR ...   H   +29.8500 +2.2100 +5.2100\r\n",
       "T00 ERR ...   H   +29.6200 +0.7500 +6.2000\r\n",
-      "T00 ERR ... 2023-8-25 5:24:38 Loaded DFT Basis Set 3-21G with 17 functions\r\n",
-      "T00 ERR ... 2023-8-25 5:24:38 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
-      "T00 ERR ... 2023-8-25 5:24:38 Total number of electrons: 10\r\n",
-      "T00 ERR ... 2023-8-25 5:24:38 Smallest value of AOOverlap matrix is 0.03364074275\r\n",
-      "T00 ERR ... 2023-8-25 5:24:38 Removed 0 basisfunction from inverse overlap matrix\r\n",
-      "T00 ERR ... 2023-8-25 5:24:38 Convergence Options:\r\n",
+      "T00 ERR ... 2023-9-1 5:22:27 Loaded DFT Basis Set 3-21G with 17 functions\r\n",
+      "T00 ERR ... 2023-9-1 5:22:27 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
+      "T00 ERR ... 2023-9-1 5:22:27 Total number of electrons: 10\r\n",
+      "T00 ERR ... 2023-9-1 5:22:27 Smallest value of AOOverlap matrix is 0.03364074275\r\n",
+      "T00 ERR ... 2023-9-1 5:22:27 Removed 0 basisfunction from inverse overlap matrix\r\n",
+      "T00 ERR ... 2023-9-1 5:22:27 Convergence Options:\r\n",
       "T00 ERR ... \t\t Delta E [Ha]: 1e-07\r\n",
       "T00 ERR ... \t\t DIIS max error: 1e-07\r\n",
       "T00 ERR ... \t\t DIIS histlength: 20\r\n",
@@ -14056,10 +14056,10 @@
       "T00 ERR ... \t\t Levelshift[Ha]: 0\r\n",
       "T00 ERR ... \t\t Levelshift end: 0.2\r\n",
       "T00 ERR ... \t\t Mixing Parameter alpha: 0.7\r\n",
-      "T00 ERR ... 2023-8-25 5:24:38 Setup invariant parts of Electron Repulsion integrals \r\n",
-      "T00 ERR ... 2023-8-25 5:24:38 Constructed independent particle hamiltonian \r\n",
-      "T00 ERR ... 2023-8-25 5:24:38 Nuclear Repulsion Energy is 13.4434088\r\n",
-      "T00 ERR ... 2023-8-25 5:24:38 1350 External sites\r\n",
+      "T00 ERR ... 2023-9-1 5:22:27 Setup invariant parts of Electron Repulsion integrals \r\n",
+      "T00 ERR ... 2023-9-1 5:22:27 Constructed independent particle hamiltonian \r\n",
+      "T00 ERR ... 2023-9-1 5:22:27 Nuclear Repulsion Energy is 13.4434088\r\n",
+      "T00 ERR ... 2023-9-1 5:22:27 1350 External sites\r\n",
       "T00 ERR ...  Name      Coordinates[a0]     charge[e]         dipole[e*a0]    \r\n",
       "T00 ERR ...   C   +63.8902 +7.9543 +11.0171   -0.3282   +0.0076 -0.0006 -0.0060\r\n",
       "T00 ERR ...   H   +62.3892 +6.5470 +10.9796   +0.0824   +0.0078 +0.0004 +0.0004\r\n",
@@ -14113,78 +14113,78 @@
       "T00 ERR ...   H   +63.3627 +17.1020 +18.3492   +0.0819   -0.0013 -0.0006 +0.0013\r\n",
       "T00 ERR ...               ... (1300 sites not displayed)\r\n",
       "\r\n",
-      "T00 ERR ... 2023-8-25 5:24:38 Filled DFT external multipole potential matrix\r\n",
-      "T00 ERR ... 2023-8-25 5:24:38 Nuclei-external site interaction energy 0.0204347161\r\n",
-      "T00 ERR ... 2023-8-25 5:24:38 Using hybrid functional with alpha=0.25\r\n",
-      "T00 ERR ... 2023-8-25 5:24:38 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
-      "T00 ERR ... 2023-8-25 5:24:38 Setup Initial Guess using: atom\r\n",
-      "T00 ERR ... 2023-8-25 5:24:38 Calculating atom density for Cadding at \r\n",
+      "T00 ERR ... 2023-9-1 5:22:27 Filled DFT external multipole potential matrix\r\n",
+      "T00 ERR ... 2023-9-1 5:22:27 Nuclei-external site interaction energy 0.0204347161\r\n",
+      "T00 ERR ... 2023-9-1 5:22:27 Using hybrid functional with alpha=0.25\r\n",
+      "T00 ERR ... 2023-9-1 5:22:27 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
+      "T00 ERR ... 2023-9-1 5:22:27 Setup Initial Guess using: atom\r\n",
+      "T00 ERR ... 2023-9-1 5:22:27 Calculating atom density for Cadding at \r\n",
       " position\r\n",
       "\r\n",
-      "T00 ERR ... 2023-8-25 5:24:39 Calculating atom density for Hadding at \r\n",
+      "T00 ERR ... 2023-9-1 5:22:28 Calculating atom density for Hadding at \r\n",
       " position\r\n",
       "\r\n",
-      "T00 ERR ... 2023-8-25 5:24:39 STARTING SCF cycle\r\n",
+      "T00 ERR ... 2023-9-1 5:22:28 STARTING SCF cycle\r\n",
       "T00 ERR ...  --------------------------------------------------------------------------\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:39 Iteration 1 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:39 Total Energy -40.1461104361\r\n",
-      "T00 ERR ... 2023-8-25 5:24:39 DIIs error 0.219657090107\r\n",
-      "T00 ERR ... 2023-8-25 5:24:39 Delta Etot 0\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:39 Iteration 2 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:39 Total Energy -40.1820291538\r\n",
-      "T00 ERR ... 2023-8-25 5:24:39 DIIs error 0.128764191557\r\n",
-      "T00 ERR ... 2023-8-25 5:24:39 Delta Etot -0.0359187177227\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:39 Iteration 3 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:39 Total Energy -40.1985034856\r\n",
-      "T00 ERR ... 2023-8-25 5:24:39 DIIs error 0.0793380177009\r\n",
-      "T00 ERR ... 2023-8-25 5:24:39 Delta Etot -0.016474331752\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:39 Iteration 4 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:39 Total Energy -40.2291644176\r\n",
-      "T00 ERR ... 2023-8-25 5:24:39 DIIs error 0.0296232169398\r\n",
-      "T00 ERR ... 2023-8-25 5:24:39 Delta Etot -0.0306609320061\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:39 Iteration 5 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:40 Total Energy -40.2290565164\r\n",
-      "T00 ERR ... 2023-8-25 5:24:40 DIIs error 0.0312032228138\r\n",
-      "T00 ERR ... 2023-8-25 5:24:40 Delta Etot 0.000107901128757\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:40 Iteration 6 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:40 Total Energy -40.2314078768\r\n",
-      "T00 ERR ... 2023-8-25 5:24:40 DIIs error 0.000319032567282\r\n",
-      "T00 ERR ... 2023-8-25 5:24:40 Delta Etot -0.00235136040767\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:40 Iteration 7 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:40 Total Energy -40.2314081318\r\n",
-      "T00 ERR ... 2023-8-25 5:24:40 DIIs error 2.06134472025e-05\r\n",
-      "T00 ERR ... 2023-8-25 5:24:40 Delta Etot -2.54969258151e-07\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:40 Iteration 8 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:40 Total Energy -40.2314081321\r\n",
-      "T00 ERR ... 2023-8-25 5:24:40 DIIs error 1.08375740526e-05\r\n",
-      "T00 ERR ... 2023-8-25 5:24:40 Delta Etot -2.48583376106e-10\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:40 Iteration 9 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:40 Total Energy -40.2314081325\r\n",
-      "T00 ERR ... 2023-8-25 5:24:40 DIIs error 3.25965791899e-06\r\n",
-      "T00 ERR ... 2023-8-25 5:24:40 Delta Etot -3.98792110445e-10\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:40 Iteration 10 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:40 Total Energy -40.2314081325\r\n",
-      "T00 ERR ... 2023-8-25 5:24:40 DIIs error 8.88688305561e-07\r\n",
-      "T00 ERR ... 2023-8-25 5:24:40 Delta Etot -3.90869558942e-11\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:40 Iteration 11 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:40 Total Energy -40.2314081325\r\n",
-      "T00 ERR ... 2023-8-25 5:24:40 DIIs error 1.37597066021e-09\r\n",
-      "T00 ERR ... 2023-8-25 5:24:40 Delta Etot -2.84217094304e-12\r\n",
-      "T00 ERR ... 2023-8-25 5:24:40 Total Energy has converged to -2.84217094e-12[Ha] after 11 iterations. DIIS error is converged up to 1.37597066e-09\r\n",
-      "T00 ERR ... 2023-8-25 5:24:40 Final Single Point Energy -40.2314081325 Ha\r\n",
-      "T00 ERR ... 2023-8-25 5:24:40 Final Local Exc contribution -5.18429843973 Ha\r\n",
-      "T00 ERR ... 2023-8-25 5:24:40 Final Non Local Ex contribution -1.63926687355 Ha\r\n",
+      "T00 ERR ... 2023-9-1 5:22:28 Iteration 1 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:29 Total Energy -40.1461104361\r\n",
+      "T00 ERR ... 2023-9-1 5:22:29 DIIs error 0.219657090107\r\n",
+      "T00 ERR ... 2023-9-1 5:22:29 Delta Etot 0\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:29 Iteration 2 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:29 Total Energy -40.1820291538\r\n",
+      "T00 ERR ... 2023-9-1 5:22:29 DIIs error 0.128764191557\r\n",
+      "T00 ERR ... 2023-9-1 5:22:29 Delta Etot -0.0359187177227\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:29 Iteration 3 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:29 Total Energy -40.1985034856\r\n",
+      "T00 ERR ... 2023-9-1 5:22:29 DIIs error 0.0793380177009\r\n",
+      "T00 ERR ... 2023-9-1 5:22:29 Delta Etot -0.016474331752\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:29 Iteration 4 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:29 Total Energy -40.2291644176\r\n",
+      "T00 ERR ... 2023-9-1 5:22:29 DIIs error 0.0296232169398\r\n",
+      "T00 ERR ... 2023-9-1 5:22:29 Delta Etot -0.0306609320061\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:29 Iteration 5 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:29 Total Energy -40.2290565164\r\n",
+      "T00 ERR ... 2023-9-1 5:22:29 DIIs error 0.0312032228138\r\n",
+      "T00 ERR ... 2023-9-1 5:22:29 Delta Etot 0.000107901128757\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:29 Iteration 6 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:29 Total Energy -40.2314078768\r\n",
+      "T00 ERR ... 2023-9-1 5:22:29 DIIs error 0.000319032567245\r\n",
+      "T00 ERR ... 2023-9-1 5:22:29 Delta Etot -0.00235136040772\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:29 Iteration 7 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:29 Total Energy -40.2314081318\r\n",
+      "T00 ERR ... 2023-9-1 5:22:29 DIIs error 2.06134471949e-05\r\n",
+      "T00 ERR ... 2023-9-1 5:22:29 Delta Etot -2.54969258151e-07\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:29 Iteration 8 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:29 Total Energy -40.2314081321\r\n",
+      "T00 ERR ... 2023-9-1 5:22:29 DIIs error 1.08375740238e-05\r\n",
+      "T00 ERR ... 2023-9-1 5:22:29 Delta Etot -2.48569165251e-10\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:29 Iteration 9 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:29 Total Energy -40.2314081325\r\n",
+      "T00 ERR ... 2023-9-1 5:22:29 DIIs error 3.25965789253e-06\r\n",
+      "T00 ERR ... 2023-9-1 5:22:29 Delta Etot -3.98777899591e-10\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:29 Iteration 10 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:30 Total Energy -40.2314081325\r\n",
+      "T00 ERR ... 2023-9-1 5:22:30 DIIs error 8.88688251585e-07\r\n",
+      "T00 ERR ... 2023-9-1 5:22:30 Delta Etot -3.90798504668e-11\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:30 Iteration 11 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:30 Total Energy -40.2314081325\r\n",
+      "T00 ERR ... 2023-9-1 5:22:30 DIIs error 1.37597920877e-09\r\n",
+      "T00 ERR ... 2023-9-1 5:22:30 Delta Etot -2.87769807983e-12\r\n",
+      "T00 ERR ... 2023-9-1 5:22:30 Total Energy has converged to -2.87769808e-12[Ha] after 11 iterations. DIIS error is converged up to 1.37597921e-09\r\n",
+      "T00 ERR ... 2023-9-1 5:22:30 Final Single Point Energy -40.2314081325 Ha\r\n",
+      "T00 ERR ... 2023-9-1 5:22:30 Final Local Exc contribution -5.18429843973 Ha\r\n",
+      "T00 ERR ... 2023-9-1 5:22:30 Final Non Local Ex contribution -1.63926687355 Ha\r\n",
       "T00 ERR ...   Orbital energies: \r\n",
       "T00 ERR ...   index occupation energy(Hartree) \r\n",
       "T00 ERR ...      0      2   -10.1479923570\r\n",
@@ -14204,17 +14204,17 @@
       "T00 ERR ...     14      0   +1.0901107966\r\n",
       "T00 ERR ...     15      0   +1.0920241228\r\n",
       "T00 ERR ...     16      0   +1.7120593565\r\n",
-      "T00 ERR ... 2023-8-25 5:24:40 Electric Dipole is[e*bohr]:\r\n",
+      "T00 ERR ... 2023-9-1 5:22:30 Electric Dipole is[e*bohr]:\r\n",
       "\t\t dx=0.0150025182632\r\n",
       "\t\t dy=0.0336860379671\r\n",
       "\t\t dz=-0.0134526153688\r\n",
       "T00 ERR ... Writing result to temp.orb\r\n",
-      "T00 ERR ... 2023-8-25 5:24:40 DFT calculation took 2.77707779 seconds.\r\n",
-      "T00 ERR ... 2023-8-25 5:24:40 RPA level range [0:16]\r\n",
-      "T00 ERR ... 2023-8-25 5:24:40 GW  level range [0:16]\r\n",
-      "T00 ERR ... 2023-8-25 5:24:40 BSE level range occ[0:4]  virt[5:16]\r\n",
+      "T00 ERR ... 2023-9-1 5:22:30 DFT calculation took 2.646870154 seconds.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:30 RPA level range [0:16]\r\n",
+      "T00 ERR ... 2023-9-1 5:22:30 GW  level range [0:16]\r\n",
+      "T00 ERR ... 2023-9-1 5:22:30 BSE level range occ[0:4]  virt[5:16]\r\n",
       "T00 ERR ...  BSE type: full\r\n",
-      "T00 ERR ... 2023-8-25 5:24:40 BSE Hamiltonian has size 120x120\r\n",
+      "T00 ERR ... 2023-9-1 5:22:30 BSE Hamiltonian has size 120x120\r\n",
       "T00 ERR ...  BSE without Hqp offdiagonal elements\r\n",
       "T00 ERR ...  Running GW as: G0W0\r\n",
       "T00 ERR ...  qp_sc_limit [Hartree]: 1e-05\r\n",
@@ -14229,26 +14229,26 @@
       "T00 ERR ...  QP solver: grid\r\n",
       "T00 ERR ...  QP grid steps: 1001\r\n",
       "T00 ERR ...  QP grid spacing: 0.001\r\n",
-      "T00 ERR ... 2023-8-25 5:24:40 Using 2 threads\r\n",
-      "T00 ERR ... 2023-8-25 5:24:40 Using native Eigen implementation, no BLAS overload \r\n",
-      "T00 ERR ... 2023-8-25 5:24:40 Molecule Coordinates [A] \r\n",
+      "T00 ERR ... 2023-9-1 5:22:30 Using 2 threads\r\n",
+      "T00 ERR ... 2023-9-1 5:22:30 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2023-9-1 5:22:30 Molecule Coordinates [A] \r\n",
       "T00 ERR ...     0    C   30.3000 1.2704 5.5205\r\n",
       "T00 ERR ...     1    H   31.2392 1.4802 6.0301\r\n",
       "T00 ERR ...     2    H   30.4910 0.6554 4.6433\r\n",
       "T00 ERR ...     3    H   29.8500 2.2100 5.2100\r\n",
       "T00 ERR ...     4    H   29.6200 0.7500 6.2000\r\n",
-      "T00 ERR ... 2023-8-25 5:24:40 DFT data was created by xtp\r\n",
-      "T00 ERR ... 2023-8-25 5:24:40 Loaded DFT Basis Set 3-21G\r\n",
-      "T00 ERR ... 2023-8-25 5:24:40 Filled DFT Basis of size 17\r\n",
-      "T00 ERR ... 2023-8-25 5:24:40 Loaded Auxbasis Set aux-def2-svp\r\n",
-      "T00 ERR ... 2023-8-25 5:24:40 Filled Auxbasis of size 104\r\n",
-      "T00 ERR ... 2023-8-25 5:24:40 Calculating Mmn_beta (3-center-repulsion x orbitals)  \r\n",
-      "T00 ERR ... 2023-8-25 5:24:40 Calculated Mmn_beta (3-center-repulsion x orbitals)  \r\n",
-      "T00 ERR ... 2023-8-25 5:24:40 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH\r\n",
-      "T00 ERR ... 2023-8-25 5:24:41 Set hybrid exchange factor: 0.25\r\n",
-      "T00 ERR ... 2023-8-25 5:24:41 Calculated exchange-correlation expectation values \r\n",
-      "T00 ERR ... 2023-8-25 5:24:41 Calculated Hartree exchange contribution\r\n",
-      "T00 ERR ... 2023-8-25 5:24:41 Scissor shifting DFT energies by: 0 Hrt\r\n",
+      "T00 ERR ... 2023-9-1 5:22:30 DFT data was created by xtp\r\n",
+      "T00 ERR ... 2023-9-1 5:22:30 Loaded DFT Basis Set 3-21G\r\n",
+      "T00 ERR ... 2023-9-1 5:22:30 Filled DFT Basis of size 17\r\n",
+      "T00 ERR ... 2023-9-1 5:22:30 Loaded Auxbasis Set aux-def2-svp\r\n",
+      "T00 ERR ... 2023-9-1 5:22:30 Filled Auxbasis of size 104\r\n",
+      "T00 ERR ... 2023-9-1 5:22:30 Calculating Mmn_beta (3-center-repulsion x orbitals)  \r\n",
+      "T00 ERR ... 2023-9-1 5:22:30 Calculated Mmn_beta (3-center-repulsion x orbitals)  \r\n",
+      "T00 ERR ... 2023-9-1 5:22:30 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH\r\n",
+      "T00 ERR ... 2023-9-1 5:22:30 Set hybrid exchange factor: 0.25\r\n",
+      "T00 ERR ... 2023-9-1 5:22:30 Calculated exchange-correlation expectation values \r\n",
+      "T00 ERR ... 2023-9-1 5:22:30 Calculated Hartree exchange contribution\r\n",
+      "T00 ERR ... 2023-9-1 5:22:30 Scissor shifting DFT energies by: 0 Hrt\r\n",
       "T00 ERR ...   ====== Perturbative quasiparticle energies (Hartree) ====== \r\n",
       "T00 ERR ...    DeltaHLGap = +0.215481 Hartree\r\n",
       "T00 ERR ...   Level =    0 DFT = -10.1480 VXC = -1.7031 S-X = -2.6689 S-C = +0.5631 GWA = -10.5506\r\n",
@@ -14268,8 +14268,8 @@
       "T00 ERR ...   Level =   14 DFT = +1.0901 VXC = -0.3954 S-X = -0.1271 S-C = -0.1730 GWA = +1.1855\r\n",
       "T00 ERR ...   Level =   15 DFT = +1.0920 VXC = -0.3947 S-X = -0.1268 S-C = -0.1728 GWA = +1.1871\r\n",
       "T00 ERR ...   Level =   16 DFT = +1.7121 VXC = -0.3559 S-X = -0.1045 S-C = -0.0297 GWA = +1.9338\r\n",
-      "T00 ERR ... 2023-8-25 5:24:41 Calculated offdiagonal part of Sigma  \r\n",
-      "T00 ERR ... 2023-8-25 5:24:41 Full quasiparticle Hamiltonian  \r\n",
+      "T00 ERR ... 2023-9-1 5:22:30 Calculated offdiagonal part of Sigma  \r\n",
+      "T00 ERR ... 2023-9-1 5:22:30 Full quasiparticle Hamiltonian  \r\n",
       "T00 ERR ...   ====== Diagonalized quasiparticle energies (Hartree) ====== \r\n",
       "T00 ERR ...   Level =    0 PQP = -10.550643 DQP = -10.550828 \r\n",
       "T00 ERR ...   Level =    1 PQP = -0.824156 DQP = -0.824587 \r\n",
@@ -14288,23 +14288,23 @@
       "T00 ERR ...   Level =   14 PQP = +1.185456 DQP = +1.191534 \r\n",
       "T00 ERR ...   Level =   15 PQP = +1.187121 DQP = +1.289775 \r\n",
       "T00 ERR ...   Level =   16 PQP = +1.933756 DQP = +1.947586 \r\n",
-      "T00 ERR ... 2023-8-25 5:24:41 Diagonalized QP Hamiltonian  \r\n",
-      "T00 ERR ... 2023-8-25 5:24:41 GW calculation took 0.221636991 seconds.\r\n",
-      "T00 ERR ... 2023-8-25 5:24:41 Setup Full triplet hamiltonian \r\n",
-      "T00 ERR ... 2023-8-25 5:24:41 Davidson Solver using 2 threads.\r\n",
-      "T00 ERR ... 2023-8-25 5:24:41 Tolerance : 0.0001\r\n",
-      "T00 ERR ... 2023-8-25 5:24:41 DPR Correction\r\n",
-      "T00 ERR ... 2023-8-25 5:24:41 Matrix size : 120x120\r\n",
-      "T00 ERR ... 2023-8-25 5:24:41 iter\tSearch Space\tNorm\r\n",
-      "T00 ERR ... 2023-8-25 5:24:41    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:24:41    1           35 \t 1.43e-02 \t  0.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:24:41    2           50 \t 8.71e-04 \t 10.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:24:41    3           62 \t 2.86e-05 \t 100.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:24:41 Davidson converged after 3 iterations.\r\n",
-      "T00 ERR ... 2023-8-25 5:24:41-----------------------------------\r\n",
-      "T00 ERR ... 2023-8-25 5:24:41- Davidson ran for 0.011820922secs.\r\n",
-      "T00 ERR ... 2023-8-25 5:24:41-----------------------------------\r\n",
-      "T00 ERR ... 2023-8-25 5:24:41 Solved BSE for triplets \r\n",
+      "T00 ERR ... 2023-9-1 5:22:30 Diagonalized QP Hamiltonian  \r\n",
+      "T00 ERR ... 2023-9-1 5:22:30 GW calculation took 0.191342724 seconds.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:30 Setup Full triplet hamiltonian \r\n",
+      "T00 ERR ... 2023-9-1 5:22:30 Davidson Solver using 2 threads.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:30 Tolerance : 0.0001\r\n",
+      "T00 ERR ... 2023-9-1 5:22:30 DPR Correction\r\n",
+      "T00 ERR ... 2023-9-1 5:22:30 Matrix size : 120x120\r\n",
+      "T00 ERR ... 2023-9-1 5:22:30 iter\tSearch Space\tNorm\r\n",
+      "T00 ERR ... 2023-9-1 5:22:30    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:22:30    1           35 \t 1.43e-02 \t  0.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:22:30    2           50 \t 8.71e-04 \t 10.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:22:30    3           62 \t 2.86e-05 \t 100.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:22:30 Davidson converged after 3 iterations.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:30-----------------------------------\r\n",
+      "T00 ERR ... 2023-9-1 5:22:30- Davidson ran for 0.012654215secs.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:30-----------------------------------\r\n",
+      "T00 ERR ... 2023-9-1 5:22:30 Solved BSE for triplets \r\n",
       "T00 ERR ...   ====== triplet energies (eV) ====== \r\n",
       "T00 ERR ...   T =    1 Omega = +11.603127102382 eV  lamdba = +106.87 nm <FT> = +22.8275 <K_d> = -11.2244\r\n",
       "T00 ERR ...    \r\n",
@@ -14314,7 +14314,7 @@
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =    4 Omega = +11.874668606378 eV  lamdba = +104.42 nm <FT> = +22.4735 <K_d> = -10.5988\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =    5 Omega = +13.667861989887 eV  lamdba = +90.72 nm <FT> = +22.2529 <K_d> = -8.5851\r\n",
+      "T00 ERR ...   T =    5 Omega = +13.667861989886 eV  lamdba = +90.72 nm <FT> = +22.2529 <K_d> = -8.5851\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =    6 Omega = +13.763161924050 eV  lamdba = +90.10 nm <FT> = +22.3021 <K_d> = -8.5389\r\n",
       "T00 ERR ...    \r\n",
@@ -14323,28 +14323,28 @@
       "T00 ERR ...   T =    8 Omega = +14.135966276687 eV  lamdba = +87.72 nm <FT> = +22.7404 <K_d> = -8.6044\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+1    : 72.1%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =    9 Omega = +14.222665296472 eV  lamdba = +87.18 nm <FT> = +22.8412 <K_d> = -8.6185\r\n",
+      "T00 ERR ...   T =    9 Omega = +14.222665296471 eV  lamdba = +87.18 nm <FT> = +22.8412 <K_d> = -8.6185\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   10 Omega = +14.366470176068 eV  lamdba = +86.31 nm <FT> = +22.8589 <K_d> = -8.4924\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+2    : 61.4%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ... 2023-8-25 5:24:41 Setup Full singlet hamiltonian \r\n",
-      "T00 ERR ... 2023-8-25 5:24:41 Davidson Solver using 2 threads.\r\n",
-      "T00 ERR ... 2023-8-25 5:24:41 Tolerance : 0.0001\r\n",
-      "T00 ERR ... 2023-8-25 5:24:41 DPR Correction\r\n",
-      "T00 ERR ... 2023-8-25 5:24:41 Matrix size : 120x120\r\n",
-      "T00 ERR ... 2023-8-25 5:24:41 iter\tSearch Space\tNorm\r\n",
-      "T00 ERR ... 2023-8-25 5:24:41    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:24:41    1           35 \t 1.29e-02 \t  0.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:24:41    2           50 \t 9.31e-04 \t 40.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:24:41    3           61 \t 3.33e-05 \t 100.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:24:41 Davidson converged after 3 iterations.\r\n",
-      "T00 ERR ... 2023-8-25 5:24:41-----------------------------------\r\n",
-      "T00 ERR ... 2023-8-25 5:24:41- Davidson ran for 0.013038135secs.\r\n",
-      "T00 ERR ... 2023-8-25 5:24:41-----------------------------------\r\n",
-      "T00 ERR ... 2023-8-25 5:24:41 Solved BSE for singlets \r\n",
+      "T00 ERR ... 2023-9-1 5:22:30 Setup Full singlet hamiltonian \r\n",
+      "T00 ERR ... 2023-9-1 5:22:30 Davidson Solver using 2 threads.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:30 Tolerance : 0.0001\r\n",
+      "T00 ERR ... 2023-9-1 5:22:30 DPR Correction\r\n",
+      "T00 ERR ... 2023-9-1 5:22:30 Matrix size : 120x120\r\n",
+      "T00 ERR ... 2023-9-1 5:22:30 iter\tSearch Space\tNorm\r\n",
+      "T00 ERR ... 2023-9-1 5:22:30    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:22:30    1           35 \t 1.29e-02 \t  0.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:22:30    2           50 \t 9.31e-04 \t 40.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:22:30    3           61 \t 3.33e-05 \t 100.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:22:30 Davidson converged after 3 iterations.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:30-----------------------------------\r\n",
+      "T00 ERR ... 2023-9-1 5:22:30- Davidson ran for 0.01757992secs.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:30-----------------------------------\r\n",
+      "T00 ERR ... 2023-9-1 5:22:30 Solved BSE for singlets \r\n",
       "T00 ERR ...   ====== singlet energies (eV) ====== \r\n",
-      "T00 ERR ...   S =    1 Omega = +13.844365793552 eV  lamdba = +89.57 nm <FT> = +21.2221 <K_x> = +0.9871 <K_d> = -8.3648\r\n",
+      "T00 ERR ...   S =    1 Omega = +13.844365793551 eV  lamdba = +89.57 nm <FT> = +21.2221 <K_x> = +0.9871 <K_d> = -8.3648\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.5242 dy = +0.4325 dz = -0.3380 |d|^2 = +0.5761 f = +0.1954\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+0    : 98.8%\r\n",
       "T00 ERR ... \r\n",
@@ -14352,7 +14352,7 @@
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.2211 dy = +0.6235 dz = +0.4776 |d|^2 = +0.6657 f = +0.2268\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+0    : 97.1%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =    3 Omega = +13.962496962032 eV  lamdba = +88.81 nm <FT> = +21.3521 <K_x> = +1.1752 <K_d> = -8.5648\r\n",
+      "T00 ERR ...   S =    3 Omega = +13.962496962031 eV  lamdba = +88.81 nm <FT> = +21.3521 <K_x> = +1.1752 <K_d> = -8.5648\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.6219 dy = -0.2945 dz = +0.6416 |d|^2 = +0.8850 f = +0.3027\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+0    : 97.5%\r\n",
       "T00 ERR ... \r\n",
@@ -14361,63 +14361,63 @@
       "T00 ERR ...            HOMO-0   -> LUMO+1    : 75.2%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    5 Omega = +14.601670280806 eV  lamdba = +84.92 nm <FT> = +22.7896 <K_x> = +0.3120 <K_d> = -8.5000\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0473 dy = -0.1157 dz = -0.1954 |d|^2 = +0.0538 f = +0.0192\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0473 dy = +0.1157 dz = +0.1954 |d|^2 = +0.0538 f = +0.0192\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+1    : 58.5%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    6 Omega = +14.633252657788 eV  lamdba = +84.74 nm <FT> = +22.8438 <K_x> = +0.2777 <K_d> = -8.4882\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1132 dy = +0.0127 dz = -0.0868 |d|^2 = +0.0205 f = +0.0073\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1132 dy = -0.0127 dz = +0.0868 |d|^2 = +0.0205 f = +0.0073\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+2    : 56.2%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    7 Omega = +14.987794406127 eV  lamdba = +82.73 nm <FT> = +22.8521 <K_x> = +0.7062 <K_d> = -8.5705\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0528 dy = -0.0773 dz = -0.0688 |d|^2 = +0.0135 f = +0.0050\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0528 dy = +0.0773 dz = +0.0688 |d|^2 = +0.0135 f = +0.0050\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    8 Omega = +15.009516911839 eV  lamdba = +82.61 nm <FT> = +22.8976 <K_x> = +0.6730 <K_d> = -8.5611\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0278 dy = +0.0470 dz = -0.0334 |d|^2 = +0.0041 f = +0.0015\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+3    : 66.9%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    9 Omega = +16.000038454809 eV  lamdba = +77.50 nm <FT> = +23.1718 <K_x> = +2.1983 <K_d> = -9.3700\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.9151 dy = +0.8760 dz = -0.5650 |d|^2 = +1.9241 f = +0.7542\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.9151 dy = -0.8760 dz = +0.5650 |d|^2 = +1.9241 f = +0.7542\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+1    : 59.0%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   10 Omega = +16.031040524095 eV  lamdba = +77.35 nm <FT> = +23.2236 <K_x> = +2.2792 <K_d> = -9.4717\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.4309 dy = -1.0685 dz = -0.8476 |d|^2 = +2.0457 f = +0.8035\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.4309 dy = +1.0685 dz = +0.8476 |d|^2 = +2.0457 f = +0.8035\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:41 BSE calculation took 0.028452394 seconds.\r\n",
-      "T00 ERR ... 2023-8-25 5:24:41 GWBSE calculation finished \r\n",
+      "T00 ERR ... 2023-9-1 5:22:30 BSE calculation took 0.03388754 seconds.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:30 GWBSE calculation finished \r\n",
       "T00 ERR ... Next State is: s1\r\n",
-      "T00 ERR ... 2023-8-25 5:24:41 Evaluating polarregion 1\r\n",
-      "T00 ERR ... 2023-8-25 5:24:41 Evaluating interaction between polarregion 1 and qmregion 0\r\n",
+      "T00 ERR ... 2023-9-1 5:22:30 Evaluating polarregion 1\r\n",
+      "T00 ERR ... 2023-9-1 5:22:30 Evaluating interaction between polarregion 1 and qmregion 0\r\n",
       "T00 ERR ... Next State is: s1\r\n",
-      "T00 ERR ... 2023-8-25 5:24:41 Evaluating interaction between polarregion 1 and staticregion 2\r\n",
-      "T00 ERR ... 2023-8-25 5:24:41 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n",
-      "T00 ERR ... 2023-8-25 5:24:41 CG: #iterations: 5, estimated error: 3.94306387928e-05\r\n",
+      "T00 ERR ... 2023-9-1 5:22:30 Evaluating interaction between polarregion 1 and staticregion 2\r\n",
+      "T00 ERR ... 2023-9-1 5:22:30 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:31 CG: #iterations: 5, estimated error: 3.94306387928e-05\r\n",
       "T00 ERR ...   Total static energy [hrt]= 0.0009102654542\r\n",
       "T00 ERR ...   Total polar energy [hrt]= 0.0006914774473\r\n",
       "T00 ERR ...  Total energy [hrt]= 0.001601742901\r\n",
-      "T00 ERR ... 2023-8-25 5:24:41 Evaluating staticregion 2\r\n",
-      "T00 ERR ... 2023-8-25 5:24:41 Writing checkpoint to checkpoint_iter_3.hdf5\r\n",
+      "T00 ERR ... 2023-9-1 5:22:31 Evaluating staticregion 2\r\n",
+      "T00 ERR ... 2023-9-1 5:22:31 Writing checkpoint to checkpoint_iter_3.hdf5\r\n",
       "T00 ERR ...  Region:qmregion 0 is not converged deltaE=0.0003293138318 RMS Dmat=0.01422268073 MaxDmat=0.07846303153\r\n",
-      "T00 ERR ... 2023-8-25 5:24:41 Region:polarregion 1 is not converged deltaE=0.000159912238\r\n",
-      "T00 ERR ... 2023-8-25 5:24:41 --Total Energy all regions -39.72103533\r\n",
-      "T00 ERR ... 2023-8-25 5:24:41 --Inter Region SCF Iteration 4 of 50\r\n",
-      "T00 ERR ... 2023-8-25 5:24:41 Evaluating qmregion 0\r\n",
-      "T00 ERR ... 2023-8-25 5:24:41 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
-      "T00 ERR ... 2023-8-25 5:24:41 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
+      "T00 ERR ... 2023-9-1 5:22:31 Region:polarregion 1 is not converged deltaE=0.000159912238\r\n",
+      "T00 ERR ... 2023-9-1 5:22:31 --Total Energy all regions -39.72103533\r\n",
+      "T00 ERR ... 2023-9-1 5:22:31 --Inter Region SCF Iteration 4 of 50\r\n",
+      "T00 ERR ... 2023-9-1 5:22:31 Evaluating qmregion 0\r\n",
+      "T00 ERR ... 2023-9-1 5:22:31 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
+      "T00 ERR ... 2023-9-1 5:22:31 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
       "T00 ERR ... Running DFT calculation\r\n",
-      "T00 ERR ... 2023-8-25 5:24:41 Using 2 threads\r\n",
-      "T00 ERR ... 2023-8-25 5:24:41 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2023-9-1 5:22:31 Using 2 threads\r\n",
+      "T00 ERR ... 2023-9-1 5:22:31 Using native Eigen implementation, no BLAS overload \r\n",
       "T00 ERR ...  Molecule Coordinates [A] \r\n",
       "T00 ERR ...   C   +30.3000 +1.2704 +5.5205\r\n",
       "T00 ERR ...   H   +31.2392 +1.4802 +6.0301\r\n",
       "T00 ERR ...   H   +30.4910 +0.6554 +4.6433\r\n",
       "T00 ERR ...   H   +29.8500 +2.2100 +5.2100\r\n",
       "T00 ERR ...   H   +29.6200 +0.7500 +6.2000\r\n",
-      "T00 ERR ... 2023-8-25 5:24:41 Loaded DFT Basis Set 3-21G with 17 functions\r\n",
-      "T00 ERR ... 2023-8-25 5:24:41 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
-      "T00 ERR ... 2023-8-25 5:24:41 Total number of electrons: 10\r\n",
-      "T00 ERR ... 2023-8-25 5:24:41 Smallest value of AOOverlap matrix is 0.03364074275\r\n",
-      "T00 ERR ... 2023-8-25 5:24:41 Removed 0 basisfunction from inverse overlap matrix\r\n",
-      "T00 ERR ... 2023-8-25 5:24:41 Convergence Options:\r\n",
+      "T00 ERR ... 2023-9-1 5:22:31 Loaded DFT Basis Set 3-21G with 17 functions\r\n",
+      "T00 ERR ... 2023-9-1 5:22:31 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
+      "T00 ERR ... 2023-9-1 5:22:31 Total number of electrons: 10\r\n",
+      "T00 ERR ... 2023-9-1 5:22:31 Smallest value of AOOverlap matrix is 0.03364074275\r\n",
+      "T00 ERR ... 2023-9-1 5:22:31 Removed 0 basisfunction from inverse overlap matrix\r\n",
+      "T00 ERR ... 2023-9-1 5:22:31 Convergence Options:\r\n",
       "T00 ERR ... \t\t Delta E [Ha]: 1e-07\r\n",
       "T00 ERR ... \t\t DIIS max error: 1e-07\r\n",
       "T00 ERR ... \t\t DIIS histlength: 20\r\n",
@@ -14427,10 +14427,10 @@
       "T00 ERR ... \t\t Levelshift[Ha]: 0\r\n",
       "T00 ERR ... \t\t Levelshift end: 0.2\r\n",
       "T00 ERR ... \t\t Mixing Parameter alpha: 0.7\r\n",
-      "T00 ERR ... 2023-8-25 5:24:41 Setup invariant parts of Electron Repulsion integrals \r\n",
-      "T00 ERR ... 2023-8-25 5:24:41 Constructed independent particle hamiltonian \r\n",
-      "T00 ERR ... 2023-8-25 5:24:41 Nuclear Repulsion Energy is 13.4434088\r\n",
-      "T00 ERR ... 2023-8-25 5:24:41 1350 External sites\r\n",
+      "T00 ERR ... 2023-9-1 5:22:31 Setup invariant parts of Electron Repulsion integrals \r\n",
+      "T00 ERR ... 2023-9-1 5:22:31 Constructed independent particle hamiltonian \r\n",
+      "T00 ERR ... 2023-9-1 5:22:31 Nuclear Repulsion Energy is 13.4434088\r\n",
+      "T00 ERR ... 2023-9-1 5:22:31 1350 External sites\r\n",
       "T00 ERR ...  Name      Coordinates[a0]     charge[e]         dipole[e*a0]    \r\n",
       "T00 ERR ...   C   +63.8902 +7.9543 +11.0171   -0.3282   +0.0084 +0.0002 -0.0060\r\n",
       "T00 ERR ...   H   +62.3892 +6.5470 +10.9796   +0.0824   +0.0087 +0.0017 +0.0002\r\n",
@@ -14484,78 +14484,78 @@
       "T00 ERR ...   H   +63.3627 +17.1020 +18.3492   +0.0819   -0.0013 -0.0005 +0.0014\r\n",
       "T00 ERR ...               ... (1300 sites not displayed)\r\n",
       "\r\n",
-      "T00 ERR ... 2023-8-25 5:24:41 Filled DFT external multipole potential matrix\r\n",
-      "T00 ERR ... 2023-8-25 5:24:41 Nuclei-external site interaction energy 0.0204347161\r\n",
-      "T00 ERR ... 2023-8-25 5:24:41 Using hybrid functional with alpha=0.25\r\n",
-      "T00 ERR ... 2023-8-25 5:24:42 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
-      "T00 ERR ... 2023-8-25 5:24:42 Setup Initial Guess using: atom\r\n",
-      "T00 ERR ... 2023-8-25 5:24:42 Calculating atom density for Cadding at \r\n",
+      "T00 ERR ... 2023-9-1 5:22:31 Filled DFT external multipole potential matrix\r\n",
+      "T00 ERR ... 2023-9-1 5:22:31 Nuclei-external site interaction energy 0.0204347161\r\n",
+      "T00 ERR ... 2023-9-1 5:22:31 Using hybrid functional with alpha=0.25\r\n",
+      "T00 ERR ... 2023-9-1 5:22:31 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
+      "T00 ERR ... 2023-9-1 5:22:31 Setup Initial Guess using: atom\r\n",
+      "T00 ERR ... 2023-9-1 5:22:31 Calculating atom density for Cadding at \r\n",
       " position\r\n",
       "\r\n",
-      "T00 ERR ... 2023-8-25 5:24:43 Calculating atom density for Hadding at \r\n",
+      "T00 ERR ... 2023-9-1 5:22:32 Calculating atom density for Hadding at \r\n",
       " position\r\n",
       "\r\n",
-      "T00 ERR ... 2023-8-25 5:24:43 STARTING SCF cycle\r\n",
+      "T00 ERR ... 2023-9-1 5:22:32 STARTING SCF cycle\r\n",
       "T00 ERR ...  --------------------------------------------------------------------------\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:43 Iteration 1 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:43 Total Energy -40.1458598207\r\n",
-      "T00 ERR ... 2023-8-25 5:24:43 DIIs error 0.219656742681\r\n",
-      "T00 ERR ... 2023-8-25 5:24:43 Delta Etot 0\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:43 Iteration 2 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:43 Total Energy -40.18177831\r\n",
-      "T00 ERR ... 2023-8-25 5:24:43 DIIs error 0.128764129509\r\n",
-      "T00 ERR ... 2023-8-25 5:24:43 Delta Etot -0.0359184893321\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:43 Iteration 3 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:43 Total Energy -40.1982525566\r\n",
-      "T00 ERR ... 2023-8-25 5:24:43 DIIs error 0.0793380371981\r\n",
-      "T00 ERR ... 2023-8-25 5:24:43 Delta Etot -0.0164742465678\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:43 Iteration 4 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:43 Total Energy -40.2289133259\r\n",
-      "T00 ERR ... 2023-8-25 5:24:43 DIIs error 0.0296216588801\r\n",
-      "T00 ERR ... 2023-8-25 5:24:43 Delta Etot -0.0306607692472\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:43 Iteration 5 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:43 Total Energy -40.2288054327\r\n",
-      "T00 ERR ... 2023-8-25 5:24:43 DIIs error 0.0312016728405\r\n",
-      "T00 ERR ... 2023-8-25 5:24:43 Delta Etot 0.000107893193814\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:43 Iteration 6 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:43 Total Energy -40.2311567742\r\n",
-      "T00 ERR ... 2023-8-25 5:24:43 DIIs error 0.000318998771107\r\n",
-      "T00 ERR ... 2023-8-25 5:24:43 Delta Etot -0.00235134156109\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:43 Iteration 7 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:44 Total Energy -40.2311570292\r\n",
-      "T00 ERR ... 2023-8-25 5:24:44 DIIs error 2.05176369376e-05\r\n",
-      "T00 ERR ... 2023-8-25 5:24:44 Delta Etot -2.54942136735e-07\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:44 Iteration 8 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:44 Total Energy -40.2311570294\r\n",
-      "T00 ERR ... 2023-8-25 5:24:44 DIIs error 1.08288602045e-05\r\n",
-      "T00 ERR ... 2023-8-25 5:24:44 Delta Etot -2.45684361744e-10\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:44 Iteration 9 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:44 Total Energy -40.2311570298\r\n",
-      "T00 ERR ... 2023-8-25 5:24:44 DIIs error 3.38123568481e-06\r\n",
-      "T00 ERR ... 2023-8-25 5:24:44 Delta Etot -3.93576726765e-10\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:44 Iteration 10 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:44 Total Energy -40.2311570298\r\n",
-      "T00 ERR ... 2023-8-25 5:24:44 DIIs error 9.01558761247e-07\r\n",
-      "T00 ERR ... 2023-8-25 5:24:44 Delta Etot -4.23483470513e-11\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:44 Iteration 11 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:44 Total Energy -40.2311570298\r\n",
-      "T00 ERR ... 2023-8-25 5:24:44 DIIs error 1.37147852244e-09\r\n",
-      "T00 ERR ... 2023-8-25 5:24:44 Delta Etot -2.94164692605e-12\r\n",
-      "T00 ERR ... 2023-8-25 5:24:44 Total Energy has converged to -2.94164693e-12[Ha] after 11 iterations. DIIS error is converged up to 1.37147852e-09\r\n",
-      "T00 ERR ... 2023-8-25 5:24:44 Final Single Point Energy -40.2311570298 Ha\r\n",
-      "T00 ERR ... 2023-8-25 5:24:44 Final Local Exc contribution -5.1842972773 Ha\r\n",
-      "T00 ERR ... 2023-8-25 5:24:44 Final Non Local Ex contribution -1.63926650414 Ha\r\n",
+      "T00 ERR ... 2023-9-1 5:22:32 Iteration 1 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:32 Total Energy -40.1458598207\r\n",
+      "T00 ERR ... 2023-9-1 5:22:32 DIIs error 0.219656742681\r\n",
+      "T00 ERR ... 2023-9-1 5:22:32 Delta Etot 0\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:32 Iteration 2 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:32 Total Energy -40.18177831\r\n",
+      "T00 ERR ... 2023-9-1 5:22:32 DIIs error 0.128764129509\r\n",
+      "T00 ERR ... 2023-9-1 5:22:32 Delta Etot -0.035918489332\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:32 Iteration 3 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:32 Total Energy -40.1982525566\r\n",
+      "T00 ERR ... 2023-9-1 5:22:32 DIIs error 0.0793380371981\r\n",
+      "T00 ERR ... 2023-9-1 5:22:32 Delta Etot -0.0164742465678\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:32 Iteration 4 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:32 Total Energy -40.2289133259\r\n",
+      "T00 ERR ... 2023-9-1 5:22:32 DIIs error 0.0296216588801\r\n",
+      "T00 ERR ... 2023-9-1 5:22:32 Delta Etot -0.0306607692472\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:32 Iteration 5 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:33 Total Energy -40.2288054327\r\n",
+      "T00 ERR ... 2023-9-1 5:22:33 DIIs error 0.0312016728405\r\n",
+      "T00 ERR ... 2023-9-1 5:22:33 Delta Etot 0.000107893193857\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:33 Iteration 6 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:33 Total Energy -40.2311567742\r\n",
+      "T00 ERR ... 2023-9-1 5:22:33 DIIs error 0.00031899877114\r\n",
+      "T00 ERR ... 2023-9-1 5:22:33 Delta Etot -0.00235134156112\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:33 Iteration 7 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:33 Total Energy -40.2311570292\r\n",
+      "T00 ERR ... 2023-9-1 5:22:33 DIIs error 2.05176369434e-05\r\n",
+      "T00 ERR ... 2023-9-1 5:22:33 Delta Etot -2.54942165157e-07\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:33 Iteration 8 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:33 Total Energy -40.2311570294\r\n",
+      "T00 ERR ... 2023-9-1 5:22:33 DIIs error 1.08288602138e-05\r\n",
+      "T00 ERR ... 2023-9-1 5:22:33 Delta Etot -2.45726994308e-10\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:33 Iteration 9 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:33 Total Energy -40.2311570298\r\n",
+      "T00 ERR ... 2023-9-1 5:22:33 DIIs error 3.38123567332e-06\r\n",
+      "T00 ERR ... 2023-9-1 5:22:33 Delta Etot -3.93605148474e-10\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:33 Iteration 10 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:33 Total Energy -40.2311570298\r\n",
+      "T00 ERR ... 2023-9-1 5:22:33 DIIs error 9.01558781971e-07\r\n",
+      "T00 ERR ... 2023-9-1 5:22:33 Delta Etot -4.22843982051e-11\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:33 Iteration 11 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:33 Total Energy -40.2311570298\r\n",
+      "T00 ERR ... 2023-9-1 5:22:33 DIIs error 1.37147651491e-09\r\n",
+      "T00 ERR ... 2023-9-1 5:22:33 Delta Etot -2.9487523534e-12\r\n",
+      "T00 ERR ... 2023-9-1 5:22:33 Total Energy has converged to -2.94875235e-12[Ha] after 11 iterations. DIIS error is converged up to 1.37147651e-09\r\n",
+      "T00 ERR ... 2023-9-1 5:22:33 Final Single Point Energy -40.2311570298 Ha\r\n",
+      "T00 ERR ... 2023-9-1 5:22:33 Final Local Exc contribution -5.1842972773 Ha\r\n",
+      "T00 ERR ... 2023-9-1 5:22:33 Final Non Local Ex contribution -1.63926650414 Ha\r\n",
       "T00 ERR ...   Orbital energies: \r\n",
       "T00 ERR ...   index occupation energy(Hartree) \r\n",
       "T00 ERR ...      0      2   -10.1479683078\r\n",
@@ -14575,17 +14575,17 @@
       "T00 ERR ...     14      0   +1.0902661920\r\n",
       "T00 ERR ...     15      0   +1.0920981492\r\n",
       "T00 ERR ...     16      0   +1.7120862101\r\n",
-      "T00 ERR ... 2023-8-25 5:24:44 Electric Dipole is[e*bohr]:\r\n",
+      "T00 ERR ... 2023-9-1 5:22:33 Electric Dipole is[e*bohr]:\r\n",
       "\t\t dx=0.0171961071928\r\n",
       "\t\t dy=0.0348517866199\r\n",
-      "\t\t dz=-0.0139232613618\r\n",
+      "\t\t dz=-0.0139232613617\r\n",
       "T00 ERR ... Writing result to temp.orb\r\n",
-      "T00 ERR ... 2023-8-25 5:24:44 DFT calculation took 2.765879889 seconds.\r\n",
-      "T00 ERR ... 2023-8-25 5:24:44 RPA level range [0:16]\r\n",
-      "T00 ERR ... 2023-8-25 5:24:44 GW  level range [0:16]\r\n",
-      "T00 ERR ... 2023-8-25 5:24:44 BSE level range occ[0:4]  virt[5:16]\r\n",
+      "T00 ERR ... 2023-9-1 5:22:33 DFT calculation took 2.644983598 seconds.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:33 RPA level range [0:16]\r\n",
+      "T00 ERR ... 2023-9-1 5:22:33 GW  level range [0:16]\r\n",
+      "T00 ERR ... 2023-9-1 5:22:33 BSE level range occ[0:4]  virt[5:16]\r\n",
       "T00 ERR ...  BSE type: full\r\n",
-      "T00 ERR ... 2023-8-25 5:24:44 BSE Hamiltonian has size 120x120\r\n",
+      "T00 ERR ... 2023-9-1 5:22:33 BSE Hamiltonian has size 120x120\r\n",
       "T00 ERR ...  BSE without Hqp offdiagonal elements\r\n",
       "T00 ERR ...  Running GW as: G0W0\r\n",
       "T00 ERR ...  qp_sc_limit [Hartree]: 1e-05\r\n",
@@ -14600,26 +14600,26 @@
       "T00 ERR ...  QP solver: grid\r\n",
       "T00 ERR ...  QP grid steps: 1001\r\n",
       "T00 ERR ...  QP grid spacing: 0.001\r\n",
-      "T00 ERR ... 2023-8-25 5:24:44 Using 2 threads\r\n",
-      "T00 ERR ... 2023-8-25 5:24:44 Using native Eigen implementation, no BLAS overload \r\n",
-      "T00 ERR ... 2023-8-25 5:24:44 Molecule Coordinates [A] \r\n",
+      "T00 ERR ... 2023-9-1 5:22:33 Using 2 threads\r\n",
+      "T00 ERR ... 2023-9-1 5:22:33 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2023-9-1 5:22:33 Molecule Coordinates [A] \r\n",
       "T00 ERR ...     0    C   30.3000 1.2704 5.5205\r\n",
       "T00 ERR ...     1    H   31.2392 1.4802 6.0301\r\n",
       "T00 ERR ...     2    H   30.4910 0.6554 4.6433\r\n",
       "T00 ERR ...     3    H   29.8500 2.2100 5.2100\r\n",
       "T00 ERR ...     4    H   29.6200 0.7500 6.2000\r\n",
-      "T00 ERR ... 2023-8-25 5:24:44 DFT data was created by xtp\r\n",
-      "T00 ERR ... 2023-8-25 5:24:44 Loaded DFT Basis Set 3-21G\r\n",
-      "T00 ERR ... 2023-8-25 5:24:44 Filled DFT Basis of size 17\r\n",
-      "T00 ERR ... 2023-8-25 5:24:44 Loaded Auxbasis Set aux-def2-svp\r\n",
-      "T00 ERR ... 2023-8-25 5:24:44 Filled Auxbasis of size 104\r\n",
-      "T00 ERR ... 2023-8-25 5:24:44 Calculating Mmn_beta (3-center-repulsion x orbitals)  \r\n",
-      "T00 ERR ... 2023-8-25 5:24:44 Calculated Mmn_beta (3-center-repulsion x orbitals)  \r\n",
-      "T00 ERR ... 2023-8-25 5:24:44 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH\r\n",
-      "T00 ERR ... 2023-8-25 5:24:44 Set hybrid exchange factor: 0.25\r\n",
-      "T00 ERR ... 2023-8-25 5:24:44 Calculated exchange-correlation expectation values \r\n",
-      "T00 ERR ... 2023-8-25 5:24:44 Calculated Hartree exchange contribution\r\n",
-      "T00 ERR ... 2023-8-25 5:24:44 Scissor shifting DFT energies by: 0 Hrt\r\n",
+      "T00 ERR ... 2023-9-1 5:22:33 DFT data was created by xtp\r\n",
+      "T00 ERR ... 2023-9-1 5:22:33 Loaded DFT Basis Set 3-21G\r\n",
+      "T00 ERR ... 2023-9-1 5:22:33 Filled DFT Basis of size 17\r\n",
+      "T00 ERR ... 2023-9-1 5:22:33 Loaded Auxbasis Set aux-def2-svp\r\n",
+      "T00 ERR ... 2023-9-1 5:22:33 Filled Auxbasis of size 104\r\n",
+      "T00 ERR ... 2023-9-1 5:22:33 Calculating Mmn_beta (3-center-repulsion x orbitals)  \r\n",
+      "T00 ERR ... 2023-9-1 5:22:33 Calculated Mmn_beta (3-center-repulsion x orbitals)  \r\n",
+      "T00 ERR ... 2023-9-1 5:22:33 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH\r\n",
+      "T00 ERR ... 2023-9-1 5:22:33 Set hybrid exchange factor: 0.25\r\n",
+      "T00 ERR ... 2023-9-1 5:22:33 Calculated exchange-correlation expectation values \r\n",
+      "T00 ERR ... 2023-9-1 5:22:33 Calculated Hartree exchange contribution\r\n",
+      "T00 ERR ... 2023-9-1 5:22:33 Scissor shifting DFT energies by: 0 Hrt\r\n",
       "T00 ERR ...   ====== Perturbative quasiparticle energies (Hartree) ====== \r\n",
       "T00 ERR ...    DeltaHLGap = +0.215499 Hartree\r\n",
       "T00 ERR ...   Level =    0 DFT = -10.1480 VXC = -1.7031 S-X = -2.6689 S-C = +0.5631 GWA = -10.5506\r\n",
@@ -14639,8 +14639,8 @@
       "T00 ERR ...   Level =   14 DFT = +1.0903 VXC = -0.3954 S-X = -0.1271 S-C = -0.1730 GWA = +1.1856\r\n",
       "T00 ERR ...   Level =   15 DFT = +1.0921 VXC = -0.3947 S-X = -0.1268 S-C = -0.1727 GWA = +1.1872\r\n",
       "T00 ERR ...   Level =   16 DFT = +1.7121 VXC = -0.3559 S-X = -0.1045 S-C = -0.0297 GWA = +1.9338\r\n",
-      "T00 ERR ... 2023-8-25 5:24:44 Calculated offdiagonal part of Sigma  \r\n",
-      "T00 ERR ... 2023-8-25 5:24:44 Full quasiparticle Hamiltonian  \r\n",
+      "T00 ERR ... 2023-9-1 5:22:33 Calculated offdiagonal part of Sigma  \r\n",
+      "T00 ERR ... 2023-9-1 5:22:33 Full quasiparticle Hamiltonian  \r\n",
       "T00 ERR ...   ====== Diagonalized quasiparticle energies (Hartree) ====== \r\n",
       "T00 ERR ...   Level =    0 PQP = -10.550618 DQP = -10.550803 \r\n",
       "T00 ERR ...   Level =    1 PQP = -0.824131 DQP = -0.824570 \r\n",
@@ -14659,27 +14659,27 @@
       "T00 ERR ...   Level =   14 PQP = +1.185570 DQP = +1.191547 \r\n",
       "T00 ERR ...   Level =   15 PQP = +1.187236 DQP = +1.289789 \r\n",
       "T00 ERR ...   Level =   16 PQP = +1.933779 DQP = +1.947610 \r\n",
-      "T00 ERR ... 2023-8-25 5:24:44 Diagonalized QP Hamiltonian  \r\n",
-      "T00 ERR ... 2023-8-25 5:24:44 GW calculation took 0.199590963 seconds.\r\n",
-      "T00 ERR ... 2023-8-25 5:24:44 Setup Full triplet hamiltonian \r\n",
-      "T00 ERR ... 2023-8-25 5:24:44 Davidson Solver using 2 threads.\r\n",
-      "T00 ERR ... 2023-8-25 5:24:44 Tolerance : 0.0001\r\n",
-      "T00 ERR ... 2023-8-25 5:24:44 DPR Correction\r\n",
-      "T00 ERR ... 2023-8-25 5:24:44 Matrix size : 120x120\r\n",
-      "T00 ERR ... 2023-8-25 5:24:44 iter\tSearch Space\tNorm\r\n",
-      "T00 ERR ... 2023-8-25 5:24:44    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:24:44    1           35 \t 1.42e-02 \t  0.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:24:44    2           50 \t 8.66e-04 \t 10.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:24:44    3           62 \t 2.83e-05 \t 100.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:24:44 Davidson converged after 3 iterations.\r\n",
-      "T00 ERR ... 2023-8-25 5:24:44-----------------------------------\r\n",
-      "T00 ERR ... 2023-8-25 5:24:44- Davidson ran for 0.011941023secs.\r\n",
-      "T00 ERR ... 2023-8-25 5:24:44-----------------------------------\r\n",
-      "T00 ERR ... 2023-8-25 5:24:44 Solved BSE for triplets \r\n",
+      "T00 ERR ... 2023-9-1 5:22:33 Diagonalized QP Hamiltonian  \r\n",
+      "T00 ERR ... 2023-9-1 5:22:33 GW calculation took 0.190232223 seconds.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:33 Setup Full triplet hamiltonian \r\n",
+      "T00 ERR ... 2023-9-1 5:22:33 Davidson Solver using 2 threads.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:33 Tolerance : 0.0001\r\n",
+      "T00 ERR ... 2023-9-1 5:22:33 DPR Correction\r\n",
+      "T00 ERR ... 2023-9-1 5:22:33 Matrix size : 120x120\r\n",
+      "T00 ERR ... 2023-9-1 5:22:33 iter\tSearch Space\tNorm\r\n",
+      "T00 ERR ... 2023-9-1 5:22:33    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:22:34    1           35 \t 1.42e-02 \t  0.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:22:34    2           50 \t 8.66e-04 \t 10.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:22:34    3           62 \t 2.83e-05 \t 100.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:22:34 Davidson converged after 3 iterations.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:34-----------------------------------\r\n",
+      "T00 ERR ... 2023-9-1 5:22:34- Davidson ran for 0.011688714secs.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:34-----------------------------------\r\n",
+      "T00 ERR ... 2023-9-1 5:22:34 Solved BSE for triplets \r\n",
       "T00 ERR ...   ====== triplet energies (eV) ====== \r\n",
-      "T00 ERR ...   T =    1 Omega = +11.596180714270 eV  lamdba = +106.93 nm <FT> = +22.8066 <K_d> = -11.2105\r\n",
+      "T00 ERR ...   T =    1 Omega = +11.596180714271 eV  lamdba = +106.93 nm <FT> = +22.8066 <K_d> = -11.2105\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =    2 Omega = +11.766968309093 eV  lamdba = +105.38 nm <FT> = +22.9498 <K_d> = -11.1829\r\n",
+      "T00 ERR ...   T =    2 Omega = +11.766968309094 eV  lamdba = +105.38 nm <FT> = +22.9498 <K_d> = -11.1829\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =    3 Omega = +11.821827371795 eV  lamdba = +104.89 nm <FT> = +22.4523 <K_d> = -10.6305\r\n",
       "T00 ERR ...    \r\n",
@@ -14699,35 +14699,35 @@
       "T00 ERR ...   T =   10 Omega = +14.370760772511 eV  lamdba = +86.29 nm <FT> = +22.8625 <K_d> = -8.4918\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+2    : 59.8%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ... 2023-8-25 5:24:44 Setup Full singlet hamiltonian \r\n",
-      "T00 ERR ... 2023-8-25 5:24:44 Davidson Solver using 2 threads.\r\n",
-      "T00 ERR ... 2023-8-25 5:24:44 Tolerance : 0.0001\r\n",
-      "T00 ERR ... 2023-8-25 5:24:44 DPR Correction\r\n",
-      "T00 ERR ... 2023-8-25 5:24:44 Matrix size : 120x120\r\n",
-      "T00 ERR ... 2023-8-25 5:24:44 iter\tSearch Space\tNorm\r\n",
-      "T00 ERR ... 2023-8-25 5:24:44    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:24:44    1           35 \t 1.29e-02 \t  0.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:24:44    2           50 \t 9.32e-04 \t 40.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:24:44    3           61 \t 3.36e-05 \t 100.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:24:44 Davidson converged after 3 iterations.\r\n",
-      "T00 ERR ... 2023-8-25 5:24:44-----------------------------------\r\n",
-      "T00 ERR ... 2023-8-25 5:24:44- Davidson ran for 0.016746973secs.\r\n",
-      "T00 ERR ... 2023-8-25 5:24:44-----------------------------------\r\n",
-      "T00 ERR ... 2023-8-25 5:24:44 Solved BSE for singlets \r\n",
+      "T00 ERR ... 2023-9-1 5:22:34 Setup Full singlet hamiltonian \r\n",
+      "T00 ERR ... 2023-9-1 5:22:34 Davidson Solver using 2 threads.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:34 Tolerance : 0.0001\r\n",
+      "T00 ERR ... 2023-9-1 5:22:34 DPR Correction\r\n",
+      "T00 ERR ... 2023-9-1 5:22:34 Matrix size : 120x120\r\n",
+      "T00 ERR ... 2023-9-1 5:22:34 iter\tSearch Space\tNorm\r\n",
+      "T00 ERR ... 2023-9-1 5:22:34    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:22:34    1           35 \t 1.29e-02 \t  0.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:22:34    2           50 \t 9.32e-04 \t 40.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:22:34    3           61 \t 3.36e-05 \t 100.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:22:34 Davidson converged after 3 iterations.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:34-----------------------------------\r\n",
+      "T00 ERR ... 2023-9-1 5:22:34- Davidson ran for 0.012743315secs.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:34-----------------------------------\r\n",
+      "T00 ERR ... 2023-9-1 5:22:34 Solved BSE for singlets \r\n",
       "T00 ERR ...   ====== singlet energies (eV) ====== \r\n",
       "T00 ERR ...   S =    1 Omega = +13.841018751955 eV  lamdba = +89.59 nm <FT> = +21.2211 <K_x> = +0.9816 <K_d> = -8.3617\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.5271 dy = +0.4204 dz = -0.3380 |d|^2 = +0.5689 f = +0.1929\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+0    : 98.7%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    2 Omega = +13.902573923801 eV  lamdba = +89.19 nm <FT> = +21.2948 <K_x> = +1.0336 <K_d> = -8.4258\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.2054 dy = -0.6244 dz = -0.4756 |d|^2 = +0.6583 f = +0.2242\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.2054 dy = +0.6244 dz = +0.4756 |d|^2 = +0.6583 f = +0.2242\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+0    : 97.0%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    3 Omega = +13.964478239546 eV  lamdba = +88.80 nm <FT> = +21.3551 <K_x> = +1.1809 <K_d> = -8.5715\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.6221 dy = -0.3073 dz = +0.6422 |d|^2 = +0.8938 f = +0.3058\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.6221 dy = +0.3073 dz = -0.6422 |d|^2 = +0.8938 f = +0.3058\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+0    : 97.5%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =    4 Omega = +14.553151723760 eV  lamdba = +85.20 nm <FT> = +22.7212 <K_x> = +0.3347 <K_d> = -8.5027\r\n",
+      "T00 ERR ...   S =    4 Omega = +14.553151723761 eV  lamdba = +85.20 nm <FT> = +22.7212 <K_x> = +0.3347 <K_d> = -8.5027\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1671 dy = -0.0651 dz = +0.0373 |d|^2 = +0.0336 f = +0.0120\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+1    : 76.2%\r\n",
       "T00 ERR ... \r\n",
@@ -14740,55 +14740,55 @@
       "T00 ERR ...            HOMO-0   -> LUMO+2    : 56.0%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    7 Omega = +14.989501459370 eV  lamdba = +82.72 nm <FT> = +22.8533 <K_x> = +0.7066 <K_d> = -8.5704\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0544 dy = +0.0836 dz = +0.0645 |d|^2 = +0.0141 f = +0.0052\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0544 dy = -0.0836 dz = -0.0645 |d|^2 = +0.0141 f = +0.0052\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    8 Omega = +15.012626209267 eV  lamdba = +82.60 nm <FT> = +22.9031 <K_x> = +0.6695 <K_d> = -8.5599\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0235 dy = +0.0453 dz = -0.0331 |d|^2 = +0.0037 f = +0.0014\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0235 dy = -0.0453 dz = +0.0331 |d|^2 = +0.0037 f = +0.0014\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+3    : 69.1%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    9 Omega = +15.999483394098 eV  lamdba = +77.50 nm <FT> = +23.1699 <K_x> = +2.1930 <K_d> = -9.3634\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.9040 dy = +0.8756 dz = -0.5764 |d|^2 = +1.9162 f = +0.7511\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.9040 dy = -0.8756 dz = +0.5764 |d|^2 = +1.9162 f = +0.7511\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+1    : 59.7%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   10 Omega = +16.031470675674 eV  lamdba = +77.35 nm <FT> = +23.2242 <K_x> = +2.2784 <K_d> = -9.4711\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.4228 dy = -1.0702 dz = -0.8490 |d|^2 = +2.0448 f = +0.8031\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.4228 dy = +1.0702 dz = +0.8490 |d|^2 = +2.0448 f = +0.8031\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:44 BSE calculation took 0.032249633 seconds.\r\n",
-      "T00 ERR ... 2023-8-25 5:24:44 GWBSE calculation finished \r\n",
+      "T00 ERR ... 2023-9-1 5:22:34 BSE calculation took 0.028001233 seconds.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:34 GWBSE calculation finished \r\n",
       "T00 ERR ... Next State is: s1\r\n",
-      "T00 ERR ... 2023-8-25 5:24:44 Evaluating polarregion 1\r\n",
-      "T00 ERR ... 2023-8-25 5:24:44 Evaluating interaction between polarregion 1 and qmregion 0\r\n",
+      "T00 ERR ... 2023-9-1 5:22:34 Evaluating polarregion 1\r\n",
+      "T00 ERR ... 2023-9-1 5:22:34 Evaluating interaction between polarregion 1 and qmregion 0\r\n",
       "T00 ERR ... Next State is: s1\r\n",
-      "T00 ERR ... 2023-8-25 5:24:45 Evaluating interaction between polarregion 1 and staticregion 2\r\n",
-      "T00 ERR ... 2023-8-25 5:24:45 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n",
-      "T00 ERR ... 2023-8-25 5:24:45 CG: #iterations: 5, estimated error: 1.82320981153e-05\r\n",
+      "T00 ERR ... 2023-9-1 5:22:34 Evaluating interaction between polarregion 1 and staticregion 2\r\n",
+      "T00 ERR ... 2023-9-1 5:22:34 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:34 CG: #iterations: 5, estimated error: 1.82320981152e-05\r\n",
       "T00 ERR ...   Total static energy [hrt]= 0.0009102654542\r\n",
       "T00 ERR ...   Total polar energy [hrt]= 0.0007586913405\r\n",
       "T00 ERR ...  Total energy [hrt]= 0.001668956795\r\n",
-      "T00 ERR ... 2023-8-25 5:24:45 Evaluating staticregion 2\r\n",
-      "T00 ERR ... 2023-8-25 5:24:45 Writing checkpoint to checkpoint_iter_4.hdf5\r\n",
+      "T00 ERR ... 2023-9-1 5:22:34 Evaluating staticregion 2\r\n",
+      "T00 ERR ... 2023-9-1 5:22:34 Writing checkpoint to checkpoint_iter_4.hdf5\r\n",
       "T00 ERR ...  Region:qmregion 0 is not converged deltaE=0.0001281011347 RMS Dmat=0.006202998419 MaxDmat=0.03552164256\r\n",
-      "T00 ERR ... 2023-8-25 5:24:45 Region:polarregion 1 is not converged deltaE=6.721389319e-05\r\n",
-      "T00 ERR ... 2023-8-25 5:24:45 --Total Energy all regions -39.72084001\r\n",
-      "T00 ERR ... 2023-8-25 5:24:45 --Inter Region SCF Iteration 5 of 50\r\n",
-      "T00 ERR ... 2023-8-25 5:24:45 Evaluating qmregion 0\r\n",
-      "T00 ERR ... 2023-8-25 5:24:45 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
-      "T00 ERR ... 2023-8-25 5:24:45 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
+      "T00 ERR ... 2023-9-1 5:22:34 Region:polarregion 1 is not converged deltaE=6.721389319e-05\r\n",
+      "T00 ERR ... 2023-9-1 5:22:34 --Total Energy all regions -39.72084001\r\n",
+      "T00 ERR ... 2023-9-1 5:22:34 --Inter Region SCF Iteration 5 of 50\r\n",
+      "T00 ERR ... 2023-9-1 5:22:34 Evaluating qmregion 0\r\n",
+      "T00 ERR ... 2023-9-1 5:22:34 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
+      "T00 ERR ... 2023-9-1 5:22:34 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
       "T00 ERR ... Running DFT calculation\r\n",
-      "T00 ERR ... 2023-8-25 5:24:45 Using 2 threads\r\n",
-      "T00 ERR ... 2023-8-25 5:24:45 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2023-9-1 5:22:34 Using 2 threads\r\n",
+      "T00 ERR ... 2023-9-1 5:22:34 Using native Eigen implementation, no BLAS overload \r\n",
       "T00 ERR ...  Molecule Coordinates [A] \r\n",
       "T00 ERR ...   C   +30.3000 +1.2704 +5.5205\r\n",
       "T00 ERR ...   H   +31.2392 +1.4802 +6.0301\r\n",
       "T00 ERR ...   H   +30.4910 +0.6554 +4.6433\r\n",
       "T00 ERR ...   H   +29.8500 +2.2100 +5.2100\r\n",
       "T00 ERR ...   H   +29.6200 +0.7500 +6.2000\r\n",
-      "T00 ERR ... 2023-8-25 5:24:45 Loaded DFT Basis Set 3-21G with 17 functions\r\n",
-      "T00 ERR ... 2023-8-25 5:24:45 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
-      "T00 ERR ... 2023-8-25 5:24:45 Total number of electrons: 10\r\n",
-      "T00 ERR ... 2023-8-25 5:24:45 Smallest value of AOOverlap matrix is 0.03364074275\r\n",
-      "T00 ERR ... 2023-8-25 5:24:45 Removed 0 basisfunction from inverse overlap matrix\r\n",
-      "T00 ERR ... 2023-8-25 5:24:45 Convergence Options:\r\n",
+      "T00 ERR ... 2023-9-1 5:22:34 Loaded DFT Basis Set 3-21G with 17 functions\r\n",
+      "T00 ERR ... 2023-9-1 5:22:34 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
+      "T00 ERR ... 2023-9-1 5:22:34 Total number of electrons: 10\r\n",
+      "T00 ERR ... 2023-9-1 5:22:34 Smallest value of AOOverlap matrix is 0.03364074275\r\n",
+      "T00 ERR ... 2023-9-1 5:22:34 Removed 0 basisfunction from inverse overlap matrix\r\n",
+      "T00 ERR ... 2023-9-1 5:22:34 Convergence Options:\r\n",
       "T00 ERR ... \t\t Delta E [Ha]: 1e-07\r\n",
       "T00 ERR ... \t\t DIIS max error: 1e-07\r\n",
       "T00 ERR ... \t\t DIIS histlength: 20\r\n",
@@ -14798,10 +14798,10 @@
       "T00 ERR ... \t\t Levelshift[Ha]: 0\r\n",
       "T00 ERR ... \t\t Levelshift end: 0.2\r\n",
       "T00 ERR ... \t\t Mixing Parameter alpha: 0.7\r\n",
-      "T00 ERR ... 2023-8-25 5:24:45 Setup invariant parts of Electron Repulsion integrals \r\n",
-      "T00 ERR ... 2023-8-25 5:24:45 Constructed independent particle hamiltonian \r\n",
-      "T00 ERR ... 2023-8-25 5:24:45 Nuclear Repulsion Energy is 13.4434088\r\n",
-      "T00 ERR ... 2023-8-25 5:24:45 1350 External sites\r\n",
+      "T00 ERR ... 2023-9-1 5:22:34 Setup invariant parts of Electron Repulsion integrals \r\n",
+      "T00 ERR ... 2023-9-1 5:22:34 Constructed independent particle hamiltonian \r\n",
+      "T00 ERR ... 2023-9-1 5:22:34 Nuclear Repulsion Energy is 13.4434088\r\n",
+      "T00 ERR ... 2023-9-1 5:22:34 1350 External sites\r\n",
       "T00 ERR ...  Name      Coordinates[a0]     charge[e]         dipole[e*a0]    \r\n",
       "T00 ERR ...   C   +63.8902 +7.9543 +11.0171   -0.3282   +0.0087 +0.0007 -0.0060\r\n",
       "T00 ERR ...   H   +62.3892 +6.5470 +10.9796   +0.0824   +0.0091 +0.0023 +0.0000\r\n",
@@ -14855,78 +14855,78 @@
       "T00 ERR ...   H   +63.3627 +17.1020 +18.3492   +0.0819   -0.0014 -0.0005 +0.0014\r\n",
       "T00 ERR ...               ... (1300 sites not displayed)\r\n",
       "\r\n",
-      "T00 ERR ... 2023-8-25 5:24:45 Filled DFT external multipole potential matrix\r\n",
-      "T00 ERR ... 2023-8-25 5:24:45 Nuclei-external site interaction energy 0.0204347161\r\n",
-      "T00 ERR ... 2023-8-25 5:24:45 Using hybrid functional with alpha=0.25\r\n",
-      "T00 ERR ... 2023-8-25 5:24:45 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
-      "T00 ERR ... 2023-8-25 5:24:45 Setup Initial Guess using: atom\r\n",
-      "T00 ERR ... 2023-8-25 5:24:45 Calculating atom density for Cadding at \r\n",
+      "T00 ERR ... 2023-9-1 5:22:34 Filled DFT external multipole potential matrix\r\n",
+      "T00 ERR ... 2023-9-1 5:22:34 Nuclei-external site interaction energy 0.0204347161\r\n",
+      "T00 ERR ... 2023-9-1 5:22:34 Using hybrid functional with alpha=0.25\r\n",
+      "T00 ERR ... 2023-9-1 5:22:34 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
+      "T00 ERR ... 2023-9-1 5:22:34 Setup Initial Guess using: atom\r\n",
+      "T00 ERR ... 2023-9-1 5:22:34 Calculating atom density for Cadding at \r\n",
       " position\r\n",
       "\r\n",
-      "T00 ERR ... 2023-8-25 5:24:46 Calculating atom density for Hadding at \r\n",
+      "T00 ERR ... 2023-9-1 5:22:35 Calculating atom density for Hadding at \r\n",
       " position\r\n",
       "\r\n",
-      "T00 ERR ... 2023-8-25 5:24:46 STARTING SCF cycle\r\n",
+      "T00 ERR ... 2023-9-1 5:22:36 STARTING SCF cycle\r\n",
       "T00 ERR ...  --------------------------------------------------------------------------\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:46 Iteration 1 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:47 Total Energy -40.1457508062\r\n",
-      "T00 ERR ... 2023-8-25 5:24:47 DIIs error 0.219656634866\r\n",
-      "T00 ERR ... 2023-8-25 5:24:47 Delta Etot 0\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:47 Iteration 2 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:47 Total Energy -40.1816692356\r\n",
-      "T00 ERR ... 2023-8-25 5:24:47 DIIs error 0.128764122054\r\n",
-      "T00 ERR ... 2023-8-25 5:24:47 Delta Etot -0.0359184293979\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:47 Iteration 3 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:47 Total Energy -40.1981434648\r\n",
-      "T00 ERR ... 2023-8-25 5:24:47 DIIs error 0.0793380500478\r\n",
-      "T00 ERR ... 2023-8-25 5:24:47 Delta Etot -0.016474229221\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:47 Iteration 4 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:47 Total Energy -40.2288041953\r\n",
-      "T00 ERR ... 2023-8-25 5:24:47 DIIs error 0.0296202360613\r\n",
-      "T00 ERR ... 2023-8-25 5:24:47 Delta Etot -0.0306607304652\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:47 Iteration 5 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:47 Total Energy -40.2286963076\r\n",
-      "T00 ERR ... 2023-8-25 5:24:47 DIIs error 0.0312002643586\r\n",
-      "T00 ERR ... 2023-8-25 5:24:47 Delta Etot 0.000107887676023\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:47 Iteration 6 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:47 Total Energy -40.2310476427\r\n",
-      "T00 ERR ... 2023-8-25 5:24:47 DIIs error 0.000318973655883\r\n",
-      "T00 ERR ... 2023-8-25 5:24:47 Delta Etot -0.00235133507852\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:47 Iteration 7 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:47 Total Energy -40.2310478976\r\n",
-      "T00 ERR ... 2023-8-25 5:24:47 DIIs error 2.04716167435e-05\r\n",
-      "T00 ERR ... 2023-8-25 5:24:47 Delta Etot -2.54919747533e-07\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:47 Iteration 8 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:47 Total Energy -40.2310478978\r\n",
-      "T00 ERR ... 2023-8-25 5:24:47 DIIs error 1.08244856223e-05\r\n",
-      "T00 ERR ... 2023-8-25 5:24:47 Delta Etot -2.44355646828e-10\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:47 Iteration 9 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:48 Total Energy -40.2310478982\r\n",
-      "T00 ERR ... 2023-8-25 5:24:48 DIIs error 3.44413812256e-06\r\n",
-      "T00 ERR ... 2023-8-25 5:24:48 Delta Etot -3.90997456634e-10\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:48 Iteration 10 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:48 Total Energy -40.2310478983\r\n",
-      "T00 ERR ... 2023-8-25 5:24:48 DIIs error 9.06044441954e-07\r\n",
-      "T00 ERR ... 2023-8-25 5:24:48 Delta Etot -4.391154107e-11\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:48 Iteration 11 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:48 Total Energy -40.2310478983\r\n",
-      "T00 ERR ... 2023-8-25 5:24:48 DIIs error 1.36762836848e-09\r\n",
-      "T00 ERR ... 2023-8-25 5:24:48 Delta Etot -3.02691205434e-12\r\n",
-      "T00 ERR ... 2023-8-25 5:24:48 Total Energy has converged to -3.02691205e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36762837e-09\r\n",
-      "T00 ERR ... 2023-8-25 5:24:48 Final Single Point Energy -40.2310478983 Ha\r\n",
-      "T00 ERR ... 2023-8-25 5:24:48 Final Local Exc contribution -5.18429688777 Ha\r\n",
-      "T00 ERR ... 2023-8-25 5:24:48 Final Non Local Ex contribution -1.6392663765 Ha\r\n",
+      "T00 ERR ... 2023-9-1 5:22:36 Iteration 1 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:36 Total Energy -40.1457508062\r\n",
+      "T00 ERR ... 2023-9-1 5:22:36 DIIs error 0.219656634866\r\n",
+      "T00 ERR ... 2023-9-1 5:22:36 Delta Etot 0\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:36 Iteration 2 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:36 Total Energy -40.1816692356\r\n",
+      "T00 ERR ... 2023-9-1 5:22:36 DIIs error 0.128764122054\r\n",
+      "T00 ERR ... 2023-9-1 5:22:36 Delta Etot -0.0359184293979\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:36 Iteration 3 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:36 Total Energy -40.1981434648\r\n",
+      "T00 ERR ... 2023-9-1 5:22:36 DIIs error 0.0793380500478\r\n",
+      "T00 ERR ... 2023-9-1 5:22:36 Delta Etot -0.016474229221\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:36 Iteration 4 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:36 Total Energy -40.2288041953\r\n",
+      "T00 ERR ... 2023-9-1 5:22:36 DIIs error 0.0296202360613\r\n",
+      "T00 ERR ... 2023-9-1 5:22:36 Delta Etot -0.0306607304651\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:36 Iteration 5 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:36 Total Energy -40.2286963076\r\n",
+      "T00 ERR ... 2023-9-1 5:22:36 DIIs error 0.0312002643586\r\n",
+      "T00 ERR ... 2023-9-1 5:22:36 Delta Etot 0.00010788767603\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:36 Iteration 6 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:36 Total Energy -40.2310476427\r\n",
+      "T00 ERR ... 2023-9-1 5:22:36 DIIs error 0.000318973655881\r\n",
+      "T00 ERR ... 2023-9-1 5:22:36 Delta Etot -0.00235133507854\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:36 Iteration 7 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:36 Total Energy -40.2310478976\r\n",
+      "T00 ERR ... 2023-9-1 5:22:36 DIIs error 2.04716167383e-05\r\n",
+      "T00 ERR ... 2023-9-1 5:22:36 Delta Etot -2.54919775955e-07\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:36 Iteration 8 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:36 Total Energy -40.2310478978\r\n",
+      "T00 ERR ... 2023-9-1 5:22:36 DIIs error 1.08244856122e-05\r\n",
+      "T00 ERR ... 2023-9-1 5:22:36 Delta Etot -2.44320119691e-10\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:36 Iteration 9 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:37 Total Energy -40.2310478982\r\n",
+      "T00 ERR ... 2023-9-1 5:22:37 DIIs error 3.44413811366e-06\r\n",
+      "T00 ERR ... 2023-9-1 5:22:37 Delta Etot -3.91011667489e-10\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:37 Iteration 10 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:37 Total Energy -40.2310478983\r\n",
+      "T00 ERR ... 2023-9-1 5:22:37 DIIs error 9.06044446025e-07\r\n",
+      "T00 ERR ... 2023-9-1 5:22:37 Delta Etot -4.38973302153e-11\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:37 Iteration 11 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:37 Total Energy -40.2310478983\r\n",
+      "T00 ERR ... 2023-9-1 5:22:37 DIIs error 1.36764116094e-09\r\n",
+      "T00 ERR ... 2023-9-1 5:22:37 Delta Etot -3.0340174817e-12\r\n",
+      "T00 ERR ... 2023-9-1 5:22:37 Total Energy has converged to -3.03401748e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36764116e-09\r\n",
+      "T00 ERR ... 2023-9-1 5:22:37 Final Single Point Energy -40.2310478983 Ha\r\n",
+      "T00 ERR ... 2023-9-1 5:22:37 Final Local Exc contribution -5.18429688777 Ha\r\n",
+      "T00 ERR ... 2023-9-1 5:22:37 Final Non Local Ex contribution -1.6392663765 Ha\r\n",
       "T00 ERR ...   Orbital energies: \r\n",
       "T00 ERR ...   index occupation energy(Hartree) \r\n",
       "T00 ERR ...      0      2   -10.1479575567\r\n",
@@ -14946,17 +14946,17 @@
       "T00 ERR ...     14      0   +1.0903483338\r\n",
       "T00 ERR ...     15      0   +1.0921146081\r\n",
       "T00 ERR ...     16      0   +1.7120980743\r\n",
-      "T00 ERR ... 2023-8-25 5:24:48 Electric Dipole is[e*bohr]:\r\n",
+      "T00 ERR ... 2023-9-1 5:22:37 Electric Dipole is[e*bohr]:\r\n",
       "\t\t dx=0.0183319173687\r\n",
       "\t\t dy=0.0351817247363\r\n",
       "\t\t dz=-0.014130630526\r\n",
       "T00 ERR ... Writing result to temp.orb\r\n",
-      "T00 ERR ... 2023-8-25 5:24:48 DFT calculation took 2.789151477 seconds.\r\n",
-      "T00 ERR ... 2023-8-25 5:24:48 RPA level range [0:16]\r\n",
-      "T00 ERR ... 2023-8-25 5:24:48 GW  level range [0:16]\r\n",
-      "T00 ERR ... 2023-8-25 5:24:48 BSE level range occ[0:4]  virt[5:16]\r\n",
+      "T00 ERR ... 2023-9-1 5:22:37 DFT calculation took 2.640613392 seconds.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:37 RPA level range [0:16]\r\n",
+      "T00 ERR ... 2023-9-1 5:22:37 GW  level range [0:16]\r\n",
+      "T00 ERR ... 2023-9-1 5:22:37 BSE level range occ[0:4]  virt[5:16]\r\n",
       "T00 ERR ...  BSE type: full\r\n",
-      "T00 ERR ... 2023-8-25 5:24:48 BSE Hamiltonian has size 120x120\r\n",
+      "T00 ERR ... 2023-9-1 5:22:37 BSE Hamiltonian has size 120x120\r\n",
       "T00 ERR ...  BSE without Hqp offdiagonal elements\r\n",
       "T00 ERR ...  Running GW as: G0W0\r\n",
       "T00 ERR ...  qp_sc_limit [Hartree]: 1e-05\r\n",
@@ -14971,26 +14971,26 @@
       "T00 ERR ...  QP solver: grid\r\n",
       "T00 ERR ...  QP grid steps: 1001\r\n",
       "T00 ERR ...  QP grid spacing: 0.001\r\n",
-      "T00 ERR ... 2023-8-25 5:24:48 Using 2 threads\r\n",
-      "T00 ERR ... 2023-8-25 5:24:48 Using native Eigen implementation, no BLAS overload \r\n",
-      "T00 ERR ... 2023-8-25 5:24:48 Molecule Coordinates [A] \r\n",
+      "T00 ERR ... 2023-9-1 5:22:37 Using 2 threads\r\n",
+      "T00 ERR ... 2023-9-1 5:22:37 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2023-9-1 5:22:37 Molecule Coordinates [A] \r\n",
       "T00 ERR ...     0    C   30.3000 1.2704 5.5205\r\n",
       "T00 ERR ...     1    H   31.2392 1.4802 6.0301\r\n",
       "T00 ERR ...     2    H   30.4910 0.6554 4.6433\r\n",
       "T00 ERR ...     3    H   29.8500 2.2100 5.2100\r\n",
       "T00 ERR ...     4    H   29.6200 0.7500 6.2000\r\n",
-      "T00 ERR ... 2023-8-25 5:24:48 DFT data was created by xtp\r\n",
-      "T00 ERR ... 2023-8-25 5:24:48 Loaded DFT Basis Set 3-21G\r\n",
-      "T00 ERR ... 2023-8-25 5:24:48 Filled DFT Basis of size 17\r\n",
-      "T00 ERR ... 2023-8-25 5:24:48 Loaded Auxbasis Set aux-def2-svp\r\n",
-      "T00 ERR ... 2023-8-25 5:24:48 Filled Auxbasis of size 104\r\n",
-      "T00 ERR ... 2023-8-25 5:24:48 Calculating Mmn_beta (3-center-repulsion x orbitals)  \r\n",
-      "T00 ERR ... 2023-8-25 5:24:48 Calculated Mmn_beta (3-center-repulsion x orbitals)  \r\n",
-      "T00 ERR ... 2023-8-25 5:24:48 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH\r\n",
-      "T00 ERR ... 2023-8-25 5:24:48 Set hybrid exchange factor: 0.25\r\n",
-      "T00 ERR ... 2023-8-25 5:24:48 Calculated exchange-correlation expectation values \r\n",
-      "T00 ERR ... 2023-8-25 5:24:48 Calculated Hartree exchange contribution\r\n",
-      "T00 ERR ... 2023-8-25 5:24:48 Scissor shifting DFT energies by: 0 Hrt\r\n",
+      "T00 ERR ... 2023-9-1 5:22:37 DFT data was created by xtp\r\n",
+      "T00 ERR ... 2023-9-1 5:22:37 Loaded DFT Basis Set 3-21G\r\n",
+      "T00 ERR ... 2023-9-1 5:22:37 Filled DFT Basis of size 17\r\n",
+      "T00 ERR ... 2023-9-1 5:22:37 Loaded Auxbasis Set aux-def2-svp\r\n",
+      "T00 ERR ... 2023-9-1 5:22:37 Filled Auxbasis of size 104\r\n",
+      "T00 ERR ... 2023-9-1 5:22:37 Calculating Mmn_beta (3-center-repulsion x orbitals)  \r\n",
+      "T00 ERR ... 2023-9-1 5:22:37 Calculated Mmn_beta (3-center-repulsion x orbitals)  \r\n",
+      "T00 ERR ... 2023-9-1 5:22:37 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH\r\n",
+      "T00 ERR ... 2023-9-1 5:22:37 Set hybrid exchange factor: 0.25\r\n",
+      "T00 ERR ... 2023-9-1 5:22:37 Calculated exchange-correlation expectation values \r\n",
+      "T00 ERR ... 2023-9-1 5:22:37 Calculated Hartree exchange contribution\r\n",
+      "T00 ERR ... 2023-9-1 5:22:37 Scissor shifting DFT energies by: 0 Hrt\r\n",
       "T00 ERR ...   ====== Perturbative quasiparticle energies (Hartree) ====== \r\n",
       "T00 ERR ...    DeltaHLGap = +0.215507 Hartree\r\n",
       "T00 ERR ...   Level =    0 DFT = -10.1480 VXC = -1.7031 S-X = -2.6689 S-C = +0.5631 GWA = -10.5506\r\n",
@@ -15010,8 +15010,8 @@
       "T00 ERR ...   Level =   14 DFT = +1.0903 VXC = -0.3953 S-X = -0.1271 S-C = -0.1730 GWA = +1.1857\r\n",
       "T00 ERR ...   Level =   15 DFT = +1.0921 VXC = -0.3947 S-X = -0.1268 S-C = -0.1727 GWA = +1.1873\r\n",
       "T00 ERR ...   Level =   16 DFT = +1.7121 VXC = -0.3559 S-X = -0.1045 S-C = -0.0297 GWA = +1.9338\r\n",
-      "T00 ERR ... 2023-8-25 5:24:48 Calculated offdiagonal part of Sigma  \r\n",
-      "T00 ERR ... 2023-8-25 5:24:48 Full quasiparticle Hamiltonian  \r\n",
+      "T00 ERR ... 2023-9-1 5:22:37 Calculated offdiagonal part of Sigma  \r\n",
+      "T00 ERR ... 2023-9-1 5:22:37 Full quasiparticle Hamiltonian  \r\n",
       "T00 ERR ...   ====== Diagonalized quasiparticle energies (Hartree) ====== \r\n",
       "T00 ERR ...   Level =    0 PQP = -10.550607 DQP = -10.550793 \r\n",
       "T00 ERR ...   Level =    1 PQP = -0.824121 DQP = -0.824562 \r\n",
@@ -15030,31 +15030,31 @@
       "T00 ERR ...   Level =   14 PQP = +1.185652 DQP = +1.191529 \r\n",
       "T00 ERR ...   Level =   15 PQP = +1.187269 DQP = +1.289803 \r\n",
       "T00 ERR ...   Level =   16 PQP = +1.933784 DQP = +1.947615 \r\n",
-      "T00 ERR ... 2023-8-25 5:24:48 Diagonalized QP Hamiltonian  \r\n",
-      "T00 ERR ... 2023-8-25 5:24:48 GW calculation took 0.204490118 seconds.\r\n",
-      "T00 ERR ... 2023-8-25 5:24:48 Setup Full triplet hamiltonian \r\n",
-      "T00 ERR ... 2023-8-25 5:24:48 Davidson Solver using 2 threads.\r\n",
-      "T00 ERR ... 2023-8-25 5:24:48 Tolerance : 0.0001\r\n",
-      "T00 ERR ... 2023-8-25 5:24:48 DPR Correction\r\n",
-      "T00 ERR ... 2023-8-25 5:24:48 Matrix size : 120x120\r\n",
-      "T00 ERR ... 2023-8-25 5:24:48 iter\tSearch Space\tNorm\r\n",
-      "T00 ERR ... 2023-8-25 5:24:48    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:24:48    1           35 \t 1.42e-02 \t  0.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:24:48    2           50 \t 8.62e-04 \t 10.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:24:48    3           62 \t 2.82e-05 \t 100.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:24:48 Davidson converged after 3 iterations.\r\n",
-      "T00 ERR ... 2023-8-25 5:24:48-----------------------------------\r\n",
-      "T00 ERR ... 2023-8-25 5:24:48- Davidson ran for 0.012088833secs.\r\n",
-      "T00 ERR ... 2023-8-25 5:24:48-----------------------------------\r\n",
-      "T00 ERR ... 2023-8-25 5:24:48 Solved BSE for triplets \r\n",
+      "T00 ERR ... 2023-9-1 5:22:37 Diagonalized QP Hamiltonian  \r\n",
+      "T00 ERR ... 2023-9-1 5:22:37 GW calculation took 0.188688121 seconds.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:37 Setup Full triplet hamiltonian \r\n",
+      "T00 ERR ... 2023-9-1 5:22:37 Davidson Solver using 2 threads.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:37 Tolerance : 0.0001\r\n",
+      "T00 ERR ... 2023-9-1 5:22:37 DPR Correction\r\n",
+      "T00 ERR ... 2023-9-1 5:22:37 Matrix size : 120x120\r\n",
+      "T00 ERR ... 2023-9-1 5:22:37 iter\tSearch Space\tNorm\r\n",
+      "T00 ERR ... 2023-9-1 5:22:37    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:22:37    1           35 \t 1.42e-02 \t  0.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:22:37    2           50 \t 8.62e-04 \t 10.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:22:37    3           62 \t 2.82e-05 \t 100.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:22:37 Davidson converged after 3 iterations.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:37-----------------------------------\r\n",
+      "T00 ERR ... 2023-9-1 5:22:37- Davidson ran for 0.011843414secs.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:37-----------------------------------\r\n",
+      "T00 ERR ... 2023-9-1 5:22:37 Solved BSE for triplets \r\n",
       "T00 ERR ...   ====== triplet energies (eV) ====== \r\n",
       "T00 ERR ...   T =    1 Omega = +11.593064717768 eV  lamdba = +106.96 nm <FT> = +22.7976 <K_d> = -11.2046\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =    2 Omega = +11.767679643091 eV  lamdba = +105.37 nm <FT> = +22.9495 <K_d> = -11.1819\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =    3 Omega = +11.824595608931 eV  lamdba = +104.87 nm <FT> = +22.4687 <K_d> = -10.6441\r\n",
+      "T00 ERR ...   T =    3 Omega = +11.824595608932 eV  lamdba = +104.87 nm <FT> = +22.4687 <K_d> = -10.6441\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =    4 Omega = +11.875650160853 eV  lamdba = +104.42 nm <FT> = +22.4582 <K_d> = -10.5826\r\n",
+      "T00 ERR ...   T =    4 Omega = +11.875650160854 eV  lamdba = +104.42 nm <FT> = +22.4582 <K_d> = -10.5826\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =    5 Omega = +13.658721174986 eV  lamdba = +90.78 nm <FT> = +22.2481 <K_d> = -8.5894\r\n",
       "T00 ERR ...    \r\n",
@@ -15062,35 +15062,35 @@
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =    7 Omega = +13.940927567409 eV  lamdba = +88.95 nm <FT> = +22.3937 <K_d> = -8.4528\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =    8 Omega = +14.130538416836 eV  lamdba = +87.75 nm <FT> = +22.7328 <K_d> = -8.6022\r\n",
+      "T00 ERR ...   T =    8 Omega = +14.130538416837 eV  lamdba = +87.75 nm <FT> = +22.7328 <K_d> = -8.6022\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+1    : 72.1%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =    9 Omega = +14.225578813985 eV  lamdba = +87.17 nm <FT> = +22.8416 <K_d> = -8.6161\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   10 Omega = +14.372864641927 eV  lamdba = +86.27 nm <FT> = +22.8643 <K_d> = -8.4915\r\n",
+      "T00 ERR ...   T =   10 Omega = +14.372864641928 eV  lamdba = +86.27 nm <FT> = +22.8643 <K_d> = -8.4915\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+2    : 58.2%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ... 2023-8-25 5:24:48 Setup Full singlet hamiltonian \r\n",
-      "T00 ERR ... 2023-8-25 5:24:48 Davidson Solver using 2 threads.\r\n",
-      "T00 ERR ... 2023-8-25 5:24:48 Tolerance : 0.0001\r\n",
-      "T00 ERR ... 2023-8-25 5:24:48 DPR Correction\r\n",
-      "T00 ERR ... 2023-8-25 5:24:48 Matrix size : 120x120\r\n",
-      "T00 ERR ... 2023-8-25 5:24:48 iter\tSearch Space\tNorm\r\n",
-      "T00 ERR ... 2023-8-25 5:24:48    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:24:48    1           35 \t 1.29e-02 \t  0.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:24:48    2           50 \t 9.32e-04 \t 40.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:24:48    3           61 \t 3.37e-05 \t 100.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:24:48 Davidson converged after 3 iterations.\r\n",
-      "T00 ERR ... 2023-8-25 5:24:48-----------------------------------\r\n",
-      "T00 ERR ... 2023-8-25 5:24:48- Davidson ran for 0.012911969secs.\r\n",
-      "T00 ERR ... 2023-8-25 5:24:48-----------------------------------\r\n",
-      "T00 ERR ... 2023-8-25 5:24:48 Solved BSE for singlets \r\n",
+      "T00 ERR ... 2023-9-1 5:22:37 Setup Full singlet hamiltonian \r\n",
+      "T00 ERR ... 2023-9-1 5:22:37 Davidson Solver using 2 threads.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:37 Tolerance : 0.0001\r\n",
+      "T00 ERR ... 2023-9-1 5:22:37 DPR Correction\r\n",
+      "T00 ERR ... 2023-9-1 5:22:37 Matrix size : 120x120\r\n",
+      "T00 ERR ... 2023-9-1 5:22:37 iter\tSearch Space\tNorm\r\n",
+      "T00 ERR ... 2023-9-1 5:22:37    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:22:37    1           35 \t 1.29e-02 \t  0.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:22:37    2           50 \t 9.32e-04 \t 40.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:22:37    3           61 \t 3.37e-05 \t 100.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:22:37 Davidson converged after 3 iterations.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:37-----------------------------------\r\n",
+      "T00 ERR ... 2023-9-1 5:22:37- Davidson ran for 0.018273822secs.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:37-----------------------------------\r\n",
+      "T00 ERR ... 2023-9-1 5:22:37 Solved BSE for singlets \r\n",
       "T00 ERR ...   ====== singlet energies (eV) ====== \r\n",
       "T00 ERR ...   S =    1 Omega = +13.839645778677 eV  lamdba = +89.60 nm <FT> = +21.2209 <K_x> = +0.9794 <K_d> = -8.3606\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.5288 dy = +0.4144 dz = -0.3387 |d|^2 = +0.5660 f = +0.1919\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+0    : 98.7%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =    2 Omega = +13.901164503551 eV  lamdba = +89.20 nm <FT> = +21.2944 <K_x> = +1.0310 <K_d> = -8.4241\r\n",
+      "T00 ERR ...   S =    2 Omega = +13.901164503550 eV  lamdba = +89.20 nm <FT> = +21.2944 <K_x> = +1.0310 <K_d> = -8.4241\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1972 dy = +0.6250 dz = +0.4744 |d|^2 = +0.6546 f = +0.2229\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+0    : 97.0%\r\n",
       "T00 ERR ... \r\n",
@@ -15102,12 +15102,12 @@
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1689 dy = -0.0678 dz = +0.0409 |d|^2 = +0.0348 f = +0.0124\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+1    : 76.7%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =    5 Omega = +14.601240001630 eV  lamdba = +84.92 nm <FT> = +22.7837 <K_x> = +0.3209 <K_d> = -8.5034\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0470 dy = +0.1265 dz = +0.2119 |d|^2 = +0.0631 f = +0.0226\r\n",
+      "T00 ERR ...   S =    5 Omega = +14.601240001631 eV  lamdba = +84.92 nm <FT> = +22.7837 <K_x> = +0.3209 <K_d> = -8.5034\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0470 dy = -0.1265 dz = -0.2119 |d|^2 = +0.0631 f = +0.0226\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+1    : 60.1%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    6 Omega = +14.636602211576 eV  lamdba = +84.72 nm <FT> = +22.8470 <K_x> = +0.2780 <K_d> = -8.4884\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1196 dy = -0.0241 dz = +0.0843 |d|^2 = +0.0220 f = +0.0079\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1196 dy = +0.0241 dz = -0.0843 |d|^2 = +0.0220 f = +0.0079\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+2    : 55.8%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    7 Omega = +14.990202851424 eV  lamdba = +82.72 nm <FT> = +22.8539 <K_x> = +0.7066 <K_d> = -8.5703\r\n",
@@ -15124,42 +15124,42 @@
       "T00 ERR ...   S =   10 Omega = +16.031660197433 eV  lamdba = +77.35 nm <FT> = +23.2247 <K_x> = +2.2789 <K_d> = -9.4719\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.4300 dy = -1.0756 dz = -0.8389 |d|^2 = +2.0455 f = +0.8034\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:48 BSE calculation took 0.028662264 seconds.\r\n",
-      "T00 ERR ... 2023-8-25 5:24:48 GWBSE calculation finished \r\n",
+      "T00 ERR ... 2023-9-1 5:22:37 BSE calculation took 0.033786039 seconds.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:37 GWBSE calculation finished \r\n",
       "T00 ERR ... Next State is: s1\r\n",
-      "T00 ERR ... 2023-8-25 5:24:48 Evaluating polarregion 1\r\n",
-      "T00 ERR ... 2023-8-25 5:24:48 Evaluating interaction between polarregion 1 and qmregion 0\r\n",
+      "T00 ERR ... 2023-9-1 5:22:37 Evaluating polarregion 1\r\n",
+      "T00 ERR ... 2023-9-1 5:22:37 Evaluating interaction between polarregion 1 and qmregion 0\r\n",
       "T00 ERR ... Next State is: s1\r\n",
-      "T00 ERR ... 2023-8-25 5:24:49 Evaluating interaction between polarregion 1 and staticregion 2\r\n",
-      "T00 ERR ... 2023-8-25 5:24:49 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n",
-      "T00 ERR ... 2023-8-25 5:24:49 CG: #iterations: 4, estimated error: 2.79197056174e-05\r\n",
+      "T00 ERR ... 2023-9-1 5:22:38 Evaluating interaction between polarregion 1 and staticregion 2\r\n",
+      "T00 ERR ... 2023-9-1 5:22:38 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:38 CG: #iterations: 4, estimated error: 2.79197056175e-05\r\n",
       "T00 ERR ...   Total static energy [hrt]= 0.0009102654542\r\n",
       "T00 ERR ...   Total polar energy [hrt]= 0.0007888332959\r\n",
       "T00 ERR ...  Total energy [hrt]= 0.00169909875\r\n",
-      "T00 ERR ... 2023-8-25 5:24:49 Evaluating staticregion 2\r\n",
-      "T00 ERR ... 2023-8-25 5:24:49 Writing checkpoint to checkpoint_iter_5.hdf5\r\n",
-      "T00 ERR ...  Region:qmregion 0 is not converged deltaE=5.867575394e-05 RMS Dmat=0.002859480376 MaxDmat=0.01648145294\r\n",
-      "T00 ERR ... 2023-8-25 5:24:49 Region:polarregion 1 is converged deltaE=3.014195544e-05\r\n",
-      "T00 ERR ... 2023-8-25 5:24:49 --Total Energy all regions -39.72075119\r\n",
-      "T00 ERR ... 2023-8-25 5:24:49 --Inter Region SCF Iteration 6 of 50\r\n",
-      "T00 ERR ... 2023-8-25 5:24:49 Evaluating qmregion 0\r\n",
-      "T00 ERR ... 2023-8-25 5:24:49 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
-      "T00 ERR ... 2023-8-25 5:24:49 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
+      "T00 ERR ... 2023-9-1 5:22:38 Evaluating staticregion 2\r\n",
+      "T00 ERR ... 2023-9-1 5:22:38 Writing checkpoint to checkpoint_iter_5.hdf5\r\n",
+      "T00 ERR ...  Region:qmregion 0 is not converged deltaE=5.867575393e-05 RMS Dmat=0.002859480376 MaxDmat=0.01648145294\r\n",
+      "T00 ERR ... 2023-9-1 5:22:38 Region:polarregion 1 is converged deltaE=3.014195544e-05\r\n",
+      "T00 ERR ... 2023-9-1 5:22:38 --Total Energy all regions -39.72075119\r\n",
+      "T00 ERR ... 2023-9-1 5:22:38 --Inter Region SCF Iteration 6 of 50\r\n",
+      "T00 ERR ... 2023-9-1 5:22:38 Evaluating qmregion 0\r\n",
+      "T00 ERR ... 2023-9-1 5:22:38 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
+      "T00 ERR ... 2023-9-1 5:22:38 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
       "T00 ERR ... Running DFT calculation\r\n",
-      "T00 ERR ... 2023-8-25 5:24:49 Using 2 threads\r\n",
-      "T00 ERR ... 2023-8-25 5:24:49 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2023-9-1 5:22:38 Using 2 threads\r\n",
+      "T00 ERR ... 2023-9-1 5:22:38 Using native Eigen implementation, no BLAS overload \r\n",
       "T00 ERR ...  Molecule Coordinates [A] \r\n",
       "T00 ERR ...   C   +30.3000 +1.2704 +5.5205\r\n",
       "T00 ERR ...   H   +31.2392 +1.4802 +6.0301\r\n",
       "T00 ERR ...   H   +30.4910 +0.6554 +4.6433\r\n",
       "T00 ERR ...   H   +29.8500 +2.2100 +5.2100\r\n",
       "T00 ERR ...   H   +29.6200 +0.7500 +6.2000\r\n",
-      "T00 ERR ... 2023-8-25 5:24:49 Loaded DFT Basis Set 3-21G with 17 functions\r\n",
-      "T00 ERR ... 2023-8-25 5:24:49 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
-      "T00 ERR ... 2023-8-25 5:24:49 Total number of electrons: 10\r\n",
-      "T00 ERR ... 2023-8-25 5:24:49 Smallest value of AOOverlap matrix is 0.03364074275\r\n",
-      "T00 ERR ... 2023-8-25 5:24:49 Removed 0 basisfunction from inverse overlap matrix\r\n",
-      "T00 ERR ... 2023-8-25 5:24:49 Convergence Options:\r\n",
+      "T00 ERR ... 2023-9-1 5:22:38 Loaded DFT Basis Set 3-21G with 17 functions\r\n",
+      "T00 ERR ... 2023-9-1 5:22:38 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
+      "T00 ERR ... 2023-9-1 5:22:38 Total number of electrons: 10\r\n",
+      "T00 ERR ... 2023-9-1 5:22:38 Smallest value of AOOverlap matrix is 0.03364074275\r\n",
+      "T00 ERR ... 2023-9-1 5:22:38 Removed 0 basisfunction from inverse overlap matrix\r\n",
+      "T00 ERR ... 2023-9-1 5:22:38 Convergence Options:\r\n",
       "T00 ERR ... \t\t Delta E [Ha]: 1e-07\r\n",
       "T00 ERR ... \t\t DIIS max error: 1e-07\r\n",
       "T00 ERR ... \t\t DIIS histlength: 20\r\n",
@@ -15169,10 +15169,10 @@
       "T00 ERR ... \t\t Levelshift[Ha]: 0\r\n",
       "T00 ERR ... \t\t Levelshift end: 0.2\r\n",
       "T00 ERR ... \t\t Mixing Parameter alpha: 0.7\r\n",
-      "T00 ERR ... 2023-8-25 5:24:49 Setup invariant parts of Electron Repulsion integrals \r\n",
-      "T00 ERR ... 2023-8-25 5:24:49 Constructed independent particle hamiltonian \r\n",
-      "T00 ERR ... 2023-8-25 5:24:49 Nuclear Repulsion Energy is 13.4434088\r\n",
-      "T00 ERR ... 2023-8-25 5:24:49 1350 External sites\r\n",
+      "T00 ERR ... 2023-9-1 5:22:38 Setup invariant parts of Electron Repulsion integrals \r\n",
+      "T00 ERR ... 2023-9-1 5:22:38 Constructed independent particle hamiltonian \r\n",
+      "T00 ERR ... 2023-9-1 5:22:38 Nuclear Repulsion Energy is 13.4434088\r\n",
+      "T00 ERR ... 2023-9-1 5:22:38 1350 External sites\r\n",
       "T00 ERR ...  Name      Coordinates[a0]     charge[e]         dipole[e*a0]    \r\n",
       "T00 ERR ...   C   +63.8902 +7.9543 +11.0171   -0.3282   +0.0088 +0.0009 -0.0060\r\n",
       "T00 ERR ...   H   +62.3892 +6.5470 +10.9796   +0.0824   +0.0093 +0.0026 -0.0000\r\n",
@@ -15226,78 +15226,78 @@
       "T00 ERR ...   H   +63.3627 +17.1020 +18.3492   +0.0819   -0.0014 -0.0005 +0.0014\r\n",
       "T00 ERR ...               ... (1300 sites not displayed)\r\n",
       "\r\n",
-      "T00 ERR ... 2023-8-25 5:24:49 Filled DFT external multipole potential matrix\r\n",
-      "T00 ERR ... 2023-8-25 5:24:49 Nuclei-external site interaction energy 0.0204347161\r\n",
-      "T00 ERR ... 2023-8-25 5:24:49 Using hybrid functional with alpha=0.25\r\n",
-      "T00 ERR ... 2023-8-25 5:24:49 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
-      "T00 ERR ... 2023-8-25 5:24:49 Setup Initial Guess using: atom\r\n",
-      "T00 ERR ... 2023-8-25 5:24:49 Calculating atom density for Cadding at \r\n",
+      "T00 ERR ... 2023-9-1 5:22:38 Filled DFT external multipole potential matrix\r\n",
+      "T00 ERR ... 2023-9-1 5:22:38 Nuclei-external site interaction energy 0.0204347161\r\n",
+      "T00 ERR ... 2023-9-1 5:22:38 Using hybrid functional with alpha=0.25\r\n",
+      "T00 ERR ... 2023-9-1 5:22:38 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
+      "T00 ERR ... 2023-9-1 5:22:38 Setup Initial Guess using: atom\r\n",
+      "T00 ERR ... 2023-9-1 5:22:38 Calculating atom density for Cadding at \r\n",
       " position\r\n",
       "\r\n",
-      "T00 ERR ... 2023-8-25 5:24:50 Calculating atom density for Hadding at \r\n",
+      "T00 ERR ... 2023-9-1 5:22:39 Calculating atom density for Hadding at \r\n",
       " position\r\n",
       "\r\n",
-      "T00 ERR ... 2023-8-25 5:24:50 STARTING SCF cycle\r\n",
+      "T00 ERR ... 2023-9-1 5:22:39 STARTING SCF cycle\r\n",
       "T00 ERR ...  --------------------------------------------------------------------------\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:50 Iteration 1 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:50 Total Energy -40.1456999885\r\n",
-      "T00 ERR ... 2023-8-25 5:24:50 DIIs error 0.219656595376\r\n",
-      "T00 ERR ... 2023-8-25 5:24:50 Delta Etot 0\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:50 Iteration 2 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:50 Total Energy -40.1816183995\r\n",
-      "T00 ERR ... 2023-8-25 5:24:50 DIIs error 0.128764123013\r\n",
-      "T00 ERR ... 2023-8-25 5:24:50 Delta Etot -0.0359184109961\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:50 Iteration 3 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:51 Total Energy -40.1980926253\r\n",
-      "T00 ERR ... 2023-8-25 5:24:51 DIIs error 0.0793380568513\r\n",
-      "T00 ERR ... 2023-8-25 5:24:51 Delta Etot -0.0164742257879\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:51 Iteration 4 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:51 Total Energy -40.2287533453\r\n",
-      "T00 ERR ... 2023-8-25 5:24:51 DIIs error 0.0296194045295\r\n",
-      "T00 ERR ... 2023-8-25 5:24:51 Delta Etot -0.0306607200514\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:51 Iteration 5 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:51 Total Energy -40.2286454607\r\n",
-      "T00 ERR ... 2023-8-25 5:24:51 DIIs error 0.031199442009\r\n",
-      "T00 ERR ... 2023-8-25 5:24:51 Delta Etot 0.000107884684709\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:51 Iteration 6 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:51 Total Energy -40.2309967932\r\n",
-      "T00 ERR ... 2023-8-25 5:24:51 DIIs error 0.000318959743556\r\n",
-      "T00 ERR ... 2023-8-25 5:24:51 Delta Etot -0.00235133250548\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:51 Iteration 7 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:51 Total Energy -40.2309970481\r\n",
-      "T00 ERR ... 2023-8-25 5:24:51 DIIs error 2.04495632787e-05\r\n",
-      "T00 ERR ... 2023-8-25 5:24:51 Delta Etot -2.54907199349e-07\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:51 Iteration 8 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:51 Total Energy -40.2309970483\r\n",
-      "T00 ERR ... 2023-8-25 5:24:51 DIIs error 1.0822344237e-05\r\n",
-      "T00 ERR ... 2023-8-25 5:24:51 Delta Etot -2.43460362981e-10\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:51 Iteration 9 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:51 Total Energy -40.2309970487\r\n",
-      "T00 ERR ... 2023-8-25 5:24:51 DIIs error 3.4737380943e-06\r\n",
-      "T00 ERR ... 2023-8-25 5:24:51 Delta Etot -3.90045329368e-10\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:51 Iteration 10 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:51 Total Energy -40.2309970487\r\n",
-      "T00 ERR ... 2023-8-25 5:24:51 DIIs error 9.07910951646e-07\r\n",
-      "T00 ERR ... 2023-8-25 5:24:51 Delta Etot -4.4686032652e-11\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:51 Iteration 11 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:52 Total Energy -40.2309970488\r\n",
-      "T00 ERR ... 2023-8-25 5:24:52 DIIs error 1.36524443526e-09\r\n",
-      "T00 ERR ... 2023-8-25 5:24:52 Delta Etot -2.90611978926e-12\r\n",
-      "T00 ERR ... 2023-8-25 5:24:52 Total Energy has converged to -2.90611979e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36524444e-09\r\n",
-      "T00 ERR ... 2023-8-25 5:24:52 Final Single Point Energy -40.2309970488 Ha\r\n",
-      "T00 ERR ... 2023-8-25 5:24:52 Final Local Exc contribution -5.18429673679 Ha\r\n",
-      "T00 ERR ... 2023-8-25 5:24:52 Final Non Local Ex contribution -1.63926632589 Ha\r\n",
+      "T00 ERR ... 2023-9-1 5:22:39 Iteration 1 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:39 Total Energy -40.1456999885\r\n",
+      "T00 ERR ... 2023-9-1 5:22:39 DIIs error 0.219656595376\r\n",
+      "T00 ERR ... 2023-9-1 5:22:39 Delta Etot 0\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:39 Iteration 2 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:40 Total Energy -40.1816183995\r\n",
+      "T00 ERR ... 2023-9-1 5:22:40 DIIs error 0.128764123013\r\n",
+      "T00 ERR ... 2023-9-1 5:22:40 Delta Etot -0.0359184109961\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:40 Iteration 3 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:40 Total Energy -40.1980926253\r\n",
+      "T00 ERR ... 2023-9-1 5:22:40 DIIs error 0.0793380568513\r\n",
+      "T00 ERR ... 2023-9-1 5:22:40 Delta Etot -0.0164742257879\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:40 Iteration 4 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:40 Total Energy -40.2287533453\r\n",
+      "T00 ERR ... 2023-9-1 5:22:40 DIIs error 0.0296194045295\r\n",
+      "T00 ERR ... 2023-9-1 5:22:40 Delta Etot -0.0306607200514\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:40 Iteration 5 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:40 Total Energy -40.2286454607\r\n",
+      "T00 ERR ... 2023-9-1 5:22:40 DIIs error 0.031199442009\r\n",
+      "T00 ERR ... 2023-9-1 5:22:40 Delta Etot 0.000107884684731\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:40 Iteration 6 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:40 Total Energy -40.2309967932\r\n",
+      "T00 ERR ... 2023-9-1 5:22:40 DIIs error 0.000318959743579\r\n",
+      "T00 ERR ... 2023-9-1 5:22:40 Delta Etot -0.00235133250543\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:40 Iteration 7 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:40 Total Energy -40.2309970481\r\n",
+      "T00 ERR ... 2023-9-1 5:22:40 DIIs error 2.04495632878e-05\r\n",
+      "T00 ERR ... 2023-9-1 5:22:40 Delta Etot -2.54907220665e-07\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:40 Iteration 8 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:40 Total Energy -40.2309970483\r\n",
+      "T00 ERR ... 2023-9-1 5:22:40 DIIs error 1.0822344245e-05\r\n",
+      "T00 ERR ... 2023-9-1 5:22:40 Delta Etot -2.43502995545e-10\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:40 Iteration 9 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:40 Total Energy -40.2309970487\r\n",
+      "T00 ERR ... 2023-9-1 5:22:40 DIIs error 3.47373810521e-06\r\n",
+      "T00 ERR ... 2023-9-1 5:22:40 Delta Etot -3.90045329368e-10\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:40 Iteration 10 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:41 Total Energy -40.2309970487\r\n",
+      "T00 ERR ... 2023-9-1 5:22:41 DIIs error 9.07910969217e-07\r\n",
+      "T00 ERR ... 2023-9-1 5:22:41 Delta Etot -4.46789272246e-11\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:41 Iteration 11 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:41 Total Energy -40.2309970488\r\n",
+      "T00 ERR ... 2023-9-1 5:22:41 DIIs error 1.36526557838e-09\r\n",
+      "T00 ERR ... 2023-9-1 5:22:41 Delta Etot -2.89190893454e-12\r\n",
+      "T00 ERR ... 2023-9-1 5:22:41 Total Energy has converged to -2.89190893e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36526558e-09\r\n",
+      "T00 ERR ... 2023-9-1 5:22:41 Final Single Point Energy -40.2309970488 Ha\r\n",
+      "T00 ERR ... 2023-9-1 5:22:41 Final Local Exc contribution -5.18429673679 Ha\r\n",
+      "T00 ERR ... 2023-9-1 5:22:41 Final Non Local Ex contribution -1.63926632589 Ha\r\n",
       "T00 ERR ...   Orbital energies: \r\n",
       "T00 ERR ...   index occupation energy(Hartree) \r\n",
       "T00 ERR ...      0      2   -10.1479524769\r\n",
@@ -15317,17 +15317,17 @@
       "T00 ERR ...     14      0   +1.0903893072\r\n",
       "T00 ERR ...     15      0   +1.0921185208\r\n",
       "T00 ERR ...     16      0   +1.7121036372\r\n",
-      "T00 ERR ... 2023-8-25 5:24:52 Electric Dipole is[e*bohr]:\r\n",
+      "T00 ERR ... 2023-9-1 5:22:41 Electric Dipole is[e*bohr]:\r\n",
       "\t\t dx=0.0188937217358\r\n",
       "\t\t dy=0.035289848783\r\n",
       "\t\t dz=-0.0142242586416\r\n",
       "T00 ERR ... Writing result to temp.orb\r\n",
-      "T00 ERR ... 2023-8-25 5:24:52 DFT calculation took 2.78321002 seconds.\r\n",
-      "T00 ERR ... 2023-8-25 5:24:52 RPA level range [0:16]\r\n",
-      "T00 ERR ... 2023-8-25 5:24:52 GW  level range [0:16]\r\n",
-      "T00 ERR ... 2023-8-25 5:24:52 BSE level range occ[0:4]  virt[5:16]\r\n",
+      "T00 ERR ... 2023-9-1 5:22:41 DFT calculation took 2.860706412 seconds.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:41 RPA level range [0:16]\r\n",
+      "T00 ERR ... 2023-9-1 5:22:41 GW  level range [0:16]\r\n",
+      "T00 ERR ... 2023-9-1 5:22:41 BSE level range occ[0:4]  virt[5:16]\r\n",
       "T00 ERR ...  BSE type: full\r\n",
-      "T00 ERR ... 2023-8-25 5:24:52 BSE Hamiltonian has size 120x120\r\n",
+      "T00 ERR ... 2023-9-1 5:22:41 BSE Hamiltonian has size 120x120\r\n",
       "T00 ERR ...  BSE without Hqp offdiagonal elements\r\n",
       "T00 ERR ...  Running GW as: G0W0\r\n",
       "T00 ERR ...  qp_sc_limit [Hartree]: 1e-05\r\n",
@@ -15342,26 +15342,26 @@
       "T00 ERR ...  QP solver: grid\r\n",
       "T00 ERR ...  QP grid steps: 1001\r\n",
       "T00 ERR ...  QP grid spacing: 0.001\r\n",
-      "T00 ERR ... 2023-8-25 5:24:52 Using 2 threads\r\n",
-      "T00 ERR ... 2023-8-25 5:24:52 Using native Eigen implementation, no BLAS overload \r\n",
-      "T00 ERR ... 2023-8-25 5:24:52 Molecule Coordinates [A] \r\n",
+      "T00 ERR ... 2023-9-1 5:22:41 Using 2 threads\r\n",
+      "T00 ERR ... 2023-9-1 5:22:41 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2023-9-1 5:22:41 Molecule Coordinates [A] \r\n",
       "T00 ERR ...     0    C   30.3000 1.2704 5.5205\r\n",
       "T00 ERR ...     1    H   31.2392 1.4802 6.0301\r\n",
       "T00 ERR ...     2    H   30.4910 0.6554 4.6433\r\n",
       "T00 ERR ...     3    H   29.8500 2.2100 5.2100\r\n",
       "T00 ERR ...     4    H   29.6200 0.7500 6.2000\r\n",
-      "T00 ERR ... 2023-8-25 5:24:52 DFT data was created by xtp\r\n",
-      "T00 ERR ... 2023-8-25 5:24:52 Loaded DFT Basis Set 3-21G\r\n",
-      "T00 ERR ... 2023-8-25 5:24:52 Filled DFT Basis of size 17\r\n",
-      "T00 ERR ... 2023-8-25 5:24:52 Loaded Auxbasis Set aux-def2-svp\r\n",
-      "T00 ERR ... 2023-8-25 5:24:52 Filled Auxbasis of size 104\r\n",
-      "T00 ERR ... 2023-8-25 5:24:52 Calculating Mmn_beta (3-center-repulsion x orbitals)  \r\n",
-      "T00 ERR ... 2023-8-25 5:24:52 Calculated Mmn_beta (3-center-repulsion x orbitals)  \r\n",
-      "T00 ERR ... 2023-8-25 5:24:52 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH\r\n",
-      "T00 ERR ... 2023-8-25 5:24:52 Set hybrid exchange factor: 0.25\r\n",
-      "T00 ERR ... 2023-8-25 5:24:52 Calculated exchange-correlation expectation values \r\n",
-      "T00 ERR ... 2023-8-25 5:24:52 Calculated Hartree exchange contribution\r\n",
-      "T00 ERR ... 2023-8-25 5:24:52 Scissor shifting DFT energies by: 0 Hrt\r\n",
+      "T00 ERR ... 2023-9-1 5:22:41 DFT data was created by xtp\r\n",
+      "T00 ERR ... 2023-9-1 5:22:41 Loaded DFT Basis Set 3-21G\r\n",
+      "T00 ERR ... 2023-9-1 5:22:41 Filled DFT Basis of size 17\r\n",
+      "T00 ERR ... 2023-9-1 5:22:41 Loaded Auxbasis Set aux-def2-svp\r\n",
+      "T00 ERR ... 2023-9-1 5:22:41 Filled Auxbasis of size 104\r\n",
+      "T00 ERR ... 2023-9-1 5:22:41 Calculating Mmn_beta (3-center-repulsion x orbitals)  \r\n",
+      "T00 ERR ... 2023-9-1 5:22:41 Calculated Mmn_beta (3-center-repulsion x orbitals)  \r\n",
+      "T00 ERR ... 2023-9-1 5:22:41 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH\r\n",
+      "T00 ERR ... 2023-9-1 5:22:41 Set hybrid exchange factor: 0.25\r\n",
+      "T00 ERR ... 2023-9-1 5:22:41 Calculated exchange-correlation expectation values \r\n",
+      "T00 ERR ... 2023-9-1 5:22:41 Calculated Hartree exchange contribution\r\n",
+      "T00 ERR ... 2023-9-1 5:22:41 Scissor shifting DFT energies by: 0 Hrt\r\n",
       "T00 ERR ...   ====== Perturbative quasiparticle energies (Hartree) ====== \r\n",
       "T00 ERR ...    DeltaHLGap = +0.215511 Hartree\r\n",
       "T00 ERR ...   Level =    0 DFT = -10.1480 VXC = -1.7031 S-X = -2.6689 S-C = +0.5631 GWA = -10.5506\r\n",
@@ -15381,8 +15381,8 @@
       "T00 ERR ...   Level =   14 DFT = +1.0904 VXC = -0.3953 S-X = -0.1271 S-C = -0.1730 GWA = +1.1857\r\n",
       "T00 ERR ...   Level =   15 DFT = +1.0921 VXC = -0.3946 S-X = -0.1268 S-C = -0.1726 GWA = +1.1873\r\n",
       "T00 ERR ...   Level =   16 DFT = +1.7121 VXC = -0.3559 S-X = -0.1045 S-C = -0.0297 GWA = +1.9338\r\n",
-      "T00 ERR ... 2023-8-25 5:24:52 Calculated offdiagonal part of Sigma  \r\n",
-      "T00 ERR ... 2023-8-25 5:24:52 Full quasiparticle Hamiltonian  \r\n",
+      "T00 ERR ... 2023-9-1 5:22:41 Calculated offdiagonal part of Sigma  \r\n",
+      "T00 ERR ... 2023-9-1 5:22:41 Full quasiparticle Hamiltonian  \r\n",
       "T00 ERR ...   ====== Diagonalized quasiparticle energies (Hartree) ====== \r\n",
       "T00 ERR ...   Level =    0 PQP = -10.550602 DQP = -10.550788 \r\n",
       "T00 ERR ...   Level =    1 PQP = -0.824116 DQP = -0.824559 \r\n",
@@ -15401,23 +15401,23 @@
       "T00 ERR ...   Level =   14 PQP = +1.185687 DQP = +1.191528 \r\n",
       "T00 ERR ...   Level =   15 PQP = +1.187296 DQP = +1.289803 \r\n",
       "T00 ERR ...   Level =   16 PQP = +1.933786 DQP = +1.947617 \r\n",
-      "T00 ERR ... 2023-8-25 5:24:52 Diagonalized QP Hamiltonian  \r\n",
-      "T00 ERR ... 2023-8-25 5:24:52 GW calculation took 0.200952877 seconds.\r\n",
-      "T00 ERR ... 2023-8-25 5:24:52 Setup Full triplet hamiltonian \r\n",
-      "T00 ERR ... 2023-8-25 5:24:52 Davidson Solver using 2 threads.\r\n",
-      "T00 ERR ... 2023-8-25 5:24:52 Tolerance : 0.0001\r\n",
-      "T00 ERR ... 2023-8-25 5:24:52 DPR Correction\r\n",
-      "T00 ERR ... 2023-8-25 5:24:52 Matrix size : 120x120\r\n",
-      "T00 ERR ... 2023-8-25 5:24:52 iter\tSearch Space\tNorm\r\n",
-      "T00 ERR ... 2023-8-25 5:24:52    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:24:52    1           35 \t 1.41e-02 \t  0.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:24:52    2           50 \t 8.61e-04 \t 10.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:24:52    3           62 \t 2.81e-05 \t 100.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:24:52 Davidson converged after 3 iterations.\r\n",
-      "T00 ERR ... 2023-8-25 5:24:52-----------------------------------\r\n",
-      "T00 ERR ... 2023-8-25 5:24:52- Davidson ran for 0.011683378secs.\r\n",
-      "T00 ERR ... 2023-8-25 5:24:52-----------------------------------\r\n",
-      "T00 ERR ... 2023-8-25 5:24:52 Solved BSE for triplets \r\n",
+      "T00 ERR ... 2023-9-1 5:22:41 Diagonalized QP Hamiltonian  \r\n",
+      "T00 ERR ... 2023-9-1 5:22:41 GW calculation took 0.187178723 seconds.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:41 Setup Full triplet hamiltonian \r\n",
+      "T00 ERR ... 2023-9-1 5:22:41 Davidson Solver using 2 threads.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:41 Tolerance : 0.0001\r\n",
+      "T00 ERR ... 2023-9-1 5:22:41 DPR Correction\r\n",
+      "T00 ERR ... 2023-9-1 5:22:41 Matrix size : 120x120\r\n",
+      "T00 ERR ... 2023-9-1 5:22:41 iter\tSearch Space\tNorm\r\n",
+      "T00 ERR ... 2023-9-1 5:22:41    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:22:41    1           35 \t 1.41e-02 \t  0.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:22:41    2           50 \t 8.61e-04 \t 10.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:22:41    3           62 \t 2.81e-05 \t 100.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:22:41 Davidson converged after 3 iterations.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:41-----------------------------------\r\n",
+      "T00 ERR ... 2023-9-1 5:22:41- Davidson ran for 0.015281318secs.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:41-----------------------------------\r\n",
+      "T00 ERR ... 2023-9-1 5:22:41 Solved BSE for triplets \r\n",
       "T00 ERR ...   ====== triplet energies (eV) ====== \r\n",
       "T00 ERR ...   T =    1 Omega = +11.591622701921 eV  lamdba = +106.97 nm <FT> = +22.7934 <K_d> = -11.2018\r\n",
       "T00 ERR ...    \r\n",
@@ -15433,47 +15433,47 @@
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =    7 Omega = +13.942229649741 eV  lamdba = +88.94 nm <FT> = +22.3946 <K_d> = -8.4523\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =    8 Omega = +14.130018412425 eV  lamdba = +87.76 nm <FT> = +22.7319 <K_d> = -8.6019\r\n",
+      "T00 ERR ...   T =    8 Omega = +14.130018412426 eV  lamdba = +87.76 nm <FT> = +22.7319 <K_d> = -8.6019\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+1    : 72.1%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =    9 Omega = +14.226017803698 eV  lamdba = +87.16 nm <FT> = +22.8417 <K_d> = -8.6157\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   10 Omega = +14.373871220742 eV  lamdba = +86.27 nm <FT> = +22.8652 <K_d> = -8.4914\r\n",
+      "T00 ERR ...   T =   10 Omega = +14.373871220743 eV  lamdba = +86.27 nm <FT> = +22.8652 <K_d> = -8.4914\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+2    : 57.1%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ... 2023-8-25 5:24:52 Setup Full singlet hamiltonian \r\n",
-      "T00 ERR ... 2023-8-25 5:24:52 Davidson Solver using 2 threads.\r\n",
-      "T00 ERR ... 2023-8-25 5:24:52 Tolerance : 0.0001\r\n",
-      "T00 ERR ... 2023-8-25 5:24:52 DPR Correction\r\n",
-      "T00 ERR ... 2023-8-25 5:24:52 Matrix size : 120x120\r\n",
-      "T00 ERR ... 2023-8-25 5:24:52 iter\tSearch Space\tNorm\r\n",
-      "T00 ERR ... 2023-8-25 5:24:52    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:24:52    1           35 \t 1.29e-02 \t  0.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:24:52    2           50 \t 9.32e-04 \t 40.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:24:52    3           61 \t 3.38e-05 \t 100.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:24:52 Davidson converged after 3 iterations.\r\n",
-      "T00 ERR ... 2023-8-25 5:24:52-----------------------------------\r\n",
-      "T00 ERR ... 2023-8-25 5:24:52- Davidson ran for 0.012859597secs.\r\n",
-      "T00 ERR ... 2023-8-25 5:24:52-----------------------------------\r\n",
-      "T00 ERR ... 2023-8-25 5:24:52 Solved BSE for singlets \r\n",
+      "T00 ERR ... 2023-9-1 5:22:41 Setup Full singlet hamiltonian \r\n",
+      "T00 ERR ... 2023-9-1 5:22:41 Davidson Solver using 2 threads.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:41 Tolerance : 0.0001\r\n",
+      "T00 ERR ... 2023-9-1 5:22:41 DPR Correction\r\n",
+      "T00 ERR ... 2023-9-1 5:22:41 Matrix size : 120x120\r\n",
+      "T00 ERR ... 2023-9-1 5:22:41 iter\tSearch Space\tNorm\r\n",
+      "T00 ERR ... 2023-9-1 5:22:41    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:22:41    1           35 \t 1.29e-02 \t  0.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:22:41    2           50 \t 9.32e-04 \t 40.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:22:41    3           61 \t 3.38e-05 \t 100.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:22:41 Davidson converged after 3 iterations.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:41-----------------------------------\r\n",
+      "T00 ERR ... 2023-9-1 5:22:41- Davidson ran for 0.012444915secs.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:41-----------------------------------\r\n",
+      "T00 ERR ... 2023-9-1 5:22:41 Solved BSE for singlets \r\n",
       "T00 ERR ...   ====== singlet energies (eV) ====== \r\n",
       "T00 ERR ...   S =    1 Omega = +13.839021873090 eV  lamdba = +89.60 nm <FT> = +21.2209 <K_x> = +0.9784 <K_d> = -8.3602\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.5296 dy = -0.4114 dz = +0.3392 |d|^2 = +0.5647 f = +0.1915\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+0    : 98.7%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    2 Omega = +13.900473161880 eV  lamdba = +89.21 nm <FT> = +21.2941 <K_x> = +1.0297 <K_d> = -8.4233\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1930 dy = -0.6254 dz = -0.4737 |d|^2 = +0.6528 f = +0.2223\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1930 dy = +0.6254 dz = +0.4737 |d|^2 = +0.6528 f = +0.2223\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+0    : 97.0%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    3 Omega = +13.965874301220 eV  lamdba = +88.79 nm <FT> = +21.3569 <K_x> = +1.1849 <K_d> = -8.5759\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.6224 dy = -0.3166 dz = +0.6421 |d|^2 = +0.8999 f = +0.3079\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.6224 dy = +0.3166 dz = -0.6421 |d|^2 = +0.8999 f = +0.3079\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+0    : 97.5%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    4 Omega = +14.551521590708 eV  lamdba = +85.21 nm <FT> = +22.7172 <K_x> = +0.3379 <K_d> = -8.5036\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1697 dy = +0.0691 dz = -0.0427 |d|^2 = +0.0354 f = +0.0126\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+1    : 76.9%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =    5 Omega = +14.601199370555 eV  lamdba = +84.92 nm <FT> = +22.7829 <K_x> = +0.3222 <K_d> = -8.5039\r\n",
+      "T00 ERR ...   S =    5 Omega = +14.601199370556 eV  lamdba = +84.92 nm <FT> = +22.7829 <K_x> = +0.3222 <K_d> = -8.5039\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0465 dy = -0.1282 dz = -0.2142 |d|^2 = +0.0645 f = +0.0231\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+1    : 60.4%\r\n",
       "T00 ERR ... \r\n",
@@ -15484,53 +15484,53 @@
       "T00 ERR ...   S =    7 Omega = +14.990522848015 eV  lamdba = +82.72 nm <FT> = +22.8541 <K_x> = +0.7066 <K_d> = -8.5702\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0542 dy = -0.0870 dz = -0.0606 |d|^2 = +0.0142 f = +0.0052\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =    8 Omega = +15.014389990470 eV  lamdba = +82.59 nm <FT> = +22.9061 <K_x> = +0.6675 <K_d> = -8.5592\r\n",
+      "T00 ERR ...   S =    8 Omega = +15.014389990471 eV  lamdba = +82.59 nm <FT> = +22.9061 <K_x> = +0.6675 <K_d> = -8.5592\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0192 dy = -0.0442 dz = +0.0312 |d|^2 = +0.0033 f = +0.0012\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+3    : 70.2%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =    9 Omega = +15.999102976035 eV  lamdba = +77.50 nm <FT> = +23.1687 <K_x> = +2.1895 <K_d> = -9.3590\r\n",
+      "T00 ERR ...   S =    9 Omega = +15.999102976036 eV  lamdba = +77.50 nm <FT> = +23.1687 <K_x> = +2.1895 <K_d> = -9.3590\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.8962 dy = -0.8748 dz = +0.5851 |d|^2 = +1.9108 f = +0.7490\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+1    : 60.3%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   10 Omega = +16.031749344903 eV  lamdba = +77.35 nm <FT> = +23.2249 <K_x> = +2.2793 <K_d> = -9.4725\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.4357 dy = +1.0789 dz = +0.8320 |d|^2 = +2.0461 f = +0.8037\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:52 BSE calculation took 0.028121231 seconds.\r\n",
-      "T00 ERR ... 2023-8-25 5:24:52 GWBSE calculation finished \r\n",
+      "T00 ERR ... 2023-9-1 5:22:41 BSE calculation took 0.031260337 seconds.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:41 GWBSE calculation finished \r\n",
       "T00 ERR ... Next State is: s1\r\n",
-      "T00 ERR ... 2023-8-25 5:24:52 Evaluating polarregion 1\r\n",
-      "T00 ERR ... 2023-8-25 5:24:52 Evaluating interaction between polarregion 1 and qmregion 0\r\n",
+      "T00 ERR ... 2023-9-1 5:22:41 Evaluating polarregion 1\r\n",
+      "T00 ERR ... 2023-9-1 5:22:41 Evaluating interaction between polarregion 1 and qmregion 0\r\n",
       "T00 ERR ... Next State is: s1\r\n",
-      "T00 ERR ... 2023-8-25 5:24:52 Evaluating interaction between polarregion 1 and staticregion 2\r\n",
-      "T00 ERR ... 2023-8-25 5:24:52 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n",
-      "T00 ERR ... 2023-8-25 5:24:52 CG: #iterations: 3, estimated error: 4.09466171254e-05\r\n",
+      "T00 ERR ... 2023-9-1 5:22:41 Evaluating interaction between polarregion 1 and staticregion 2\r\n",
+      "T00 ERR ... 2023-9-1 5:22:41 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:41 CG: #iterations: 3, estimated error: 4.09466171215e-05\r\n",
       "T00 ERR ...   Total static energy [hrt]= 0.0009102654542\r\n",
       "T00 ERR ...   Total polar energy [hrt]= 0.0008027741751\r\n",
       "T00 ERR ...  Total energy [hrt]= 0.001713039629\r\n",
-      "T00 ERR ... 2023-8-25 5:24:52 Evaluating staticregion 2\r\n",
-      "T00 ERR ... 2023-8-25 5:24:52 Writing checkpoint to checkpoint_iter_6.hdf5\r\n",
-      "T00 ERR ...  Region:qmregion 0 is not converged deltaE=2.792139747e-05 RMS Dmat=0.001340916579 MaxDmat=0.007730807228\r\n",
-      "T00 ERR ... 2023-8-25 5:24:53 Region:polarregion 1 is converged deltaE=1.394087917e-05\r\n",
-      "T00 ERR ... 2023-8-25 5:24:53 --Total Energy all regions -39.72070933\r\n",
-      "T00 ERR ... 2023-8-25 5:24:53 --Inter Region SCF Iteration 7 of 50\r\n",
-      "T00 ERR ... 2023-8-25 5:24:53 Evaluating qmregion 0\r\n",
-      "T00 ERR ... 2023-8-25 5:24:53 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
-      "T00 ERR ... 2023-8-25 5:24:53 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
+      "T00 ERR ... 2023-9-1 5:22:41 Evaluating staticregion 2\r\n",
+      "T00 ERR ... 2023-9-1 5:22:41 Writing checkpoint to checkpoint_iter_6.hdf5\r\n",
+      "T00 ERR ...  Region:qmregion 0 is not converged deltaE=2.792139749e-05 RMS Dmat=0.001340916579 MaxDmat=0.007730807227\r\n",
+      "T00 ERR ... 2023-9-1 5:22:42 Region:polarregion 1 is converged deltaE=1.394087917e-05\r\n",
+      "T00 ERR ... 2023-9-1 5:22:42 --Total Energy all regions -39.72070933\r\n",
+      "T00 ERR ... 2023-9-1 5:22:42 --Inter Region SCF Iteration 7 of 50\r\n",
+      "T00 ERR ... 2023-9-1 5:22:42 Evaluating qmregion 0\r\n",
+      "T00 ERR ... 2023-9-1 5:22:42 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
+      "T00 ERR ... 2023-9-1 5:22:42 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
       "T00 ERR ... Running DFT calculation\r\n",
-      "T00 ERR ... 2023-8-25 5:24:53 Using 2 threads\r\n",
-      "T00 ERR ... 2023-8-25 5:24:53 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2023-9-1 5:22:42 Using 2 threads\r\n",
+      "T00 ERR ... 2023-9-1 5:22:42 Using native Eigen implementation, no BLAS overload \r\n",
       "T00 ERR ...  Molecule Coordinates [A] \r\n",
       "T00 ERR ...   C   +30.3000 +1.2704 +5.5205\r\n",
       "T00 ERR ...   H   +31.2392 +1.4802 +6.0301\r\n",
       "T00 ERR ...   H   +30.4910 +0.6554 +4.6433\r\n",
       "T00 ERR ...   H   +29.8500 +2.2100 +5.2100\r\n",
       "T00 ERR ...   H   +29.6200 +0.7500 +6.2000\r\n",
-      "T00 ERR ... 2023-8-25 5:24:53 Loaded DFT Basis Set 3-21G with 17 functions\r\n",
-      "T00 ERR ... 2023-8-25 5:24:53 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
-      "T00 ERR ... 2023-8-25 5:24:53 Total number of electrons: 10\r\n",
-      "T00 ERR ... 2023-8-25 5:24:53 Smallest value of AOOverlap matrix is 0.03364074275\r\n",
-      "T00 ERR ... 2023-8-25 5:24:53 Removed 0 basisfunction from inverse overlap matrix\r\n",
-      "T00 ERR ... 2023-8-25 5:24:53 Convergence Options:\r\n",
+      "T00 ERR ... 2023-9-1 5:22:42 Loaded DFT Basis Set 3-21G with 17 functions\r\n",
+      "T00 ERR ... 2023-9-1 5:22:42 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
+      "T00 ERR ... 2023-9-1 5:22:42 Total number of electrons: 10\r\n",
+      "T00 ERR ... 2023-9-1 5:22:42 Smallest value of AOOverlap matrix is 0.03364074275\r\n",
+      "T00 ERR ... 2023-9-1 5:22:42 Removed 0 basisfunction from inverse overlap matrix\r\n",
+      "T00 ERR ... 2023-9-1 5:22:42 Convergence Options:\r\n",
       "T00 ERR ... \t\t Delta E [Ha]: 1e-07\r\n",
       "T00 ERR ... \t\t DIIS max error: 1e-07\r\n",
       "T00 ERR ... \t\t DIIS histlength: 20\r\n",
@@ -15540,10 +15540,10 @@
       "T00 ERR ... \t\t Levelshift[Ha]: 0\r\n",
       "T00 ERR ... \t\t Levelshift end: 0.2\r\n",
       "T00 ERR ... \t\t Mixing Parameter alpha: 0.7\r\n",
-      "T00 ERR ... 2023-8-25 5:24:53 Setup invariant parts of Electron Repulsion integrals \r\n",
-      "T00 ERR ... 2023-8-25 5:24:53 Constructed independent particle hamiltonian \r\n",
-      "T00 ERR ... 2023-8-25 5:24:53 Nuclear Repulsion Energy is 13.4434088\r\n",
-      "T00 ERR ... 2023-8-25 5:24:53 1350 External sites\r\n",
+      "T00 ERR ... 2023-9-1 5:22:42 Setup invariant parts of Electron Repulsion integrals \r\n",
+      "T00 ERR ... 2023-9-1 5:22:42 Constructed independent particle hamiltonian \r\n",
+      "T00 ERR ... 2023-9-1 5:22:42 Nuclear Repulsion Energy is 13.4434088\r\n",
+      "T00 ERR ... 2023-9-1 5:22:42 1350 External sites\r\n",
       "T00 ERR ...  Name      Coordinates[a0]     charge[e]         dipole[e*a0]    \r\n",
       "T00 ERR ...   C   +63.8902 +7.9543 +11.0171   -0.3282   +0.0089 +0.0010 -0.0060\r\n",
       "T00 ERR ...   H   +62.3892 +6.5470 +10.9796   +0.0824   +0.0094 +0.0028 -0.0001\r\n",
@@ -15597,78 +15597,78 @@
       "T00 ERR ...   H   +63.3627 +17.1020 +18.3492   +0.0819   -0.0014 -0.0005 +0.0014\r\n",
       "T00 ERR ...               ... (1300 sites not displayed)\r\n",
       "\r\n",
-      "T00 ERR ... 2023-8-25 5:24:53 Filled DFT external multipole potential matrix\r\n",
-      "T00 ERR ... 2023-8-25 5:24:53 Nuclei-external site interaction energy 0.0204347161\r\n",
-      "T00 ERR ... 2023-8-25 5:24:53 Using hybrid functional with alpha=0.25\r\n",
-      "T00 ERR ... 2023-8-25 5:24:53 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
-      "T00 ERR ... 2023-8-25 5:24:53 Setup Initial Guess using: atom\r\n",
-      "T00 ERR ... 2023-8-25 5:24:53 Calculating atom density for Cadding at \r\n",
+      "T00 ERR ... 2023-9-1 5:22:42 Filled DFT external multipole potential matrix\r\n",
+      "T00 ERR ... 2023-9-1 5:22:42 Nuclei-external site interaction energy 0.0204347161\r\n",
+      "T00 ERR ... 2023-9-1 5:22:42 Using hybrid functional with alpha=0.25\r\n",
+      "T00 ERR ... 2023-9-1 5:22:42 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
+      "T00 ERR ... 2023-9-1 5:22:42 Setup Initial Guess using: atom\r\n",
+      "T00 ERR ... 2023-9-1 5:22:42 Calculating atom density for Cadding at \r\n",
       " position\r\n",
       "\r\n",
-      "T00 ERR ... 2023-8-25 5:24:54 Calculating atom density for Hadding at \r\n",
+      "T00 ERR ... 2023-9-1 5:22:43 Calculating atom density for Hadding at \r\n",
       " position\r\n",
       "\r\n",
-      "T00 ERR ... 2023-8-25 5:24:54 STARTING SCF cycle\r\n",
+      "T00 ERR ... 2023-9-1 5:22:43 STARTING SCF cycle\r\n",
       "T00 ERR ...  --------------------------------------------------------------------------\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:54 Iteration 1 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:54 Total Energy -40.1456786595\r\n",
-      "T00 ERR ... 2023-8-25 5:24:54 DIIs error 0.219656579317\r\n",
-      "T00 ERR ... 2023-8-25 5:24:54 Delta Etot 0\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:54 Iteration 2 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:54 Total Energy -40.1815970641\r\n",
-      "T00 ERR ... 2023-8-25 5:24:54 DIIs error 0.128764124506\r\n",
-      "T00 ERR ... 2023-8-25 5:24:54 Delta Etot -0.0359184046258\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:54 Iteration 3 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:54 Total Energy -40.1980712894\r\n",
-      "T00 ERR ... 2023-8-25 5:24:54 DIIs error 0.079338060238\r\n",
-      "T00 ERR ... 2023-8-25 5:24:54 Delta Etot -0.0164742252933\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:54 Iteration 4 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:54 Total Energy -40.2287320064\r\n",
-      "T00 ERR ... 2023-8-25 5:24:54 DIIs error 0.0296189713791\r\n",
-      "T00 ERR ... 2023-8-25 5:24:54 Delta Etot -0.0306607169967\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:54 Iteration 5 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:55 Total Energy -40.2286241232\r\n",
-      "T00 ERR ... 2023-8-25 5:24:55 DIIs error 0.0311990138352\r\n",
-      "T00 ERR ... 2023-8-25 5:24:55 Delta Etot 0.00010788317428\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:55 Iteration 6 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:55 Total Energy -40.2309754546\r\n",
-      "T00 ERR ... 2023-8-25 5:24:55 DIIs error 0.00031895265482\r\n",
-      "T00 ERR ... 2023-8-25 5:24:55 Delta Etot -0.00235133140113\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:55 Iteration 7 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:55 Total Energy -40.2309757095\r\n",
-      "T00 ERR ... 2023-8-25 5:24:55 DIIs error 2.04390221332e-05\r\n",
-      "T00 ERR ... 2023-8-25 5:24:55 Delta Etot -2.54900740515e-07\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:55 Iteration 8 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:55 Total Energy -40.2309757098\r\n",
-      "T00 ERR ... 2023-8-25 5:24:55 DIIs error 1.08213101778e-05\r\n",
-      "T00 ERR ... 2023-8-25 5:24:55 Delta Etot -2.4324720016e-10\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:55 Iteration 9 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:55 Total Energy -40.2309757102\r\n",
-      "T00 ERR ... 2023-8-25 5:24:55 DIIs error 3.48776079548e-06\r\n",
-      "T00 ERR ... 2023-8-25 5:24:55 Delta Etot -3.89377419197e-10\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:55 Iteration 10 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:55 Total Energy -40.2309757102\r\n",
-      "T00 ERR ... 2023-8-25 5:24:55 DIIs error 9.08746746669e-07\r\n",
-      "T00 ERR ... 2023-8-25 5:24:55 Delta Etot -4.49915660283e-11\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:55 Iteration 11 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:55 Total Energy -40.2309757102\r\n",
-      "T00 ERR ... 2023-8-25 5:24:55 DIIs error 1.36399768542e-09\r\n",
-      "T00 ERR ... 2023-8-25 5:24:55 Delta Etot -2.95585778076e-12\r\n",
-      "T00 ERR ... 2023-8-25 5:24:55 Total Energy has converged to -2.95585778e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36399769e-09\r\n",
-      "T00 ERR ... 2023-8-25 5:24:55 Final Single Point Energy -40.2309757102 Ha\r\n",
-      "T00 ERR ... 2023-8-25 5:24:55 Final Local Exc contribution -5.18429667271 Ha\r\n",
-      "T00 ERR ... 2023-8-25 5:24:55 Final Non Local Ex contribution -1.63926630408 Ha\r\n",
+      "T00 ERR ... 2023-9-1 5:22:43 Iteration 1 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:43 Total Energy -40.1456786595\r\n",
+      "T00 ERR ... 2023-9-1 5:22:43 DIIs error 0.219656579317\r\n",
+      "T00 ERR ... 2023-9-1 5:22:43 Delta Etot 0\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:43 Iteration 2 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:43 Total Energy -40.1815970641\r\n",
+      "T00 ERR ... 2023-9-1 5:22:43 DIIs error 0.128764124506\r\n",
+      "T00 ERR ... 2023-9-1 5:22:43 Delta Etot -0.0359184046258\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:43 Iteration 3 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:43 Total Energy -40.1980712894\r\n",
+      "T00 ERR ... 2023-9-1 5:22:43 DIIs error 0.079338060238\r\n",
+      "T00 ERR ... 2023-9-1 5:22:43 Delta Etot -0.0164742252934\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:43 Iteration 4 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:43 Total Energy -40.2287320064\r\n",
+      "T00 ERR ... 2023-9-1 5:22:43 DIIs error 0.0296189713791\r\n",
+      "T00 ERR ... 2023-9-1 5:22:43 Delta Etot -0.0306607169966\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:43 Iteration 5 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:43 Total Energy -40.2286241232\r\n",
+      "T00 ERR ... 2023-9-1 5:22:43 DIIs error 0.0311990138352\r\n",
+      "T00 ERR ... 2023-9-1 5:22:43 Delta Etot 0.000107883174323\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:43 Iteration 6 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:44 Total Energy -40.2309754546\r\n",
+      "T00 ERR ... 2023-9-1 5:22:44 DIIs error 0.000318952654841\r\n",
+      "T00 ERR ... 2023-9-1 5:22:44 Delta Etot -0.00235133140115\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:44 Iteration 7 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:44 Total Energy -40.2309757095\r\n",
+      "T00 ERR ... 2023-9-1 5:22:44 DIIs error 2.04390221364e-05\r\n",
+      "T00 ERR ... 2023-9-1 5:22:44 Delta Etot -2.54900712093e-07\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:44 Iteration 8 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:44 Total Energy -40.2309757098\r\n",
+      "T00 ERR ... 2023-9-1 5:22:44 DIIs error 1.08213101812e-05\r\n",
+      "T00 ERR ... 2023-9-1 5:22:44 Delta Etot -2.43261411015e-10\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:44 Iteration 9 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:44 Total Energy -40.2309757102\r\n",
+      "T00 ERR ... 2023-9-1 5:22:44 DIIs error 3.48776078849e-06\r\n",
+      "T00 ERR ... 2023-9-1 5:22:44 Delta Etot -3.89391630051e-10\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:44 Iteration 10 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:44 Total Energy -40.2309757102\r\n",
+      "T00 ERR ... 2023-9-1 5:22:44 DIIs error 9.08746730954e-07\r\n",
+      "T00 ERR ... 2023-9-1 5:22:44 Delta Etot -4.49986714557e-11\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:44 Iteration 11 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:44 Total Energy -40.2309757102\r\n",
+      "T00 ERR ... 2023-9-1 5:22:44 DIIs error 1.36400581557e-09\r\n",
+      "T00 ERR ... 2023-9-1 5:22:44 Delta Etot -2.99138491755e-12\r\n",
+      "T00 ERR ... 2023-9-1 5:22:44 Total Energy has converged to -2.99138492e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36400582e-09\r\n",
+      "T00 ERR ... 2023-9-1 5:22:44 Final Single Point Energy -40.2309757102 Ha\r\n",
+      "T00 ERR ... 2023-9-1 5:22:44 Final Local Exc contribution -5.18429667271 Ha\r\n",
+      "T00 ERR ... 2023-9-1 5:22:44 Final Non Local Ex contribution -1.63926630408 Ha\r\n",
       "T00 ERR ...   Orbital energies: \r\n",
       "T00 ERR ...   index occupation energy(Hartree) \r\n",
       "T00 ERR ...      0      2   -10.1479503288\r\n",
@@ -15688,17 +15688,17 @@
       "T00 ERR ...     14      0   +1.0904089753\r\n",
       "T00 ERR ...     15      0   +1.0921192259\r\n",
       "T00 ERR ...     16      0   +1.7121060048\r\n",
-      "T00 ERR ... 2023-8-25 5:24:55 Electric Dipole is[e*bohr]:\r\n",
-      "\t\t dx=0.019166430632\r\n",
+      "T00 ERR ... 2023-9-1 5:22:44 Electric Dipole is[e*bohr]:\r\n",
+      "\t\t dx=0.0191664306319\r\n",
       "\t\t dy=0.0353304094202\r\n",
       "\t\t dz=-0.014266790291\r\n",
       "T00 ERR ... Writing result to temp.orb\r\n",
-      "T00 ERR ... 2023-8-25 5:24:55 DFT calculation took 2.781248958 seconds.\r\n",
-      "T00 ERR ... 2023-8-25 5:24:55 RPA level range [0:16]\r\n",
-      "T00 ERR ... 2023-8-25 5:24:55 GW  level range [0:16]\r\n",
-      "T00 ERR ... 2023-8-25 5:24:55 BSE level range occ[0:4]  virt[5:16]\r\n",
+      "T00 ERR ... 2023-9-1 5:22:44 DFT calculation took 2.632985641 seconds.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:44 RPA level range [0:16]\r\n",
+      "T00 ERR ... 2023-9-1 5:22:44 GW  level range [0:16]\r\n",
+      "T00 ERR ... 2023-9-1 5:22:44 BSE level range occ[0:4]  virt[5:16]\r\n",
       "T00 ERR ...  BSE type: full\r\n",
-      "T00 ERR ... 2023-8-25 5:24:55 BSE Hamiltonian has size 120x120\r\n",
+      "T00 ERR ... 2023-9-1 5:22:44 BSE Hamiltonian has size 120x120\r\n",
       "T00 ERR ...  BSE without Hqp offdiagonal elements\r\n",
       "T00 ERR ...  Running GW as: G0W0\r\n",
       "T00 ERR ...  qp_sc_limit [Hartree]: 1e-05\r\n",
@@ -15713,26 +15713,26 @@
       "T00 ERR ...  QP solver: grid\r\n",
       "T00 ERR ...  QP grid steps: 1001\r\n",
       "T00 ERR ...  QP grid spacing: 0.001\r\n",
-      "T00 ERR ... 2023-8-25 5:24:55 Using 2 threads\r\n",
-      "T00 ERR ... 2023-8-25 5:24:55 Using native Eigen implementation, no BLAS overload \r\n",
-      "T00 ERR ... 2023-8-25 5:24:55 Molecule Coordinates [A] \r\n",
+      "T00 ERR ... 2023-9-1 5:22:44 Using 2 threads\r\n",
+      "T00 ERR ... 2023-9-1 5:22:44 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2023-9-1 5:22:44 Molecule Coordinates [A] \r\n",
       "T00 ERR ...     0    C   30.3000 1.2704 5.5205\r\n",
       "T00 ERR ...     1    H   31.2392 1.4802 6.0301\r\n",
       "T00 ERR ...     2    H   30.4910 0.6554 4.6433\r\n",
       "T00 ERR ...     3    H   29.8500 2.2100 5.2100\r\n",
       "T00 ERR ...     4    H   29.6200 0.7500 6.2000\r\n",
-      "T00 ERR ... 2023-8-25 5:24:55 DFT data was created by xtp\r\n",
-      "T00 ERR ... 2023-8-25 5:24:55 Loaded DFT Basis Set 3-21G\r\n",
-      "T00 ERR ... 2023-8-25 5:24:55 Filled DFT Basis of size 17\r\n",
-      "T00 ERR ... 2023-8-25 5:24:55 Loaded Auxbasis Set aux-def2-svp\r\n",
-      "T00 ERR ... 2023-8-25 5:24:55 Filled Auxbasis of size 104\r\n",
-      "T00 ERR ... 2023-8-25 5:24:55 Calculating Mmn_beta (3-center-repulsion x orbitals)  \r\n",
-      "T00 ERR ... 2023-8-25 5:24:55 Calculated Mmn_beta (3-center-repulsion x orbitals)  \r\n",
-      "T00 ERR ... 2023-8-25 5:24:55 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH\r\n",
-      "T00 ERR ... 2023-8-25 5:24:56 Set hybrid exchange factor: 0.25\r\n",
-      "T00 ERR ... 2023-8-25 5:24:56 Calculated exchange-correlation expectation values \r\n",
-      "T00 ERR ... 2023-8-25 5:24:56 Calculated Hartree exchange contribution\r\n",
-      "T00 ERR ... 2023-8-25 5:24:56 Scissor shifting DFT energies by: 0 Hrt\r\n",
+      "T00 ERR ... 2023-9-1 5:22:44 DFT data was created by xtp\r\n",
+      "T00 ERR ... 2023-9-1 5:22:44 Loaded DFT Basis Set 3-21G\r\n",
+      "T00 ERR ... 2023-9-1 5:22:44 Filled DFT Basis of size 17\r\n",
+      "T00 ERR ... 2023-9-1 5:22:44 Loaded Auxbasis Set aux-def2-svp\r\n",
+      "T00 ERR ... 2023-9-1 5:22:44 Filled Auxbasis of size 104\r\n",
+      "T00 ERR ... 2023-9-1 5:22:44 Calculating Mmn_beta (3-center-repulsion x orbitals)  \r\n",
+      "T00 ERR ... 2023-9-1 5:22:44 Calculated Mmn_beta (3-center-repulsion x orbitals)  \r\n",
+      "T00 ERR ... 2023-9-1 5:22:44 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH\r\n",
+      "T00 ERR ... 2023-9-1 5:22:44 Set hybrid exchange factor: 0.25\r\n",
+      "T00 ERR ... 2023-9-1 5:22:44 Calculated exchange-correlation expectation values \r\n",
+      "T00 ERR ... 2023-9-1 5:22:44 Calculated Hartree exchange contribution\r\n",
+      "T00 ERR ... 2023-9-1 5:22:44 Scissor shifting DFT energies by: 0 Hrt\r\n",
       "T00 ERR ...   ====== Perturbative quasiparticle energies (Hartree) ====== \r\n",
       "T00 ERR ...    DeltaHLGap = +0.215513 Hartree\r\n",
       "T00 ERR ...   Level =    0 DFT = -10.1480 VXC = -1.7031 S-X = -2.6689 S-C = +0.5631 GWA = -10.5506\r\n",
@@ -15752,8 +15752,8 @@
       "T00 ERR ...   Level =   14 DFT = +1.0904 VXC = -0.3953 S-X = -0.1271 S-C = -0.1730 GWA = +1.1857\r\n",
       "T00 ERR ...   Level =   15 DFT = +1.0921 VXC = -0.3946 S-X = -0.1268 S-C = -0.1726 GWA = +1.1873\r\n",
       "T00 ERR ...   Level =   16 DFT = +1.7121 VXC = -0.3559 S-X = -0.1045 S-C = -0.0297 GWA = +1.9338\r\n",
-      "T00 ERR ... 2023-8-25 5:24:56 Calculated offdiagonal part of Sigma  \r\n",
-      "T00 ERR ... 2023-8-25 5:24:56 Full quasiparticle Hamiltonian  \r\n",
+      "T00 ERR ... 2023-9-1 5:22:44 Calculated offdiagonal part of Sigma  \r\n",
+      "T00 ERR ... 2023-9-1 5:22:44 Full quasiparticle Hamiltonian  \r\n",
       "T00 ERR ...   ====== Diagonalized quasiparticle energies (Hartree) ====== \r\n",
       "T00 ERR ...   Level =    0 PQP = -10.550600 DQP = -10.550785 \r\n",
       "T00 ERR ...   Level =    1 PQP = -0.824114 DQP = -0.824558 \r\n",
@@ -15772,25 +15772,25 @@
       "T00 ERR ...   Level =   14 PQP = +1.185697 DQP = +1.191519 \r\n",
       "T00 ERR ...   Level =   15 PQP = +1.187298 DQP = +1.289809 \r\n",
       "T00 ERR ...   Level =   16 PQP = +1.933787 DQP = +1.947618 \r\n",
-      "T00 ERR ... 2023-8-25 5:24:56 Diagonalized QP Hamiltonian  \r\n",
-      "T00 ERR ... 2023-8-25 5:24:56 GW calculation took 0.201227819 seconds.\r\n",
-      "T00 ERR ... 2023-8-25 5:24:56 Setup Full triplet hamiltonian \r\n",
-      "T00 ERR ... 2023-8-25 5:24:56 Davidson Solver using 2 threads.\r\n",
-      "T00 ERR ... 2023-8-25 5:24:56 Tolerance : 0.0001\r\n",
-      "T00 ERR ... 2023-8-25 5:24:56 DPR Correction\r\n",
-      "T00 ERR ... 2023-8-25 5:24:56 Matrix size : 120x120\r\n",
-      "T00 ERR ... 2023-8-25 5:24:56 iter\tSearch Space\tNorm\r\n",
-      "T00 ERR ... 2023-8-25 5:24:56    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:24:56    1           35 \t 1.41e-02 \t  0.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:24:56    2           50 \t 8.60e-04 \t 10.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:24:56    3           62 \t 2.81e-05 \t 100.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:24:56 Davidson converged after 3 iterations.\r\n",
-      "T00 ERR ... 2023-8-25 5:24:56-----------------------------------\r\n",
-      "T00 ERR ... 2023-8-25 5:24:56- Davidson ran for 0.011974697secs.\r\n",
-      "T00 ERR ... 2023-8-25 5:24:56-----------------------------------\r\n",
-      "T00 ERR ... 2023-8-25 5:24:56 Solved BSE for triplets \r\n",
+      "T00 ERR ... 2023-9-1 5:22:44 Diagonalized QP Hamiltonian  \r\n",
+      "T00 ERR ... 2023-9-1 5:22:44 GW calculation took 0.186602422 seconds.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:44 Setup Full triplet hamiltonian \r\n",
+      "T00 ERR ... 2023-9-1 5:22:44 Davidson Solver using 2 threads.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:44 Tolerance : 0.0001\r\n",
+      "T00 ERR ... 2023-9-1 5:22:44 DPR Correction\r\n",
+      "T00 ERR ... 2023-9-1 5:22:44 Matrix size : 120x120\r\n",
+      "T00 ERR ... 2023-9-1 5:22:44 iter\tSearch Space\tNorm\r\n",
+      "T00 ERR ... 2023-9-1 5:22:44    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:22:44    1           35 \t 1.41e-02 \t  0.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:22:44    2           50 \t 8.60e-04 \t 10.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:22:44    3           62 \t 2.81e-05 \t 100.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:22:44 Davidson converged after 3 iterations.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:44-----------------------------------\r\n",
+      "T00 ERR ... 2023-9-1 5:22:44- Davidson ran for 0.011535914secs.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:44-----------------------------------\r\n",
+      "T00 ERR ... 2023-9-1 5:22:44 Solved BSE for triplets \r\n",
       "T00 ERR ...   ====== triplet energies (eV) ====== \r\n",
-      "T00 ERR ...   T =    1 Omega = +11.590948138084 eV  lamdba = +106.98 nm <FT> = +22.7914 <K_d> = -11.2005\r\n",
+      "T00 ERR ...   T =    1 Omega = +11.590948138085 eV  lamdba = +106.98 nm <FT> = +22.7914 <K_d> = -11.2005\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =    2 Omega = +11.768297558566 eV  lamdba = +105.37 nm <FT> = +22.9504 <K_d> = -11.1822\r\n",
       "T00 ERR ...    \r\n",
@@ -15802,106 +15802,106 @@
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =    6 Omega = +13.750832863130 eV  lamdba = +90.18 nm <FT> = +22.2956 <K_d> = -8.5448\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =    7 Omega = +13.942847602718 eV  lamdba = +88.93 nm <FT> = +22.3950 <K_d> = -8.4521\r\n",
+      "T00 ERR ...   T =    7 Omega = +13.942847602719 eV  lamdba = +88.93 nm <FT> = +22.3950 <K_d> = -8.4521\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =    8 Omega = +14.129792949683 eV  lamdba = +87.76 nm <FT> = +22.7316 <K_d> = -8.6018\r\n",
+      "T00 ERR ...   T =    8 Omega = +14.129792949684 eV  lamdba = +87.76 nm <FT> = +22.7316 <K_d> = -8.6018\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+1    : 72.0%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =    9 Omega = +14.226230404708 eV  lamdba = +87.16 nm <FT> = +22.8418 <K_d> = -8.6155\r\n",
+      "T00 ERR ...   T =    9 Omega = +14.226230404709 eV  lamdba = +87.16 nm <FT> = +22.8418 <K_d> = -8.6155\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   10 Omega = +14.374359431945 eV  lamdba = +86.26 nm <FT> = +22.8657 <K_d> = -8.4913\r\n",
+      "T00 ERR ...   T =   10 Omega = +14.374359431946 eV  lamdba = +86.26 nm <FT> = +22.8657 <K_d> = -8.4913\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+2    : 56.5%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ... 2023-8-25 5:24:56 Setup Full singlet hamiltonian \r\n",
-      "T00 ERR ... 2023-8-25 5:24:56 Davidson Solver using 2 threads.\r\n",
-      "T00 ERR ... 2023-8-25 5:24:56 Tolerance : 0.0001\r\n",
-      "T00 ERR ... 2023-8-25 5:24:56 DPR Correction\r\n",
-      "T00 ERR ... 2023-8-25 5:24:56 Matrix size : 120x120\r\n",
-      "T00 ERR ... 2023-8-25 5:24:56 iter\tSearch Space\tNorm\r\n",
-      "T00 ERR ... 2023-8-25 5:24:56    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:24:56    1           35 \t 1.29e-02 \t  0.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:24:56    2           50 \t 9.32e-04 \t 40.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:24:56    3           61 \t 3.38e-05 \t 100.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:24:56 Davidson converged after 3 iterations.\r\n",
-      "T00 ERR ... 2023-8-25 5:24:56-----------------------------------\r\n",
-      "T00 ERR ... 2023-8-25 5:24:56- Davidson ran for 0.018568106secs.\r\n",
-      "T00 ERR ... 2023-8-25 5:24:56-----------------------------------\r\n",
-      "T00 ERR ... 2023-8-25 5:24:56 Solved BSE for singlets \r\n",
+      "T00 ERR ... 2023-9-1 5:22:44 Setup Full singlet hamiltonian \r\n",
+      "T00 ERR ... 2023-9-1 5:22:44 Davidson Solver using 2 threads.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:44 Tolerance : 0.0001\r\n",
+      "T00 ERR ... 2023-9-1 5:22:44 DPR Correction\r\n",
+      "T00 ERR ... 2023-9-1 5:22:44 Matrix size : 120x120\r\n",
+      "T00 ERR ... 2023-9-1 5:22:44 iter\tSearch Space\tNorm\r\n",
+      "T00 ERR ... 2023-9-1 5:22:44    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:22:44    1           35 \t 1.29e-02 \t  0.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:22:44    2           50 \t 9.32e-04 \t 40.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:22:44    3           61 \t 3.38e-05 \t 100.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:22:44 Davidson converged after 3 iterations.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:44-----------------------------------\r\n",
+      "T00 ERR ... 2023-9-1 5:22:44- Davidson ran for 0.012391815secs.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:44-----------------------------------\r\n",
+      "T00 ERR ... 2023-9-1 5:22:44 Solved BSE for singlets \r\n",
       "T00 ERR ...   ====== singlet energies (eV) ====== \r\n",
       "T00 ERR ...   S =    1 Omega = +13.838742603869 eV  lamdba = +89.60 nm <FT> = +21.2209 <K_x> = +0.9779 <K_d> = -8.3600\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.5300 dy = +0.4100 dz = -0.3395 |d|^2 = +0.5642 f = +0.1913\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+0    : 98.7%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    2 Omega = +13.900151419310 eV  lamdba = +89.21 nm <FT> = +21.2940 <K_x> = +1.0291 <K_d> = -8.4230\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1910 dy = +0.6256 dz = +0.4733 |d|^2 = +0.6519 f = +0.2220\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1910 dy = -0.6256 dz = -0.4733 |d|^2 = +0.6519 f = +0.2220\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+0    : 97.0%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    3 Omega = +13.966090966324 eV  lamdba = +88.79 nm <FT> = +21.3572 <K_x> = +1.1855 <K_d> = -8.5766\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.6224 dy = +0.3180 dz = -0.6421 |d|^2 = +0.9008 f = +0.3082\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.6224 dy = -0.3180 dz = +0.6421 |d|^2 = +0.9008 f = +0.3082\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+0    : 97.5%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =    4 Omega = +14.551305432774 eV  lamdba = +85.22 nm <FT> = +22.7166 <K_x> = +0.3384 <K_d> = -8.5037\r\n",
+      "T00 ERR ...   S =    4 Omega = +14.551305432775 eV  lamdba = +85.22 nm <FT> = +22.7166 <K_x> = +0.3384 <K_d> = -8.5037\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1701 dy = -0.0698 dz = +0.0436 |d|^2 = +0.0357 f = +0.0127\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+1    : 76.9%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =    5 Omega = +14.601181237014 eV  lamdba = +84.92 nm <FT> = +22.7825 <K_x> = +0.3228 <K_d> = -8.5041\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0462 dy = -0.1289 dz = -0.2153 |d|^2 = +0.0651 f = +0.0233\r\n",
+      "T00 ERR ...   S =    5 Omega = +14.601181237015 eV  lamdba = +84.92 nm <FT> = +22.7825 <K_x> = +0.3228 <K_d> = -8.5041\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0462 dy = +0.1289 dz = +0.2153 |d|^2 = +0.0651 f = +0.0233\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+1    : 60.5%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =    6 Omega = +14.637336086246 eV  lamdba = +84.71 nm <FT> = +22.8479 <K_x> = +0.2778 <K_d> = -8.4884\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1204 dy = +0.0272 dz = -0.0826 |d|^2 = +0.0221 f = +0.0079\r\n",
+      "T00 ERR ...   S =    6 Omega = +14.637336086247 eV  lamdba = +84.71 nm <FT> = +22.8479 <K_x> = +0.2778 <K_d> = -8.4884\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1204 dy = -0.0272 dz = +0.0826 |d|^2 = +0.0221 f = +0.0079\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+2    : 55.7%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =    7 Omega = +14.990679940380 eV  lamdba = +82.72 nm <FT> = +22.8543 <K_x> = +0.7066 <K_d> = -8.5702\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0541 dy = -0.0875 dz = -0.0599 |d|^2 = +0.0142 f = +0.0052\r\n",
+      "T00 ERR ...   S =    7 Omega = +14.990679940381 eV  lamdba = +82.72 nm <FT> = +22.8543 <K_x> = +0.7066 <K_d> = -8.5702\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0541 dy = +0.0875 dz = +0.0599 |d|^2 = +0.0142 f = +0.0052\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =    8 Omega = +15.014630558861 eV  lamdba = +82.59 nm <FT> = +22.9065 <K_x> = +0.6672 <K_d> = -8.5591\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0184 dy = +0.0440 dz = -0.0307 |d|^2 = +0.0032 f = +0.0012\r\n",
+      "T00 ERR ...   S =    8 Omega = +15.014630558862 eV  lamdba = +82.59 nm <FT> = +22.9065 <K_x> = +0.6672 <K_d> = -8.5591\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0184 dy = -0.0440 dz = +0.0307 |d|^2 = +0.0032 f = +0.0012\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+3    : 70.4%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =    9 Omega = +15.999045045050 eV  lamdba = +77.50 nm <FT> = +23.1685 <K_x> = +2.1889 <K_d> = -9.3583\r\n",
+      "T00 ERR ...   S =    9 Omega = +15.999045045051 eV  lamdba = +77.50 nm <FT> = +23.1685 <K_x> = +2.1889 <K_d> = -9.3583\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.8950 dy = -0.8747 dz = +0.5864 |d|^2 = +1.9100 f = +0.7487\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+1    : 60.4%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   10 Omega = +16.031795871956 eV  lamdba = +77.35 nm <FT> = +23.2251 <K_x> = +2.2796 <K_d> = -9.4728\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.4390 dy = +1.0806 dz = +0.8282 |d|^2 = +2.0464 f = +0.8038\r\n",
+      "T00 ERR ...   S =   10 Omega = +16.031795871957 eV  lamdba = +77.35 nm <FT> = +23.2251 <K_x> = +2.2796 <K_d> = -9.4728\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.4390 dy = -1.0806 dz = -0.8282 |d|^2 = +2.0464 f = +0.8038\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:56 BSE calculation took 0.034187964 seconds.\r\n",
-      "T00 ERR ... 2023-8-25 5:24:56 GWBSE calculation finished \r\n",
+      "T00 ERR ... 2023-9-1 5:22:44 BSE calculation took 0.027569633 seconds.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:44 GWBSE calculation finished \r\n",
       "T00 ERR ... Next State is: s1\r\n",
-      "T00 ERR ... 2023-8-25 5:24:56 Evaluating polarregion 1\r\n",
-      "T00 ERR ... 2023-8-25 5:24:56 Evaluating interaction between polarregion 1 and qmregion 0\r\n",
+      "T00 ERR ... 2023-9-1 5:22:44 Evaluating polarregion 1\r\n",
+      "T00 ERR ... 2023-9-1 5:22:44 Evaluating interaction between polarregion 1 and qmregion 0\r\n",
       "T00 ERR ... Next State is: s1\r\n",
-      "T00 ERR ... 2023-8-25 5:24:56 Evaluating interaction between polarregion 1 and staticregion 2\r\n",
-      "T00 ERR ... 2023-8-25 5:24:56 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n",
-      "T00 ERR ... 2023-8-25 5:24:56 CG: #iterations: 3, estimated error: 2.04896588892e-05\r\n",
+      "T00 ERR ... 2023-9-1 5:22:45 Evaluating interaction between polarregion 1 and staticregion 2\r\n",
+      "T00 ERR ... 2023-9-1 5:22:45 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:45 CG: #iterations: 3, estimated error: 2.04896588884e-05\r\n",
       "T00 ERR ...   Total static energy [hrt]= 0.0009102654542\r\n",
       "T00 ERR ...   Total polar energy [hrt]= 0.0008093249469\r\n",
       "T00 ERR ...  Total energy [hrt]= 0.001719590401\r\n",
-      "T00 ERR ... 2023-8-25 5:24:56 Evaluating staticregion 2\r\n",
-      "T00 ERR ... 2023-8-25 5:24:56 Writing checkpoint to checkpoint_iter_7.hdf5\r\n",
-      "T00 ERR ...  Region:qmregion 0 is not converged deltaE=1.10755947e-05 RMS Dmat=0.000634140949 MaxDmat=0.003653548681\r\n",
-      "T00 ERR ... 2023-8-25 5:24:56 Region:polarregion 1 is converged deltaE=6.550771842e-06\r\n",
-      "T00 ERR ... 2023-8-25 5:24:56 --Total Energy all regions -39.72069171\r\n",
-      "T00 ERR ... 2023-8-25 5:24:56 --Inter Region SCF Iteration 8 of 50\r\n",
-      "T00 ERR ... 2023-8-25 5:24:56 Evaluating qmregion 0\r\n",
-      "T00 ERR ... 2023-8-25 5:24:56 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
-      "T00 ERR ... 2023-8-25 5:24:56 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
+      "T00 ERR ... 2023-9-1 5:22:45 Evaluating staticregion 2\r\n",
+      "T00 ERR ... 2023-9-1 5:22:45 Writing checkpoint to checkpoint_iter_7.hdf5\r\n",
+      "T00 ERR ...  Region:qmregion 0 is not converged deltaE=1.107559463e-05 RMS Dmat=0.000634140949 MaxDmat=0.003653548681\r\n",
+      "T00 ERR ... 2023-9-1 5:22:45 Region:polarregion 1 is converged deltaE=6.55077184e-06\r\n",
+      "T00 ERR ... 2023-9-1 5:22:45 --Total Energy all regions -39.72069171\r\n",
+      "T00 ERR ... 2023-9-1 5:22:45 --Inter Region SCF Iteration 8 of 50\r\n",
+      "T00 ERR ... 2023-9-1 5:22:45 Evaluating qmregion 0\r\n",
+      "T00 ERR ... 2023-9-1 5:22:45 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
+      "T00 ERR ... 2023-9-1 5:22:45 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
       "T00 ERR ... Running DFT calculation\r\n",
-      "T00 ERR ... 2023-8-25 5:24:56 Using 2 threads\r\n",
-      "T00 ERR ... 2023-8-25 5:24:56 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2023-9-1 5:22:45 Using 2 threads\r\n",
+      "T00 ERR ... 2023-9-1 5:22:45 Using native Eigen implementation, no BLAS overload \r\n",
       "T00 ERR ...  Molecule Coordinates [A] \r\n",
       "T00 ERR ...   C   +30.3000 +1.2704 +5.5205\r\n",
       "T00 ERR ...   H   +31.2392 +1.4802 +6.0301\r\n",
       "T00 ERR ...   H   +30.4910 +0.6554 +4.6433\r\n",
       "T00 ERR ...   H   +29.8500 +2.2100 +5.2100\r\n",
       "T00 ERR ...   H   +29.6200 +0.7500 +6.2000\r\n",
-      "T00 ERR ... 2023-8-25 5:24:56 Loaded DFT Basis Set 3-21G with 17 functions\r\n",
-      "T00 ERR ... 2023-8-25 5:24:56 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
-      "T00 ERR ... 2023-8-25 5:24:56 Total number of electrons: 10\r\n",
-      "T00 ERR ... 2023-8-25 5:24:56 Smallest value of AOOverlap matrix is 0.03364074275\r\n",
-      "T00 ERR ... 2023-8-25 5:24:56 Removed 0 basisfunction from inverse overlap matrix\r\n",
-      "T00 ERR ... 2023-8-25 5:24:56 Convergence Options:\r\n",
+      "T00 ERR ... 2023-9-1 5:22:45 Loaded DFT Basis Set 3-21G with 17 functions\r\n",
+      "T00 ERR ... 2023-9-1 5:22:45 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
+      "T00 ERR ... 2023-9-1 5:22:45 Total number of electrons: 10\r\n",
+      "T00 ERR ... 2023-9-1 5:22:45 Smallest value of AOOverlap matrix is 0.03364074275\r\n",
+      "T00 ERR ... 2023-9-1 5:22:45 Removed 0 basisfunction from inverse overlap matrix\r\n",
+      "T00 ERR ... 2023-9-1 5:22:45 Convergence Options:\r\n",
       "T00 ERR ... \t\t Delta E [Ha]: 1e-07\r\n",
       "T00 ERR ... \t\t DIIS max error: 1e-07\r\n",
       "T00 ERR ... \t\t DIIS histlength: 20\r\n",
@@ -15911,10 +15911,10 @@
       "T00 ERR ... \t\t Levelshift[Ha]: 0\r\n",
       "T00 ERR ... \t\t Levelshift end: 0.2\r\n",
       "T00 ERR ... \t\t Mixing Parameter alpha: 0.7\r\n",
-      "T00 ERR ... 2023-8-25 5:24:56 Setup invariant parts of Electron Repulsion integrals \r\n",
-      "T00 ERR ... 2023-8-25 5:24:56 Constructed independent particle hamiltonian \r\n",
-      "T00 ERR ... 2023-8-25 5:24:56 Nuclear Repulsion Energy is 13.4434088\r\n",
-      "T00 ERR ... 2023-8-25 5:24:56 1350 External sites\r\n",
+      "T00 ERR ... 2023-9-1 5:22:45 Setup invariant parts of Electron Repulsion integrals \r\n",
+      "T00 ERR ... 2023-9-1 5:22:45 Constructed independent particle hamiltonian \r\n",
+      "T00 ERR ... 2023-9-1 5:22:45 Nuclear Repulsion Energy is 13.4434088\r\n",
+      "T00 ERR ... 2023-9-1 5:22:45 1350 External sites\r\n",
       "T00 ERR ...  Name      Coordinates[a0]     charge[e]         dipole[e*a0]    \r\n",
       "T00 ERR ...   C   +63.8902 +7.9543 +11.0171   -0.3282   +0.0089 +0.0011 -0.0060\r\n",
       "T00 ERR ...   H   +62.3892 +6.5470 +10.9796   +0.0824   +0.0094 +0.0028 -0.0001\r\n",
@@ -15968,78 +15968,78 @@
       "T00 ERR ...   H   +63.3627 +17.1020 +18.3492   +0.0819   -0.0014 -0.0005 +0.0014\r\n",
       "T00 ERR ...               ... (1300 sites not displayed)\r\n",
       "\r\n",
-      "T00 ERR ... 2023-8-25 5:24:56 Filled DFT external multipole potential matrix\r\n",
-      "T00 ERR ... 2023-8-25 5:24:56 Nuclei-external site interaction energy 0.0204347161\r\n",
-      "T00 ERR ... 2023-8-25 5:24:56 Using hybrid functional with alpha=0.25\r\n",
-      "T00 ERR ... 2023-8-25 5:24:56 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
-      "T00 ERR ... 2023-8-25 5:24:56 Setup Initial Guess using: atom\r\n",
-      "T00 ERR ... 2023-8-25 5:24:56 Calculating atom density for Cadding at \r\n",
+      "T00 ERR ... 2023-9-1 5:22:45 Filled DFT external multipole potential matrix\r\n",
+      "T00 ERR ... 2023-9-1 5:22:45 Nuclei-external site interaction energy 0.0204347161\r\n",
+      "T00 ERR ... 2023-9-1 5:22:45 Using hybrid functional with alpha=0.25\r\n",
+      "T00 ERR ... 2023-9-1 5:22:45 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
+      "T00 ERR ... 2023-9-1 5:22:45 Setup Initial Guess using: atom\r\n",
+      "T00 ERR ... 2023-9-1 5:22:45 Calculating atom density for Cadding at \r\n",
       " position\r\n",
       "\r\n",
-      "T00 ERR ... 2023-8-25 5:24:58 Calculating atom density for Hadding at \r\n",
+      "T00 ERR ... 2023-9-1 5:22:46 Calculating atom density for Hadding at \r\n",
       " position\r\n",
       "\r\n",
-      "T00 ERR ... 2023-8-25 5:24:58 STARTING SCF cycle\r\n",
+      "T00 ERR ... 2023-9-1 5:22:46 STARTING SCF cycle\r\n",
       "T00 ERR ...  --------------------------------------------------------------------------\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:58 Iteration 1 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:58 Total Energy -40.1456674358\r\n",
-      "T00 ERR ... 2023-8-25 5:24:58 DIIs error 0.219656572574\r\n",
-      "T00 ERR ... 2023-8-25 5:24:58 Delta Etot 0\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:58 Iteration 2 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:58 Total Energy -40.1815858382\r\n",
-      "T00 ERR ... 2023-8-25 5:24:58 DIIs error 0.128764125572\r\n",
-      "T00 ERR ... 2023-8-25 5:24:58 Delta Etot -0.0359184023832\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:58 Iteration 3 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:58 Total Energy -40.1980600637\r\n",
-      "T00 ERR ... 2023-8-25 5:24:58 DIIs error 0.0793380619141\r\n",
-      "T00 ERR ... 2023-8-25 5:24:58 Delta Etot -0.0164742254361\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:58 Iteration 4 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:58 Total Energy -40.2287207798\r\n",
-      "T00 ERR ... 2023-8-25 5:24:58 DIIs error 0.0296187555716\r\n",
-      "T00 ERR ... 2023-8-25 5:24:58 Delta Etot -0.0306607161757\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:58 Iteration 5 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:58 Total Energy -40.2286128974\r\n",
-      "T00 ERR ... 2023-8-25 5:24:58 DIIs error 0.0311988005347\r\n",
-      "T00 ERR ... 2023-8-25 5:24:58 Delta Etot 0.000107882427145\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:58 Iteration 6 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:58 Total Energy -40.2309642283\r\n",
-      "T00 ERR ... 2023-8-25 5:24:58 DIIs error 0.000318949139998\r\n",
-      "T00 ERR ... 2023-8-25 5:24:58 Delta Etot -0.00235133091562\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:58 Iteration 7 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:59 Total Energy -40.2309644832\r\n",
-      "T00 ERR ... 2023-8-25 5:24:59 DIIs error 2.04339949036e-05\r\n",
-      "T00 ERR ... 2023-8-25 5:24:59 Delta Etot -2.54897607022e-07\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:59 Iteration 8 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:59 Total Energy -40.2309644835\r\n",
-      "T00 ERR ... 2023-8-25 5:24:59 DIIs error 1.08208146397e-05\r\n",
-      "T00 ERR ... 2023-8-25 5:24:59 Delta Etot -2.43019826485e-10\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:59 Iteration 9 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:59 Total Energy -40.2309644838\r\n",
-      "T00 ERR ... 2023-8-25 5:24:59 DIIs error 3.49441971285e-06\r\n",
-      "T00 ERR ... 2023-8-25 5:24:59 Delta Etot -3.89057674965e-10\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:59 Iteration 10 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:59 Total Energy -40.2309644839\r\n",
-      "T00 ERR ... 2023-8-25 5:24:59 DIIs error 9.09133214139e-07\r\n",
-      "T00 ERR ... 2023-8-25 5:24:59 Delta Etot -4.52544668406e-11\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:59 Iteration 11 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:24:59 Total Energy -40.2309644839\r\n",
-      "T00 ERR ... 2023-8-25 5:24:59 DIIs error 1.36337547144e-09\r\n",
-      "T00 ERR ... 2023-8-25 5:24:59 Delta Etot -2.99138491755e-12\r\n",
-      "T00 ERR ... 2023-8-25 5:24:59 Total Energy has converged to -2.99138492e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36337547e-09\r\n",
-      "T00 ERR ... 2023-8-25 5:24:59 Final Single Point Energy -40.2309644839 Ha\r\n",
-      "T00 ERR ... 2023-8-25 5:24:59 Final Local Exc contribution -5.18429664439 Ha\r\n",
-      "T00 ERR ... 2023-8-25 5:24:59 Final Non Local Ex contribution -1.63926629433 Ha\r\n",
+      "T00 ERR ... 2023-9-1 5:22:46 Iteration 1 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:47 Total Energy -40.1456674358\r\n",
+      "T00 ERR ... 2023-9-1 5:22:47 DIIs error 0.219656572574\r\n",
+      "T00 ERR ... 2023-9-1 5:22:47 Delta Etot 0\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:47 Iteration 2 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:47 Total Energy -40.1815858382\r\n",
+      "T00 ERR ... 2023-9-1 5:22:47 DIIs error 0.128764125572\r\n",
+      "T00 ERR ... 2023-9-1 5:22:47 Delta Etot -0.0359184023832\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:47 Iteration 3 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:47 Total Energy -40.1980600637\r\n",
+      "T00 ERR ... 2023-9-1 5:22:47 DIIs error 0.0793380619141\r\n",
+      "T00 ERR ... 2023-9-1 5:22:47 Delta Etot -0.0164742254362\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:47 Iteration 4 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:47 Total Energy -40.2287207798\r\n",
+      "T00 ERR ... 2023-9-1 5:22:47 DIIs error 0.0296187555716\r\n",
+      "T00 ERR ... 2023-9-1 5:22:47 Delta Etot -0.0306607161757\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:47 Iteration 5 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:47 Total Energy -40.2286128974\r\n",
+      "T00 ERR ... 2023-9-1 5:22:47 DIIs error 0.0311988005347\r\n",
+      "T00 ERR ... 2023-9-1 5:22:47 Delta Etot 0.000107882427159\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:47 Iteration 6 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:47 Total Energy -40.2309642283\r\n",
+      "T00 ERR ... 2023-9-1 5:22:47 DIIs error 0.000318949140016\r\n",
+      "T00 ERR ... 2023-9-1 5:22:47 Delta Etot -0.00235133091563\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:47 Iteration 7 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:47 Total Energy -40.2309644832\r\n",
+      "T00 ERR ... 2023-9-1 5:22:47 DIIs error 2.04339948945e-05\r\n",
+      "T00 ERR ... 2023-9-1 5:22:47 Delta Etot -2.54897628338e-07\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:47 Iteration 8 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:47 Total Energy -40.2309644835\r\n",
+      "T00 ERR ... 2023-9-1 5:22:47 DIIs error 1.08208146253e-05\r\n",
+      "T00 ERR ... 2023-9-1 5:22:47 Delta Etot -2.43019826485e-10\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:47 Iteration 9 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:48 Total Energy -40.2309644838\r\n",
+      "T00 ERR ... 2023-9-1 5:22:48 DIIs error 3.49441968637e-06\r\n",
+      "T00 ERR ... 2023-9-1 5:22:48 Delta Etot -3.89036358683e-10\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:48 Iteration 10 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:48 Total Energy -40.2309644839\r\n",
+      "T00 ERR ... 2023-9-1 5:22:48 DIIs error 9.09133196285e-07\r\n",
+      "T00 ERR ... 2023-9-1 5:22:48 Delta Etot -4.52189397038e-11\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:48 Iteration 11 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:48 Total Energy -40.2309644839\r\n",
+      "T00 ERR ... 2023-9-1 5:22:48 DIIs error 1.36335705178e-09\r\n",
+      "T00 ERR ... 2023-9-1 5:22:48 Delta Etot -2.99849034491e-12\r\n",
+      "T00 ERR ... 2023-9-1 5:22:48 Total Energy has converged to -2.99849034e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36335705e-09\r\n",
+      "T00 ERR ... 2023-9-1 5:22:48 Final Single Point Energy -40.2309644839 Ha\r\n",
+      "T00 ERR ... 2023-9-1 5:22:48 Final Local Exc contribution -5.18429664439 Ha\r\n",
+      "T00 ERR ... 2023-9-1 5:22:48 Final Non Local Ex contribution -1.63926629433 Ha\r\n",
       "T00 ERR ...   Orbital energies: \r\n",
       "T00 ERR ...   index occupation energy(Hartree) \r\n",
       "T00 ERR ...      0      2   -10.1479491943\r\n",
@@ -16059,17 +16059,17 @@
       "T00 ERR ...     14      0   +1.0904185659\r\n",
       "T00 ERR ...     15      0   +1.0921194594\r\n",
       "T00 ERR ...     16      0   +1.7121072410\r\n",
-      "T00 ERR ... 2023-8-25 5:24:59 Electric Dipole is[e*bohr]:\r\n",
+      "T00 ERR ... 2023-9-1 5:22:48 Electric Dipole is[e*bohr]:\r\n",
       "\t\t dx=0.0192977061247\r\n",
-      "\t\t dy=0.0353471737008\r\n",
+      "\t\t dy=0.0353471737007\r\n",
       "\t\t dz=-0.0142862509553\r\n",
       "T00 ERR ... Writing result to temp.orb\r\n",
-      "T00 ERR ... 2023-8-25 5:24:59 DFT calculation took 2.771644513 seconds.\r\n",
-      "T00 ERR ... 2023-8-25 5:24:59 RPA level range [0:16]\r\n",
-      "T00 ERR ... 2023-8-25 5:24:59 GW  level range [0:16]\r\n",
-      "T00 ERR ... 2023-8-25 5:24:59 BSE level range occ[0:4]  virt[5:16]\r\n",
+      "T00 ERR ... 2023-9-1 5:22:48 DFT calculation took 2.650567956 seconds.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:48 RPA level range [0:16]\r\n",
+      "T00 ERR ... 2023-9-1 5:22:48 GW  level range [0:16]\r\n",
+      "T00 ERR ... 2023-9-1 5:22:48 BSE level range occ[0:4]  virt[5:16]\r\n",
       "T00 ERR ...  BSE type: full\r\n",
-      "T00 ERR ... 2023-8-25 5:24:59 BSE Hamiltonian has size 120x120\r\n",
+      "T00 ERR ... 2023-9-1 5:22:48 BSE Hamiltonian has size 120x120\r\n",
       "T00 ERR ...  BSE without Hqp offdiagonal elements\r\n",
       "T00 ERR ...  Running GW as: G0W0\r\n",
       "T00 ERR ...  qp_sc_limit [Hartree]: 1e-05\r\n",
@@ -16084,26 +16084,26 @@
       "T00 ERR ...  QP solver: grid\r\n",
       "T00 ERR ...  QP grid steps: 1001\r\n",
       "T00 ERR ...  QP grid spacing: 0.001\r\n",
-      "T00 ERR ... 2023-8-25 5:24:59 Using 2 threads\r\n",
-      "T00 ERR ... 2023-8-25 5:24:59 Using native Eigen implementation, no BLAS overload \r\n",
-      "T00 ERR ... 2023-8-25 5:24:59 Molecule Coordinates [A] \r\n",
+      "T00 ERR ... 2023-9-1 5:22:48 Using 2 threads\r\n",
+      "T00 ERR ... 2023-9-1 5:22:48 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2023-9-1 5:22:48 Molecule Coordinates [A] \r\n",
       "T00 ERR ...     0    C   30.3000 1.2704 5.5205\r\n",
       "T00 ERR ...     1    H   31.2392 1.4802 6.0301\r\n",
       "T00 ERR ...     2    H   30.4910 0.6554 4.6433\r\n",
       "T00 ERR ...     3    H   29.8500 2.2100 5.2100\r\n",
       "T00 ERR ...     4    H   29.6200 0.7500 6.2000\r\n",
-      "T00 ERR ... 2023-8-25 5:24:59 DFT data was created by xtp\r\n",
-      "T00 ERR ... 2023-8-25 5:24:59 Loaded DFT Basis Set 3-21G\r\n",
-      "T00 ERR ... 2023-8-25 5:24:59 Filled DFT Basis of size 17\r\n",
-      "T00 ERR ... 2023-8-25 5:24:59 Loaded Auxbasis Set aux-def2-svp\r\n",
-      "T00 ERR ... 2023-8-25 5:24:59 Filled Auxbasis of size 104\r\n",
-      "T00 ERR ... 2023-8-25 5:24:59 Calculating Mmn_beta (3-center-repulsion x orbitals)  \r\n",
-      "T00 ERR ... 2023-8-25 5:24:59 Calculated Mmn_beta (3-center-repulsion x orbitals)  \r\n",
-      "T00 ERR ... 2023-8-25 5:24:59 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH\r\n",
-      "T00 ERR ... 2023-8-25 5:24:59 Set hybrid exchange factor: 0.25\r\n",
-      "T00 ERR ... 2023-8-25 5:24:59 Calculated exchange-correlation expectation values \r\n",
-      "T00 ERR ... 2023-8-25 5:24:59 Calculated Hartree exchange contribution\r\n",
-      "T00 ERR ... 2023-8-25 5:24:59 Scissor shifting DFT energies by: 0 Hrt\r\n",
+      "T00 ERR ... 2023-9-1 5:22:48 DFT data was created by xtp\r\n",
+      "T00 ERR ... 2023-9-1 5:22:48 Loaded DFT Basis Set 3-21G\r\n",
+      "T00 ERR ... 2023-9-1 5:22:48 Filled DFT Basis of size 17\r\n",
+      "T00 ERR ... 2023-9-1 5:22:48 Loaded Auxbasis Set aux-def2-svp\r\n",
+      "T00 ERR ... 2023-9-1 5:22:48 Filled Auxbasis of size 104\r\n",
+      "T00 ERR ... 2023-9-1 5:22:48 Calculating Mmn_beta (3-center-repulsion x orbitals)  \r\n",
+      "T00 ERR ... 2023-9-1 5:22:48 Calculated Mmn_beta (3-center-repulsion x orbitals)  \r\n",
+      "T00 ERR ... 2023-9-1 5:22:48 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH\r\n",
+      "T00 ERR ... 2023-9-1 5:22:48 Set hybrid exchange factor: 0.25\r\n",
+      "T00 ERR ... 2023-9-1 5:22:48 Calculated exchange-correlation expectation values \r\n",
+      "T00 ERR ... 2023-9-1 5:22:48 Calculated Hartree exchange contribution\r\n",
+      "T00 ERR ... 2023-9-1 5:22:48 Scissor shifting DFT energies by: 0 Hrt\r\n",
       "T00 ERR ...   ====== Perturbative quasiparticle energies (Hartree) ====== \r\n",
       "T00 ERR ...    DeltaHLGap = +0.215513 Hartree\r\n",
       "T00 ERR ...   Level =    0 DFT = -10.1479 VXC = -1.7031 S-X = -2.6689 S-C = +0.5631 GWA = -10.5506\r\n",
@@ -16123,8 +16123,8 @@
       "T00 ERR ...   Level =   14 DFT = +1.0904 VXC = -0.3953 S-X = -0.1271 S-C = -0.1730 GWA = +1.1857\r\n",
       "T00 ERR ...   Level =   15 DFT = +1.0921 VXC = -0.3946 S-X = -0.1268 S-C = -0.1726 GWA = +1.1873\r\n",
       "T00 ERR ...   Level =   16 DFT = +1.7121 VXC = -0.3559 S-X = -0.1045 S-C = -0.0297 GWA = +1.9338\r\n",
-      "T00 ERR ... 2023-8-25 5:24:59 Calculated offdiagonal part of Sigma  \r\n",
-      "T00 ERR ... 2023-8-25 5:24:59 Full quasiparticle Hamiltonian  \r\n",
+      "T00 ERR ... 2023-9-1 5:22:48 Calculated offdiagonal part of Sigma  \r\n",
+      "T00 ERR ... 2023-9-1 5:22:48 Full quasiparticle Hamiltonian  \r\n",
       "T00 ERR ...   ====== Diagonalized quasiparticle energies (Hartree) ====== \r\n",
       "T00 ERR ...   Level =    0 PQP = -10.550599 DQP = -10.550784 \r\n",
       "T00 ERR ...   Level =    1 PQP = -0.824113 DQP = -0.824557 \r\n",
@@ -16143,27 +16143,27 @@
       "T00 ERR ...   Level =   14 PQP = +1.185714 DQP = +1.191516 \r\n",
       "T00 ERR ...   Level =   15 PQP = +1.187298 DQP = +1.289807 \r\n",
       "T00 ERR ...   Level =   16 PQP = +1.933788 DQP = +1.947619 \r\n",
-      "T00 ERR ... 2023-8-25 5:24:59 Diagonalized QP Hamiltonian  \r\n",
-      "T00 ERR ... 2023-8-25 5:24:59 GW calculation took 0.203481256 seconds.\r\n",
-      "T00 ERR ... 2023-8-25 5:24:59 Setup Full triplet hamiltonian \r\n",
-      "T00 ERR ... 2023-8-25 5:24:59 Davidson Solver using 2 threads.\r\n",
-      "T00 ERR ... 2023-8-25 5:24:59 Tolerance : 0.0001\r\n",
-      "T00 ERR ... 2023-8-25 5:24:59 DPR Correction\r\n",
-      "T00 ERR ... 2023-8-25 5:24:59 Matrix size : 120x120\r\n",
-      "T00 ERR ... 2023-8-25 5:24:59 iter\tSearch Space\tNorm\r\n",
-      "T00 ERR ... 2023-8-25 5:24:59    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:24:59    1           35 \t 1.41e-02 \t  0.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:24:59    2           50 \t 8.59e-04 \t 10.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:24:59    3           62 \t 2.81e-05 \t 100.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:24:59 Davidson converged after 3 iterations.\r\n",
-      "T00 ERR ... 2023-8-25 5:24:59-----------------------------------\r\n",
-      "T00 ERR ... 2023-8-25 5:24:59- Davidson ran for 0.011610892secs.\r\n",
-      "T00 ERR ... 2023-8-25 5:24:59-----------------------------------\r\n",
-      "T00 ERR ... 2023-8-25 5:24:59 Solved BSE for triplets \r\n",
+      "T00 ERR ... 2023-9-1 5:22:48 Diagonalized QP Hamiltonian  \r\n",
+      "T00 ERR ... 2023-9-1 5:22:48 GW calculation took 0.192415445 seconds.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:48 Setup Full triplet hamiltonian \r\n",
+      "T00 ERR ... 2023-9-1 5:22:48 Davidson Solver using 2 threads.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:48 Tolerance : 0.0001\r\n",
+      "T00 ERR ... 2023-9-1 5:22:48 DPR Correction\r\n",
+      "T00 ERR ... 2023-9-1 5:22:48 Matrix size : 120x120\r\n",
+      "T00 ERR ... 2023-9-1 5:22:48 iter\tSearch Space\tNorm\r\n",
+      "T00 ERR ... 2023-9-1 5:22:48    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:22:48    1           35 \t 1.41e-02 \t  0.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:22:48    2           50 \t 8.59e-04 \t 10.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:22:48    3           62 \t 2.81e-05 \t 100.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:22:48 Davidson converged after 3 iterations.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:48-----------------------------------\r\n",
+      "T00 ERR ... 2023-9-1 5:22:48- Davidson ran for 0.011768015secs.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:48-----------------------------------\r\n",
+      "T00 ERR ... 2023-9-1 5:22:48 Solved BSE for triplets \r\n",
       "T00 ERR ...   ====== triplet energies (eV) ====== \r\n",
       "T00 ERR ...   T =    1 Omega = +11.590627550521 eV  lamdba = +106.98 nm <FT> = +22.7905 <K_d> = -11.2000\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =    2 Omega = +11.768399831500 eV  lamdba = +105.37 nm <FT> = +22.9506 <K_d> = -11.1822\r\n",
+      "T00 ERR ...   T =    2 Omega = +11.768399831501 eV  lamdba = +105.37 nm <FT> = +22.9506 <K_d> = -11.1822\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =    3 Omega = +11.826923914522 eV  lamdba = +104.85 nm <FT> = +22.4823 <K_d> = -10.6554\r\n",
       "T00 ERR ...    \r\n",
@@ -16175,43 +16175,43 @@
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =    7 Omega = +13.943140574725 eV  lamdba = +88.93 nm <FT> = +22.3951 <K_d> = -8.4520\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =    8 Omega = +14.129689426817 eV  lamdba = +87.76 nm <FT> = +22.7314 <K_d> = -8.6017\r\n",
+      "T00 ERR ...   T =    8 Omega = +14.129689426818 eV  lamdba = +87.76 nm <FT> = +22.7314 <K_d> = -8.6017\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+1    : 72.0%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =    9 Omega = +14.226327654069 eV  lamdba = +87.16 nm <FT> = +22.8418 <K_d> = -8.6155\r\n",
+      "T00 ERR ...   T =    9 Omega = +14.226327654070 eV  lamdba = +87.16 nm <FT> = +22.8418 <K_d> = -8.6155\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   10 Omega = +14.374586671073 eV  lamdba = +86.26 nm <FT> = +22.8659 <K_d> = -8.4913\r\n",
+      "T00 ERR ...   T =   10 Omega = +14.374586671074 eV  lamdba = +86.26 nm <FT> = +22.8659 <K_d> = -8.4913\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+2    : 56.2%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ... 2023-8-25 5:24:59 Setup Full singlet hamiltonian \r\n",
-      "T00 ERR ... 2023-8-25 5:24:59 Davidson Solver using 2 threads.\r\n",
-      "T00 ERR ... 2023-8-25 5:24:59 Tolerance : 0.0001\r\n",
-      "T00 ERR ... 2023-8-25 5:24:59 DPR Correction\r\n",
-      "T00 ERR ... 2023-8-25 5:24:59 Matrix size : 120x120\r\n",
-      "T00 ERR ... 2023-8-25 5:24:59 iter\tSearch Space\tNorm\r\n",
-      "T00 ERR ... 2023-8-25 5:24:59    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:24:59    1           35 \t 1.29e-02 \t  0.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:24:59    2           50 \t 9.32e-04 \t 40.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:24:59    3           61 \t 3.38e-05 \t 100.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:24:59 Davidson converged after 3 iterations.\r\n",
-      "T00 ERR ... 2023-8-25 5:24:59-----------------------------------\r\n",
-      "T00 ERR ... 2023-8-25 5:24:59- Davidson ran for 0.012830412secs.\r\n",
-      "T00 ERR ... 2023-8-25 5:24:59-----------------------------------\r\n",
-      "T00 ERR ... 2023-8-25 5:24:59 Solved BSE for singlets \r\n",
+      "T00 ERR ... 2023-9-1 5:22:48 Setup Full singlet hamiltonian \r\n",
+      "T00 ERR ... 2023-9-1 5:22:48 Davidson Solver using 2 threads.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:48 Tolerance : 0.0001\r\n",
+      "T00 ERR ... 2023-9-1 5:22:48 DPR Correction\r\n",
+      "T00 ERR ... 2023-9-1 5:22:48 Matrix size : 120x120\r\n",
+      "T00 ERR ... 2023-9-1 5:22:48 iter\tSearch Space\tNorm\r\n",
+      "T00 ERR ... 2023-9-1 5:22:48    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:22:48    1           35 \t 1.29e-02 \t  0.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:22:48    2           50 \t 9.32e-04 \t 40.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:22:48    3           61 \t 3.38e-05 \t 100.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:22:48 Davidson converged after 3 iterations.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:48-----------------------------------\r\n",
+      "T00 ERR ... 2023-9-1 5:22:48- Davidson ran for 0.017130722secs.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:48-----------------------------------\r\n",
+      "T00 ERR ... 2023-9-1 5:22:48 Solved BSE for singlets \r\n",
       "T00 ERR ...   ====== singlet energies (eV) ====== \r\n",
       "T00 ERR ...   S =    1 Omega = +13.838611776691 eV  lamdba = +89.60 nm <FT> = +21.2209 <K_x> = +0.9777 <K_d> = -8.3599\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.5301 dy = -0.4093 dz = +0.3396 |d|^2 = +0.5639 f = +0.1912\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+0    : 98.7%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    2 Omega = +13.899998164264 eV  lamdba = +89.21 nm <FT> = +21.2940 <K_x> = +1.0288 <K_d> = -8.4228\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1901 dy = -0.6257 dz = -0.4731 |d|^2 = +0.6515 f = +0.2219\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1901 dy = +0.6257 dz = +0.4731 |d|^2 = +0.6515 f = +0.2219\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+0    : 97.0%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    3 Omega = +13.966194038942 eV  lamdba = +88.79 nm <FT> = +21.3573 <K_x> = +1.1858 <K_d> = -8.5769\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.6224 dy = -0.3187 dz = +0.6421 |d|^2 = +0.9012 f = +0.3084\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.6224 dy = +0.3187 dz = -0.6421 |d|^2 = +0.9012 f = +0.3084\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+0    : 97.5%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =    4 Omega = +14.551205121970 eV  lamdba = +85.22 nm <FT> = +22.7164 <K_x> = +0.3386 <K_d> = -8.5038\r\n",
+      "T00 ERR ...   S =    4 Omega = +14.551205121971 eV  lamdba = +85.22 nm <FT> = +22.7164 <K_x> = +0.3386 <K_d> = -8.5038\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1703 dy = +0.0701 dz = -0.0440 |d|^2 = +0.0359 f = +0.0128\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+1    : 77.0%\r\n",
       "T00 ERR ... \r\n",
@@ -16237,42 +16237,42 @@
       "T00 ERR ...   S =   10 Omega = +16.031813694298 eV  lamdba = +77.35 nm <FT> = +23.2251 <K_x> = +2.2797 <K_d> = -9.4730\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.4406 dy = +1.0815 dz = +0.8264 |d|^2 = +2.0466 f = +0.8038\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:24:59 BSE calculation took 0.030606204 seconds.\r\n",
-      "T00 ERR ... 2023-8-25 5:24:59 GWBSE calculation finished \r\n",
+      "T00 ERR ... 2023-9-1 5:22:48 BSE calculation took 0.032507041 seconds.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:48 GWBSE calculation finished \r\n",
       "T00 ERR ... Next State is: s1\r\n",
-      "T00 ERR ... 2023-8-25 5:24:59 Evaluating polarregion 1\r\n",
-      "T00 ERR ... 2023-8-25 5:24:59 Evaluating interaction between polarregion 1 and qmregion 0\r\n",
+      "T00 ERR ... 2023-9-1 5:22:48 Evaluating polarregion 1\r\n",
+      "T00 ERR ... 2023-9-1 5:22:48 Evaluating interaction between polarregion 1 and qmregion 0\r\n",
       "T00 ERR ... Next State is: s1\r\n",
-      "T00 ERR ... 2023-8-25 5:25:0 Evaluating interaction between polarregion 1 and staticregion 2\r\n",
-      "T00 ERR ... 2023-8-25 5:25:0 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n",
-      "T00 ERR ... 2023-8-25 5:25:0 CG: #iterations: 2, estimated error: 2.73665623666e-05\r\n",
+      "T00 ERR ... 2023-9-1 5:22:49 Evaluating interaction between polarregion 1 and staticregion 2\r\n",
+      "T00 ERR ... 2023-9-1 5:22:49 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:49 CG: #iterations: 2, estimated error: 2.73665623748e-05\r\n",
       "T00 ERR ...   Total static energy [hrt]= 0.0009102654542\r\n",
       "T00 ERR ...   Total polar energy [hrt]= 0.0008124374894\r\n",
       "T00 ERR ...  Total energy [hrt]= 0.001722702944\r\n",
-      "T00 ERR ... 2023-8-25 5:25:0 Evaluating staticregion 2\r\n",
-      "T00 ERR ... 2023-8-25 5:25:0 Writing checkpoint to checkpoint_iter_8.hdf5\r\n",
-      "T00 ERR ...  Region:qmregion 0 is not converged deltaE=6.418497946e-06 RMS Dmat=0.000301043846 MaxDmat=0.001733243491\r\n",
-      "T00 ERR ... 2023-8-25 5:25:0 Region:polarregion 1 is converged deltaE=3.112542538e-06\r\n",
-      "T00 ERR ... 2023-8-25 5:25:0 --Total Energy all regions -39.72068217\r\n",
-      "T00 ERR ... 2023-8-25 5:25:0 --Inter Region SCF Iteration 9 of 50\r\n",
-      "T00 ERR ... 2023-8-25 5:25:0 Evaluating qmregion 0\r\n",
-      "T00 ERR ... 2023-8-25 5:25:0 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
-      "T00 ERR ... 2023-8-25 5:25:0 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
+      "T00 ERR ... 2023-9-1 5:22:49 Evaluating staticregion 2\r\n",
+      "T00 ERR ... 2023-9-1 5:22:49 Writing checkpoint to checkpoint_iter_8.hdf5\r\n",
+      "T00 ERR ...  Region:qmregion 0 is not converged deltaE=6.418497996e-06 RMS Dmat=0.0003010438461 MaxDmat=0.001733243491\r\n",
+      "T00 ERR ... 2023-9-1 5:22:49 Region:polarregion 1 is converged deltaE=3.112542539e-06\r\n",
+      "T00 ERR ... 2023-9-1 5:22:49 --Total Energy all regions -39.72068217\r\n",
+      "T00 ERR ... 2023-9-1 5:22:49 --Inter Region SCF Iteration 9 of 50\r\n",
+      "T00 ERR ... 2023-9-1 5:22:49 Evaluating qmregion 0\r\n",
+      "T00 ERR ... 2023-9-1 5:22:49 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
+      "T00 ERR ... 2023-9-1 5:22:49 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
       "T00 ERR ... Running DFT calculation\r\n",
-      "T00 ERR ... 2023-8-25 5:25:0 Using 2 threads\r\n",
-      "T00 ERR ... 2023-8-25 5:25:0 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2023-9-1 5:22:49 Using 2 threads\r\n",
+      "T00 ERR ... 2023-9-1 5:22:49 Using native Eigen implementation, no BLAS overload \r\n",
       "T00 ERR ...  Molecule Coordinates [A] \r\n",
       "T00 ERR ...   C   +30.3000 +1.2704 +5.5205\r\n",
       "T00 ERR ...   H   +31.2392 +1.4802 +6.0301\r\n",
       "T00 ERR ...   H   +30.4910 +0.6554 +4.6433\r\n",
       "T00 ERR ...   H   +29.8500 +2.2100 +5.2100\r\n",
       "T00 ERR ...   H   +29.6200 +0.7500 +6.2000\r\n",
-      "T00 ERR ... 2023-8-25 5:25:0 Loaded DFT Basis Set 3-21G with 17 functions\r\n",
-      "T00 ERR ... 2023-8-25 5:25:0 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
-      "T00 ERR ... 2023-8-25 5:25:0 Total number of electrons: 10\r\n",
-      "T00 ERR ... 2023-8-25 5:25:0 Smallest value of AOOverlap matrix is 0.03364074275\r\n",
-      "T00 ERR ... 2023-8-25 5:25:0 Removed 0 basisfunction from inverse overlap matrix\r\n",
-      "T00 ERR ... 2023-8-25 5:25:0 Convergence Options:\r\n",
+      "T00 ERR ... 2023-9-1 5:22:49 Loaded DFT Basis Set 3-21G with 17 functions\r\n",
+      "T00 ERR ... 2023-9-1 5:22:49 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
+      "T00 ERR ... 2023-9-1 5:22:49 Total number of electrons: 10\r\n",
+      "T00 ERR ... 2023-9-1 5:22:49 Smallest value of AOOverlap matrix is 0.03364074275\r\n",
+      "T00 ERR ... 2023-9-1 5:22:49 Removed 0 basisfunction from inverse overlap matrix\r\n",
+      "T00 ERR ... 2023-9-1 5:22:49 Convergence Options:\r\n",
       "T00 ERR ... \t\t Delta E [Ha]: 1e-07\r\n",
       "T00 ERR ... \t\t DIIS max error: 1e-07\r\n",
       "T00 ERR ... \t\t DIIS histlength: 20\r\n",
@@ -16282,10 +16282,10 @@
       "T00 ERR ... \t\t Levelshift[Ha]: 0\r\n",
       "T00 ERR ... \t\t Levelshift end: 0.2\r\n",
       "T00 ERR ... \t\t Mixing Parameter alpha: 0.7\r\n",
-      "T00 ERR ... 2023-8-25 5:25:0 Setup invariant parts of Electron Repulsion integrals \r\n",
-      "T00 ERR ... 2023-8-25 5:25:0 Constructed independent particle hamiltonian \r\n",
-      "T00 ERR ... 2023-8-25 5:25:0 Nuclear Repulsion Energy is 13.4434088\r\n",
-      "T00 ERR ... 2023-8-25 5:25:0 1350 External sites\r\n",
+      "T00 ERR ... 2023-9-1 5:22:49 Setup invariant parts of Electron Repulsion integrals \r\n",
+      "T00 ERR ... 2023-9-1 5:22:49 Constructed independent particle hamiltonian \r\n",
+      "T00 ERR ... 2023-9-1 5:22:49 Nuclear Repulsion Energy is 13.4434088\r\n",
+      "T00 ERR ... 2023-9-1 5:22:49 1350 External sites\r\n",
       "T00 ERR ...  Name      Coordinates[a0]     charge[e]         dipole[e*a0]    \r\n",
       "T00 ERR ...   C   +63.8902 +7.9543 +11.0171   -0.3282   +0.0090 +0.0011 -0.0060\r\n",
       "T00 ERR ...   H   +62.3892 +6.5470 +10.9796   +0.0824   +0.0094 +0.0029 -0.0001\r\n",
@@ -16339,78 +16339,78 @@
       "T00 ERR ...   H   +63.3627 +17.1020 +18.3492   +0.0819   -0.0014 -0.0005 +0.0014\r\n",
       "T00 ERR ...               ... (1300 sites not displayed)\r\n",
       "\r\n",
-      "T00 ERR ... 2023-8-25 5:25:0 Filled DFT external multipole potential matrix\r\n",
-      "T00 ERR ... 2023-8-25 5:25:0 Nuclei-external site interaction energy 0.0204347161\r\n",
-      "T00 ERR ... 2023-8-25 5:25:0 Using hybrid functional with alpha=0.25\r\n",
-      "T00 ERR ... 2023-8-25 5:25:0 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
-      "T00 ERR ... 2023-8-25 5:25:0 Setup Initial Guess using: atom\r\n",
-      "T00 ERR ... 2023-8-25 5:25:0 Calculating atom density for Cadding at \r\n",
+      "T00 ERR ... 2023-9-1 5:22:49 Filled DFT external multipole potential matrix\r\n",
+      "T00 ERR ... 2023-9-1 5:22:49 Nuclei-external site interaction energy 0.0204347161\r\n",
+      "T00 ERR ... 2023-9-1 5:22:49 Using hybrid functional with alpha=0.25\r\n",
+      "T00 ERR ... 2023-9-1 5:22:49 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
+      "T00 ERR ... 2023-9-1 5:22:49 Setup Initial Guess using: atom\r\n",
+      "T00 ERR ... 2023-9-1 5:22:49 Calculating atom density for Cadding at \r\n",
       " position\r\n",
       "\r\n",
-      "T00 ERR ... 2023-8-25 5:25:1 Calculating atom density for Hadding at \r\n",
+      "T00 ERR ... 2023-9-1 5:22:50 Calculating atom density for Hadding at \r\n",
       " position\r\n",
       "\r\n",
-      "T00 ERR ... 2023-8-25 5:25:1 STARTING SCF cycle\r\n",
+      "T00 ERR ... 2023-9-1 5:22:50 STARTING SCF cycle\r\n",
       "T00 ERR ...  --------------------------------------------------------------------------\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:25:1 Iteration 1 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:25:2 Total Energy -40.145662034\r\n",
-      "T00 ERR ... 2023-8-25 5:25:2 DIIs error 0.219656569436\r\n",
-      "T00 ERR ... 2023-8-25 5:25:2 Delta Etot 0\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:25:2 Iteration 2 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:25:2 Total Energy -40.1815804354\r\n",
-      "T00 ERR ... 2023-8-25 5:25:2 DIIs error 0.128764126108\r\n",
-      "T00 ERR ... 2023-8-25 5:25:2 Delta Etot -0.035918401391\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:25:2 Iteration 3 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:25:2 Total Energy -40.1980546609\r\n",
-      "T00 ERR ... 2023-8-25 5:25:2 DIIs error 0.0793380627148\r\n",
-      "T00 ERR ... 2023-8-25 5:25:2 Delta Etot -0.0164742255418\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:25:2 Iteration 4 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:25:2 Total Energy -40.2287153768\r\n",
-      "T00 ERR ... 2023-8-25 5:25:2 DIIs error 0.0296186506909\r\n",
-      "T00 ERR ... 2023-8-25 5:25:2 Delta Etot -0.0306607158465\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:25:2 Iteration 5 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:25:2 Total Energy -40.2286074947\r\n",
-      "T00 ERR ... 2023-8-25 5:25:2 DIIs error 0.0311986969051\r\n",
-      "T00 ERR ... 2023-8-25 5:25:2 Delta Etot 0.000107882067475\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:25:2 Iteration 6 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:25:2 Total Energy -40.2309588254\r\n",
-      "T00 ERR ... 2023-8-25 5:25:2 DIIs error 0.000318947444496\r\n",
-      "T00 ERR ... 2023-8-25 5:25:2 Delta Etot -0.00235133068769\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:25:2 Iteration 7 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:25:2 Total Energy -40.2309590803\r\n",
-      "T00 ERR ... 2023-8-25 5:25:2 DIIs error 2.04315894491e-05\r\n",
-      "T00 ERR ... 2023-8-25 5:25:2 Delta Etot -2.54895965668e-07\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:25:2 Iteration 8 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:25:2 Total Energy -40.2309590805\r\n",
-      "T00 ERR ... 2023-8-25 5:25:2 DIIs error 1.08205769647e-05\r\n",
-      "T00 ERR ... 2023-8-25 5:25:2 Delta Etot -2.43105091613e-10\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:25:2 Iteration 9 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:25:3 Total Energy -40.2309590809\r\n",
-      "T00 ERR ... 2023-8-25 5:25:3 DIIs error 3.49759918426e-06\r\n",
-      "T00 ERR ... 2023-8-25 5:25:3 Delta Etot -3.88894250136e-10\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:25:3 Iteration 10 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:25:3 Total Energy -40.2309590809\r\n",
-      "T00 ERR ... 2023-8-25 5:25:3 DIIs error 9.09315422024e-07\r\n",
-      "T00 ERR ... 2023-8-25 5:25:3 Delta Etot -4.52047288491e-11\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:25:3 Iteration 11 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:25:3 Total Energy -40.230959081\r\n",
-      "T00 ERR ... 2023-8-25 5:25:3 DIIs error 1.36305438198e-09\r\n",
-      "T00 ERR ... 2023-8-25 5:25:3 Delta Etot -3.01270119962e-12\r\n",
-      "T00 ERR ... 2023-8-25 5:25:3 Total Energy has converged to -3.0127012e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36305438e-09\r\n",
-      "T00 ERR ... 2023-8-25 5:25:3 Final Single Point Energy -40.230959081 Ha\r\n",
-      "T00 ERR ... 2023-8-25 5:25:3 Final Local Exc contribution -5.18429663115 Ha\r\n",
-      "T00 ERR ... 2023-8-25 5:25:3 Final Non Local Ex contribution -1.63926628975 Ha\r\n",
+      "T00 ERR ... 2023-9-1 5:22:50 Iteration 1 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:50 Total Energy -40.145662034\r\n",
+      "T00 ERR ... 2023-9-1 5:22:50 DIIs error 0.219656569436\r\n",
+      "T00 ERR ... 2023-9-1 5:22:50 Delta Etot 0\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:50 Iteration 2 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:50 Total Energy -40.1815804354\r\n",
+      "T00 ERR ... 2023-9-1 5:22:50 DIIs error 0.128764126108\r\n",
+      "T00 ERR ... 2023-9-1 5:22:50 Delta Etot -0.035918401391\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:50 Iteration 3 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:50 Total Energy -40.1980546609\r\n",
+      "T00 ERR ... 2023-9-1 5:22:50 DIIs error 0.0793380627148\r\n",
+      "T00 ERR ... 2023-9-1 5:22:50 Delta Etot -0.0164742255419\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:50 Iteration 4 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:51 Total Energy -40.2287153768\r\n",
+      "T00 ERR ... 2023-9-1 5:22:51 DIIs error 0.0296186506909\r\n",
+      "T00 ERR ... 2023-9-1 5:22:51 Delta Etot -0.0306607158465\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:51 Iteration 5 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:51 Total Energy -40.2286074947\r\n",
+      "T00 ERR ... 2023-9-1 5:22:51 DIIs error 0.0311986969051\r\n",
+      "T00 ERR ... 2023-9-1 5:22:51 Delta Etot 0.000107882067411\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:51 Iteration 6 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:51 Total Energy -40.2309588254\r\n",
+      "T00 ERR ... 2023-9-1 5:22:51 DIIs error 0.000318947444464\r\n",
+      "T00 ERR ... 2023-9-1 5:22:51 Delta Etot -0.00235133068763\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:51 Iteration 7 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:51 Total Energy -40.2309590803\r\n",
+      "T00 ERR ... 2023-9-1 5:22:51 DIIs error 2.04315895085e-05\r\n",
+      "T00 ERR ... 2023-9-1 5:22:51 Delta Etot -2.5489591593e-07\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:51 Iteration 8 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:51 Total Energy -40.2309590805\r\n",
+      "T00 ERR ... 2023-9-1 5:22:51 DIIs error 1.08205770218e-05\r\n",
+      "T00 ERR ... 2023-9-1 5:22:51 Delta Etot -2.43076669904e-10\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:51 Iteration 9 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:51 Total Energy -40.2309590809\r\n",
+      "T00 ERR ... 2023-9-1 5:22:51 DIIs error 3.49759930662e-06\r\n",
+      "T00 ERR ... 2023-9-1 5:22:51 Delta Etot -3.88915566418e-10\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:51 Iteration 10 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:51 Total Energy -40.2309590809\r\n",
+      "T00 ERR ... 2023-9-1 5:22:51 DIIs error 9.09315477537e-07\r\n",
+      "T00 ERR ... 2023-9-1 5:22:51 Delta Etot -4.52473614132e-11\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:51 Iteration 11 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:51 Total Energy -40.230959081\r\n",
+      "T00 ERR ... 2023-9-1 5:22:51 DIIs error 1.36306170149e-09\r\n",
+      "T00 ERR ... 2023-9-1 5:22:51 Delta Etot -3.01980662698e-12\r\n",
+      "T00 ERR ... 2023-9-1 5:22:51 Total Energy has converged to -3.01980663e-12[Ha] after 11 iterations. DIIS error is converged up to 1.3630617e-09\r\n",
+      "T00 ERR ... 2023-9-1 5:22:51 Final Single Point Energy -40.230959081 Ha\r\n",
+      "T00 ERR ... 2023-9-1 5:22:51 Final Local Exc contribution -5.18429663115 Ha\r\n",
+      "T00 ERR ... 2023-9-1 5:22:51 Final Non Local Ex contribution -1.63926628975 Ha\r\n",
       "T00 ERR ...   Orbital energies: \r\n",
       "T00 ERR ...   index occupation energy(Hartree) \r\n",
       "T00 ERR ...      0      2   -10.1479486478\r\n",
@@ -16430,17 +16430,17 @@
       "T00 ERR ...     14      0   +1.0904231683\r\n",
       "T00 ERR ...     15      0   +1.0921195357\r\n",
       "T00 ERR ...     16      0   +1.7121078357\r\n",
-      "T00 ERR ... 2023-8-25 5:25:3 Electric Dipole is[e*bohr]:\r\n",
+      "T00 ERR ... 2023-9-1 5:22:51 Electric Dipole is[e*bohr]:\r\n",
       "\t\t dx=0.0193606710084\r\n",
       "\t\t dy=0.0353547140009\r\n",
-      "\t\t dz=-0.0142953891773\r\n",
+      "\t\t dz=-0.0142953891774\r\n",
       "T00 ERR ... Writing result to temp.orb\r\n",
-      "T00 ERR ... 2023-8-25 5:25:3 DFT calculation took 2.781872986 seconds.\r\n",
-      "T00 ERR ... 2023-8-25 5:25:3 RPA level range [0:16]\r\n",
-      "T00 ERR ... 2023-8-25 5:25:3 GW  level range [0:16]\r\n",
-      "T00 ERR ... 2023-8-25 5:25:3 BSE level range occ[0:4]  virt[5:16]\r\n",
+      "T00 ERR ... 2023-9-1 5:22:51 DFT calculation took 2.637151359 seconds.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:51 RPA level range [0:16]\r\n",
+      "T00 ERR ... 2023-9-1 5:22:51 GW  level range [0:16]\r\n",
+      "T00 ERR ... 2023-9-1 5:22:51 BSE level range occ[0:4]  virt[5:16]\r\n",
       "T00 ERR ...  BSE type: full\r\n",
-      "T00 ERR ... 2023-8-25 5:25:3 BSE Hamiltonian has size 120x120\r\n",
+      "T00 ERR ... 2023-9-1 5:22:51 BSE Hamiltonian has size 120x120\r\n",
       "T00 ERR ...  BSE without Hqp offdiagonal elements\r\n",
       "T00 ERR ...  Running GW as: G0W0\r\n",
       "T00 ERR ...  qp_sc_limit [Hartree]: 1e-05\r\n",
@@ -16455,26 +16455,26 @@
       "T00 ERR ...  QP solver: grid\r\n",
       "T00 ERR ...  QP grid steps: 1001\r\n",
       "T00 ERR ...  QP grid spacing: 0.001\r\n",
-      "T00 ERR ... 2023-8-25 5:25:3 Using 2 threads\r\n",
-      "T00 ERR ... 2023-8-25 5:25:3 Using native Eigen implementation, no BLAS overload \r\n",
-      "T00 ERR ... 2023-8-25 5:25:3 Molecule Coordinates [A] \r\n",
+      "T00 ERR ... 2023-9-1 5:22:51 Using 2 threads\r\n",
+      "T00 ERR ... 2023-9-1 5:22:51 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2023-9-1 5:22:51 Molecule Coordinates [A] \r\n",
       "T00 ERR ...     0    C   30.3000 1.2704 5.5205\r\n",
       "T00 ERR ...     1    H   31.2392 1.4802 6.0301\r\n",
       "T00 ERR ...     2    H   30.4910 0.6554 4.6433\r\n",
       "T00 ERR ...     3    H   29.8500 2.2100 5.2100\r\n",
       "T00 ERR ...     4    H   29.6200 0.7500 6.2000\r\n",
-      "T00 ERR ... 2023-8-25 5:25:3 DFT data was created by xtp\r\n",
-      "T00 ERR ... 2023-8-25 5:25:3 Loaded DFT Basis Set 3-21G\r\n",
-      "T00 ERR ... 2023-8-25 5:25:3 Filled DFT Basis of size 17\r\n",
-      "T00 ERR ... 2023-8-25 5:25:3 Loaded Auxbasis Set aux-def2-svp\r\n",
-      "T00 ERR ... 2023-8-25 5:25:3 Filled Auxbasis of size 104\r\n",
-      "T00 ERR ... 2023-8-25 5:25:3 Calculating Mmn_beta (3-center-repulsion x orbitals)  \r\n",
-      "T00 ERR ... 2023-8-25 5:25:3 Calculated Mmn_beta (3-center-repulsion x orbitals)  \r\n",
-      "T00 ERR ... 2023-8-25 5:25:3 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH\r\n",
-      "T00 ERR ... 2023-8-25 5:25:3 Set hybrid exchange factor: 0.25\r\n",
-      "T00 ERR ... 2023-8-25 5:25:3 Calculated exchange-correlation expectation values \r\n",
-      "T00 ERR ... 2023-8-25 5:25:3 Calculated Hartree exchange contribution\r\n",
-      "T00 ERR ... 2023-8-25 5:25:3 Scissor shifting DFT energies by: 0 Hrt\r\n",
+      "T00 ERR ... 2023-9-1 5:22:51 DFT data was created by xtp\r\n",
+      "T00 ERR ... 2023-9-1 5:22:51 Loaded DFT Basis Set 3-21G\r\n",
+      "T00 ERR ... 2023-9-1 5:22:51 Filled DFT Basis of size 17\r\n",
+      "T00 ERR ... 2023-9-1 5:22:51 Loaded Auxbasis Set aux-def2-svp\r\n",
+      "T00 ERR ... 2023-9-1 5:22:51 Filled Auxbasis of size 104\r\n",
+      "T00 ERR ... 2023-9-1 5:22:51 Calculating Mmn_beta (3-center-repulsion x orbitals)  \r\n",
+      "T00 ERR ... 2023-9-1 5:22:51 Calculated Mmn_beta (3-center-repulsion x orbitals)  \r\n",
+      "T00 ERR ... 2023-9-1 5:22:51 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH\r\n",
+      "T00 ERR ... 2023-9-1 5:22:52 Set hybrid exchange factor: 0.25\r\n",
+      "T00 ERR ... 2023-9-1 5:22:52 Calculated exchange-correlation expectation values \r\n",
+      "T00 ERR ... 2023-9-1 5:22:52 Calculated Hartree exchange contribution\r\n",
+      "T00 ERR ... 2023-9-1 5:22:52 Scissor shifting DFT energies by: 0 Hrt\r\n",
       "T00 ERR ...   ====== Perturbative quasiparticle energies (Hartree) ====== \r\n",
       "T00 ERR ...    DeltaHLGap = +0.215514 Hartree\r\n",
       "T00 ERR ...   Level =    0 DFT = -10.1479 VXC = -1.7031 S-X = -2.6689 S-C = +0.5631 GWA = -10.5506\r\n",
@@ -16494,8 +16494,8 @@
       "T00 ERR ...   Level =   14 DFT = +1.0904 VXC = -0.3953 S-X = -0.1271 S-C = -0.1730 GWA = +1.1857\r\n",
       "T00 ERR ...   Level =   15 DFT = +1.0921 VXC = -0.3946 S-X = -0.1268 S-C = -0.1726 GWA = +1.1873\r\n",
       "T00 ERR ...   Level =   16 DFT = +1.7121 VXC = -0.3559 S-X = -0.1045 S-C = -0.0297 GWA = +1.9338\r\n",
-      "T00 ERR ... 2023-8-25 5:25:3 Calculated offdiagonal part of Sigma  \r\n",
-      "T00 ERR ... 2023-8-25 5:25:3 Full quasiparticle Hamiltonian  \r\n",
+      "T00 ERR ... 2023-9-1 5:22:52 Calculated offdiagonal part of Sigma  \r\n",
+      "T00 ERR ... 2023-9-1 5:22:52 Full quasiparticle Hamiltonian  \r\n",
       "T00 ERR ...   ====== Diagonalized quasiparticle energies (Hartree) ====== \r\n",
       "T00 ERR ...   Level =    0 PQP = -10.550598 DQP = -10.550784 \r\n",
       "T00 ERR ...   Level =    1 PQP = -0.824112 DQP = -0.824557 \r\n",
@@ -16514,23 +16514,23 @@
       "T00 ERR ...   Level =   14 PQP = +1.185716 DQP = +1.191519 \r\n",
       "T00 ERR ...   Level =   15 PQP = +1.187304 DQP = +1.289811 \r\n",
       "T00 ERR ...   Level =   16 PQP = +1.933788 DQP = +1.947619 \r\n",
-      "T00 ERR ... 2023-8-25 5:25:3 Diagonalized QP Hamiltonian  \r\n",
-      "T00 ERR ... 2023-8-25 5:25:3 GW calculation took 0.202864763 seconds.\r\n",
-      "T00 ERR ... 2023-8-25 5:25:3 Setup Full triplet hamiltonian \r\n",
-      "T00 ERR ... 2023-8-25 5:25:3 Davidson Solver using 2 threads.\r\n",
-      "T00 ERR ... 2023-8-25 5:25:3 Tolerance : 0.0001\r\n",
-      "T00 ERR ... 2023-8-25 5:25:3 DPR Correction\r\n",
-      "T00 ERR ... 2023-8-25 5:25:3 Matrix size : 120x120\r\n",
-      "T00 ERR ... 2023-8-25 5:25:3 iter\tSearch Space\tNorm\r\n",
-      "T00 ERR ... 2023-8-25 5:25:3    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:25:3    1           35 \t 1.41e-02 \t  0.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:25:3    2           50 \t 8.59e-04 \t 10.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:25:3    3           62 \t 2.81e-05 \t 100.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:25:3 Davidson converged after 3 iterations.\r\n",
-      "T00 ERR ... 2023-8-25 5:25:3-----------------------------------\r\n",
-      "T00 ERR ... 2023-8-25 5:25:3- Davidson ran for 0.011777283secs.\r\n",
-      "T00 ERR ... 2023-8-25 5:25:3-----------------------------------\r\n",
-      "T00 ERR ... 2023-8-25 5:25:3 Solved BSE for triplets \r\n",
+      "T00 ERR ... 2023-9-1 5:22:52 Diagonalized QP Hamiltonian  \r\n",
+      "T00 ERR ... 2023-9-1 5:22:52 GW calculation took 0.190912143 seconds.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:52 Setup Full triplet hamiltonian \r\n",
+      "T00 ERR ... 2023-9-1 5:22:52 Davidson Solver using 2 threads.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:52 Tolerance : 0.0001\r\n",
+      "T00 ERR ... 2023-9-1 5:22:52 DPR Correction\r\n",
+      "T00 ERR ... 2023-9-1 5:22:52 Matrix size : 120x120\r\n",
+      "T00 ERR ... 2023-9-1 5:22:52 iter\tSearch Space\tNorm\r\n",
+      "T00 ERR ... 2023-9-1 5:22:52    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:22:52    1           35 \t 1.41e-02 \t  0.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:22:52    2           50 \t 8.59e-04 \t 10.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:22:52    3           62 \t 2.81e-05 \t 100.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:22:52 Davidson converged after 3 iterations.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:52-----------------------------------\r\n",
+      "T00 ERR ... 2023-9-1 5:22:52- Davidson ran for 0.01580502secs.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:52-----------------------------------\r\n",
+      "T00 ERR ... 2023-9-1 5:22:52 Solved BSE for triplets \r\n",
       "T00 ERR ...   ====== triplet energies (eV) ====== \r\n",
       "T00 ERR ...   T =    1 Omega = +11.590450210928 eV  lamdba = +106.98 nm <FT> = +22.7900 <K_d> = -11.1996\r\n",
       "T00 ERR ...    \r\n",
@@ -16538,7 +16538,7 @@
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =    3 Omega = +11.827074595569 eV  lamdba = +104.84 nm <FT> = +22.4832 <K_d> = -10.6561\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =    4 Omega = +11.875195227654 eV  lamdba = +104.42 nm <FT> = +22.4500 <K_d> = -10.5748\r\n",
+      "T00 ERR ...   T =    4 Omega = +11.875195227655 eV  lamdba = +104.42 nm <FT> = +22.4500 <K_d> = -10.5748\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =    5 Omega = +13.656657594868 eV  lamdba = +90.80 nm <FT> = +22.2470 <K_d> = -8.5903\r\n",
       "T00 ERR ...    \r\n",
@@ -16546,7 +16546,7 @@
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =    7 Omega = +13.943259371057 eV  lamdba = +88.93 nm <FT> = +22.3952 <K_d> = -8.4520\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =    8 Omega = +14.129640172460 eV  lamdba = +87.76 nm <FT> = +22.7313 <K_d> = -8.6017\r\n",
+      "T00 ERR ...   T =    8 Omega = +14.129640172461 eV  lamdba = +87.76 nm <FT> = +22.7313 <K_d> = -8.6017\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+1    : 72.0%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =    9 Omega = +14.226372414743 eV  lamdba = +87.16 nm <FT> = +22.8418 <K_d> = -8.6154\r\n",
@@ -16554,51 +16554,51 @@
       "T00 ERR ...   T =   10 Omega = +14.374676546668 eV  lamdba = +86.26 nm <FT> = +22.8660 <K_d> = -8.4913\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+2    : 56.1%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ... 2023-8-25 5:25:3 Setup Full singlet hamiltonian \r\n",
-      "T00 ERR ... 2023-8-25 5:25:3 Davidson Solver using 2 threads.\r\n",
-      "T00 ERR ... 2023-8-25 5:25:3 Tolerance : 0.0001\r\n",
-      "T00 ERR ... 2023-8-25 5:25:3 DPR Correction\r\n",
-      "T00 ERR ... 2023-8-25 5:25:3 Matrix size : 120x120\r\n",
-      "T00 ERR ... 2023-8-25 5:25:3 iter\tSearch Space\tNorm\r\n",
-      "T00 ERR ... 2023-8-25 5:25:3    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:25:3    1           35 \t 1.29e-02 \t  0.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:25:3    2           50 \t 9.32e-04 \t 40.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:25:3    3           61 \t 3.38e-05 \t 100.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:25:3 Davidson converged after 3 iterations.\r\n",
-      "T00 ERR ... 2023-8-25 5:25:3-----------------------------------\r\n",
-      "T00 ERR ... 2023-8-25 5:25:3- Davidson ran for 0.0128356secs.\r\n",
-      "T00 ERR ... 2023-8-25 5:25:3-----------------------------------\r\n",
-      "T00 ERR ... 2023-8-25 5:25:3 Solved BSE for singlets \r\n",
+      "T00 ERR ... 2023-9-1 5:22:52 Setup Full singlet hamiltonian \r\n",
+      "T00 ERR ... 2023-9-1 5:22:52 Davidson Solver using 2 threads.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:52 Tolerance : 0.0001\r\n",
+      "T00 ERR ... 2023-9-1 5:22:52 DPR Correction\r\n",
+      "T00 ERR ... 2023-9-1 5:22:52 Matrix size : 120x120\r\n",
+      "T00 ERR ... 2023-9-1 5:22:52 iter\tSearch Space\tNorm\r\n",
+      "T00 ERR ... 2023-9-1 5:22:52    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:22:52    1           35 \t 1.29e-02 \t  0.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:22:52    2           50 \t 9.32e-04 \t 40.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:22:52    3           61 \t 3.38e-05 \t 100.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:22:52 Davidson converged after 3 iterations.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:52-----------------------------------\r\n",
+      "T00 ERR ... 2023-9-1 5:22:52- Davidson ran for 0.012659016secs.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:52-----------------------------------\r\n",
+      "T00 ERR ... 2023-9-1 5:22:52 Solved BSE for singlets \r\n",
       "T00 ERR ...   ====== singlet energies (eV) ====== \r\n",
       "T00 ERR ...   S =    1 Omega = +13.838549782372 eV  lamdba = +89.60 nm <FT> = +21.2209 <K_x> = +0.9776 <K_d> = -8.3599\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.5302 dy = +0.4089 dz = -0.3397 |d|^2 = +0.5638 f = +0.1911\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.5302 dy = -0.4089 dz = +0.3397 |d|^2 = +0.5638 f = +0.1911\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+0    : 98.7%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    2 Omega = +13.899924493520 eV  lamdba = +89.21 nm <FT> = +21.2939 <K_x> = +1.0287 <K_d> = -8.4227\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1896 dy = +0.6257 dz = +0.4731 |d|^2 = +0.6513 f = +0.2218\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1896 dy = -0.6257 dz = -0.4731 |d|^2 = +0.6513 f = +0.2218\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+0    : 97.0%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =    3 Omega = +13.966211980021 eV  lamdba = +88.79 nm <FT> = +21.3573 <K_x> = +1.1860 <K_d> = -8.5770\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.6224 dy = +0.3190 dz = -0.6421 |d|^2 = +0.9014 f = +0.3084\r\n",
+      "T00 ERR ...   S =    3 Omega = +13.966211980022 eV  lamdba = +88.79 nm <FT> = +21.3573 <K_x> = +1.1860 <K_d> = -8.5770\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.6224 dy = -0.3190 dz = +0.6421 |d|^2 = +0.9014 f = +0.3084\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+0    : 97.5%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    4 Omega = +14.551152045788 eV  lamdba = +85.22 nm <FT> = +22.7162 <K_x> = +0.3387 <K_d> = -8.5038\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1704 dy = -0.0702 dz = +0.0443 |d|^2 = +0.0359 f = +0.0128\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1704 dy = +0.0702 dz = -0.0443 |d|^2 = +0.0359 f = +0.0128\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+1    : 77.0%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    5 Omega = +14.601152862158 eV  lamdba = +84.92 nm <FT> = +22.7822 <K_x> = +0.3232 <K_d> = -8.5043\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0460 dy = -0.1295 dz = -0.2160 |d|^2 = +0.0656 f = +0.0234\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0460 dy = +0.1295 dz = +0.2160 |d|^2 = +0.0656 f = +0.0234\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+1    : 60.6%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    6 Omega = +14.637499005976 eV  lamdba = +84.71 nm <FT> = +22.8481 <K_x> = +0.2777 <K_d> = -8.4883\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1206 dy = +0.0280 dz = -0.0821 |d|^2 = +0.0221 f = +0.0079\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1206 dy = -0.0280 dz = +0.0821 |d|^2 = +0.0221 f = +0.0079\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+2    : 55.6%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    7 Omega = +14.990772476224 eV  lamdba = +82.72 nm <FT> = +22.8543 <K_x> = +0.7066 <K_d> = -8.5701\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0540 dy = -0.0878 dz = -0.0594 |d|^2 = +0.0142 f = +0.0052\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0540 dy = +0.0878 dz = +0.0594 |d|^2 = +0.0142 f = +0.0052\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    8 Omega = +15.014770780725 eV  lamdba = +82.59 nm <FT> = +22.9068 <K_x> = +0.6670 <K_d> = -8.5591\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0179 dy = -0.0439 dz = +0.0304 |d|^2 = +0.0032 f = +0.0012\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0179 dy = +0.0439 dz = -0.0304 |d|^2 = +0.0032 f = +0.0012\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+3    : 70.5%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    9 Omega = +15.998982402875 eV  lamdba = +77.50 nm <FT> = +23.1683 <K_x> = +2.1886 <K_d> = -9.3578\r\n",
@@ -16608,42 +16608,42 @@
       "T00 ERR ...   S =   10 Omega = +16.031811994955 eV  lamdba = +77.35 nm <FT> = +23.2251 <K_x> = +2.2797 <K_d> = -9.4730\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.4409 dy = +1.0818 dz = +0.8258 |d|^2 = +2.0466 f = +0.8039\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:25:3 BSE calculation took 0.02819474 seconds.\r\n",
-      "T00 ERR ... 2023-8-25 5:25:3 GWBSE calculation finished \r\n",
+      "T00 ERR ... 2023-9-1 5:22:52 BSE calculation took 0.032010341 seconds.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:52 GWBSE calculation finished \r\n",
       "T00 ERR ... Next State is: s1\r\n",
-      "T00 ERR ... 2023-8-25 5:25:3 Evaluating polarregion 1\r\n",
-      "T00 ERR ... 2023-8-25 5:25:3 Evaluating interaction between polarregion 1 and qmregion 0\r\n",
+      "T00 ERR ... 2023-9-1 5:22:52 Evaluating polarregion 1\r\n",
+      "T00 ERR ... 2023-9-1 5:22:52 Evaluating interaction between polarregion 1 and qmregion 0\r\n",
       "T00 ERR ... Next State is: s1\r\n",
-      "T00 ERR ... 2023-8-25 5:25:4 Evaluating interaction between polarregion 1 and staticregion 2\r\n",
-      "T00 ERR ... 2023-8-25 5:25:4 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n",
-      "T00 ERR ... 2023-8-25 5:25:4 CG: #iterations: 1, estimated error: 4.81073266792e-05\r\n",
+      "T00 ERR ... 2023-9-1 5:22:52 Evaluating interaction between polarregion 1 and staticregion 2\r\n",
+      "T00 ERR ... 2023-9-1 5:22:52 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:52 CG: #iterations: 1, estimated error: 4.81073267144e-05\r\n",
       "T00 ERR ...   Total static energy [hrt]= 0.0009102654542\r\n",
       "T00 ERR ...   Total polar energy [hrt]= 0.0008138909845\r\n",
       "T00 ERR ...  Total energy [hrt]= 0.001724156439\r\n",
-      "T00 ERR ... 2023-8-25 5:25:4 Evaluating staticregion 2\r\n",
-      "T00 ERR ... 2023-8-25 5:25:4 Writing checkpoint to checkpoint_iter_9.hdf5\r\n",
-      "T00 ERR ...  Region:qmregion 0 is not converged deltaE=3.124694274e-06 RMS Dmat=0.0001436156627 MaxDmat=0.0008267815798\r\n",
-      "T00 ERR ... 2023-8-25 5:25:4 Region:polarregion 1 is converged deltaE=1.453495101e-06\r\n",
-      "T00 ERR ... 2023-8-25 5:25:4 --Total Energy all regions -39.7206776\r\n",
-      "T00 ERR ... 2023-8-25 5:25:4 --Inter Region SCF Iteration 10 of 50\r\n",
-      "T00 ERR ... 2023-8-25 5:25:4 Evaluating qmregion 0\r\n",
-      "T00 ERR ... 2023-8-25 5:25:4 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
-      "T00 ERR ... 2023-8-25 5:25:4 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
+      "T00 ERR ... 2023-9-1 5:22:52 Evaluating staticregion 2\r\n",
+      "T00 ERR ... 2023-9-1 5:22:52 Writing checkpoint to checkpoint_iter_9.hdf5\r\n",
+      "T00 ERR ...  Region:qmregion 0 is not converged deltaE=3.124694267e-06 RMS Dmat=0.0001436156629 MaxDmat=0.0008267815808\r\n",
+      "T00 ERR ... 2023-9-1 5:22:52 Region:polarregion 1 is converged deltaE=1.453495103e-06\r\n",
+      "T00 ERR ... 2023-9-1 5:22:52 --Total Energy all regions -39.7206776\r\n",
+      "T00 ERR ... 2023-9-1 5:22:52 --Inter Region SCF Iteration 10 of 50\r\n",
+      "T00 ERR ... 2023-9-1 5:22:52 Evaluating qmregion 0\r\n",
+      "T00 ERR ... 2023-9-1 5:22:52 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
+      "T00 ERR ... 2023-9-1 5:22:52 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
       "T00 ERR ... Running DFT calculation\r\n",
-      "T00 ERR ... 2023-8-25 5:25:4 Using 2 threads\r\n",
-      "T00 ERR ... 2023-8-25 5:25:4 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2023-9-1 5:22:52 Using 2 threads\r\n",
+      "T00 ERR ... 2023-9-1 5:22:52 Using native Eigen implementation, no BLAS overload \r\n",
       "T00 ERR ...  Molecule Coordinates [A] \r\n",
       "T00 ERR ...   C   +30.3000 +1.2704 +5.5205\r\n",
       "T00 ERR ...   H   +31.2392 +1.4802 +6.0301\r\n",
       "T00 ERR ...   H   +30.4910 +0.6554 +4.6433\r\n",
       "T00 ERR ...   H   +29.8500 +2.2100 +5.2100\r\n",
       "T00 ERR ...   H   +29.6200 +0.7500 +6.2000\r\n",
-      "T00 ERR ... 2023-8-25 5:25:4 Loaded DFT Basis Set 3-21G with 17 functions\r\n",
-      "T00 ERR ... 2023-8-25 5:25:4 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
-      "T00 ERR ... 2023-8-25 5:25:4 Total number of electrons: 10\r\n",
-      "T00 ERR ... 2023-8-25 5:25:4 Smallest value of AOOverlap matrix is 0.03364074275\r\n",
-      "T00 ERR ... 2023-8-25 5:25:4 Removed 0 basisfunction from inverse overlap matrix\r\n",
-      "T00 ERR ... 2023-8-25 5:25:4 Convergence Options:\r\n",
+      "T00 ERR ... 2023-9-1 5:22:52 Loaded DFT Basis Set 3-21G with 17 functions\r\n",
+      "T00 ERR ... 2023-9-1 5:22:52 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
+      "T00 ERR ... 2023-9-1 5:22:52 Total number of electrons: 10\r\n",
+      "T00 ERR ... 2023-9-1 5:22:52 Smallest value of AOOverlap matrix is 0.03364074275\r\n",
+      "T00 ERR ... 2023-9-1 5:22:52 Removed 0 basisfunction from inverse overlap matrix\r\n",
+      "T00 ERR ... 2023-9-1 5:22:52 Convergence Options:\r\n",
       "T00 ERR ... \t\t Delta E [Ha]: 1e-07\r\n",
       "T00 ERR ... \t\t DIIS max error: 1e-07\r\n",
       "T00 ERR ... \t\t DIIS histlength: 20\r\n",
@@ -16653,10 +16653,10 @@
       "T00 ERR ... \t\t Levelshift[Ha]: 0\r\n",
       "T00 ERR ... \t\t Levelshift end: 0.2\r\n",
       "T00 ERR ... \t\t Mixing Parameter alpha: 0.7\r\n",
-      "T00 ERR ... 2023-8-25 5:25:4 Setup invariant parts of Electron Repulsion integrals \r\n",
-      "T00 ERR ... 2023-8-25 5:25:4 Constructed independent particle hamiltonian \r\n",
-      "T00 ERR ... 2023-8-25 5:25:4 Nuclear Repulsion Energy is 13.4434088\r\n",
-      "T00 ERR ... 2023-8-25 5:25:4 1350 External sites\r\n",
+      "T00 ERR ... 2023-9-1 5:22:52 Setup invariant parts of Electron Repulsion integrals \r\n",
+      "T00 ERR ... 2023-9-1 5:22:52 Constructed independent particle hamiltonian \r\n",
+      "T00 ERR ... 2023-9-1 5:22:52 Nuclear Repulsion Energy is 13.4434088\r\n",
+      "T00 ERR ... 2023-9-1 5:22:52 1350 External sites\r\n",
       "T00 ERR ...  Name      Coordinates[a0]     charge[e]         dipole[e*a0]    \r\n",
       "T00 ERR ...   C   +63.8902 +7.9543 +11.0171   -0.3282   +0.0090 +0.0011 -0.0060\r\n",
       "T00 ERR ...   H   +62.3892 +6.5470 +10.9796   +0.0824   +0.0094 +0.0029 -0.0001\r\n",
@@ -16710,78 +16710,78 @@
       "T00 ERR ...   H   +63.3627 +17.1020 +18.3492   +0.0819   -0.0014 -0.0005 +0.0014\r\n",
       "T00 ERR ...               ... (1300 sites not displayed)\r\n",
       "\r\n",
-      "T00 ERR ... 2023-8-25 5:25:4 Filled DFT external multipole potential matrix\r\n",
-      "T00 ERR ... 2023-8-25 5:25:4 Nuclei-external site interaction energy 0.0204347161\r\n",
-      "T00 ERR ... 2023-8-25 5:25:4 Using hybrid functional with alpha=0.25\r\n",
-      "T00 ERR ... 2023-8-25 5:25:4 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
-      "T00 ERR ... 2023-8-25 5:25:4 Setup Initial Guess using: atom\r\n",
-      "T00 ERR ... 2023-8-25 5:25:4 Calculating atom density for Cadding at \r\n",
+      "T00 ERR ... 2023-9-1 5:22:52 Filled DFT external multipole potential matrix\r\n",
+      "T00 ERR ... 2023-9-1 5:22:52 Nuclei-external site interaction energy 0.0204347161\r\n",
+      "T00 ERR ... 2023-9-1 5:22:52 Using hybrid functional with alpha=0.25\r\n",
+      "T00 ERR ... 2023-9-1 5:22:52 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
+      "T00 ERR ... 2023-9-1 5:22:52 Setup Initial Guess using: atom\r\n",
+      "T00 ERR ... 2023-9-1 5:22:52 Calculating atom density for Cadding at \r\n",
       " position\r\n",
       "\r\n",
-      "T00 ERR ... 2023-8-25 5:25:5 Calculating atom density for Hadding at \r\n",
+      "T00 ERR ... 2023-9-1 5:22:53 Calculating atom density for Hadding at \r\n",
       " position\r\n",
       "\r\n",
-      "T00 ERR ... 2023-8-25 5:25:5 STARTING SCF cycle\r\n",
+      "T00 ERR ... 2023-9-1 5:22:54 STARTING SCF cycle\r\n",
       "T00 ERR ...  --------------------------------------------------------------------------\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:25:5 Iteration 1 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:25:5 Total Energy -40.1456604338\r\n",
-      "T00 ERR ... 2023-8-25 5:25:5 DIIs error 0.219656568785\r\n",
-      "T00 ERR ... 2023-8-25 5:25:5 Delta Etot 0\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:25:5 Iteration 2 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:25:5 Total Energy -40.1815788354\r\n",
-      "T00 ERR ... 2023-8-25 5:25:5 DIIs error 0.128764126716\r\n",
-      "T00 ERR ... 2023-8-25 5:25:5 Delta Etot -0.035918401647\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:25:5 Iteration 3 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:25:6 Total Energy -40.1980530614\r\n",
-      "T00 ERR ... 2023-8-25 5:25:6 DIIs error 0.0793380631784\r\n",
-      "T00 ERR ... 2023-8-25 5:25:6 Delta Etot -0.016474225941\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:25:6 Iteration 4 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:25:6 Total Energy -40.2287137776\r\n",
-      "T00 ERR ... 2023-8-25 5:25:6 DIIs error 0.0296185989468\r\n",
-      "T00 ERR ... 2023-8-25 5:25:6 Delta Etot -0.0306607162724\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:25:6 Iteration 5 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:25:6 Total Energy -40.2286058958\r\n",
-      "T00 ERR ... 2023-8-25 5:25:6 DIIs error 0.0311986456688\r\n",
-      "T00 ERR ... 2023-8-25 5:25:6 Delta Etot 0.000107881870157\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:25:6 Iteration 6 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:25:6 Total Energy -40.2309572264\r\n",
-      "T00 ERR ... 2023-8-25 5:25:6 DIIs error 0.000318946537672\r\n",
-      "T00 ERR ... 2023-8-25 5:25:6 Delta Etot -0.00235133061725\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:25:6 Iteration 7 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:25:6 Total Energy -40.2309574813\r\n",
-      "T00 ERR ... 2023-8-25 5:25:6 DIIs error 2.04304566827e-05\r\n",
-      "T00 ERR ... 2023-8-25 5:25:6 Delta Etot -2.54895034857e-07\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:25:6 Iteration 8 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:25:6 Total Energy -40.2309574815\r\n",
-      "T00 ERR ... 2023-8-25 5:25:6 DIIs error 1.08204648032e-05\r\n",
-      "T00 ERR ... 2023-8-25 5:25:6 Delta Etot -2.43062459049e-10\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:25:6 Iteration 9 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:25:6 Total Energy -40.2309574819\r\n",
-      "T00 ERR ... 2023-8-25 5:25:6 DIIs error 3.49909563029e-06\r\n",
-      "T00 ERR ... 2023-8-25 5:25:6 Delta Etot -3.88823195863e-10\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:25:6 Iteration 10 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:25:6 Total Energy -40.230957482\r\n",
-      "T00 ERR ... 2023-8-25 5:25:6 DIIs error 9.09400773513e-07\r\n",
-      "T00 ERR ... 2023-8-25 5:25:6 Delta Etot -4.53326265415e-11\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:25:6 Iteration 11 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:25:7 Total Energy -40.230957482\r\n",
-      "T00 ERR ... 2023-8-25 5:25:7 DIIs error 1.3629597585e-09\r\n",
-      "T00 ERR ... 2023-8-25 5:25:7 Delta Etot -3.02691205434e-12\r\n",
-      "T00 ERR ... 2023-8-25 5:25:7 Total Energy has converged to -3.02691205e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36295976e-09\r\n",
-      "T00 ERR ... 2023-8-25 5:25:7 Final Single Point Energy -40.230957482 Ha\r\n",
-      "T00 ERR ... 2023-8-25 5:25:7 Final Local Exc contribution -5.18429662622 Ha\r\n",
-      "T00 ERR ... 2023-8-25 5:25:7 Final Non Local Ex contribution -1.63926628795 Ha\r\n",
+      "T00 ERR ... 2023-9-1 5:22:54 Iteration 1 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:54 Total Energy -40.1456604338\r\n",
+      "T00 ERR ... 2023-9-1 5:22:54 DIIs error 0.219656568785\r\n",
+      "T00 ERR ... 2023-9-1 5:22:54 Delta Etot 0\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:54 Iteration 2 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:54 Total Energy -40.1815788354\r\n",
+      "T00 ERR ... 2023-9-1 5:22:54 DIIs error 0.128764126716\r\n",
+      "T00 ERR ... 2023-9-1 5:22:54 Delta Etot -0.035918401647\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:54 Iteration 3 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:54 Total Energy -40.1980530614\r\n",
+      "T00 ERR ... 2023-9-1 5:22:54 DIIs error 0.0793380631784\r\n",
+      "T00 ERR ... 2023-9-1 5:22:54 Delta Etot -0.016474225941\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:54 Iteration 4 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:54 Total Energy -40.2287137776\r\n",
+      "T00 ERR ... 2023-9-1 5:22:54 DIIs error 0.0296185989468\r\n",
+      "T00 ERR ... 2023-9-1 5:22:54 Delta Etot -0.0306607162724\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:54 Iteration 5 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:54 Total Energy -40.2286058958\r\n",
+      "T00 ERR ... 2023-9-1 5:22:54 DIIs error 0.0311986456688\r\n",
+      "T00 ERR ... 2023-9-1 5:22:54 Delta Etot 0.000107881870207\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:54 Iteration 6 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:54 Total Energy -40.2309572264\r\n",
+      "T00 ERR ... 2023-9-1 5:22:54 DIIs error 0.000318946537665\r\n",
+      "T00 ERR ... 2023-9-1 5:22:54 Delta Etot -0.00235133061729\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:54 Iteration 7 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:54 Total Energy -40.2309574813\r\n",
+      "T00 ERR ... 2023-9-1 5:22:54 DIIs error 2.04304566761e-05\r\n",
+      "T00 ERR ... 2023-9-1 5:22:54 Delta Etot -2.54895056173e-07\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:54 Iteration 8 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:55 Total Energy -40.2309574815\r\n",
+      "T00 ERR ... 2023-9-1 5:22:55 DIIs error 1.08204648162e-05\r\n",
+      "T00 ERR ... 2023-9-1 5:22:55 Delta Etot -2.4300561563e-10\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:55 Iteration 9 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:55 Total Energy -40.2309574819\r\n",
+      "T00 ERR ... 2023-9-1 5:22:55 DIIs error 3.49909563501e-06\r\n",
+      "T00 ERR ... 2023-9-1 5:22:55 Delta Etot -3.88908460991e-10\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:55 Iteration 10 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:55 Total Energy -40.230957482\r\n",
+      "T00 ERR ... 2023-9-1 5:22:55 DIIs error 9.09400771942e-07\r\n",
+      "T00 ERR ... 2023-9-1 5:22:55 Delta Etot -4.52473614132e-11\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:55 Iteration 11 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:55 Total Energy -40.230957482\r\n",
+      "T00 ERR ... 2023-9-1 5:22:55 DIIs error 1.36294151202e-09\r\n",
+      "T00 ERR ... 2023-9-1 5:22:55 Delta Etot -3.04112290905e-12\r\n",
+      "T00 ERR ... 2023-9-1 5:22:55 Total Energy has converged to -3.04112291e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36294151e-09\r\n",
+      "T00 ERR ... 2023-9-1 5:22:55 Final Single Point Energy -40.230957482 Ha\r\n",
+      "T00 ERR ... 2023-9-1 5:22:55 Final Local Exc contribution -5.18429662622 Ha\r\n",
+      "T00 ERR ... 2023-9-1 5:22:55 Final Non Local Ex contribution -1.63926628795 Ha\r\n",
       "T00 ERR ...   Orbital energies: \r\n",
       "T00 ERR ...   index occupation energy(Hartree) \r\n",
       "T00 ERR ...      0      2   -10.1479484809\r\n",
@@ -16801,17 +16801,17 @@
       "T00 ERR ...     14      0   +1.0904252837\r\n",
       "T00 ERR ...     15      0   +1.0921194365\r\n",
       "T00 ERR ...     16      0   +1.7121080246\r\n",
-      "T00 ERR ... 2023-8-25 5:25:7 Electric Dipole is[e*bohr]:\r\n",
+      "T00 ERR ... 2023-9-1 5:22:55 Electric Dipole is[e*bohr]:\r\n",
       "\t\t dx=0.0193908901714\r\n",
       "\t\t dy=0.0353579235205\r\n",
       "\t\t dz=-0.0142991897414\r\n",
       "T00 ERR ... Writing result to temp.orb\r\n",
-      "T00 ERR ... 2023-8-25 5:25:7 DFT calculation took 2.771949317 seconds.\r\n",
-      "T00 ERR ... 2023-8-25 5:25:7 RPA level range [0:16]\r\n",
-      "T00 ERR ... 2023-8-25 5:25:7 GW  level range [0:16]\r\n",
-      "T00 ERR ... 2023-8-25 5:25:7 BSE level range occ[0:4]  virt[5:16]\r\n",
+      "T00 ERR ... 2023-9-1 5:22:55 DFT calculation took 2.630750865 seconds.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:55 RPA level range [0:16]\r\n",
+      "T00 ERR ... 2023-9-1 5:22:55 GW  level range [0:16]\r\n",
+      "T00 ERR ... 2023-9-1 5:22:55 BSE level range occ[0:4]  virt[5:16]\r\n",
       "T00 ERR ...  BSE type: full\r\n",
-      "T00 ERR ... 2023-8-25 5:25:7 BSE Hamiltonian has size 120x120\r\n",
+      "T00 ERR ... 2023-9-1 5:22:55 BSE Hamiltonian has size 120x120\r\n",
       "T00 ERR ...  BSE without Hqp offdiagonal elements\r\n",
       "T00 ERR ...  Running GW as: G0W0\r\n",
       "T00 ERR ...  qp_sc_limit [Hartree]: 1e-05\r\n",
@@ -16826,26 +16826,26 @@
       "T00 ERR ...  QP solver: grid\r\n",
       "T00 ERR ...  QP grid steps: 1001\r\n",
       "T00 ERR ...  QP grid spacing: 0.001\r\n",
-      "T00 ERR ... 2023-8-25 5:25:7 Using 2 threads\r\n",
-      "T00 ERR ... 2023-8-25 5:25:7 Using native Eigen implementation, no BLAS overload \r\n",
-      "T00 ERR ... 2023-8-25 5:25:7 Molecule Coordinates [A] \r\n",
+      "T00 ERR ... 2023-9-1 5:22:55 Using 2 threads\r\n",
+      "T00 ERR ... 2023-9-1 5:22:55 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2023-9-1 5:22:55 Molecule Coordinates [A] \r\n",
       "T00 ERR ...     0    C   30.3000 1.2704 5.5205\r\n",
       "T00 ERR ...     1    H   31.2392 1.4802 6.0301\r\n",
       "T00 ERR ...     2    H   30.4910 0.6554 4.6433\r\n",
       "T00 ERR ...     3    H   29.8500 2.2100 5.2100\r\n",
       "T00 ERR ...     4    H   29.6200 0.7500 6.2000\r\n",
-      "T00 ERR ... 2023-8-25 5:25:7 DFT data was created by xtp\r\n",
-      "T00 ERR ... 2023-8-25 5:25:7 Loaded DFT Basis Set 3-21G\r\n",
-      "T00 ERR ... 2023-8-25 5:25:7 Filled DFT Basis of size 17\r\n",
-      "T00 ERR ... 2023-8-25 5:25:7 Loaded Auxbasis Set aux-def2-svp\r\n",
-      "T00 ERR ... 2023-8-25 5:25:7 Filled Auxbasis of size 104\r\n",
-      "T00 ERR ... 2023-8-25 5:25:7 Calculating Mmn_beta (3-center-repulsion x orbitals)  \r\n",
-      "T00 ERR ... 2023-8-25 5:25:7 Calculated Mmn_beta (3-center-repulsion x orbitals)  \r\n",
-      "T00 ERR ... 2023-8-25 5:25:7 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH\r\n",
-      "T00 ERR ... 2023-8-25 5:25:7 Set hybrid exchange factor: 0.25\r\n",
-      "T00 ERR ... 2023-8-25 5:25:7 Calculated exchange-correlation expectation values \r\n",
-      "T00 ERR ... 2023-8-25 5:25:7 Calculated Hartree exchange contribution\r\n",
-      "T00 ERR ... 2023-8-25 5:25:7 Scissor shifting DFT energies by: 0 Hrt\r\n",
+      "T00 ERR ... 2023-9-1 5:22:55 DFT data was created by xtp\r\n",
+      "T00 ERR ... 2023-9-1 5:22:55 Loaded DFT Basis Set 3-21G\r\n",
+      "T00 ERR ... 2023-9-1 5:22:55 Filled DFT Basis of size 17\r\n",
+      "T00 ERR ... 2023-9-1 5:22:55 Loaded Auxbasis Set aux-def2-svp\r\n",
+      "T00 ERR ... 2023-9-1 5:22:55 Filled Auxbasis of size 104\r\n",
+      "T00 ERR ... 2023-9-1 5:22:55 Calculating Mmn_beta (3-center-repulsion x orbitals)  \r\n",
+      "T00 ERR ... 2023-9-1 5:22:55 Calculated Mmn_beta (3-center-repulsion x orbitals)  \r\n",
+      "T00 ERR ... 2023-9-1 5:22:55 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH\r\n",
+      "T00 ERR ... 2023-9-1 5:22:55 Set hybrid exchange factor: 0.25\r\n",
+      "T00 ERR ... 2023-9-1 5:22:55 Calculated exchange-correlation expectation values \r\n",
+      "T00 ERR ... 2023-9-1 5:22:55 Calculated Hartree exchange contribution\r\n",
+      "T00 ERR ... 2023-9-1 5:22:55 Scissor shifting DFT energies by: 0 Hrt\r\n",
       "T00 ERR ...   ====== Perturbative quasiparticle energies (Hartree) ====== \r\n",
       "T00 ERR ...    DeltaHLGap = +0.215514 Hartree\r\n",
       "T00 ERR ...   Level =    0 DFT = -10.1479 VXC = -1.7031 S-X = -2.6689 S-C = +0.5631 GWA = -10.5506\r\n",
@@ -16865,8 +16865,8 @@
       "T00 ERR ...   Level =   14 DFT = +1.0904 VXC = -0.3953 S-X = -0.1271 S-C = -0.1730 GWA = +1.1857\r\n",
       "T00 ERR ...   Level =   15 DFT = +1.0921 VXC = -0.3946 S-X = -0.1268 S-C = -0.1726 GWA = +1.1873\r\n",
       "T00 ERR ...   Level =   16 DFT = +1.7121 VXC = -0.3559 S-X = -0.1045 S-C = -0.0297 GWA = +1.9338\r\n",
-      "T00 ERR ... 2023-8-25 5:25:7 Calculated offdiagonal part of Sigma  \r\n",
-      "T00 ERR ... 2023-8-25 5:25:7 Full quasiparticle Hamiltonian  \r\n",
+      "T00 ERR ... 2023-9-1 5:22:55 Calculated offdiagonal part of Sigma  \r\n",
+      "T00 ERR ... 2023-9-1 5:22:55 Full quasiparticle Hamiltonian  \r\n",
       "T00 ERR ...   ====== Diagonalized quasiparticle energies (Hartree) ====== \r\n",
       "T00 ERR ...   Level =    0 PQP = -10.550598 DQP = -10.550784 \r\n",
       "T00 ERR ...   Level =    1 PQP = -0.824112 DQP = -0.824557 \r\n",
@@ -16885,27 +16885,27 @@
       "T00 ERR ...   Level =   14 PQP = +1.185717 DQP = +1.191519 \r\n",
       "T00 ERR ...   Level =   15 PQP = +1.187307 DQP = +1.289811 \r\n",
       "T00 ERR ...   Level =   16 PQP = +1.933788 DQP = +1.947619 \r\n",
-      "T00 ERR ... 2023-8-25 5:25:7 Diagonalized QP Hamiltonian  \r\n",
-      "T00 ERR ... 2023-8-25 5:25:7 GW calculation took 0.201293538 seconds.\r\n",
-      "T00 ERR ... 2023-8-25 5:25:7 Setup Full triplet hamiltonian \r\n",
-      "T00 ERR ... 2023-8-25 5:25:7 Davidson Solver using 2 threads.\r\n",
-      "T00 ERR ... 2023-8-25 5:25:7 Tolerance : 0.0001\r\n",
-      "T00 ERR ... 2023-8-25 5:25:7 DPR Correction\r\n",
-      "T00 ERR ... 2023-8-25 5:25:7 Matrix size : 120x120\r\n",
-      "T00 ERR ... 2023-8-25 5:25:7 iter\tSearch Space\tNorm\r\n",
-      "T00 ERR ... 2023-8-25 5:25:7    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:25:7    1           35 \t 1.41e-02 \t  0.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:25:7    2           50 \t 8.59e-04 \t 10.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:25:7    3           62 \t 2.81e-05 \t 100.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:25:7 Davidson converged after 3 iterations.\r\n",
-      "T00 ERR ... 2023-8-25 5:25:7-----------------------------------\r\n",
-      "T00 ERR ... 2023-8-25 5:25:7- Davidson ran for 0.016416256secs.\r\n",
-      "T00 ERR ... 2023-8-25 5:25:7-----------------------------------\r\n",
-      "T00 ERR ... 2023-8-25 5:25:7 Solved BSE for triplets \r\n",
+      "T00 ERR ... 2023-9-1 5:22:55 Diagonalized QP Hamiltonian  \r\n",
+      "T00 ERR ... 2023-9-1 5:22:55 GW calculation took 0.19085607 seconds.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:55 Setup Full triplet hamiltonian \r\n",
+      "T00 ERR ... 2023-9-1 5:22:55 Davidson Solver using 2 threads.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:55 Tolerance : 0.0001\r\n",
+      "T00 ERR ... 2023-9-1 5:22:55 DPR Correction\r\n",
+      "T00 ERR ... 2023-9-1 5:22:55 Matrix size : 120x120\r\n",
+      "T00 ERR ... 2023-9-1 5:22:55 iter\tSearch Space\tNorm\r\n",
+      "T00 ERR ... 2023-9-1 5:22:55    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:22:55    1           35 \t 1.41e-02 \t  0.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:22:55    2           50 \t 8.59e-04 \t 10.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:22:55    3           62 \t 2.81e-05 \t 100.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:22:55 Davidson converged after 3 iterations.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:55-----------------------------------\r\n",
+      "T00 ERR ... 2023-9-1 5:22:55- Davidson ran for 0.012273417secs.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:55-----------------------------------\r\n",
+      "T00 ERR ... 2023-9-1 5:22:55 Solved BSE for triplets \r\n",
       "T00 ERR ...   ====== triplet energies (eV) ====== \r\n",
       "T00 ERR ...   T =    1 Omega = +11.590378251002 eV  lamdba = +106.99 nm <FT> = +22.7898 <K_d> = -11.1995\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =    2 Omega = +11.768459600268 eV  lamdba = +105.37 nm <FT> = +22.9507 <K_d> = -11.1823\r\n",
+      "T00 ERR ...   T =    2 Omega = +11.768459600269 eV  lamdba = +105.37 nm <FT> = +22.9507 <K_d> = -11.1823\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =    3 Omega = +11.827147917115 eV  lamdba = +104.84 nm <FT> = +22.4836 <K_d> = -10.6565\r\n",
       "T00 ERR ...    \r\n",
@@ -16917,7 +16917,7 @@
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =    7 Omega = +13.943325046028 eV  lamdba = +88.93 nm <FT> = +22.3953 <K_d> = -8.4519\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =    8 Omega = +14.129617129980 eV  lamdba = +87.76 nm <FT> = +22.7313 <K_d> = -8.6017\r\n",
+      "T00 ERR ...   T =    8 Omega = +14.129617129981 eV  lamdba = +87.76 nm <FT> = +22.7313 <K_d> = -8.6017\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+1    : 72.0%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =    9 Omega = +14.226395150804 eV  lamdba = +87.16 nm <FT> = +22.8418 <K_d> = -8.6154\r\n",
@@ -16925,24 +16925,24 @@
       "T00 ERR ...   T =   10 Omega = +14.374727953325 eV  lamdba = +86.26 nm <FT> = +22.8660 <K_d> = -8.4913\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+2    : 56.1%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ... 2023-8-25 5:25:7 Setup Full singlet hamiltonian \r\n",
-      "T00 ERR ... 2023-8-25 5:25:7 Davidson Solver using 2 threads.\r\n",
-      "T00 ERR ... 2023-8-25 5:25:7 Tolerance : 0.0001\r\n",
-      "T00 ERR ... 2023-8-25 5:25:7 DPR Correction\r\n",
-      "T00 ERR ... 2023-8-25 5:25:7 Matrix size : 120x120\r\n",
-      "T00 ERR ... 2023-8-25 5:25:7 iter\tSearch Space\tNorm\r\n",
-      "T00 ERR ... 2023-8-25 5:25:7    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:25:7    1           35 \t 1.29e-02 \t  0.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:25:7    2           50 \t 9.32e-04 \t 40.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:25:7    3           61 \t 3.38e-05 \t 100.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:25:7 Davidson converged after 3 iterations.\r\n",
-      "T00 ERR ... 2023-8-25 5:25:7-----------------------------------\r\n",
-      "T00 ERR ... 2023-8-25 5:25:7- Davidson ran for 0.013087804secs.\r\n",
-      "T00 ERR ... 2023-8-25 5:25:7-----------------------------------\r\n",
-      "T00 ERR ... 2023-8-25 5:25:7 Solved BSE for singlets \r\n",
+      "T00 ERR ... 2023-9-1 5:22:55 Setup Full singlet hamiltonian \r\n",
+      "T00 ERR ... 2023-9-1 5:22:55 Davidson Solver using 2 threads.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:55 Tolerance : 0.0001\r\n",
+      "T00 ERR ... 2023-9-1 5:22:55 DPR Correction\r\n",
+      "T00 ERR ... 2023-9-1 5:22:55 Matrix size : 120x120\r\n",
+      "T00 ERR ... 2023-9-1 5:22:55 iter\tSearch Space\tNorm\r\n",
+      "T00 ERR ... 2023-9-1 5:22:55    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:22:55    1           35 \t 1.29e-02 \t  0.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:22:55    2           50 \t 9.32e-04 \t 40.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:22:55    3           61 \t 3.38e-05 \t 100.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:22:55 Davidson converged after 3 iterations.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:55-----------------------------------\r\n",
+      "T00 ERR ... 2023-9-1 5:22:55- Davidson ran for 0.015308922secs.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:55-----------------------------------\r\n",
+      "T00 ERR ... 2023-9-1 5:22:55 Solved BSE for singlets \r\n",
       "T00 ERR ...   ====== singlet energies (eV) ====== \r\n",
       "T00 ERR ...   S =    1 Omega = +13.838520845897 eV  lamdba = +89.60 nm <FT> = +21.2209 <K_x> = +0.9775 <K_d> = -8.3599\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.5303 dy = +0.4088 dz = -0.3397 |d|^2 = +0.5637 f = +0.1911\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.5303 dy = -0.4088 dz = +0.3397 |d|^2 = +0.5637 f = +0.1911\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+0    : 98.7%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    2 Omega = +13.899890198140 eV  lamdba = +89.21 nm <FT> = +21.2939 <K_x> = +1.0286 <K_d> = -8.4226\r\n",
@@ -16954,7 +16954,7 @@
       "T00 ERR ...            HOMO-2   -> LUMO+0    : 97.5%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    4 Omega = +14.551129761586 eV  lamdba = +85.22 nm <FT> = +22.7162 <K_x> = +0.3388 <K_d> = -8.5038\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1704 dy = -0.0703 dz = +0.0444 |d|^2 = +0.0360 f = +0.0128\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1704 dy = +0.0703 dz = -0.0444 |d|^2 = +0.0360 f = +0.0128\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+1    : 77.0%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    5 Omega = +14.601150360765 eV  lamdba = +84.92 nm <FT> = +22.7821 <K_x> = +0.3233 <K_d> = -8.5043\r\n",
@@ -16972,49 +16972,49 @@
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0178 dy = +0.0439 dz = -0.0304 |d|^2 = +0.0032 f = +0.0012\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+3    : 70.5%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =    9 Omega = +15.998976143326 eV  lamdba = +77.50 nm <FT> = +23.1683 <K_x> = +2.1885 <K_d> = -9.3578\r\n",
+      "T00 ERR ...   S =    9 Omega = +15.998976143327 eV  lamdba = +77.50 nm <FT> = +23.1683 <K_x> = +2.1885 <K_d> = -9.3578\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.8939 dy = -0.8746 dz = +0.5876 |d|^2 = +1.9093 f = +0.7484\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+1    : 60.5%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   10 Omega = +16.031815738035 eV  lamdba = +77.35 nm <FT> = +23.2251 <K_x> = +2.2797 <K_d> = -9.4730\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.4413 dy = +1.0820 dz = +0.8254 |d|^2 = +2.0467 f = +0.8039\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:25:7 BSE calculation took 0.032655309 seconds.\r\n",
-      "T00 ERR ... 2023-8-25 5:25:7 GWBSE calculation finished \r\n",
+      "T00 ERR ... 2023-9-1 5:22:55 BSE calculation took 0.031129945 seconds.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:55 GWBSE calculation finished \r\n",
       "T00 ERR ... Next State is: s1\r\n",
-      "T00 ERR ... 2023-8-25 5:25:7 Evaluating polarregion 1\r\n",
-      "T00 ERR ... 2023-8-25 5:25:7 Evaluating interaction between polarregion 1 and qmregion 0\r\n",
+      "T00 ERR ... 2023-9-1 5:22:55 Evaluating polarregion 1\r\n",
+      "T00 ERR ... 2023-9-1 5:22:55 Evaluating interaction between polarregion 1 and qmregion 0\r\n",
       "T00 ERR ... Next State is: s1\r\n",
-      "T00 ERR ... 2023-8-25 5:25:7 Evaluating interaction between polarregion 1 and staticregion 2\r\n",
-      "T00 ERR ... 2023-8-25 5:25:7 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n",
-      "T00 ERR ... 2023-8-25 5:25:7 CG: #iterations: 1, estimated error: 2.35101933966e-05\r\n",
+      "T00 ERR ... 2023-9-1 5:22:56 Evaluating interaction between polarregion 1 and staticregion 2\r\n",
+      "T00 ERR ... 2023-9-1 5:22:56 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:56 CG: #iterations: 1, estimated error: 2.35101933845e-05\r\n",
       "T00 ERR ...   Total static energy [hrt]= 0.0009102654542\r\n",
       "T00 ERR ...   Total polar energy [hrt]= 0.0008146013497\r\n",
       "T00 ERR ...  Total energy [hrt]= 0.001724866804\r\n",
-      "T00 ERR ... 2023-8-25 5:25:7 Evaluating staticregion 2\r\n",
-      "T00 ERR ... 2023-8-25 5:25:7 Writing checkpoint to checkpoint_iter_10.hdf5\r\n",
-      "T00 ERR ...  Region:qmregion 0 is not converged deltaE=5.355845474e-07 RMS Dmat=6.754438192e-05 MaxDmat=0.0003882751713\r\n",
-      "T00 ERR ... 2023-8-25 5:25:7 Region:polarregion 1 is converged deltaE=7.103651356e-07\r\n",
-      "T00 ERR ... 2023-8-25 5:25:7 --Total Energy all regions -39.72067635\r\n",
-      "T00 ERR ... 2023-8-25 5:25:7 --Inter Region SCF Iteration 11 of 50\r\n",
-      "T00 ERR ... 2023-8-25 5:25:7 Evaluating qmregion 0\r\n",
-      "T00 ERR ... 2023-8-25 5:25:7 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
-      "T00 ERR ... 2023-8-25 5:25:7 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
+      "T00 ERR ... 2023-9-1 5:22:56 Evaluating staticregion 2\r\n",
+      "T00 ERR ... 2023-9-1 5:22:56 Writing checkpoint to checkpoint_iter_10.hdf5\r\n",
+      "T00 ERR ...  Region:qmregion 0 is not converged deltaE=5.355845758e-07 RMS Dmat=6.754438183e-05 MaxDmat=0.0003882751707\r\n",
+      "T00 ERR ... 2023-9-1 5:22:56 Region:polarregion 1 is converged deltaE=7.103651342e-07\r\n",
+      "T00 ERR ... 2023-9-1 5:22:56 --Total Energy all regions -39.72067635\r\n",
+      "T00 ERR ... 2023-9-1 5:22:56 --Inter Region SCF Iteration 11 of 50\r\n",
+      "T00 ERR ... 2023-9-1 5:22:56 Evaluating qmregion 0\r\n",
+      "T00 ERR ... 2023-9-1 5:22:56 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
+      "T00 ERR ... 2023-9-1 5:22:56 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
       "T00 ERR ... Running DFT calculation\r\n",
-      "T00 ERR ... 2023-8-25 5:25:7 Using 2 threads\r\n",
-      "T00 ERR ... 2023-8-25 5:25:7 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2023-9-1 5:22:56 Using 2 threads\r\n",
+      "T00 ERR ... 2023-9-1 5:22:56 Using native Eigen implementation, no BLAS overload \r\n",
       "T00 ERR ...  Molecule Coordinates [A] \r\n",
       "T00 ERR ...   C   +30.3000 +1.2704 +5.5205\r\n",
       "T00 ERR ...   H   +31.2392 +1.4802 +6.0301\r\n",
       "T00 ERR ...   H   +30.4910 +0.6554 +4.6433\r\n",
       "T00 ERR ...   H   +29.8500 +2.2100 +5.2100\r\n",
       "T00 ERR ...   H   +29.6200 +0.7500 +6.2000\r\n",
-      "T00 ERR ... 2023-8-25 5:25:7 Loaded DFT Basis Set 3-21G with 17 functions\r\n",
-      "T00 ERR ... 2023-8-25 5:25:7 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
-      "T00 ERR ... 2023-8-25 5:25:7 Total number of electrons: 10\r\n",
-      "T00 ERR ... 2023-8-25 5:25:7 Smallest value of AOOverlap matrix is 0.03364074275\r\n",
-      "T00 ERR ... 2023-8-25 5:25:7 Removed 0 basisfunction from inverse overlap matrix\r\n",
-      "T00 ERR ... 2023-8-25 5:25:7 Convergence Options:\r\n",
+      "T00 ERR ... 2023-9-1 5:22:56 Loaded DFT Basis Set 3-21G with 17 functions\r\n",
+      "T00 ERR ... 2023-9-1 5:22:56 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
+      "T00 ERR ... 2023-9-1 5:22:56 Total number of electrons: 10\r\n",
+      "T00 ERR ... 2023-9-1 5:22:56 Smallest value of AOOverlap matrix is 0.03364074275\r\n",
+      "T00 ERR ... 2023-9-1 5:22:56 Removed 0 basisfunction from inverse overlap matrix\r\n",
+      "T00 ERR ... 2023-9-1 5:22:56 Convergence Options:\r\n",
       "T00 ERR ... \t\t Delta E [Ha]: 1e-07\r\n",
       "T00 ERR ... \t\t DIIS max error: 1e-07\r\n",
       "T00 ERR ... \t\t DIIS histlength: 20\r\n",
@@ -17024,10 +17024,10 @@
       "T00 ERR ... \t\t Levelshift[Ha]: 0\r\n",
       "T00 ERR ... \t\t Levelshift end: 0.2\r\n",
       "T00 ERR ... \t\t Mixing Parameter alpha: 0.7\r\n",
-      "T00 ERR ... 2023-8-25 5:25:8 Setup invariant parts of Electron Repulsion integrals \r\n",
-      "T00 ERR ... 2023-8-25 5:25:8 Constructed independent particle hamiltonian \r\n",
-      "T00 ERR ... 2023-8-25 5:25:8 Nuclear Repulsion Energy is 13.4434088\r\n",
-      "T00 ERR ... 2023-8-25 5:25:8 1350 External sites\r\n",
+      "T00 ERR ... 2023-9-1 5:22:56 Setup invariant parts of Electron Repulsion integrals \r\n",
+      "T00 ERR ... 2023-9-1 5:22:56 Constructed independent particle hamiltonian \r\n",
+      "T00 ERR ... 2023-9-1 5:22:56 Nuclear Repulsion Energy is 13.4434088\r\n",
+      "T00 ERR ... 2023-9-1 5:22:56 1350 External sites\r\n",
       "T00 ERR ...  Name      Coordinates[a0]     charge[e]         dipole[e*a0]    \r\n",
       "T00 ERR ...   C   +63.8902 +7.9543 +11.0171   -0.3282   +0.0090 +0.0011 -0.0060\r\n",
       "T00 ERR ...   H   +62.3892 +6.5470 +10.9796   +0.0824   +0.0094 +0.0029 -0.0001\r\n",
@@ -17081,78 +17081,78 @@
       "T00 ERR ...   H   +63.3627 +17.1020 +18.3492   +0.0819   -0.0014 -0.0005 +0.0014\r\n",
       "T00 ERR ...               ... (1300 sites not displayed)\r\n",
       "\r\n",
-      "T00 ERR ... 2023-8-25 5:25:8 Filled DFT external multipole potential matrix\r\n",
-      "T00 ERR ... 2023-8-25 5:25:8 Nuclei-external site interaction energy 0.0204347161\r\n",
-      "T00 ERR ... 2023-8-25 5:25:8 Using hybrid functional with alpha=0.25\r\n",
-      "T00 ERR ... 2023-8-25 5:25:8 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
-      "T00 ERR ... 2023-8-25 5:25:8 Setup Initial Guess using: atom\r\n",
-      "T00 ERR ... 2023-8-25 5:25:8 Calculating atom density for Cadding at \r\n",
+      "T00 ERR ... 2023-9-1 5:22:56 Filled DFT external multipole potential matrix\r\n",
+      "T00 ERR ... 2023-9-1 5:22:56 Nuclei-external site interaction energy 0.0204347161\r\n",
+      "T00 ERR ... 2023-9-1 5:22:56 Using hybrid functional with alpha=0.25\r\n",
+      "T00 ERR ... 2023-9-1 5:22:56 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
+      "T00 ERR ... 2023-9-1 5:22:56 Setup Initial Guess using: atom\r\n",
+      "T00 ERR ... 2023-9-1 5:22:56 Calculating atom density for Cadding at \r\n",
       " position\r\n",
       "\r\n",
-      "T00 ERR ... 2023-8-25 5:25:9 Calculating atom density for Hadding at \r\n",
+      "T00 ERR ... 2023-9-1 5:22:57 Calculating atom density for Hadding at \r\n",
       " position\r\n",
       "\r\n",
-      "T00 ERR ... 2023-8-25 5:25:9 STARTING SCF cycle\r\n",
+      "T00 ERR ... 2023-9-1 5:22:57 STARTING SCF cycle\r\n",
       "T00 ERR ...  --------------------------------------------------------------------------\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:25:9 Iteration 1 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:25:9 Total Energy -40.1456588366\r\n",
-      "T00 ERR ... 2023-8-25 5:25:9 DIIs error 0.219656567759\r\n",
-      "T00 ERR ... 2023-8-25 5:25:9 Delta Etot 0\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:25:9 Iteration 2 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:25:9 Total Energy -40.1815772378\r\n",
-      "T00 ERR ... 2023-8-25 5:25:9 DIIs error 0.1287641267\r\n",
-      "T00 ERR ... 2023-8-25 5:25:9 Delta Etot -0.0359184011559\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:25:9 Iteration 3 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:25:9 Total Energy -40.1980514636\r\n",
-      "T00 ERR ... 2023-8-25 5:25:9 DIIs error 0.0793380633235\r\n",
-      "T00 ERR ... 2023-8-25 5:25:9 Delta Etot -0.0164742258369\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:25:9 Iteration 4 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:25:9 Total Energy -40.2287121796\r\n",
-      "T00 ERR ... 2023-8-25 5:25:9 DIIs error 0.0296185737691\r\n",
-      "T00 ERR ... 2023-8-25 5:25:9 Delta Etot -0.0306607159857\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:25:9 Iteration 5 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:25:10 Total Energy -40.2286042978\r\n",
-      "T00 ERR ... 2023-8-25 5:25:10 DIIs error 0.0311986208618\r\n",
-      "T00 ERR ... 2023-8-25 5:25:10 Delta Etot 0.000107881798904\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:25:10 Iteration 6 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:25:10 Total Energy -40.2309556284\r\n",
-      "T00 ERR ... 2023-8-25 5:25:10 DIIs error 0.000318946182047\r\n",
-      "T00 ERR ... 2023-8-25 5:25:10 Delta Etot -0.00235133055186\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:25:10 Iteration 7 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:25:10 Total Energy -40.2309558832\r\n",
-      "T00 ERR ... 2023-8-25 5:25:10 DIIs error 2.04299058767e-05\r\n",
-      "T00 ERR ... 2023-8-25 5:25:10 Delta Etot -2.5489467248e-07\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:25:10 Iteration 8 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:25:10 Total Energy -40.2309558835\r\n",
-      "T00 ERR ... 2023-8-25 5:25:10 DIIs error 1.08204104969e-05\r\n",
-      "T00 ERR ... 2023-8-25 5:25:10 Delta Etot -2.42991404775e-10\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:25:10 Iteration 9 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:25:10 Total Energy -40.2309558839\r\n",
-      "T00 ERR ... 2023-8-25 5:25:10 DIIs error 3.49982306429e-06\r\n",
-      "T00 ERR ... 2023-8-25 5:25:10 Delta Etot -3.88851617572e-10\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:25:10 Iteration 10 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:25:10 Total Energy -40.2309558839\r\n",
-      "T00 ERR ... 2023-8-25 5:25:10 DIIs error 9.09442050562e-07\r\n",
-      "T00 ERR ... 2023-8-25 5:25:10 Delta Etot -4.53326265415e-11\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:25:10 Iteration 11 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:25:10 Total Energy -40.2309558839\r\n",
-      "T00 ERR ... 2023-8-25 5:25:10 DIIs error 1.36279025416e-09\r\n",
-      "T00 ERR ... 2023-8-25 5:25:10 Delta Etot -2.97006863548e-12\r\n",
-      "T00 ERR ... 2023-8-25 5:25:10 Total Energy has converged to -2.97006864e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36279025e-09\r\n",
-      "T00 ERR ... 2023-8-25 5:25:10 Final Single Point Energy -40.2309558839 Ha\r\n",
-      "T00 ERR ... 2023-8-25 5:25:10 Final Local Exc contribution -5.18429662278 Ha\r\n",
-      "T00 ERR ... 2023-8-25 5:25:10 Final Non Local Ex contribution -1.6392662868 Ha\r\n",
+      "T00 ERR ... 2023-9-1 5:22:57 Iteration 1 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:57 Total Energy -40.1456588366\r\n",
+      "T00 ERR ... 2023-9-1 5:22:57 DIIs error 0.219656567759\r\n",
+      "T00 ERR ... 2023-9-1 5:22:57 Delta Etot 0\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:57 Iteration 2 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:57 Total Energy -40.1815772378\r\n",
+      "T00 ERR ... 2023-9-1 5:22:57 DIIs error 0.1287641267\r\n",
+      "T00 ERR ... 2023-9-1 5:22:57 Delta Etot -0.0359184011559\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:57 Iteration 3 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:57 Total Energy -40.1980514636\r\n",
+      "T00 ERR ... 2023-9-1 5:22:57 DIIs error 0.0793380633235\r\n",
+      "T00 ERR ... 2023-9-1 5:22:57 Delta Etot -0.0164742258369\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:57 Iteration 4 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:58 Total Energy -40.2287121796\r\n",
+      "T00 ERR ... 2023-9-1 5:22:58 DIIs error 0.0296185737691\r\n",
+      "T00 ERR ... 2023-9-1 5:22:58 Delta Etot -0.0306607159857\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:58 Iteration 5 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:58 Total Energy -40.2286042978\r\n",
+      "T00 ERR ... 2023-9-1 5:22:58 DIIs error 0.0311986208618\r\n",
+      "T00 ERR ... 2023-9-1 5:22:58 Delta Etot 0.000107881798975\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:58 Iteration 6 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:58 Total Energy -40.2309556284\r\n",
+      "T00 ERR ... 2023-9-1 5:22:58 DIIs error 0.000318946182138\r\n",
+      "T00 ERR ... 2023-9-1 5:22:58 Delta Etot -0.00235133055183\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:58 Iteration 7 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:58 Total Energy -40.2309558832\r\n",
+      "T00 ERR ... 2023-9-1 5:22:58 DIIs error 2.04299058579e-05\r\n",
+      "T00 ERR ... 2023-9-1 5:22:58 Delta Etot -2.54894729323e-07\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:58 Iteration 8 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:58 Total Energy -40.2309558835\r\n",
+      "T00 ERR ... 2023-9-1 5:22:58 DIIs error 1.08204104683e-05\r\n",
+      "T00 ERR ... 2023-9-1 5:22:58 Delta Etot -2.43012721057e-10\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:58 Iteration 9 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:58 Total Energy -40.2309558839\r\n",
+      "T00 ERR ... 2023-9-1 5:22:58 DIIs error 3.49982303386e-06\r\n",
+      "T00 ERR ... 2023-9-1 5:22:58 Delta Etot -3.88794774153e-10\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:58 Iteration 10 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:58 Total Energy -40.2309558839\r\n",
+      "T00 ERR ... 2023-9-1 5:22:58 DIIs error 9.09442067082e-07\r\n",
+      "T00 ERR ... 2023-9-1 5:22:58 Delta Etot -4.5382364533e-11\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:22:58 Iteration 11 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:22:58 Total Energy -40.2309558839\r\n",
+      "T00 ERR ... 2023-9-1 5:22:58 DIIs error 1.36283382131e-09\r\n",
+      "T00 ERR ... 2023-9-1 5:22:58 Delta Etot -2.95585778076e-12\r\n",
+      "T00 ERR ... 2023-9-1 5:22:58 Total Energy has converged to -2.95585778e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36283382e-09\r\n",
+      "T00 ERR ... 2023-9-1 5:22:58 Final Single Point Energy -40.2309558839 Ha\r\n",
+      "T00 ERR ... 2023-9-1 5:22:58 Final Local Exc contribution -5.18429662278 Ha\r\n",
+      "T00 ERR ... 2023-9-1 5:22:58 Final Non Local Ex contribution -1.6392662868 Ha\r\n",
       "T00 ERR ...   Orbital energies: \r\n",
       "T00 ERR ...   index occupation energy(Hartree) \r\n",
       "T00 ERR ...      0      2   -10.1479483211\r\n",
@@ -17172,17 +17172,17 @@
       "T00 ERR ...     14      0   +1.0904263813\r\n",
       "T00 ERR ...     15      0   +1.0921194728\r\n",
       "T00 ERR ...     16      0   +1.7121081955\r\n",
-      "T00 ERR ... 2023-8-25 5:25:10 Electric Dipole is[e*bohr]:\r\n",
+      "T00 ERR ... 2023-9-1 5:22:58 Electric Dipole is[e*bohr]:\r\n",
       "\t\t dx=0.0194054623401\r\n",
       "\t\t dy=0.035359538859\r\n",
       "\t\t dz=-0.0143011207828\r\n",
       "T00 ERR ... Writing result to temp.orb\r\n",
-      "T00 ERR ... 2023-8-25 5:25:10 DFT calculation took 2.796792704 seconds.\r\n",
-      "T00 ERR ... 2023-8-25 5:25:10 RPA level range [0:16]\r\n",
-      "T00 ERR ... 2023-8-25 5:25:10 GW  level range [0:16]\r\n",
-      "T00 ERR ... 2023-8-25 5:25:10 BSE level range occ[0:4]  virt[5:16]\r\n",
+      "T00 ERR ... 2023-9-1 5:22:58 DFT calculation took 2.630077226 seconds.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:58 RPA level range [0:16]\r\n",
+      "T00 ERR ... 2023-9-1 5:22:58 GW  level range [0:16]\r\n",
+      "T00 ERR ... 2023-9-1 5:22:58 BSE level range occ[0:4]  virt[5:16]\r\n",
       "T00 ERR ...  BSE type: full\r\n",
-      "T00 ERR ... 2023-8-25 5:25:10 BSE Hamiltonian has size 120x120\r\n",
+      "T00 ERR ... 2023-9-1 5:22:58 BSE Hamiltonian has size 120x120\r\n",
       "T00 ERR ...  BSE without Hqp offdiagonal elements\r\n",
       "T00 ERR ...  Running GW as: G0W0\r\n",
       "T00 ERR ...  qp_sc_limit [Hartree]: 1e-05\r\n",
@@ -17197,26 +17197,26 @@
       "T00 ERR ...  QP solver: grid\r\n",
       "T00 ERR ...  QP grid steps: 1001\r\n",
       "T00 ERR ...  QP grid spacing: 0.001\r\n",
-      "T00 ERR ... 2023-8-25 5:25:10 Using 2 threads\r\n",
-      "T00 ERR ... 2023-8-25 5:25:10 Using native Eigen implementation, no BLAS overload \r\n",
-      "T00 ERR ... 2023-8-25 5:25:10 Molecule Coordinates [A] \r\n",
+      "T00 ERR ... 2023-9-1 5:22:58 Using 2 threads\r\n",
+      "T00 ERR ... 2023-9-1 5:22:58 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2023-9-1 5:22:58 Molecule Coordinates [A] \r\n",
       "T00 ERR ...     0    C   30.3000 1.2704 5.5205\r\n",
       "T00 ERR ...     1    H   31.2392 1.4802 6.0301\r\n",
       "T00 ERR ...     2    H   30.4910 0.6554 4.6433\r\n",
       "T00 ERR ...     3    H   29.8500 2.2100 5.2100\r\n",
       "T00 ERR ...     4    H   29.6200 0.7500 6.2000\r\n",
-      "T00 ERR ... 2023-8-25 5:25:10 DFT data was created by xtp\r\n",
-      "T00 ERR ... 2023-8-25 5:25:10 Loaded DFT Basis Set 3-21G\r\n",
-      "T00 ERR ... 2023-8-25 5:25:10 Filled DFT Basis of size 17\r\n",
-      "T00 ERR ... 2023-8-25 5:25:10 Loaded Auxbasis Set aux-def2-svp\r\n",
-      "T00 ERR ... 2023-8-25 5:25:10 Filled Auxbasis of size 104\r\n",
-      "T00 ERR ... 2023-8-25 5:25:10 Calculating Mmn_beta (3-center-repulsion x orbitals)  \r\n",
-      "T00 ERR ... 2023-8-25 5:25:10 Calculated Mmn_beta (3-center-repulsion x orbitals)  \r\n",
-      "T00 ERR ... 2023-8-25 5:25:10 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH\r\n",
-      "T00 ERR ... 2023-8-25 5:25:10 Set hybrid exchange factor: 0.25\r\n",
-      "T00 ERR ... 2023-8-25 5:25:10 Calculated exchange-correlation expectation values \r\n",
-      "T00 ERR ... 2023-8-25 5:25:10 Calculated Hartree exchange contribution\r\n",
-      "T00 ERR ... 2023-8-25 5:25:10 Scissor shifting DFT energies by: 0 Hrt\r\n",
+      "T00 ERR ... 2023-9-1 5:22:58 DFT data was created by xtp\r\n",
+      "T00 ERR ... 2023-9-1 5:22:58 Loaded DFT Basis Set 3-21G\r\n",
+      "T00 ERR ... 2023-9-1 5:22:58 Filled DFT Basis of size 17\r\n",
+      "T00 ERR ... 2023-9-1 5:22:58 Loaded Auxbasis Set aux-def2-svp\r\n",
+      "T00 ERR ... 2023-9-1 5:22:58 Filled Auxbasis of size 104\r\n",
+      "T00 ERR ... 2023-9-1 5:22:58 Calculating Mmn_beta (3-center-repulsion x orbitals)  \r\n",
+      "T00 ERR ... 2023-9-1 5:22:58 Calculated Mmn_beta (3-center-repulsion x orbitals)  \r\n",
+      "T00 ERR ... 2023-9-1 5:22:59 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH\r\n",
+      "T00 ERR ... 2023-9-1 5:22:59 Set hybrid exchange factor: 0.25\r\n",
+      "T00 ERR ... 2023-9-1 5:22:59 Calculated exchange-correlation expectation values \r\n",
+      "T00 ERR ... 2023-9-1 5:22:59 Calculated Hartree exchange contribution\r\n",
+      "T00 ERR ... 2023-9-1 5:22:59 Scissor shifting DFT energies by: 0 Hrt\r\n",
       "T00 ERR ...   ====== Perturbative quasiparticle energies (Hartree) ====== \r\n",
       "T00 ERR ...    DeltaHLGap = +0.215514 Hartree\r\n",
       "T00 ERR ...   Level =    0 DFT = -10.1479 VXC = -1.7031 S-X = -2.6689 S-C = +0.5631 GWA = -10.5506\r\n",
@@ -17236,8 +17236,8 @@
       "T00 ERR ...   Level =   14 DFT = +1.0904 VXC = -0.3953 S-X = -0.1271 S-C = -0.1730 GWA = +1.1857\r\n",
       "T00 ERR ...   Level =   15 DFT = +1.0921 VXC = -0.3946 S-X = -0.1268 S-C = -0.1726 GWA = +1.1873\r\n",
       "T00 ERR ...   Level =   16 DFT = +1.7121 VXC = -0.3559 S-X = -0.1045 S-C = -0.0297 GWA = +1.9338\r\n",
-      "T00 ERR ... 2023-8-25 5:25:11 Calculated offdiagonal part of Sigma  \r\n",
-      "T00 ERR ... 2023-8-25 5:25:11 Full quasiparticle Hamiltonian  \r\n",
+      "T00 ERR ... 2023-9-1 5:22:59 Calculated offdiagonal part of Sigma  \r\n",
+      "T00 ERR ... 2023-9-1 5:22:59 Full quasiparticle Hamiltonian  \r\n",
       "T00 ERR ...   ====== Diagonalized quasiparticle energies (Hartree) ====== \r\n",
       "T00 ERR ...   Level =    0 PQP = -10.550598 DQP = -10.550783 \r\n",
       "T00 ERR ...   Level =    1 PQP = -0.824112 DQP = -0.824556 \r\n",
@@ -17256,25 +17256,25 @@
       "T00 ERR ...   Level =   14 PQP = +1.185717 DQP = +1.191513 \r\n",
       "T00 ERR ...   Level =   15 PQP = +1.187297 DQP = +1.289810 \r\n",
       "T00 ERR ...   Level =   16 PQP = +1.933788 DQP = +1.947619 \r\n",
-      "T00 ERR ... 2023-8-25 5:25:11 Diagonalized QP Hamiltonian  \r\n",
-      "T00 ERR ... 2023-8-25 5:25:11 GW calculation took 0.198153811 seconds.\r\n",
-      "T00 ERR ... 2023-8-25 5:25:11 Setup Full triplet hamiltonian \r\n",
-      "T00 ERR ... 2023-8-25 5:25:11 Davidson Solver using 2 threads.\r\n",
-      "T00 ERR ... 2023-8-25 5:25:11 Tolerance : 0.0001\r\n",
-      "T00 ERR ... 2023-8-25 5:25:11 DPR Correction\r\n",
-      "T00 ERR ... 2023-8-25 5:25:11 Matrix size : 120x120\r\n",
-      "T00 ERR ... 2023-8-25 5:25:11 iter\tSearch Space\tNorm\r\n",
-      "T00 ERR ... 2023-8-25 5:25:11    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:25:11    1           35 \t 1.41e-02 \t  0.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:25:11    2           50 \t 8.59e-04 \t 10.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:25:11    3           62 \t 2.81e-05 \t 100.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:25:11 Davidson converged after 3 iterations.\r\n",
-      "T00 ERR ... 2023-8-25 5:25:11-----------------------------------\r\n",
-      "T00 ERR ... 2023-8-25 5:25:11- Davidson ran for 0.013396711secs.\r\n",
-      "T00 ERR ... 2023-8-25 5:25:11-----------------------------------\r\n",
-      "T00 ERR ... 2023-8-25 5:25:11 Solved BSE for triplets \r\n",
+      "T00 ERR ... 2023-9-1 5:22:59 Diagonalized QP Hamiltonian  \r\n",
+      "T00 ERR ... 2023-9-1 5:22:59 GW calculation took 0.189628768 seconds.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:59 Setup Full triplet hamiltonian \r\n",
+      "T00 ERR ... 2023-9-1 5:22:59 Davidson Solver using 2 threads.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:59 Tolerance : 0.0001\r\n",
+      "T00 ERR ... 2023-9-1 5:22:59 DPR Correction\r\n",
+      "T00 ERR ... 2023-9-1 5:22:59 Matrix size : 120x120\r\n",
+      "T00 ERR ... 2023-9-1 5:22:59 iter\tSearch Space\tNorm\r\n",
+      "T00 ERR ... 2023-9-1 5:22:59    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:22:59    1           35 \t 1.41e-02 \t  0.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:22:59    2           50 \t 8.59e-04 \t 10.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:22:59    3           62 \t 2.81e-05 \t 100.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:22:59 Davidson converged after 3 iterations.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:59-----------------------------------\r\n",
+      "T00 ERR ... 2023-9-1 5:22:59- Davidson ran for 0.011509317secs.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:59-----------------------------------\r\n",
+      "T00 ERR ... 2023-9-1 5:22:59 Solved BSE for triplets \r\n",
       "T00 ERR ...   ====== triplet energies (eV) ====== \r\n",
-      "T00 ERR ...   T =    1 Omega = +11.590344971899 eV  lamdba = +106.99 nm <FT> = +22.7897 <K_d> = -11.1994\r\n",
+      "T00 ERR ...   T =    1 Omega = +11.590344971898 eV  lamdba = +106.99 nm <FT> = +22.7897 <K_d> = -11.1994\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =    2 Omega = +11.768470634381 eV  lamdba = +105.37 nm <FT> = +22.9508 <K_d> = -11.1824\r\n",
       "T00 ERR ...    \r\n",
@@ -17296,24 +17296,24 @@
       "T00 ERR ...   T =   10 Omega = +14.374752757973 eV  lamdba = +86.26 nm <FT> = +22.8660 <K_d> = -8.4913\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+2    : 56.0%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ... 2023-8-25 5:25:11 Setup Full singlet hamiltonian \r\n",
-      "T00 ERR ... 2023-8-25 5:25:11 Davidson Solver using 2 threads.\r\n",
-      "T00 ERR ... 2023-8-25 5:25:11 Tolerance : 0.0001\r\n",
-      "T00 ERR ... 2023-8-25 5:25:11 DPR Correction\r\n",
-      "T00 ERR ... 2023-8-25 5:25:11 Matrix size : 120x120\r\n",
-      "T00 ERR ... 2023-8-25 5:25:11 iter\tSearch Space\tNorm\r\n",
-      "T00 ERR ... 2023-8-25 5:25:11    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:25:11    1           35 \t 1.29e-02 \t  0.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:25:11    2           50 \t 9.32e-04 \t 40.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:25:11    3           61 \t 3.38e-05 \t 100.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:25:11 Davidson converged after 3 iterations.\r\n",
-      "T00 ERR ... 2023-8-25 5:25:11-----------------------------------\r\n",
-      "T00 ERR ... 2023-8-25 5:25:11- Davidson ran for 0.012735401secs.\r\n",
-      "T00 ERR ... 2023-8-25 5:25:11-----------------------------------\r\n",
-      "T00 ERR ... 2023-8-25 5:25:11 Solved BSE for singlets \r\n",
+      "T00 ERR ... 2023-9-1 5:22:59 Setup Full singlet hamiltonian \r\n",
+      "T00 ERR ... 2023-9-1 5:22:59 Davidson Solver using 2 threads.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:59 Tolerance : 0.0001\r\n",
+      "T00 ERR ... 2023-9-1 5:22:59 DPR Correction\r\n",
+      "T00 ERR ... 2023-9-1 5:22:59 Matrix size : 120x120\r\n",
+      "T00 ERR ... 2023-9-1 5:22:59 iter\tSearch Space\tNorm\r\n",
+      "T00 ERR ... 2023-9-1 5:22:59    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:22:59    1           35 \t 1.29e-02 \t  0.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:22:59    2           50 \t 9.32e-04 \t 40.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:22:59    3           61 \t 3.38e-05 \t 100.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:22:59 Davidson converged after 3 iterations.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:59-----------------------------------\r\n",
+      "T00 ERR ... 2023-9-1 5:22:59- Davidson ran for 0.017420225secs.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:59-----------------------------------\r\n",
+      "T00 ERR ... 2023-9-1 5:22:59 Solved BSE for singlets \r\n",
       "T00 ERR ...   ====== singlet energies (eV) ====== \r\n",
       "T00 ERR ...   S =    1 Omega = +13.838506640191 eV  lamdba = +89.61 nm <FT> = +21.2209 <K_x> = +0.9775 <K_d> = -8.3599\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.5303 dy = +0.4087 dz = -0.3397 |d|^2 = +0.5637 f = +0.1911\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.5303 dy = -0.4087 dz = +0.3397 |d|^2 = +0.5637 f = +0.1911\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+0    : 98.7%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    2 Omega = +13.899873480357 eV  lamdba = +89.21 nm <FT> = +21.2939 <K_x> = +1.0286 <K_d> = -8.4226\r\n",
@@ -17325,7 +17325,7 @@
       "T00 ERR ...            HOMO-2   -> LUMO+0    : 97.5%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    4 Omega = +14.551119373005 eV  lamdba = +85.22 nm <FT> = +22.7161 <K_x> = +0.3388 <K_d> = -8.5038\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1704 dy = -0.0703 dz = +0.0444 |d|^2 = +0.0360 f = +0.0128\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1704 dy = +0.0703 dz = -0.0444 |d|^2 = +0.0360 f = +0.0128\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+1    : 77.0%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    5 Omega = +14.601149540692 eV  lamdba = +84.92 nm <FT> = +22.7821 <K_x> = +0.3233 <K_d> = -8.5043\r\n",
@@ -17348,44 +17348,44 @@
       "T00 ERR ...            HOMO-2   -> LUMO+1    : 60.5%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   10 Omega = +16.031817507850 eV  lamdba = +77.35 nm <FT> = +23.2251 <K_x> = +2.2797 <K_d> = -9.4731\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.4415 dy = +1.0821 dz = +0.8252 |d|^2 = +2.0467 f = +0.8039\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.4415 dy = -1.0821 dz = -0.8252 |d|^2 = +2.0467 f = +0.8039\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:25:11 BSE calculation took 0.029662368 seconds.\r\n",
-      "T00 ERR ... 2023-8-25 5:25:11 GWBSE calculation finished \r\n",
+      "T00 ERR ... 2023-9-1 5:22:59 BSE calculation took 0.032451046 seconds.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:59 GWBSE calculation finished \r\n",
       "T00 ERR ... Next State is: s1\r\n",
-      "T00 ERR ... 2023-8-25 5:25:11 Evaluating polarregion 1\r\n",
-      "T00 ERR ... 2023-8-25 5:25:11 Evaluating interaction between polarregion 1 and qmregion 0\r\n",
+      "T00 ERR ... 2023-9-1 5:22:59 Evaluating polarregion 1\r\n",
+      "T00 ERR ... 2023-9-1 5:22:59 Evaluating interaction between polarregion 1 and qmregion 0\r\n",
       "T00 ERR ... Next State is: s1\r\n",
-      "T00 ERR ... 2023-8-25 5:25:11 Evaluating interaction between polarregion 1 and staticregion 2\r\n",
-      "T00 ERR ... 2023-8-25 5:25:11 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n",
-      "T00 ERR ... 2023-8-25 5:25:11 CG: #iterations: 1, estimated error: 1.15274917857e-05\r\n",
+      "T00 ERR ... 2023-9-1 5:22:59 Evaluating interaction between polarregion 1 and staticregion 2\r\n",
+      "T00 ERR ... 2023-9-1 5:22:59 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n",
+      "T00 ERR ... 2023-9-1 5:22:59 CG: #iterations: 1, estimated error: 1.1527491747e-05\r\n",
       "T00 ERR ...   Total static energy [hrt]= 0.0009102654542\r\n",
       "T00 ERR ...   Total polar energy [hrt]= 0.0008149399292\r\n",
       "T00 ERR ...  Total energy [hrt]= 0.001725205383\r\n",
-      "T00 ERR ... 2023-8-25 5:25:11 Evaluating staticregion 2\r\n",
-      "T00 ERR ... 2023-8-25 5:25:11 Writing checkpoint to checkpoint_iter_11.hdf5\r\n",
-      "T00 ERR ...  Region:qmregion 0 is not converged deltaE=1.075990596e-06 RMS Dmat=3.268857254e-05 MaxDmat=0.0001881162365\r\n",
-      "T00 ERR ... 2023-8-25 5:25:11 Region:polarregion 1 is converged deltaE=3.385795565e-07\r\n",
-      "T00 ERR ... 2023-8-25 5:25:11 --Total Energy all regions -39.72067494\r\n",
-      "T00 ERR ... 2023-8-25 5:25:11 --Inter Region SCF Iteration 12 of 50\r\n",
-      "T00 ERR ... 2023-8-25 5:25:11 Evaluating qmregion 0\r\n",
-      "T00 ERR ... 2023-8-25 5:25:11 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
-      "T00 ERR ... 2023-8-25 5:25:11 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
+      "T00 ERR ... 2023-9-1 5:22:59 Evaluating staticregion 2\r\n",
+      "T00 ERR ... 2023-9-1 5:22:59 Writing checkpoint to checkpoint_iter_11.hdf5\r\n",
+      "T00 ERR ...  Region:qmregion 0 is not converged deltaE=1.075990568e-06 RMS Dmat=3.268857241e-05 MaxDmat=0.0001881162358\r\n",
+      "T00 ERR ... 2023-9-1 5:22:59 Region:polarregion 1 is converged deltaE=3.385795556e-07\r\n",
+      "T00 ERR ... 2023-9-1 5:22:59 --Total Energy all regions -39.72067494\r\n",
+      "T00 ERR ... 2023-9-1 5:22:59 --Inter Region SCF Iteration 12 of 50\r\n",
+      "T00 ERR ... 2023-9-1 5:22:59 Evaluating qmregion 0\r\n",
+      "T00 ERR ... 2023-9-1 5:22:59 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
+      "T00 ERR ... 2023-9-1 5:22:59 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
       "T00 ERR ... Running DFT calculation\r\n",
-      "T00 ERR ... 2023-8-25 5:25:11 Using 2 threads\r\n",
-      "T00 ERR ... 2023-8-25 5:25:11 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2023-9-1 5:22:59 Using 2 threads\r\n",
+      "T00 ERR ... 2023-9-1 5:22:59 Using native Eigen implementation, no BLAS overload \r\n",
       "T00 ERR ...  Molecule Coordinates [A] \r\n",
       "T00 ERR ...   C   +30.3000 +1.2704 +5.5205\r\n",
       "T00 ERR ...   H   +31.2392 +1.4802 +6.0301\r\n",
       "T00 ERR ...   H   +30.4910 +0.6554 +4.6433\r\n",
       "T00 ERR ...   H   +29.8500 +2.2100 +5.2100\r\n",
       "T00 ERR ...   H   +29.6200 +0.7500 +6.2000\r\n",
-      "T00 ERR ... 2023-8-25 5:25:11 Loaded DFT Basis Set 3-21G with 17 functions\r\n",
-      "T00 ERR ... 2023-8-25 5:25:11 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
-      "T00 ERR ... 2023-8-25 5:25:11 Total number of electrons: 10\r\n",
-      "T00 ERR ... 2023-8-25 5:25:11 Smallest value of AOOverlap matrix is 0.03364074275\r\n",
-      "T00 ERR ... 2023-8-25 5:25:11 Removed 0 basisfunction from inverse overlap matrix\r\n",
-      "T00 ERR ... 2023-8-25 5:25:11 Convergence Options:\r\n",
+      "T00 ERR ... 2023-9-1 5:22:59 Loaded DFT Basis Set 3-21G with 17 functions\r\n",
+      "T00 ERR ... 2023-9-1 5:22:59 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
+      "T00 ERR ... 2023-9-1 5:22:59 Total number of electrons: 10\r\n",
+      "T00 ERR ... 2023-9-1 5:22:59 Smallest value of AOOverlap matrix is 0.03364074275\r\n",
+      "T00 ERR ... 2023-9-1 5:22:59 Removed 0 basisfunction from inverse overlap matrix\r\n",
+      "T00 ERR ... 2023-9-1 5:22:59 Convergence Options:\r\n",
       "T00 ERR ... \t\t Delta E [Ha]: 1e-07\r\n",
       "T00 ERR ... \t\t DIIS max error: 1e-07\r\n",
       "T00 ERR ... \t\t DIIS histlength: 20\r\n",
@@ -17395,10 +17395,10 @@
       "T00 ERR ... \t\t Levelshift[Ha]: 0\r\n",
       "T00 ERR ... \t\t Levelshift end: 0.2\r\n",
       "T00 ERR ... \t\t Mixing Parameter alpha: 0.7\r\n",
-      "T00 ERR ... 2023-8-25 5:25:11 Setup invariant parts of Electron Repulsion integrals \r\n",
-      "T00 ERR ... 2023-8-25 5:25:11 Constructed independent particle hamiltonian \r\n",
-      "T00 ERR ... 2023-8-25 5:25:11 Nuclear Repulsion Energy is 13.4434088\r\n",
-      "T00 ERR ... 2023-8-25 5:25:11 1350 External sites\r\n",
+      "T00 ERR ... 2023-9-1 5:22:59 Setup invariant parts of Electron Repulsion integrals \r\n",
+      "T00 ERR ... 2023-9-1 5:22:59 Constructed independent particle hamiltonian \r\n",
+      "T00 ERR ... 2023-9-1 5:22:59 Nuclear Repulsion Energy is 13.4434088\r\n",
+      "T00 ERR ... 2023-9-1 5:22:59 1350 External sites\r\n",
       "T00 ERR ...  Name      Coordinates[a0]     charge[e]         dipole[e*a0]    \r\n",
       "T00 ERR ...   C   +63.8902 +7.9543 +11.0171   -0.3282   +0.0090 +0.0011 -0.0060\r\n",
       "T00 ERR ...   H   +62.3892 +6.5470 +10.9796   +0.0824   +0.0094 +0.0029 -0.0001\r\n",
@@ -17452,78 +17452,78 @@
       "T00 ERR ...   H   +63.3627 +17.1020 +18.3492   +0.0819   -0.0014 -0.0005 +0.0014\r\n",
       "T00 ERR ...               ... (1300 sites not displayed)\r\n",
       "\r\n",
-      "T00 ERR ... 2023-8-25 5:25:11 Filled DFT external multipole potential matrix\r\n",
-      "T00 ERR ... 2023-8-25 5:25:11 Nuclei-external site interaction energy 0.0204347161\r\n",
-      "T00 ERR ... 2023-8-25 5:25:11 Using hybrid functional with alpha=0.25\r\n",
-      "T00 ERR ... 2023-8-25 5:25:11 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
-      "T00 ERR ... 2023-8-25 5:25:11 Setup Initial Guess using: atom\r\n",
-      "T00 ERR ... 2023-8-25 5:25:11 Calculating atom density for Cadding at \r\n",
+      "T00 ERR ... 2023-9-1 5:22:59 Filled DFT external multipole potential matrix\r\n",
+      "T00 ERR ... 2023-9-1 5:22:59 Nuclei-external site interaction energy 0.0204347161\r\n",
+      "T00 ERR ... 2023-9-1 5:22:59 Using hybrid functional with alpha=0.25\r\n",
+      "T00 ERR ... 2023-9-1 5:23:0 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
+      "T00 ERR ... 2023-9-1 5:23:0 Setup Initial Guess using: atom\r\n",
+      "T00 ERR ... 2023-9-1 5:23:0 Calculating atom density for Cadding at \r\n",
       " position\r\n",
       "\r\n",
-      "T00 ERR ... 2023-8-25 5:25:12 Calculating atom density for Hadding at \r\n",
+      "T00 ERR ... 2023-9-1 5:23:1 Calculating atom density for Hadding at \r\n",
       " position\r\n",
       "\r\n",
-      "T00 ERR ... 2023-8-25 5:25:13 STARTING SCF cycle\r\n",
+      "T00 ERR ... 2023-9-1 5:23:1 STARTING SCF cycle\r\n",
       "T00 ERR ...  --------------------------------------------------------------------------\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:25:13 Iteration 1 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:25:13 Total Energy -40.1456579855\r\n",
-      "T00 ERR ... 2023-8-25 5:25:13 DIIs error 0.219656567285\r\n",
-      "T00 ERR ... 2023-8-25 5:25:13 Delta Etot 0\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:25:13 Iteration 2 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:25:13 Total Energy -40.1815763865\r\n",
-      "T00 ERR ... 2023-8-25 5:25:13 DIIs error 0.128764126699\r\n",
-      "T00 ERR ... 2023-8-25 5:25:13 Delta Etot -0.0359184009341\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:25:13 Iteration 3 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:25:13 Total Energy -40.1980506123\r\n",
-      "T00 ERR ... 2023-8-25 5:25:13 DIIs error 0.0793380633948\r\n",
-      "T00 ERR ... 2023-8-25 5:25:13 Delta Etot -0.0164742257933\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:25:13 Iteration 4 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:25:13 Total Energy -40.2287113281\r\n",
-      "T00 ERR ... 2023-8-25 5:25:13 DIIs error 0.02961856188\r\n",
-      "T00 ERR ... 2023-8-25 5:25:13 Delta Etot -0.030660715859\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:25:13 Iteration 5 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:25:13 Total Energy -40.2286034464\r\n",
-      "T00 ERR ... 2023-8-25 5:25:13 DIIs error 0.0311986091432\r\n",
-      "T00 ERR ... 2023-8-25 5:25:13 Delta Etot 0.000107881764421\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:25:13 Iteration 6 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:25:13 Total Energy -40.2309547769\r\n",
-      "T00 ERR ... 2023-8-25 5:25:13 DIIs error 0.000318946011515\r\n",
-      "T00 ERR ... 2023-8-25 5:25:13 Delta Etot -0.0023513305211\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:25:13 Iteration 7 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:25:14 Total Energy -40.2309550318\r\n",
-      "T00 ERR ... 2023-8-25 5:25:14 DIIs error 2.04296438089e-05\r\n",
-      "T00 ERR ... 2023-8-25 5:25:14 Delta Etot -2.54894558793e-07\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:25:14 Iteration 8 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:25:14 Total Energy -40.230955032\r\n",
-      "T00 ERR ... 2023-8-25 5:25:14 DIIs error 1.08203845896e-05\r\n",
-      "T00 ERR ... 2023-8-25 5:25:14 Delta Etot -2.43048248194e-10\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:25:14 Iteration 9 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:25:14 Total Energy -40.2309550324\r\n",
-      "T00 ERR ... 2023-8-25 5:25:14 DIIs error 3.50016889938e-06\r\n",
-      "T00 ERR ... 2023-8-25 5:25:14 Delta Etot -3.88808985008e-10\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:25:14 Iteration 10 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:25:14 Total Energy -40.2309550325\r\n",
-      "T00 ERR ... 2023-8-25 5:25:14 DIIs error 9.09461741532e-07\r\n",
-      "T00 ERR ... 2023-8-25 5:25:14 Delta Etot -4.53539428236e-11\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:25:14 Iteration 11 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:25:14 Total Energy -40.2309550325\r\n",
-      "T00 ERR ... 2023-8-25 5:25:14 DIIs error 1.36286001509e-09\r\n",
-      "T00 ERR ... 2023-8-25 5:25:14 Delta Etot -2.97717406283e-12\r\n",
-      "T00 ERR ... 2023-8-25 5:25:14 Total Energy has converged to -2.97717406e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36286002e-09\r\n",
-      "T00 ERR ... 2023-8-25 5:25:14 Final Single Point Energy -40.2309550325 Ha\r\n",
-      "T00 ERR ... 2023-8-25 5:25:14 Final Local Exc contribution -5.18429662116 Ha\r\n",
-      "T00 ERR ... 2023-8-25 5:25:14 Final Non Local Ex contribution -1.63926628625 Ha\r\n",
+      "T00 ERR ... 2023-9-1 5:23:1 Iteration 1 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:23:1 Total Energy -40.1456579855\r\n",
+      "T00 ERR ... 2023-9-1 5:23:1 DIIs error 0.219656567285\r\n",
+      "T00 ERR ... 2023-9-1 5:23:1 Delta Etot 0\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:23:1 Iteration 2 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:23:1 Total Energy -40.1815763865\r\n",
+      "T00 ERR ... 2023-9-1 5:23:1 DIIs error 0.128764126699\r\n",
+      "T00 ERR ... 2023-9-1 5:23:1 Delta Etot -0.0359184009342\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:23:1 Iteration 3 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:23:1 Total Energy -40.1980506123\r\n",
+      "T00 ERR ... 2023-9-1 5:23:1 DIIs error 0.0793380633948\r\n",
+      "T00 ERR ... 2023-9-1 5:23:1 Delta Etot -0.0164742257932\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:23:1 Iteration 4 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:23:1 Total Energy -40.2287113281\r\n",
+      "T00 ERR ... 2023-9-1 5:23:1 DIIs error 0.02961856188\r\n",
+      "T00 ERR ... 2023-9-1 5:23:1 Delta Etot -0.0306607158591\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:23:1 Iteration 5 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:23:1 Total Energy -40.2286034464\r\n",
+      "T00 ERR ... 2023-9-1 5:23:1 DIIs error 0.0311986091432\r\n",
+      "T00 ERR ... 2023-9-1 5:23:1 Delta Etot 0.000107881764443\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:23:1 Iteration 6 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:23:1 Total Energy -40.2309547769\r\n",
+      "T00 ERR ... 2023-9-1 5:23:1 DIIs error 0.000318946011565\r\n",
+      "T00 ERR ... 2023-9-1 5:23:1 Delta Etot -0.0023513305211\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:23:1 Iteration 7 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:23:2 Total Energy -40.2309550318\r\n",
+      "T00 ERR ... 2023-9-1 5:23:2 DIIs error 2.04296437951e-05\r\n",
+      "T00 ERR ... 2023-9-1 5:23:2 Delta Etot -2.5489458011e-07\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:23:2 Iteration 8 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:23:2 Total Energy -40.230955032\r\n",
+      "T00 ERR ... 2023-9-1 5:23:2 DIIs error 1.08203845954e-05\r\n",
+      "T00 ERR ... 2023-9-1 5:23:2 Delta Etot -2.43083775331e-10\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:23:2 Iteration 9 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:23:2 Total Energy -40.2309550324\r\n",
+      "T00 ERR ... 2023-9-1 5:23:2 DIIs error 3.50016890535e-06\r\n",
+      "T00 ERR ... 2023-9-1 5:23:2 Delta Etot -3.88773457871e-10\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:23:2 Iteration 10 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:23:2 Total Energy -40.2309550325\r\n",
+      "T00 ERR ... 2023-9-1 5:23:2 DIIs error 9.09461758712e-07\r\n",
+      "T00 ERR ... 2023-9-1 5:23:2 Delta Etot -4.53610482509e-11\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:23:2 Iteration 11 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:23:2 Total Energy -40.2309550325\r\n",
+      "T00 ERR ... 2023-9-1 5:23:2 DIIs error 1.36284452128e-09\r\n",
+      "T00 ERR ... 2023-9-1 5:23:2 Delta Etot -2.97006863548e-12\r\n",
+      "T00 ERR ... 2023-9-1 5:23:2 Total Energy has converged to -2.97006864e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36284452e-09\r\n",
+      "T00 ERR ... 2023-9-1 5:23:2 Final Single Point Energy -40.2309550325 Ha\r\n",
+      "T00 ERR ... 2023-9-1 5:23:2 Final Local Exc contribution -5.18429662116 Ha\r\n",
+      "T00 ERR ... 2023-9-1 5:23:2 Final Non Local Ex contribution -1.63926628625 Ha\r\n",
       "T00 ERR ...   Orbital energies: \r\n",
       "T00 ERR ...   index occupation energy(Hartree) \r\n",
       "T00 ERR ...      0      2   -10.1479482359\r\n",
@@ -17543,17 +17543,17 @@
       "T00 ERR ...     14      0   +1.0904269123\r\n",
       "T00 ERR ...     15      0   +1.0921195005\r\n",
       "T00 ERR ...     16      0   +1.7121082860\r\n",
-      "T00 ERR ... 2023-8-25 5:25:14 Electric Dipole is[e*bohr]:\r\n",
+      "T00 ERR ... 2023-9-1 5:23:2 Electric Dipole is[e*bohr]:\r\n",
       "\t\t dx=0.0194123783367\r\n",
       "\t\t dy=0.0353603058229\r\n",
-      "\t\t dz=-0.0143020631975\r\n",
+      "\t\t dz=-0.0143020631976\r\n",
       "T00 ERR ... Writing result to temp.orb\r\n",
-      "T00 ERR ... 2023-8-25 5:25:14 DFT calculation took 2.781688918 seconds.\r\n",
-      "T00 ERR ... 2023-8-25 5:25:14 RPA level range [0:16]\r\n",
-      "T00 ERR ... 2023-8-25 5:25:14 GW  level range [0:16]\r\n",
-      "T00 ERR ... 2023-8-25 5:25:14 BSE level range occ[0:4]  virt[5:16]\r\n",
+      "T00 ERR ... 2023-9-1 5:23:2 DFT calculation took 2.652635267 seconds.\r\n",
+      "T00 ERR ... 2023-9-1 5:23:2 RPA level range [0:16]\r\n",
+      "T00 ERR ... 2023-9-1 5:23:2 GW  level range [0:16]\r\n",
+      "T00 ERR ... 2023-9-1 5:23:2 BSE level range occ[0:4]  virt[5:16]\r\n",
       "T00 ERR ...  BSE type: full\r\n",
-      "T00 ERR ... 2023-8-25 5:25:14 BSE Hamiltonian has size 120x120\r\n",
+      "T00 ERR ... 2023-9-1 5:23:2 BSE Hamiltonian has size 120x120\r\n",
       "T00 ERR ...  BSE without Hqp offdiagonal elements\r\n",
       "T00 ERR ...  Running GW as: G0W0\r\n",
       "T00 ERR ...  qp_sc_limit [Hartree]: 1e-05\r\n",
@@ -17568,26 +17568,26 @@
       "T00 ERR ...  QP solver: grid\r\n",
       "T00 ERR ...  QP grid steps: 1001\r\n",
       "T00 ERR ...  QP grid spacing: 0.001\r\n",
-      "T00 ERR ... 2023-8-25 5:25:14 Using 2 threads\r\n",
-      "T00 ERR ... 2023-8-25 5:25:14 Using native Eigen implementation, no BLAS overload \r\n",
-      "T00 ERR ... 2023-8-25 5:25:14 Molecule Coordinates [A] \r\n",
+      "T00 ERR ... 2023-9-1 5:23:2 Using 2 threads\r\n",
+      "T00 ERR ... 2023-9-1 5:23:2 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2023-9-1 5:23:2 Molecule Coordinates [A] \r\n",
       "T00 ERR ...     0    C   30.3000 1.2704 5.5205\r\n",
       "T00 ERR ...     1    H   31.2392 1.4802 6.0301\r\n",
       "T00 ERR ...     2    H   30.4910 0.6554 4.6433\r\n",
       "T00 ERR ...     3    H   29.8500 2.2100 5.2100\r\n",
       "T00 ERR ...     4    H   29.6200 0.7500 6.2000\r\n",
-      "T00 ERR ... 2023-8-25 5:25:14 DFT data was created by xtp\r\n",
-      "T00 ERR ... 2023-8-25 5:25:14 Loaded DFT Basis Set 3-21G\r\n",
-      "T00 ERR ... 2023-8-25 5:25:14 Filled DFT Basis of size 17\r\n",
-      "T00 ERR ... 2023-8-25 5:25:14 Loaded Auxbasis Set aux-def2-svp\r\n",
-      "T00 ERR ... 2023-8-25 5:25:14 Filled Auxbasis of size 104\r\n",
-      "T00 ERR ... 2023-8-25 5:25:14 Calculating Mmn_beta (3-center-repulsion x orbitals)  \r\n",
-      "T00 ERR ... 2023-8-25 5:25:14 Calculated Mmn_beta (3-center-repulsion x orbitals)  \r\n",
-      "T00 ERR ... 2023-8-25 5:25:14 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH\r\n",
-      "T00 ERR ... 2023-8-25 5:25:14 Set hybrid exchange factor: 0.25\r\n",
-      "T00 ERR ... 2023-8-25 5:25:14 Calculated exchange-correlation expectation values \r\n",
-      "T00 ERR ... 2023-8-25 5:25:14 Calculated Hartree exchange contribution\r\n",
-      "T00 ERR ... 2023-8-25 5:25:14 Scissor shifting DFT energies by: 0 Hrt\r\n",
+      "T00 ERR ... 2023-9-1 5:23:2 DFT data was created by xtp\r\n",
+      "T00 ERR ... 2023-9-1 5:23:2 Loaded DFT Basis Set 3-21G\r\n",
+      "T00 ERR ... 2023-9-1 5:23:2 Filled DFT Basis of size 17\r\n",
+      "T00 ERR ... 2023-9-1 5:23:2 Loaded Auxbasis Set aux-def2-svp\r\n",
+      "T00 ERR ... 2023-9-1 5:23:2 Filled Auxbasis of size 104\r\n",
+      "T00 ERR ... 2023-9-1 5:23:2 Calculating Mmn_beta (3-center-repulsion x orbitals)  \r\n",
+      "T00 ERR ... 2023-9-1 5:23:2 Calculated Mmn_beta (3-center-repulsion x orbitals)  \r\n",
+      "T00 ERR ... 2023-9-1 5:23:2 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH\r\n",
+      "T00 ERR ... 2023-9-1 5:23:2 Set hybrid exchange factor: 0.25\r\n",
+      "T00 ERR ... 2023-9-1 5:23:2 Calculated exchange-correlation expectation values \r\n",
+      "T00 ERR ... 2023-9-1 5:23:2 Calculated Hartree exchange contribution\r\n",
+      "T00 ERR ... 2023-9-1 5:23:2 Scissor shifting DFT energies by: 0 Hrt\r\n",
       "T00 ERR ...   ====== Perturbative quasiparticle energies (Hartree) ====== \r\n",
       "T00 ERR ...    DeltaHLGap = +0.215514 Hartree\r\n",
       "T00 ERR ...   Level =    0 DFT = -10.1479 VXC = -1.7031 S-X = -2.6689 S-C = +0.5631 GWA = -10.5506\r\n",
@@ -17607,8 +17607,8 @@
       "T00 ERR ...   Level =   14 DFT = +1.0904 VXC = -0.3953 S-X = -0.1271 S-C = -0.1730 GWA = +1.1857\r\n",
       "T00 ERR ...   Level =   15 DFT = +1.0921 VXC = -0.3946 S-X = -0.1268 S-C = -0.1726 GWA = +1.1873\r\n",
       "T00 ERR ...   Level =   16 DFT = +1.7121 VXC = -0.3559 S-X = -0.1045 S-C = -0.0297 GWA = +1.9338\r\n",
-      "T00 ERR ... 2023-8-25 5:25:14 Calculated offdiagonal part of Sigma  \r\n",
-      "T00 ERR ... 2023-8-25 5:25:14 Full quasiparticle Hamiltonian  \r\n",
+      "T00 ERR ... 2023-9-1 5:23:2 Calculated offdiagonal part of Sigma  \r\n",
+      "T00 ERR ... 2023-9-1 5:23:2 Full quasiparticle Hamiltonian  \r\n",
       "T00 ERR ...   ====== Diagonalized quasiparticle energies (Hartree) ====== \r\n",
       "T00 ERR ...   Level =    0 PQP = -10.550598 DQP = -10.550783 \r\n",
       "T00 ERR ...   Level =    1 PQP = -0.824112 DQP = -0.824556 \r\n",
@@ -17627,23 +17627,23 @@
       "T00 ERR ...   Level =   14 PQP = +1.185718 DQP = +1.191513 \r\n",
       "T00 ERR ...   Level =   15 PQP = +1.187298 DQP = +1.289817 \r\n",
       "T00 ERR ...   Level =   16 PQP = +1.933788 DQP = +1.947619 \r\n",
-      "T00 ERR ... 2023-8-25 5:25:14 Diagonalized QP Hamiltonian  \r\n",
-      "T00 ERR ... 2023-8-25 5:25:14 GW calculation took 0.203251801 seconds.\r\n",
-      "T00 ERR ... 2023-8-25 5:25:14 Setup Full triplet hamiltonian \r\n",
-      "T00 ERR ... 2023-8-25 5:25:14 Davidson Solver using 2 threads.\r\n",
-      "T00 ERR ... 2023-8-25 5:25:14 Tolerance : 0.0001\r\n",
-      "T00 ERR ... 2023-8-25 5:25:14 DPR Correction\r\n",
-      "T00 ERR ... 2023-8-25 5:25:14 Matrix size : 120x120\r\n",
-      "T00 ERR ... 2023-8-25 5:25:14 iter\tSearch Space\tNorm\r\n",
-      "T00 ERR ... 2023-8-25 5:25:14    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:25:14    1           35 \t 1.41e-02 \t  0.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:25:14    2           50 \t 8.59e-04 \t 10.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:25:14    3           62 \t 2.81e-05 \t 100.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:25:14 Davidson converged after 3 iterations.\r\n",
-      "T00 ERR ... 2023-8-25 5:25:14-----------------------------------\r\n",
-      "T00 ERR ... 2023-8-25 5:25:14- Davidson ran for 0.011636184secs.\r\n",
-      "T00 ERR ... 2023-8-25 5:25:14-----------------------------------\r\n",
-      "T00 ERR ... 2023-8-25 5:25:14 Solved BSE for triplets \r\n",
+      "T00 ERR ... 2023-9-1 5:23:2 Diagonalized QP Hamiltonian  \r\n",
+      "T00 ERR ... 2023-9-1 5:23:2 GW calculation took 0.186851667 seconds.\r\n",
+      "T00 ERR ... 2023-9-1 5:23:2 Setup Full triplet hamiltonian \r\n",
+      "T00 ERR ... 2023-9-1 5:23:2 Davidson Solver using 2 threads.\r\n",
+      "T00 ERR ... 2023-9-1 5:23:2 Tolerance : 0.0001\r\n",
+      "T00 ERR ... 2023-9-1 5:23:2 DPR Correction\r\n",
+      "T00 ERR ... 2023-9-1 5:23:2 Matrix size : 120x120\r\n",
+      "T00 ERR ... 2023-9-1 5:23:2 iter\tSearch Space\tNorm\r\n",
+      "T00 ERR ... 2023-9-1 5:23:2    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:23:2    1           35 \t 1.41e-02 \t  0.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:23:2    2           50 \t 8.59e-04 \t 10.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:23:2    3           62 \t 2.81e-05 \t 100.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:23:2 Davidson converged after 3 iterations.\r\n",
+      "T00 ERR ... 2023-9-1 5:23:2-----------------------------------\r\n",
+      "T00 ERR ... 2023-9-1 5:23:2- Davidson ran for 0.011580616secs.\r\n",
+      "T00 ERR ... 2023-9-1 5:23:2-----------------------------------\r\n",
+      "T00 ERR ... 2023-9-1 5:23:2 Solved BSE for triplets \r\n",
       "T00 ERR ...   ====== triplet energies (eV) ====== \r\n",
       "T00 ERR ...   T =    1 Omega = +11.590329093675 eV  lamdba = +106.99 nm <FT> = +22.7897 <K_d> = -11.1994\r\n",
       "T00 ERR ...    \r\n",
@@ -17659,7 +17659,7 @@
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =    7 Omega = +13.943372794006 eV  lamdba = +88.93 nm <FT> = +22.3953 <K_d> = -8.4519\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =    8 Omega = +14.129601334527 eV  lamdba = +87.76 nm <FT> = +22.7313 <K_d> = -8.6017\r\n",
+      "T00 ERR ...   T =    8 Omega = +14.129601334528 eV  lamdba = +87.76 nm <FT> = +22.7313 <K_d> = -8.6017\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+1    : 72.0%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =    9 Omega = +14.226411027887 eV  lamdba = +87.16 nm <FT> = +22.8418 <K_d> = -8.6154\r\n",
@@ -17667,24 +17667,24 @@
       "T00 ERR ...   T =   10 Omega = +14.374764553030 eV  lamdba = +86.26 nm <FT> = +22.8661 <K_d> = -8.4913\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+2    : 56.0%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ... 2023-8-25 5:25:14 Setup Full singlet hamiltonian \r\n",
-      "T00 ERR ... 2023-8-25 5:25:14 Davidson Solver using 2 threads.\r\n",
-      "T00 ERR ... 2023-8-25 5:25:14 Tolerance : 0.0001\r\n",
-      "T00 ERR ... 2023-8-25 5:25:14 DPR Correction\r\n",
-      "T00 ERR ... 2023-8-25 5:25:14 Matrix size : 120x120\r\n",
-      "T00 ERR ... 2023-8-25 5:25:14 iter\tSearch Space\tNorm\r\n",
-      "T00 ERR ... 2023-8-25 5:25:14    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:25:14    1           35 \t 1.29e-02 \t  0.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:25:14    2           50 \t 9.32e-04 \t 40.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:25:14    3           61 \t 3.38e-05 \t 100.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:25:14 Davidson converged after 3 iterations.\r\n",
-      "T00 ERR ... 2023-8-25 5:25:14-----------------------------------\r\n",
-      "T00 ERR ... 2023-8-25 5:25:14- Davidson ran for 0.012994605secs.\r\n",
-      "T00 ERR ... 2023-8-25 5:25:14-----------------------------------\r\n",
-      "T00 ERR ... 2023-8-25 5:25:14 Solved BSE for singlets \r\n",
+      "T00 ERR ... 2023-9-1 5:23:2 Setup Full singlet hamiltonian \r\n",
+      "T00 ERR ... 2023-9-1 5:23:2 Davidson Solver using 2 threads.\r\n",
+      "T00 ERR ... 2023-9-1 5:23:2 Tolerance : 0.0001\r\n",
+      "T00 ERR ... 2023-9-1 5:23:2 DPR Correction\r\n",
+      "T00 ERR ... 2023-9-1 5:23:2 Matrix size : 120x120\r\n",
+      "T00 ERR ... 2023-9-1 5:23:2 iter\tSearch Space\tNorm\r\n",
+      "T00 ERR ... 2023-9-1 5:23:2    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:23:2    1           35 \t 1.29e-02 \t  0.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:23:2    2           50 \t 9.32e-04 \t 40.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:23:2    3           61 \t 3.38e-05 \t 100.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:23:2 Davidson converged after 3 iterations.\r\n",
+      "T00 ERR ... 2023-9-1 5:23:2-----------------------------------\r\n",
+      "T00 ERR ... 2023-9-1 5:23:2- Davidson ran for 0.012687118secs.\r\n",
+      "T00 ERR ... 2023-9-1 5:23:2-----------------------------------\r\n",
+      "T00 ERR ... 2023-9-1 5:23:2 Solved BSE for singlets \r\n",
       "T00 ERR ...   ====== singlet energies (eV) ====== \r\n",
       "T00 ERR ...   S =    1 Omega = +13.838499953471 eV  lamdba = +89.61 nm <FT> = +21.2209 <K_x> = +0.9775 <K_d> = -8.3599\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.5303 dy = +0.4087 dz = -0.3397 |d|^2 = +0.5637 f = +0.1911\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.5303 dy = -0.4087 dz = +0.3397 |d|^2 = +0.5637 f = +0.1911\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+0    : 98.7%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    2 Omega = +13.899865540830 eV  lamdba = +89.21 nm <FT> = +21.2939 <K_x> = +1.0286 <K_d> = -8.4226\r\n",
@@ -17696,7 +17696,7 @@
       "T00 ERR ...            HOMO-2   -> LUMO+0    : 97.5%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    4 Omega = +14.551114195996 eV  lamdba = +85.22 nm <FT> = +22.7161 <K_x> = +0.3388 <K_d> = -8.5038\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1704 dy = -0.0703 dz = +0.0444 |d|^2 = +0.0360 f = +0.0128\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1704 dy = +0.0703 dz = -0.0444 |d|^2 = +0.0360 f = +0.0128\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+1    : 77.0%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    5 Omega = +14.601148896628 eV  lamdba = +84.92 nm <FT> = +22.7821 <K_x> = +0.3234 <K_d> = -8.5043\r\n",
@@ -17721,42 +17721,42 @@
       "T00 ERR ...   S =   10 Omega = +16.031818467738 eV  lamdba = +77.35 nm <FT> = +23.2251 <K_x> = +2.2798 <K_d> = -9.4731\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.4416 dy = +1.0821 dz = +0.8251 |d|^2 = +2.0467 f = +0.8039\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:25:14 BSE calculation took 0.028229544 seconds.\r\n",
-      "T00 ERR ... 2023-8-25 5:25:14 GWBSE calculation finished \r\n",
+      "T00 ERR ... 2023-9-1 5:23:2 BSE calculation took 0.036934453 seconds.\r\n",
+      "T00 ERR ... 2023-9-1 5:23:2 GWBSE calculation finished \r\n",
       "T00 ERR ... Next State is: s1\r\n",
-      "T00 ERR ... 2023-8-25 5:25:14 Evaluating polarregion 1\r\n",
-      "T00 ERR ... 2023-8-25 5:25:14 Evaluating interaction between polarregion 1 and qmregion 0\r\n",
+      "T00 ERR ... 2023-9-1 5:23:2 Evaluating polarregion 1\r\n",
+      "T00 ERR ... 2023-9-1 5:23:2 Evaluating interaction between polarregion 1 and qmregion 0\r\n",
       "T00 ERR ... Next State is: s1\r\n",
-      "T00 ERR ... 2023-8-25 5:25:15 Evaluating interaction between polarregion 1 and staticregion 2\r\n",
-      "T00 ERR ... 2023-8-25 5:25:15 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n",
-      "T00 ERR ... 2023-8-25 5:25:15 CG: #iterations: 0, estimated error: 2.596392201e-05\r\n",
+      "T00 ERR ... 2023-9-1 5:23:3 Evaluating interaction between polarregion 1 and staticregion 2\r\n",
+      "T00 ERR ... 2023-9-1 5:23:3 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n",
+      "T00 ERR ... 2023-9-1 5:23:3 CG: #iterations: 0, estimated error: 2.5963922139e-05\r\n",
       "T00 ERR ...   Total static energy [hrt]= 0.0009102654542\r\n",
       "T00 ERR ...   Total polar energy [hrt]= 0.0008150807097\r\n",
       "T00 ERR ...  Total energy [hrt]= 0.001725346164\r\n",
-      "T00 ERR ... 2023-8-25 5:25:15 Evaluating staticregion 2\r\n",
-      "T00 ERR ... 2023-8-25 5:25:15 Writing checkpoint to checkpoint_iter_12.hdf5\r\n",
-      "T00 ERR ...  Region:qmregion 0 is not converged deltaE=6.057401336e-07 RMS Dmat=1.562126847e-05 MaxDmat=8.998903983e-05\r\n",
-      "T00 ERR ... 2023-8-25 5:25:15 Region:polarregion 1 is converged deltaE=1.407804555e-07\r\n",
-      "T00 ERR ... 2023-8-25 5:25:15 --Total Energy all regions -39.72067419\r\n",
-      "T00 ERR ... 2023-8-25 5:25:15 --Inter Region SCF Iteration 13 of 50\r\n",
-      "T00 ERR ... 2023-8-25 5:25:15 Evaluating qmregion 0\r\n",
-      "T00 ERR ... 2023-8-25 5:25:15 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
-      "T00 ERR ... 2023-8-25 5:25:15 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
+      "T00 ERR ... 2023-9-1 5:23:3 Evaluating staticregion 2\r\n",
+      "T00 ERR ... 2023-9-1 5:23:3 Writing checkpoint to checkpoint_iter_12.hdf5\r\n",
+      "T00 ERR ...  Region:qmregion 0 is not converged deltaE=6.057401123e-07 RMS Dmat=1.562126857e-05 MaxDmat=8.998904038e-05\r\n",
+      "T00 ERR ... 2023-9-1 5:23:3 Region:polarregion 1 is converged deltaE=1.407804567e-07\r\n",
+      "T00 ERR ... 2023-9-1 5:23:3 --Total Energy all regions -39.72067419\r\n",
+      "T00 ERR ... 2023-9-1 5:23:3 --Inter Region SCF Iteration 13 of 50\r\n",
+      "T00 ERR ... 2023-9-1 5:23:3 Evaluating qmregion 0\r\n",
+      "T00 ERR ... 2023-9-1 5:23:3 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
+      "T00 ERR ... 2023-9-1 5:23:3 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
       "T00 ERR ... Running DFT calculation\r\n",
-      "T00 ERR ... 2023-8-25 5:25:15 Using 2 threads\r\n",
-      "T00 ERR ... 2023-8-25 5:25:15 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2023-9-1 5:23:3 Using 2 threads\r\n",
+      "T00 ERR ... 2023-9-1 5:23:3 Using native Eigen implementation, no BLAS overload \r\n",
       "T00 ERR ...  Molecule Coordinates [A] \r\n",
       "T00 ERR ...   C   +30.3000 +1.2704 +5.5205\r\n",
       "T00 ERR ...   H   +31.2392 +1.4802 +6.0301\r\n",
       "T00 ERR ...   H   +30.4910 +0.6554 +4.6433\r\n",
       "T00 ERR ...   H   +29.8500 +2.2100 +5.2100\r\n",
       "T00 ERR ...   H   +29.6200 +0.7500 +6.2000\r\n",
-      "T00 ERR ... 2023-8-25 5:25:15 Loaded DFT Basis Set 3-21G with 17 functions\r\n",
-      "T00 ERR ... 2023-8-25 5:25:15 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
-      "T00 ERR ... 2023-8-25 5:25:15 Total number of electrons: 10\r\n",
-      "T00 ERR ... 2023-8-25 5:25:15 Smallest value of AOOverlap matrix is 0.03364074275\r\n",
-      "T00 ERR ... 2023-8-25 5:25:15 Removed 0 basisfunction from inverse overlap matrix\r\n",
-      "T00 ERR ... 2023-8-25 5:25:15 Convergence Options:\r\n",
+      "T00 ERR ... 2023-9-1 5:23:3 Loaded DFT Basis Set 3-21G with 17 functions\r\n",
+      "T00 ERR ... 2023-9-1 5:23:3 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
+      "T00 ERR ... 2023-9-1 5:23:3 Total number of electrons: 10\r\n",
+      "T00 ERR ... 2023-9-1 5:23:3 Smallest value of AOOverlap matrix is 0.03364074275\r\n",
+      "T00 ERR ... 2023-9-1 5:23:3 Removed 0 basisfunction from inverse overlap matrix\r\n",
+      "T00 ERR ... 2023-9-1 5:23:3 Convergence Options:\r\n",
       "T00 ERR ... \t\t Delta E [Ha]: 1e-07\r\n",
       "T00 ERR ... \t\t DIIS max error: 1e-07\r\n",
       "T00 ERR ... \t\t DIIS histlength: 20\r\n",
@@ -17766,10 +17766,10 @@
       "T00 ERR ... \t\t Levelshift[Ha]: 0\r\n",
       "T00 ERR ... \t\t Levelshift end: 0.2\r\n",
       "T00 ERR ... \t\t Mixing Parameter alpha: 0.7\r\n",
-      "T00 ERR ... 2023-8-25 5:25:15 Setup invariant parts of Electron Repulsion integrals \r\n",
-      "T00 ERR ... 2023-8-25 5:25:15 Constructed independent particle hamiltonian \r\n",
-      "T00 ERR ... 2023-8-25 5:25:15 Nuclear Repulsion Energy is 13.4434088\r\n",
-      "T00 ERR ... 2023-8-25 5:25:15 1350 External sites\r\n",
+      "T00 ERR ... 2023-9-1 5:23:3 Setup invariant parts of Electron Repulsion integrals \r\n",
+      "T00 ERR ... 2023-9-1 5:23:3 Constructed independent particle hamiltonian \r\n",
+      "T00 ERR ... 2023-9-1 5:23:3 Nuclear Repulsion Energy is 13.4434088\r\n",
+      "T00 ERR ... 2023-9-1 5:23:3 1350 External sites\r\n",
       "T00 ERR ...  Name      Coordinates[a0]     charge[e]         dipole[e*a0]    \r\n",
       "T00 ERR ...   C   +63.8902 +7.9543 +11.0171   -0.3282   +0.0090 +0.0011 -0.0060\r\n",
       "T00 ERR ...   H   +62.3892 +6.5470 +10.9796   +0.0824   +0.0094 +0.0029 -0.0001\r\n",
@@ -17823,78 +17823,78 @@
       "T00 ERR ...   H   +63.3627 +17.1020 +18.3492   +0.0819   -0.0014 -0.0005 +0.0014\r\n",
       "T00 ERR ...               ... (1300 sites not displayed)\r\n",
       "\r\n",
-      "T00 ERR ... 2023-8-25 5:25:15 Filled DFT external multipole potential matrix\r\n",
-      "T00 ERR ... 2023-8-25 5:25:15 Nuclei-external site interaction energy 0.0204347161\r\n",
-      "T00 ERR ... 2023-8-25 5:25:15 Using hybrid functional with alpha=0.25\r\n",
-      "T00 ERR ... 2023-8-25 5:25:15 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
-      "T00 ERR ... 2023-8-25 5:25:15 Setup Initial Guess using: atom\r\n",
-      "T00 ERR ... 2023-8-25 5:25:15 Calculating atom density for Cadding at \r\n",
+      "T00 ERR ... 2023-9-1 5:23:3 Filled DFT external multipole potential matrix\r\n",
+      "T00 ERR ... 2023-9-1 5:23:3 Nuclei-external site interaction energy 0.0204347161\r\n",
+      "T00 ERR ... 2023-9-1 5:23:3 Using hybrid functional with alpha=0.25\r\n",
+      "T00 ERR ... 2023-9-1 5:23:3 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
+      "T00 ERR ... 2023-9-1 5:23:3 Setup Initial Guess using: atom\r\n",
+      "T00 ERR ... 2023-9-1 5:23:3 Calculating atom density for Cadding at \r\n",
       " position\r\n",
       "\r\n",
-      "T00 ERR ... 2023-8-25 5:25:16 Calculating atom density for Hadding at \r\n",
+      "T00 ERR ... 2023-9-1 5:23:4 Calculating atom density for Hadding at \r\n",
       " position\r\n",
       "\r\n",
-      "T00 ERR ... 2023-8-25 5:25:16 STARTING SCF cycle\r\n",
+      "T00 ERR ... 2023-9-1 5:23:4 STARTING SCF cycle\r\n",
       "T00 ERR ...  --------------------------------------------------------------------------\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:25:16 Iteration 1 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:25:16 Total Energy -40.1456570578\r\n",
-      "T00 ERR ... 2023-8-25 5:25:16 DIIs error 0.219656567344\r\n",
-      "T00 ERR ... 2023-8-25 5:25:16 Delta Etot 0\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:25:16 Iteration 2 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:25:17 Total Energy -40.1815754588\r\n",
-      "T00 ERR ... 2023-8-25 5:25:17 DIIs error 0.128764126813\r\n",
-      "T00 ERR ... 2023-8-25 5:25:17 Delta Etot -0.0359184010677\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:25:17 Iteration 3 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:25:17 Total Energy -40.1980496847\r\n",
-      "T00 ERR ... 2023-8-25 5:25:17 DIIs error 0.0793380634538\r\n",
-      "T00 ERR ... 2023-8-25 5:25:17 Delta Etot -0.016474225885\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:25:17 Iteration 4 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:25:17 Total Energy -40.2287104007\r\n",
-      "T00 ERR ... 2023-8-25 5:25:17 DIIs error 0.0296185567801\r\n",
-      "T00 ERR ... 2023-8-25 5:25:17 Delta Etot -0.0306607159878\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:25:17 Iteration 5 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:25:17 Total Energy -40.228602519\r\n",
-      "T00 ERR ... 2023-8-25 5:25:17 DIIs error 0.0311986040824\r\n",
-      "T00 ERR ... 2023-8-25 5:25:17 Delta Etot 0.000107881740597\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:25:17 Iteration 6 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:25:17 Total Energy -40.2309538495\r\n",
-      "T00 ERR ... 2023-8-25 5:25:17 DIIs error 0.000318945907436\r\n",
-      "T00 ERR ... 2023-8-25 5:25:17 Delta Etot -0.00235133051964\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:25:17 Iteration 7 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:25:17 Total Energy -40.2309541044\r\n",
-      "T00 ERR ... 2023-8-25 5:25:17 DIIs error 2.04295312834e-05\r\n",
-      "T00 ERR ... 2023-8-25 5:25:17 Delta Etot -2.54894473528e-07\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:25:17 Iteration 8 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:25:17 Total Energy -40.2309541046\r\n",
-      "T00 ERR ... 2023-8-25 5:25:17 DIIs error 1.08203733478e-05\r\n",
-      "T00 ERR ... 2023-8-25 5:25:17 Delta Etot -2.43019826485e-10\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:25:17 Iteration 9 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:25:17 Total Energy -40.230954105\r\n",
-      "T00 ERR ... 2023-8-25 5:25:17 DIIs error 3.50031735822e-06\r\n",
-      "T00 ERR ... 2023-8-25 5:25:17 Delta Etot -3.88808985008e-10\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:25:17 Iteration 10 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:25:18 Total Energy -40.2309541051\r\n",
-      "T00 ERR ... 2023-8-25 5:25:18 DIIs error 9.09470051076e-07\r\n",
-      "T00 ERR ... 2023-8-25 5:25:18 Delta Etot -4.54036808151e-11\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:25:18 Iteration 11 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:25:18 Total Energy -40.2309541051\r\n",
-      "T00 ERR ... 2023-8-25 5:25:18 DIIs error 1.36280703566e-09\r\n",
-      "T00 ERR ... 2023-8-25 5:25:18 Delta Etot -2.95585778076e-12\r\n",
-      "T00 ERR ... 2023-8-25 5:25:18 Total Energy has converged to -2.95585778e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36280704e-09\r\n",
-      "T00 ERR ... 2023-8-25 5:25:18 Final Single Point Energy -40.2309541051 Ha\r\n",
-      "T00 ERR ... 2023-8-25 5:25:18 Final Local Exc contribution -5.18429662085 Ha\r\n",
-      "T00 ERR ... 2023-8-25 5:25:18 Final Non Local Ex contribution -1.63926628612 Ha\r\n",
+      "T00 ERR ... 2023-9-1 5:23:4 Iteration 1 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:23:4 Total Energy -40.1456570578\r\n",
+      "T00 ERR ... 2023-9-1 5:23:4 DIIs error 0.219656567344\r\n",
+      "T00 ERR ... 2023-9-1 5:23:4 Delta Etot 0\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:23:4 Iteration 2 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:23:5 Total Energy -40.1815754588\r\n",
+      "T00 ERR ... 2023-9-1 5:23:5 DIIs error 0.128764126813\r\n",
+      "T00 ERR ... 2023-9-1 5:23:5 Delta Etot -0.0359184010677\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:23:5 Iteration 3 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:23:5 Total Energy -40.1980496847\r\n",
+      "T00 ERR ... 2023-9-1 5:23:5 DIIs error 0.0793380634538\r\n",
+      "T00 ERR ... 2023-9-1 5:23:5 Delta Etot -0.016474225885\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:23:5 Iteration 4 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:23:5 Total Energy -40.2287104007\r\n",
+      "T00 ERR ... 2023-9-1 5:23:5 DIIs error 0.0296185567801\r\n",
+      "T00 ERR ... 2023-9-1 5:23:5 Delta Etot -0.0306607159878\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:23:5 Iteration 5 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:23:5 Total Energy -40.228602519\r\n",
+      "T00 ERR ... 2023-9-1 5:23:5 DIIs error 0.0311986040824\r\n",
+      "T00 ERR ... 2023-9-1 5:23:5 Delta Etot 0.000107881740583\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:23:5 Iteration 6 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:23:5 Total Energy -40.2309538495\r\n",
+      "T00 ERR ... 2023-9-1 5:23:5 DIIs error 0.00031894590741\r\n",
+      "T00 ERR ... 2023-9-1 5:23:5 Delta Etot -0.00235133051964\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:23:5 Iteration 7 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:23:5 Total Energy -40.2309541044\r\n",
+      "T00 ERR ... 2023-9-1 5:23:5 DIIs error 2.04295313074e-05\r\n",
+      "T00 ERR ... 2023-9-1 5:23:5 Delta Etot -2.54894438001e-07\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:23:5 Iteration 8 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:23:5 Total Energy -40.2309541046\r\n",
+      "T00 ERR ... 2023-9-1 5:23:5 DIIs error 1.08203733717e-05\r\n",
+      "T00 ERR ... 2023-9-1 5:23:5 Delta Etot -2.43012721057e-10\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:23:5 Iteration 9 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:23:5 Total Energy -40.230954105\r\n",
+      "T00 ERR ... 2023-9-1 5:23:5 DIIs error 3.50031738161e-06\r\n",
+      "T00 ERR ... 2023-9-1 5:23:5 Delta Etot -3.88922671846e-10\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:23:5 Iteration 10 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:23:5 Total Energy -40.2309541051\r\n",
+      "T00 ERR ... 2023-9-1 5:23:5 DIIs error 9.09470099235e-07\r\n",
+      "T00 ERR ... 2023-9-1 5:23:5 Delta Etot -4.53184156868e-11\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:23:5 Iteration 11 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:23:6 Total Energy -40.2309541051\r\n",
+      "T00 ERR ... 2023-9-1 5:23:6 DIIs error 1.36283014218e-09\r\n",
+      "T00 ERR ... 2023-9-1 5:23:6 Delta Etot -2.9487523534e-12\r\n",
+      "T00 ERR ... 2023-9-1 5:23:6 Total Energy has converged to -2.94875235e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36283014e-09\r\n",
+      "T00 ERR ... 2023-9-1 5:23:6 Final Single Point Energy -40.2309541051 Ha\r\n",
+      "T00 ERR ... 2023-9-1 5:23:6 Final Local Exc contribution -5.18429662085 Ha\r\n",
+      "T00 ERR ... 2023-9-1 5:23:6 Final Non Local Ex contribution -1.63926628612 Ha\r\n",
       "T00 ERR ...   Orbital energies: \r\n",
       "T00 ERR ...   index occupation energy(Hartree) \r\n",
       "T00 ERR ...      0      2   -10.1479481419\r\n",
@@ -17914,17 +17914,17 @@
       "T00 ERR ...     14      0   +1.0904272018\r\n",
       "T00 ERR ...     15      0   +1.0921195649\r\n",
       "T00 ERR ...     16      0   +1.7121083820\r\n",
-      "T00 ERR ... 2023-8-25 5:25:18 Electric Dipole is[e*bohr]:\r\n",
+      "T00 ERR ... 2023-9-1 5:23:6 Electric Dipole is[e*bohr]:\r\n",
       "\t\t dx=0.0194153826546\r\n",
       "\t\t dy=0.0353605995109\r\n",
       "\t\t dz=-0.0143024467086\r\n",
       "T00 ERR ... Writing result to temp.orb\r\n",
-      "T00 ERR ... 2023-8-25 5:25:18 DFT calculation took 2.771622959 seconds.\r\n",
-      "T00 ERR ... 2023-8-25 5:25:18 RPA level range [0:16]\r\n",
-      "T00 ERR ... 2023-8-25 5:25:18 GW  level range [0:16]\r\n",
-      "T00 ERR ... 2023-8-25 5:25:18 BSE level range occ[0:4]  virt[5:16]\r\n",
+      "T00 ERR ... 2023-9-1 5:23:6 DFT calculation took 2.628152462 seconds.\r\n",
+      "T00 ERR ... 2023-9-1 5:23:6 RPA level range [0:16]\r\n",
+      "T00 ERR ... 2023-9-1 5:23:6 GW  level range [0:16]\r\n",
+      "T00 ERR ... 2023-9-1 5:23:6 BSE level range occ[0:4]  virt[5:16]\r\n",
       "T00 ERR ...  BSE type: full\r\n",
-      "T00 ERR ... 2023-8-25 5:25:18 BSE Hamiltonian has size 120x120\r\n",
+      "T00 ERR ... 2023-9-1 5:23:6 BSE Hamiltonian has size 120x120\r\n",
       "T00 ERR ...  BSE without Hqp offdiagonal elements\r\n",
       "T00 ERR ...  Running GW as: G0W0\r\n",
       "T00 ERR ...  qp_sc_limit [Hartree]: 1e-05\r\n",
@@ -17939,26 +17939,26 @@
       "T00 ERR ...  QP solver: grid\r\n",
       "T00 ERR ...  QP grid steps: 1001\r\n",
       "T00 ERR ...  QP grid spacing: 0.001\r\n",
-      "T00 ERR ... 2023-8-25 5:25:18 Using 2 threads\r\n",
-      "T00 ERR ... 2023-8-25 5:25:18 Using native Eigen implementation, no BLAS overload \r\n",
-      "T00 ERR ... 2023-8-25 5:25:18 Molecule Coordinates [A] \r\n",
+      "T00 ERR ... 2023-9-1 5:23:6 Using 2 threads\r\n",
+      "T00 ERR ... 2023-9-1 5:23:6 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2023-9-1 5:23:6 Molecule Coordinates [A] \r\n",
       "T00 ERR ...     0    C   30.3000 1.2704 5.5205\r\n",
       "T00 ERR ...     1    H   31.2392 1.4802 6.0301\r\n",
       "T00 ERR ...     2    H   30.4910 0.6554 4.6433\r\n",
       "T00 ERR ...     3    H   29.8500 2.2100 5.2100\r\n",
       "T00 ERR ...     4    H   29.6200 0.7500 6.2000\r\n",
-      "T00 ERR ... 2023-8-25 5:25:18 DFT data was created by xtp\r\n",
-      "T00 ERR ... 2023-8-25 5:25:18 Loaded DFT Basis Set 3-21G\r\n",
-      "T00 ERR ... 2023-8-25 5:25:18 Filled DFT Basis of size 17\r\n",
-      "T00 ERR ... 2023-8-25 5:25:18 Loaded Auxbasis Set aux-def2-svp\r\n",
-      "T00 ERR ... 2023-8-25 5:25:18 Filled Auxbasis of size 104\r\n",
-      "T00 ERR ... 2023-8-25 5:25:18 Calculating Mmn_beta (3-center-repulsion x orbitals)  \r\n",
-      "T00 ERR ... 2023-8-25 5:25:18 Calculated Mmn_beta (3-center-repulsion x orbitals)  \r\n",
-      "T00 ERR ... 2023-8-25 5:25:18 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH\r\n",
-      "T00 ERR ... 2023-8-25 5:25:18 Set hybrid exchange factor: 0.25\r\n",
-      "T00 ERR ... 2023-8-25 5:25:18 Calculated exchange-correlation expectation values \r\n",
-      "T00 ERR ... 2023-8-25 5:25:18 Calculated Hartree exchange contribution\r\n",
-      "T00 ERR ... 2023-8-25 5:25:18 Scissor shifting DFT energies by: 0 Hrt\r\n",
+      "T00 ERR ... 2023-9-1 5:23:6 DFT data was created by xtp\r\n",
+      "T00 ERR ... 2023-9-1 5:23:6 Loaded DFT Basis Set 3-21G\r\n",
+      "T00 ERR ... 2023-9-1 5:23:6 Filled DFT Basis of size 17\r\n",
+      "T00 ERR ... 2023-9-1 5:23:6 Loaded Auxbasis Set aux-def2-svp\r\n",
+      "T00 ERR ... 2023-9-1 5:23:6 Filled Auxbasis of size 104\r\n",
+      "T00 ERR ... 2023-9-1 5:23:6 Calculating Mmn_beta (3-center-repulsion x orbitals)  \r\n",
+      "T00 ERR ... 2023-9-1 5:23:6 Calculated Mmn_beta (3-center-repulsion x orbitals)  \r\n",
+      "T00 ERR ... 2023-9-1 5:23:6 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH\r\n",
+      "T00 ERR ... 2023-9-1 5:23:6 Set hybrid exchange factor: 0.25\r\n",
+      "T00 ERR ... 2023-9-1 5:23:6 Calculated exchange-correlation expectation values \r\n",
+      "T00 ERR ... 2023-9-1 5:23:6 Calculated Hartree exchange contribution\r\n",
+      "T00 ERR ... 2023-9-1 5:23:6 Scissor shifting DFT energies by: 0 Hrt\r\n",
       "T00 ERR ...   ====== Perturbative quasiparticle energies (Hartree) ====== \r\n",
       "T00 ERR ...    DeltaHLGap = +0.215514 Hartree\r\n",
       "T00 ERR ...   Level =    0 DFT = -10.1479 VXC = -1.7031 S-X = -2.6689 S-C = +0.5631 GWA = -10.5506\r\n",
@@ -17978,8 +17978,8 @@
       "T00 ERR ...   Level =   14 DFT = +1.0904 VXC = -0.3953 S-X = -0.1271 S-C = -0.1730 GWA = +1.1857\r\n",
       "T00 ERR ...   Level =   15 DFT = +1.0921 VXC = -0.3946 S-X = -0.1268 S-C = -0.1726 GWA = +1.1873\r\n",
       "T00 ERR ...   Level =   16 DFT = +1.7121 VXC = -0.3559 S-X = -0.1045 S-C = -0.0297 GWA = +1.9338\r\n",
-      "T00 ERR ... 2023-8-25 5:25:18 Calculated offdiagonal part of Sigma  \r\n",
-      "T00 ERR ... 2023-8-25 5:25:18 Full quasiparticle Hamiltonian  \r\n",
+      "T00 ERR ... 2023-9-1 5:23:6 Calculated offdiagonal part of Sigma  \r\n",
+      "T00 ERR ... 2023-9-1 5:23:6 Full quasiparticle Hamiltonian  \r\n",
       "T00 ERR ...   ====== Diagonalized quasiparticle energies (Hartree) ====== \r\n",
       "T00 ERR ...   Level =    0 PQP = -10.550598 DQP = -10.550783 \r\n",
       "T00 ERR ...   Level =    1 PQP = -0.824112 DQP = -0.824556 \r\n",
@@ -17998,23 +17998,23 @@
       "T00 ERR ...   Level =   14 PQP = +1.185718 DQP = +1.191513 \r\n",
       "T00 ERR ...   Level =   15 PQP = +1.187298 DQP = +1.289817 \r\n",
       "T00 ERR ...   Level =   16 PQP = +1.933789 DQP = +1.947619 \r\n",
-      "T00 ERR ... 2023-8-25 5:25:18 Diagonalized QP Hamiltonian  \r\n",
-      "T00 ERR ... 2023-8-25 5:25:18 GW calculation took 0.203650808 seconds.\r\n",
-      "T00 ERR ... 2023-8-25 5:25:18 Setup Full triplet hamiltonian \r\n",
-      "T00 ERR ... 2023-8-25 5:25:18 Davidson Solver using 2 threads.\r\n",
-      "T00 ERR ... 2023-8-25 5:25:18 Tolerance : 0.0001\r\n",
-      "T00 ERR ... 2023-8-25 5:25:18 DPR Correction\r\n",
-      "T00 ERR ... 2023-8-25 5:25:18 Matrix size : 120x120\r\n",
-      "T00 ERR ... 2023-8-25 5:25:18 iter\tSearch Space\tNorm\r\n",
-      "T00 ERR ... 2023-8-25 5:25:18    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:25:18    1           35 \t 1.41e-02 \t  0.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:25:18    2           50 \t 8.59e-04 \t 10.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:25:18    3           62 \t 2.81e-05 \t 100.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:25:18 Davidson converged after 3 iterations.\r\n",
-      "T00 ERR ... 2023-8-25 5:25:18-----------------------------------\r\n",
-      "T00 ERR ... 2023-8-25 5:25:18- Davidson ran for 0.011678184secs.\r\n",
-      "T00 ERR ... 2023-8-25 5:25:18-----------------------------------\r\n",
-      "T00 ERR ... 2023-8-25 5:25:18 Solved BSE for triplets \r\n",
+      "T00 ERR ... 2023-9-1 5:23:6 Diagonalized QP Hamiltonian  \r\n",
+      "T00 ERR ... 2023-9-1 5:23:6 GW calculation took 0.18869177 seconds.\r\n",
+      "T00 ERR ... 2023-9-1 5:23:6 Setup Full triplet hamiltonian \r\n",
+      "T00 ERR ... 2023-9-1 5:23:6 Davidson Solver using 2 threads.\r\n",
+      "T00 ERR ... 2023-9-1 5:23:6 Tolerance : 0.0001\r\n",
+      "T00 ERR ... 2023-9-1 5:23:6 DPR Correction\r\n",
+      "T00 ERR ... 2023-9-1 5:23:6 Matrix size : 120x120\r\n",
+      "T00 ERR ... 2023-9-1 5:23:6 iter\tSearch Space\tNorm\r\n",
+      "T00 ERR ... 2023-9-1 5:23:6    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:23:6    1           35 \t 1.41e-02 \t  0.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:23:6    2           50 \t 8.59e-04 \t 10.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:23:6    3           62 \t 2.81e-05 \t 100.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:23:6 Davidson converged after 3 iterations.\r\n",
+      "T00 ERR ... 2023-9-1 5:23:6-----------------------------------\r\n",
+      "T00 ERR ... 2023-9-1 5:23:6- Davidson ran for 0.011565017secs.\r\n",
+      "T00 ERR ... 2023-9-1 5:23:6-----------------------------------\r\n",
+      "T00 ERR ... 2023-9-1 5:23:6 Solved BSE for triplets \r\n",
       "T00 ERR ...   ====== triplet energies (eV) ====== \r\n",
       "T00 ERR ...   T =    1 Omega = +11.590322009246 eV  lamdba = +106.99 nm <FT> = +22.7896 <K_d> = -11.1994\r\n",
       "T00 ERR ...    \r\n",
@@ -18035,39 +18035,39 @@
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =    9 Omega = +14.226413303831 eV  lamdba = +87.16 nm <FT> = +22.8418 <K_d> = -8.6154\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   10 Omega = +14.374769677449 eV  lamdba = +86.26 nm <FT> = +22.8661 <K_d> = -8.4913\r\n",
+      "T00 ERR ...   T =   10 Omega = +14.374769677448 eV  lamdba = +86.26 nm <FT> = +22.8661 <K_d> = -8.4913\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+2    : 56.0%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ... 2023-8-25 5:25:18 Setup Full singlet hamiltonian \r\n",
-      "T00 ERR ... 2023-8-25 5:25:18 Davidson Solver using 2 threads.\r\n",
-      "T00 ERR ... 2023-8-25 5:25:18 Tolerance : 0.0001\r\n",
-      "T00 ERR ... 2023-8-25 5:25:18 DPR Correction\r\n",
-      "T00 ERR ... 2023-8-25 5:25:18 Matrix size : 120x120\r\n",
-      "T00 ERR ... 2023-8-25 5:25:18 iter\tSearch Space\tNorm\r\n",
-      "T00 ERR ... 2023-8-25 5:25:18    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:25:18    1           35 \t 1.29e-02 \t  0.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:25:18    2           50 \t 9.32e-04 \t 40.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:25:18    3           61 \t 3.38e-05 \t 100.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:25:18 Davidson converged after 3 iterations.\r\n",
-      "T00 ERR ... 2023-8-25 5:25:18-----------------------------------\r\n",
-      "T00 ERR ... 2023-8-25 5:25:18- Davidson ran for 0.013010105secs.\r\n",
-      "T00 ERR ... 2023-8-25 5:25:18-----------------------------------\r\n",
-      "T00 ERR ... 2023-8-25 5:25:18 Solved BSE for singlets \r\n",
+      "T00 ERR ... 2023-9-1 5:23:6 Setup Full singlet hamiltonian \r\n",
+      "T00 ERR ... 2023-9-1 5:23:6 Davidson Solver using 2 threads.\r\n",
+      "T00 ERR ... 2023-9-1 5:23:6 Tolerance : 0.0001\r\n",
+      "T00 ERR ... 2023-9-1 5:23:6 DPR Correction\r\n",
+      "T00 ERR ... 2023-9-1 5:23:6 Matrix size : 120x120\r\n",
+      "T00 ERR ... 2023-9-1 5:23:6 iter\tSearch Space\tNorm\r\n",
+      "T00 ERR ... 2023-9-1 5:23:6    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:23:6    1           35 \t 1.29e-02 \t  0.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:23:6    2           50 \t 9.32e-04 \t 40.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:23:6    3           61 \t 3.38e-05 \t 100.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:23:6 Davidson converged after 3 iterations.\r\n",
+      "T00 ERR ... 2023-9-1 5:23:6-----------------------------------\r\n",
+      "T00 ERR ... 2023-9-1 5:23:6- Davidson ran for 0.012673218secs.\r\n",
+      "T00 ERR ... 2023-9-1 5:23:6-----------------------------------\r\n",
+      "T00 ERR ... 2023-9-1 5:23:6 Solved BSE for singlets \r\n",
       "T00 ERR ...   ====== singlet energies (eV) ====== \r\n",
-      "T00 ERR ...   S =    1 Omega = +13.838497169352 eV  lamdba = +89.61 nm <FT> = +21.2209 <K_x> = +0.9775 <K_d> = -8.3599\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.5303 dy = -0.4086 dz = +0.3397 |d|^2 = +0.5637 f = +0.1911\r\n",
+      "T00 ERR ...   S =    1 Omega = +13.838497169351 eV  lamdba = +89.61 nm <FT> = +21.2209 <K_x> = +0.9775 <K_d> = -8.3599\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.5303 dy = +0.4086 dz = -0.3397 |d|^2 = +0.5637 f = +0.1911\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+0    : 98.7%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    2 Omega = +13.899862166586 eV  lamdba = +89.21 nm <FT> = +21.2939 <K_x> = +1.0286 <K_d> = -8.4226\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1892 dy = -0.6258 dz = -0.4730 |d|^2 = +0.6511 f = +0.2217\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1892 dy = +0.6258 dz = +0.4730 |d|^2 = +0.6511 f = +0.2217\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+0    : 97.0%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    3 Omega = +13.966254216114 eV  lamdba = +88.79 nm <FT> = +21.3574 <K_x> = +1.1861 <K_d> = -8.5772\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.6224 dy = -0.3193 dz = +0.6421 |d|^2 = +0.9016 f = +0.3085\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.6224 dy = +0.3193 dz = -0.6421 |d|^2 = +0.9016 f = +0.3085\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+0    : 97.5%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    4 Omega = +14.551112061046 eV  lamdba = +85.22 nm <FT> = +22.7161 <K_x> = +0.3388 <K_d> = -8.5038\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1704 dy = +0.0704 dz = -0.0444 |d|^2 = +0.0360 f = +0.0128\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1704 dy = -0.0704 dz = +0.0444 |d|^2 = +0.0360 f = +0.0128\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+1    : 77.0%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    5 Omega = +14.601148654678 eV  lamdba = +84.92 nm <FT> = +22.7821 <K_x> = +0.3234 <K_d> = -8.5043\r\n",
@@ -18079,10 +18079,10 @@
       "T00 ERR ...            HOMO-0   -> LUMO+2    : 55.6%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    7 Omega = +14.990800317417 eV  lamdba = +82.72 nm <FT> = +22.8544 <K_x> = +0.7066 <K_d> = -8.5701\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0540 dy = -0.0879 dz = -0.0593 |d|^2 = +0.0142 f = +0.0052\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0540 dy = +0.0879 dz = +0.0593 |d|^2 = +0.0142 f = +0.0052\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    8 Omega = +15.014814843202 eV  lamdba = +82.59 nm <FT> = +22.9069 <K_x> = +0.6670 <K_d> = -8.5590\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0177 dy = -0.0439 dz = +0.0303 |d|^2 = +0.0032 f = +0.0012\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0177 dy = +0.0439 dz = -0.0303 |d|^2 = +0.0032 f = +0.0012\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+3    : 70.5%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    9 Omega = +15.998971128831 eV  lamdba = +77.50 nm <FT> = +23.1683 <K_x> = +2.1885 <K_d> = -9.3577\r\n",
@@ -18092,24 +18092,24 @@
       "T00 ERR ...   S =   10 Omega = +16.031818856019 eV  lamdba = +77.35 nm <FT> = +23.2251 <K_x> = +2.2798 <K_d> = -9.4731\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.4416 dy = +1.0821 dz = +0.8250 |d|^2 = +2.0467 f = +0.8039\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:25:18 BSE calculation took 0.028288546 seconds.\r\n",
-      "T00 ERR ... 2023-8-25 5:25:18 GWBSE calculation finished \r\n",
+      "T00 ERR ... 2023-9-1 5:23:6 BSE calculation took 0.02782834 seconds.\r\n",
+      "T00 ERR ... 2023-9-1 5:23:6 GWBSE calculation finished \r\n",
       "T00 ERR ... Next State is: s1\r\n",
-      "T00 ERR ... 2023-8-25 5:25:18 Evaluating polarregion 1\r\n",
-      "T00 ERR ... 2023-8-25 5:25:18 Evaluating interaction between polarregion 1 and qmregion 0\r\n",
+      "T00 ERR ... 2023-9-1 5:23:6 Evaluating polarregion 1\r\n",
+      "T00 ERR ... 2023-9-1 5:23:6 Evaluating interaction between polarregion 1 and qmregion 0\r\n",
       "T00 ERR ... Next State is: s1\r\n",
-      "T00 ERR ... 2023-8-25 5:25:19 Evaluating interaction between polarregion 1 and staticregion 2\r\n",
-      "T00 ERR ... 2023-8-25 5:25:19 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n",
-      "T00 ERR ... 2023-8-25 5:25:19 CG: #iterations: 0, estimated error: 1.32052616832e-05\r\n",
+      "T00 ERR ... 2023-9-1 5:23:6 Evaluating interaction between polarregion 1 and staticregion 2\r\n",
+      "T00 ERR ... 2023-9-1 5:23:6 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n",
+      "T00 ERR ... 2023-9-1 5:23:6 CG: #iterations: 0, estimated error: 1.32052616259e-05\r\n",
       "T00 ERR ...   Total static energy [hrt]= 0.0009102654542\r\n",
       "T00 ERR ...   Total polar energy [hrt]= 0.0008151697285\r\n",
       "T00 ERR ...  Total energy [hrt]= 0.001725435183\r\n",
-      "T00 ERR ... 2023-8-25 5:25:19 Evaluating staticregion 2\r\n",
-      "T00 ERR ... 2023-8-25 5:25:19 Writing checkpoint to checkpoint_iter_13.hdf5\r\n",
-      "T00 ERR ...  Region:qmregion 0 is converged deltaE=8.250861612e-07 RMS Dmat=6.674983912e-06 MaxDmat=3.834895706e-05\r\n",
-      "T00 ERR ... 2023-8-25 5:25:19 Region:polarregion 1 is converged deltaE=8.901880316e-08\r\n",
-      "T00 ERR ... 2023-8-25 5:25:19 --Total Energy all regions -39.72067327\r\n",
-      "T00 ERR ... 2023-8-25 5:25:19 Job converged after 13 iterations.\r\n",
+      "T00 ERR ... 2023-9-1 5:23:6 Evaluating staticregion 2\r\n",
+      "T00 ERR ... 2023-9-1 5:23:6 Writing checkpoint to checkpoint_iter_13.hdf5\r\n",
+      "T00 ERR ...  Region:qmregion 0 is converged deltaE=8.250862109e-07 RMS Dmat=6.674983913e-06 MaxDmat=3.834895702e-05\r\n",
+      "T00 ERR ... 2023-9-1 5:23:7 Region:polarregion 1 is converged deltaE=8.901880378e-08\r\n",
+      "T00 ERR ... 2023-9-1 5:23:7 --Total Energy all regions -39.72067327\r\n",
+      "T00 ERR ... 2023-9-1 5:23:7 Job converged after 13 iterations.\r\n",
       "T00 ERR ... Next State is: s1\r\n",
       "T00 ERR ... Reporting job results\r\n",
       "\r\n",
@@ -18141,10 +18141,10 @@
    "execution_count": 28,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2023-08-25T05:25:19.829991Z",
-     "iopub.status.busy": "2023-08-25T05:25:19.829618Z",
-     "iopub.status.idle": "2023-08-25T05:25:19.833706Z",
-     "shell.execute_reply": "2023-08-25T05:25:19.833153Z"
+     "iopub.execute_input": "2023-09-01T05:23:07.651323Z",
+     "iopub.status.busy": "2023-09-01T05:23:07.650975Z",
+     "iopub.status.idle": "2023-09-01T05:23:07.655224Z",
+     "shell.execute_reply": "2023-09-01T05:23:07.654670Z"
     }
    },
    "outputs": [],
diff --git a/xtp-tutorials/QMMM_LAMMPS.html b/xtp-tutorials/QMMM_LAMMPS.html
index 61a497006..914e308cf 100644
--- a/xtp-tutorials/QMMM_LAMMPS.html
+++ b/xtp-tutorials/QMMM_LAMMPS.html
@@ -442,7 +442,7 @@ <h2>Interacting with the XTP command line interface<a class="headerlink" href="#
 
 please submit bugs to https://github.com/votca/votca/issues
 
-xtp_tools, version 2023-rc.2-dev gitid: 4645704 (compiled Aug 25 2023, 05:20:12)
+xtp_tools, version 2023-rc.2-dev gitid: 4645704 (compiled Sep  1 2023, 05:18:03)
 
 Runs excitation/charge transport tools
 
@@ -522,7 +522,7 @@ <h2>Check the mapping<a class="headerlink" href="#Check-the-mapping" title="Perm
 
 please submit bugs to https://github.com/votca/votca/issues
 
-xtp_run, version 2023-rc.2-dev gitid: 4645704 (compiled Aug 25 2023, 05:20:12)
+xtp_run, version 2023-rc.2-dev gitid: 4645704 (compiled Sep  1 2023, 05:18:03)
 
 Initializing calculator
 ... mapchecker
@@ -588,7 +588,7 @@ <h2>Neighborlist Calculation<a class="headerlink" href="#Neighborlist-Calculatio
 
 please submit bugs to https://github.com/votca/votca/issues
 
-xtp_run, version 2023-rc.2-dev gitid: 4645704 (compiled Aug 25 2023, 05:20:12)
+xtp_run, version 2023-rc.2-dev gitid: 4645704 (compiled Sep  1 2023, 05:18:03)
 
 Initializing calculator
 ... neighborlist
@@ -632,7 +632,7 @@ <h2>Read reorganization energies<a class="headerlink" href="#Read-reorganization
 
 please submit bugs to https://github.com/votca/votca/issues
 
-xtp_run, version 2023-rc.2-dev gitid: 4645704 (compiled Aug 25 2023, 05:20:12)
+xtp_run, version 2023-rc.2-dev gitid: 4645704 (compiled Sep  1 2023, 05:18:03)
 
 Initializing calculator
 ... einternal
@@ -672,7 +672,7 @@ <h2>Compute site energy<a class="headerlink" href="#Compute-site-energy" title="
 
 please submit bugs to https://github.com/votca/votca/issues
 
-xtp_parallel, version 2023-rc.2-dev gitid: 4645704 (compiled Aug 25 2023, 05:20:12)
+xtp_parallel, version 2023-rc.2-dev gitid: 4645704 (compiled Sep  1 2023, 05:18:03)
 
 Initializing calculator
 ... qmmm
@@ -743,7 +743,7 @@ <h2>Compute site energy<a class="headerlink" href="#Compute-site-energy" title="
 
 please submit bugs to https://github.com/votca/votca/issues
 
-xtp_parallel, version 2023-rc.2-dev gitid: 4645704 (compiled Aug 25 2023, 05:20:12)
+xtp_parallel, version 2023-rc.2-dev gitid: 4645704 (compiled Sep  1 2023, 05:18:03)
 
 Initializing calculator
 ... qmmm
@@ -766,18 +766,18 @@ <h2>Compute site energy<a class="headerlink" href="#Compute-site-energy" title="
 T00 ERR ...  Regions created
 T00 ERR ... Id: 0 type: polarregion size: 2 charge[e]= -2.77556e-16
 T00 ERR ... Id: 1 type: staticregion size: 81 charge[e]= -1.78191e-14
-T00 ERR ... 2023-8-25 5:25:35 Writing jobtopology to MMMM/frame_10000/job_0_thiophene_0:n/regions.pdb
-T00 ERR ... 2023-8-25 5:25:35 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required.
-T00 ERR ... 2023-8-25 5:25:35 --Inter Region SCF Iteration 1 of 1
-T00 ERR ... 2023-8-25 5:25:35 Evaluating polarregion 0
-T00 ERR ... 2023-8-25 5:25:35 Evaluating interaction between polarregion 0 and staticregion 1
-T00 ERR ... 2023-8-25 5:25:35 Starting Solving for classical polarization with 54 degrees of freedom.
-T00 ERR ... 2023-8-25 5:25:35 CG: #iterations: 6, estimated error: 1.81713e-05
+T00 ERR ... 2023-9-1 5:23:25 Writing jobtopology to MMMM/frame_10000/job_0_thiophene_0:n/regions.pdb
+T00 ERR ... 2023-9-1 5:23:25 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required.
+T00 ERR ... 2023-9-1 5:23:25 --Inter Region SCF Iteration 1 of 1
+T00 ERR ... 2023-9-1 5:23:25 Evaluating polarregion 0
+T00 ERR ... 2023-9-1 5:23:25 Evaluating interaction between polarregion 0 and staticregion 1
+T00 ERR ... 2023-9-1 5:23:25 Starting Solving for classical polarization with 54 degrees of freedom.
+T00 ERR ... 2023-9-1 5:23:25 CG: #iterations: 6, estimated error: 1.81713e-05
 T00 ERR ...   Total static energy [hrt]= -0.004971088488
 T00 ERR ...   Total polar energy [hrt]= -0.0007676658977
 T00 ERR ...  Total energy [hrt]= -0.005738754386
-T00 ERR ... 2023-8-25 5:25:35 Evaluating staticregion 1
-T00 ERR ... 2023-8-25 5:25:35 Writing checkpoint to checkpoint_iter_1.hdf5
+T00 ERR ... 2023-9-1 5:23:25 Evaluating staticregion 1
+T00 ERR ... 2023-9-1 5:23:25 Writing checkpoint to checkpoint_iter_1.hdf5
 T00 ERR ... Reporting job results
 
 T00 ERR ... Requesting next job
@@ -785,18 +785,18 @@ <h2>Compute site energy<a class="headerlink" href="#Compute-site-energy" title="
 T00 ERR ...  Regions created
 T00 ERR ... Id: 0 type: polarregion size: 2 charge[e]= -1
 T00 ERR ... Id: 1 type: staticregion size: 81 charge[e]= -1.781907955e-14
-T00 ERR ... 2023-8-25 5:25:35 Writing jobtopology to MMMM/frame_10000/job_1_thiophene_0:e/regions.pdb
-T00 ERR ... 2023-8-25 5:25:35 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required.
-T00 ERR ... 2023-8-25 5:25:35 --Inter Region SCF Iteration 1 of 1
-T00 ERR ... 2023-8-25 5:25:35 Evaluating polarregion 0
-T00 ERR ... 2023-8-25 5:25:35 Evaluating interaction between polarregion 0 and staticregion 1
-T00 ERR ... 2023-8-25 5:25:35 Starting Solving for classical polarization with 54 degrees of freedom.
-T00 ERR ... 2023-8-25 5:25:35 CG: #iterations: 7, estimated error: 2.932571714e-05
+T00 ERR ... 2023-9-1 5:23:25 Writing jobtopology to MMMM/frame_10000/job_1_thiophene_0:e/regions.pdb
+T00 ERR ... 2023-9-1 5:23:25 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required.
+T00 ERR ... 2023-9-1 5:23:25 --Inter Region SCF Iteration 1 of 1
+T00 ERR ... 2023-9-1 5:23:25 Evaluating polarregion 0
+T00 ERR ... 2023-9-1 5:23:25 Evaluating interaction between polarregion 0 and staticregion 1
+T00 ERR ... 2023-9-1 5:23:25 Starting Solving for classical polarization with 54 degrees of freedom.
+T00 ERR ... 2023-9-1 5:23:25 CG: #iterations: 7, estimated error: 2.932571714e-05
 T00 ERR ...   Total static energy [hrt]= -0.003915405303
 T00 ERR ...   Total polar energy [hrt]= -0.006268779815
 T00 ERR ...  Total energy [hrt]= -0.01018418512
-T00 ERR ... 2023-8-25 5:25:35 Evaluating staticregion 1
-T00 ERR ... 2023-8-25 5:25:35 Writing checkpoint to checkpoint_iter_1.hdf5
+T00 ERR ... 2023-9-1 5:23:25 Evaluating staticregion 1
+T00 ERR ... 2023-9-1 5:23:25 Writing checkpoint to checkpoint_iter_1.hdf5
 T00 ERR ... Reporting job results
 
 T00 ERR ... Requesting next job
@@ -804,18 +804,18 @@ <h2>Compute site energy<a class="headerlink" href="#Compute-site-energy" title="
 T00 ERR ...  Regions created
 T00 ERR ... Id: 0 type: polarregion size: 2 charge[e]= 1
 T00 ERR ... Id: 1 type: staticregion size: 81 charge[e]= -1.781907955e-14
-T00 ERR ... 2023-8-25 5:25:35 Writing jobtopology to MMMM/frame_10000/job_2_thiophene_0:h/regions.pdb
-T00 ERR ... 2023-8-25 5:25:35 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required.
-T00 ERR ... 2023-8-25 5:25:35 --Inter Region SCF Iteration 1 of 1
-T00 ERR ... 2023-8-25 5:25:35 Evaluating polarregion 0
-T00 ERR ... 2023-8-25 5:25:35 Evaluating interaction between polarregion 0 and staticregion 1
-T00 ERR ... 2023-8-25 5:25:35 Starting Solving for classical polarization with 54 degrees of freedom.
-T00 ERR ... 2023-8-25 5:25:35 CG: #iterations: 7, estimated error: 2.093123816e-05
+T00 ERR ... 2023-9-1 5:23:25 Writing jobtopology to MMMM/frame_10000/job_2_thiophene_0:h/regions.pdb
+T00 ERR ... 2023-9-1 5:23:25 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required.
+T00 ERR ... 2023-9-1 5:23:25 --Inter Region SCF Iteration 1 of 1
+T00 ERR ... 2023-9-1 5:23:25 Evaluating polarregion 0
+T00 ERR ... 2023-9-1 5:23:25 Evaluating interaction between polarregion 0 and staticregion 1
+T00 ERR ... 2023-9-1 5:23:25 Starting Solving for classical polarization with 54 degrees of freedom.
+T00 ERR ... 2023-9-1 5:23:25 CG: #iterations: 7, estimated error: 2.093123816e-05
 T00 ERR ...   Total static energy [hrt]= -0.005431444746
 T00 ERR ...   Total polar energy [hrt]= -0.004771992159
 T00 ERR ...  Total energy [hrt]= -0.01020343691
-T00 ERR ... 2023-8-25 5:25:35 Evaluating staticregion 1
-T00 ERR ... 2023-8-25 5:25:35 Writing checkpoint to checkpoint_iter_1.hdf5
+T00 ERR ... 2023-9-1 5:23:25 Evaluating staticregion 1
+T00 ERR ... 2023-9-1 5:23:25 Writing checkpoint to checkpoint_iter_1.hdf5
 T00 ERR ... Reporting job results
 
 T00 ERR ... Requesting next job
@@ -823,18 +823,18 @@ <h2>Compute site energy<a class="headerlink" href="#Compute-site-energy" title="
 T00 ERR ...  Regions created
 T00 ERR ... Id: 0 type: polarregion size: 2 charge[e]= -2.775557562e-16
 T00 ERR ... Id: 1 type: staticregion size: 77 charge[e]= -1.693090113e-14
-T00 ERR ... 2023-8-25 5:25:35 Writing jobtopology to MMMM/frame_10000/job_3_thiophene_1:n/regions.pdb
-T00 ERR ... 2023-8-25 5:25:35 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required.
-T00 ERR ... 2023-8-25 5:25:35 --Inter Region SCF Iteration 1 of 1
-T00 ERR ... 2023-8-25 5:25:35 Evaluating polarregion 0
-T00 ERR ... 2023-8-25 5:25:35 Evaluating interaction between polarregion 0 and staticregion 1
-T00 ERR ... 2023-8-25 5:25:35 Starting Solving for classical polarization with 54 degrees of freedom.
-T00 ERR ... 2023-8-25 5:25:35 CG: #iterations: 5, estimated error: 3.321625188e-05
+T00 ERR ... 2023-9-1 5:23:25 Writing jobtopology to MMMM/frame_10000/job_3_thiophene_1:n/regions.pdb
+T00 ERR ... 2023-9-1 5:23:25 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required.
+T00 ERR ... 2023-9-1 5:23:25 --Inter Region SCF Iteration 1 of 1
+T00 ERR ... 2023-9-1 5:23:25 Evaluating polarregion 0
+T00 ERR ... 2023-9-1 5:23:25 Evaluating interaction between polarregion 0 and staticregion 1
+T00 ERR ... 2023-9-1 5:23:25 Starting Solving for classical polarization with 54 degrees of freedom.
+T00 ERR ... 2023-9-1 5:23:25 CG: #iterations: 5, estimated error: 3.321625188e-05
 T00 ERR ...   Total static energy [hrt]= -0.003424359186
 T00 ERR ...   Total polar energy [hrt]= -0.0005740411819
 T00 ERR ...  Total energy [hrt]= -0.003998400368
-T00 ERR ... 2023-8-25 5:25:35 Evaluating staticregion 1
-T00 ERR ... 2023-8-25 5:25:35 Writing checkpoint to checkpoint_iter_1.hdf5
+T00 ERR ... 2023-9-1 5:23:25 Evaluating staticregion 1
+T00 ERR ... 2023-9-1 5:23:25 Writing checkpoint to checkpoint_iter_1.hdf5
 T00 ERR ... Reporting job results
 
 T00 ERR ... Requesting next job
@@ -849,7 +849,7 @@ <h2>Compute site energy<a class="headerlink" href="#Compute-site-energy" title="
 
 please submit bugs to https://github.com/votca/votca/issues
 
-xtp_parallel, version 2023-rc.2-dev gitid: 4645704 (compiled Aug 25 2023, 05:20:12)
+xtp_parallel, version 2023-rc.2-dev gitid: 4645704 (compiled Sep  1 2023, 05:18:03)
 
 Initializing calculator
 ... qmmm
@@ -895,7 +895,7 @@ <h2>Site energy and pair energy analysis<a class="headerlink" href="#Site-energy
 
 please submit bugs to https://github.com/votca/votca/issues
 
-xtp_run, version 2023-rc.2-dev gitid: 4645704 (compiled Aug 25 2023, 05:20:12)
+xtp_run, version 2023-rc.2-dev gitid: 4645704 (compiled Sep  1 2023, 05:18:03)
 
 Initializing calculator
 ... eanalyze
@@ -997,7 +997,7 @@ <h2>QM energy calculation<a class="headerlink" href="#QM-energy-calculation" tit
 
 please submit bugs to https://github.com/votca/votca/issues
 
-xtp_parallel, version 2023-rc.2-dev gitid: 4645704 (compiled Aug 25 2023, 05:20:12)
+xtp_parallel, version 2023-rc.2-dev gitid: 4645704 (compiled Sep  1 2023, 05:18:03)
 
 Initializing calculator
 ... eqm
@@ -1036,7 +1036,7 @@ <h2>QM energy calculation<a class="headerlink" href="#QM-energy-calculation" tit
 
 please submit bugs to https://github.com/votca/votca/issues
 
-xtp_parallel, version 2023-rc.2-dev gitid: 4645704 (compiled Aug 25 2023, 05:20:12)
+xtp_parallel, version 2023-rc.2-dev gitid: 4645704 (compiled Sep  1 2023, 05:18:03)
 
 Initializing calculator
 ... eqm
@@ -1056,7 +1056,7 @@ <h2>QM energy calculation<a class="headerlink" href="#QM-energy-calculation" tit
 T00 ERR ... Requesting next job
 T00 ERR ... Assign jobs from stack
 T00 ERR ... Next job: ID = 0=&gt; [ 0%]
-T00 ERR ... 2023-8-25 5:25:42 Evaluating site 0
+T00 ERR ... 2023-9-1 5:23:34 Evaluating site 0
 T00 ERR ... Running DFTadding at
  position
 adding at
@@ -1067,9 +1067,9 @@ <h2>QM energy calculation<a class="headerlink" href="#QM-energy-calculation" tit
 T00 ERR ... Running GWBSE
 T00 ERR ... Running ESPFIT
 T00 ERR ... ===== Running on 4 threads =====
-T00 ERR ... 2023-8-25 5:25:59 Calculated Densities at Numerical Grid, Number of electrons is 6.77704e-08
-T00 ERR ... 2023-8-25 5:25:59 Calculating ESP at CHELPG grid points
-T00 ERR ... 2023-8-25 5:26:2 Netcharge constrained to 0
+T00 ERR ... 2023-9-1 5:23:51 Calculated Densities at Numerical Grid, Number of electrons is 6.77704e-08
+T00 ERR ... 2023-9-1 5:23:51 Calculating ESP at CHELPG grid points
+T00 ERR ... 2023-9-1 5:23:54 Netcharge constrained to 0
 T00 ERR ...  Sum of fitted charges: -9.92262e-16
 T00 ERR ...  RMSE of fit:  0.00257031
 T00 ERR ...  RRMSE of fit: 0.23994
@@ -1078,13 +1078,13 @@ <h2>QM energy calculation<a class="headerlink" href="#QM-energy-calculation" tit
 T00 ERR ... El Dipole from exact qm density [e*bohr]:
                  dx = -0.7024 dy = +0.1605 dz = -0.2943 |d|^2 = +0.6057
 T00 ERR ... Written charges to MP_FILES/frame_10000/n2s1/thiophene_0_n2s1.mps
-T00 ERR ... 2023-8-25 5:26:2 Finished evaluating site 0
+T00 ERR ... 2023-9-1 5:23:54 Finished evaluating site 0
 T00 ERR ... Saving data to molecule_0.orb
 T00 ERR ... Reporting job results
 
 T00 ERR ... Requesting next job
 T00 ERR ... Next job: ID = 1
-T00 ERR ... 2023-8-25 5:26:2 Evaluating site 1
+T00 ERR ... 2023-9-1 5:23:54 Evaluating site 1
 T00 ERR ... Running DFTadding at
  position
 adding at
@@ -1095,10 +1095,10 @@ <h2>QM energy calculation<a class="headerlink" href="#QM-energy-calculation" tit
 T00 ERR ... Running GWBSE
 T00 ERR ... Running ESPFIT
 T00 ERR ... ===== Running on 4 threads =====
-T00 ERR ... 2023-8-25 5:26:19 Calculated Densities at Numerical Grid, Number of electrons is -2.77407e-08
-T00 ERR ... 2023-8-25 5:26:19 Calculating ESP at CHELPG grid points
-T00 ERR ... 2023-8-25 5:26:22 Netcharge constrained to 0
-T00 ERR ...  Sum of fitted charges: 7.00828e-16
+T00 ERR ... 2023-9-1 5:24:11 Calculated Densities at Numerical Grid, Number of electrons is -2.77407e-08
+T00 ERR ... 2023-9-1 5:24:11 Calculating ESP at CHELPG grid points
+T00 ERR ... 2023-9-1 5:24:14 Netcharge constrained to 0
+T00 ERR ...  Sum of fitted charges: 6.8695e-16
 T00 ERR ...  RMSE of fit:  0.00254811
 T00 ERR ...  RRMSE of fit: 0.238125
 T00 ERR ... El Dipole from fitted charges [e*bohr]:
@@ -1106,7 +1106,7 @@ <h2>QM energy calculation<a class="headerlink" href="#QM-energy-calculation" tit
 T00 ERR ... El Dipole from exact qm density [e*bohr]:
                  dx = +0.1975 dy = +0.7157 dz = -0.2336 |d|^2 = +0.6057
 T00 ERR ... Written charges to MP_FILES/frame_10000/n2s1/thiophene_1_n2s1.mps
-T00 ERR ... 2023-8-25 5:26:22 Finished evaluating site 1
+T00 ERR ... 2023-9-1 5:24:14 Finished evaluating site 1
 T00 ERR ... Saving data to molecule_1.orb
 T00 ERR ... Reporting job results
 
@@ -1144,7 +1144,7 @@ <h2>QM calculation for pairs<a class="headerlink" href="#QM-calculation-for-pair
 
 please submit bugs to https://github.com/votca/votca/issues
 
-xtp_parallel, version 2023-rc.2-dev gitid: 4645704 (compiled Aug 25 2023, 05:20:12)
+xtp_parallel, version 2023-rc.2-dev gitid: 4645704 (compiled Sep  1 2023, 05:18:03)
 
 Initializing calculator
 ... iqm
@@ -1193,7 +1193,7 @@ <h2>QM calculation for pairs<a class="headerlink" href="#QM-calculation-for-pair
 
 please submit bugs to https://github.com/votca/votca/issues
 
-xtp_parallel, version 2023-rc.2-dev gitid: 4645704 (compiled Aug 25 2023, 05:20:12)
+xtp_parallel, version 2023-rc.2-dev gitid: 4645704 (compiled Sep  1 2023, 05:18:03)
 
 Initializing calculator
 ... iqm
@@ -1213,7 +1213,7 @@ <h2>QM calculation for pairs<a class="headerlink" href="#QM-calculation-for-pair
 T00 ERR ... Requesting next job
 T00 ERR ... Assign jobs from stack
 T00 ERR ... Next job: ID = 0=&gt; [ 0%]
-T00 ERR ... 2023-8-25 5:26:34 Evaluating pair 0 [0:1] out of 90067
+T00 ERR ... 2023-9-1 5:24:26 Evaluating pair 0 [0:1] out of 90067
 T00 ERR ... Running DFTadding at
  position
 adding at
@@ -1226,7 +1226,7 @@ <h2>QM calculation for pairs<a class="headerlink" href="#QM-calculation-for-pair
 T00 ERR ... Done with electronic couplings
 T00 ERR ... Running GWBSE
 T00 ERR ... Running BSECoupling
-T00 ERR ... 2023-8-25 5:27:7 Finished evaluating pair 0:1
+T00 ERR ... 2023-9-1 5:25:0 Finished evaluating pair 0:1
 T00 ERR ... Orb file is not saved according to options
 T00 ERR ... Reporting job results
 
@@ -1258,7 +1258,7 @@ <h2>QM calculation for pairs<a class="headerlink" href="#QM-calculation-for-pair
 
 please submit bugs to https://github.com/votca/votca/issues
 
-xtp_parallel, version 2023-rc.2-dev gitid: 4645704 (compiled Aug 25 2023, 05:20:12)
+xtp_parallel, version 2023-rc.2-dev gitid: 4645704 (compiled Sep  1 2023, 05:18:03)
 
 Initializing calculator
 ... iqm
@@ -1407,7 +1407,7 @@ <h2>QMMM Calculations<a class="headerlink" href="#QMMM-Calculations" title="Perm
 
 please submit bugs to https://github.com/votca/votca/issues
 
-xtp_parallel, version 2023-rc.2-dev gitid: 4645704 (compiled Aug 25 2023, 05:20:12)
+xtp_parallel, version 2023-rc.2-dev gitid: 4645704 (compiled Sep  1 2023, 05:18:03)
 
 Initializing calculator
 ... qmmm
@@ -1432,14 +1432,14 @@ <h2>QMMM Calculations<a class="headerlink" href="#QMMM-Calculations" title="Perm
 T00 ERR ...  Regions created
 T00 ERR ... Id: 0 type: qmregion size: 1 charge[e]= 0
 T00 ERR ... Id: 1 type: staticregion size: 0 charge[e]= 0
-T00 ERR ... 2023-8-25 5:27:21 Writing jobtopology to QMMM/frame_10000/job_0_vacuum/regions.pdb
-T00 ERR ... 2023-8-25 5:27:21 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required.
-T00 ERR ... 2023-8-25 5:27:21 --Inter Region SCF Iteration 1 of 1
-T00 ERR ... 2023-8-25 5:27:21 Evaluating qmregion 0
-T00 ERR ... 2023-8-25 5:27:21 Evaluating interaction between qmregion 0 and staticregion 1
+T00 ERR ... 2023-9-1 5:25:16 Writing jobtopology to QMMM/frame_10000/job_0_vacuum/regions.pdb
+T00 ERR ... 2023-9-1 5:25:16 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required.
+T00 ERR ... 2023-9-1 5:25:16 --Inter Region SCF Iteration 1 of 1
+T00 ERR ... 2023-9-1 5:25:16 Evaluating qmregion 0
+T00 ERR ... 2023-9-1 5:25:16 Evaluating interaction between qmregion 0 and staticregion 1
 T00 ERR ... Running DFT calculation
-T00 ERR ... 2023-8-25 5:27:21 Using 4 threads
-T00 ERR ... 2023-8-25 5:27:21 Using native Eigen implementation, no BLAS overload
+T00 ERR ... 2023-9-1 5:25:16 Using 4 threads
+T00 ERR ... 2023-9-1 5:25:16 Using native Eigen implementation, no BLAS overload
 T00 ERR ...  Molecule Coordinates [A]
 T00 ERR ...   C   +7.2498 +5.9987 +6.9816
 T00 ERR ...   C   +8.3941 +5.2905 +7.2231
@@ -1450,12 +1450,12 @@ <h2>QMMM Calculations<a class="headerlink" href="#QMMM-Calculations" title="Perm
 T00 ERR ...   H   +8.6517 +4.3152 +6.8421
 T00 ERR ...   H   +8.6666 +8.2851 +8.9679
 T00 ERR ...   H   +6.4528 +7.9674 +7.5999
-T00 ERR ... 2023-8-25 5:27:21 Loaded DFT Basis Set 3-21G with 57 functions
-T00 ERR ... 2023-8-25 5:27:21 Loaded AUX Basis Set aux-def2-svp with 310 functions
-T00 ERR ... 2023-8-25 5:27:21 Total number of electrons: 44
-T00 ERR ... 2023-8-25 5:27:21 Smallest value of AOOverlap matrix is 0.00446806
-T00 ERR ... 2023-8-25 5:27:21 Removed 0 basisfunction from inverse overlap matrix
-T00 ERR ... 2023-8-25 5:27:21 Convergence Options:
+T00 ERR ... 2023-9-1 5:25:16 Loaded DFT Basis Set 3-21G with 57 functions
+T00 ERR ... 2023-9-1 5:25:16 Loaded AUX Basis Set aux-def2-svp with 310 functions
+T00 ERR ... 2023-9-1 5:25:16 Total number of electrons: 44
+T00 ERR ... 2023-9-1 5:25:16 Smallest value of AOOverlap matrix is 0.00446806
+T00 ERR ... 2023-9-1 5:25:16 Removed 0 basisfunction from inverse overlap matrix
+T00 ERR ... 2023-9-1 5:25:16 Convergence Options:
 T00 ERR ...              Delta E [Ha]: 1e-07
 T00 ERR ...              DIIS max error: 1e-07
 T00 ERR ...              DIIS histlength: 20
@@ -1465,97 +1465,97 @@ <h2>QMMM Calculations<a class="headerlink" href="#QMMM-Calculations" title="Perm
 T00 ERR ...              Levelshift[Ha]: 0
 T00 ERR ...              Levelshift end: 0.2
 T00 ERR ...              Mixing Parameter alpha: 0.7
-T00 ERR ... 2023-8-25 5:27:21 Setup invariant parts of Electron Repulsion integrals
-T00 ERR ... 2023-8-25 5:27:21 Constructed independent particle hamiltonian
-T00 ERR ... 2023-8-25 5:27:21 Nuclear Repulsion Energy is 206.268375
-T00 ERR ... 2023-8-25 5:27:21 Using hybrid functional with alpha=0.25
-T00 ERR ... 2023-8-25 5:27:21 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH
-T00 ERR ... 2023-8-25 5:27:21 Setup Initial Guess using: atom
-T00 ERR ... 2023-8-25 5:27:21 Calculating atom density for Cadding at
+T00 ERR ... 2023-9-1 5:25:17 Setup invariant parts of Electron Repulsion integrals
+T00 ERR ... 2023-9-1 5:25:17 Constructed independent particle hamiltonian
+T00 ERR ... 2023-9-1 5:25:17 Nuclear Repulsion Energy is 206.268375
+T00 ERR ... 2023-9-1 5:25:17 Using hybrid functional with alpha=0.25
+T00 ERR ... 2023-9-1 5:25:17 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH
+T00 ERR ... 2023-9-1 5:25:17 Setup Initial Guess using: atom
+T00 ERR ... 2023-9-1 5:25:17 Calculating atom density for Cadding at
  position
 
-T00 ERR ... 2023-8-25 5:27:23 Calculating atom density for Sadding at
+T00 ERR ... 2023-9-1 5:25:18 Calculating atom density for Sadding at
  position
 
-T00 ERR ... 2023-8-25 5:27:24 Calculating atom density for Hadding at
+T00 ERR ... 2023-9-1 5:25:19 Calculating atom density for Hadding at
  position
 
-T00 ERR ... 2023-8-25 5:27:25 STARTING SCF cycle
+T00 ERR ... 2023-9-1 5:25:20 STARTING SCF cycle
 T00 ERR ...  --------------------------------------------------------------------------
 T00 ERR ...
-T00 ERR ... 2023-8-25 5:27:25 Iteration 1 of 100
-T00 ERR ... 2023-8-25 5:27:25 Total Energy -550.081600252
-T00 ERR ... 2023-8-25 5:27:25 DIIs error 0.200026975238
-T00 ERR ... 2023-8-25 5:27:25 Delta Etot 0
-T00 ERR ...
-T00 ERR ... 2023-8-25 5:27:25 Iteration 2 of 100
-T00 ERR ... 2023-8-25 5:27:25 Total Energy -550.145805792
-T00 ERR ... 2023-8-25 5:27:25 DIIs error 0.125909450063
-T00 ERR ... 2023-8-25 5:27:25 Delta Etot -0.0642055404969
-T00 ERR ...
-T00 ERR ... 2023-8-25 5:27:25 Iteration 3 of 100
-T00 ERR ... 2023-8-25 5:27:26 Total Energy -550.17882103
-T00 ERR ... 2023-8-25 5:27:26 DIIs error 0.0831559035579
-T00 ERR ... 2023-8-25 5:27:26 Delta Etot -0.0330152381948
-T00 ERR ...
-T00 ERR ... 2023-8-25 5:27:26 Iteration 4 of 100
-T00 ERR ... 2023-8-25 5:27:26 Total Energy -550.244109338
-T00 ERR ... 2023-8-25 5:27:26 DIIs error 0.0176318536782
-T00 ERR ... 2023-8-25 5:27:26 Delta Etot -0.0652883080891
-T00 ERR ...
-T00 ERR ... 2023-8-25 5:27:26 Iteration 5 of 100
-T00 ERR ... 2023-8-25 5:27:26 Total Energy -550.244947894
-T00 ERR ... 2023-8-25 5:27:26 DIIs error 0.014988914191
-T00 ERR ... 2023-8-25 5:27:26 Delta Etot -0.000838555585233
-T00 ERR ...
-T00 ERR ... 2023-8-25 5:27:26 Iteration 6 of 100
-T00 ERR ... 2023-8-25 5:27:27 Total Energy -550.247082976
-T00 ERR ... 2023-8-25 5:27:27 DIIs error 0.00309252747698
-T00 ERR ... 2023-8-25 5:27:27 Delta Etot -0.00213508168372
-T00 ERR ...
-T00 ERR ... 2023-8-25 5:27:27 Iteration 7 of 100
-T00 ERR ... 2023-8-25 5:27:27 Total Energy -550.246906584
-T00 ERR ... 2023-8-25 5:27:27 DIIs error 0.00444659224038
-T00 ERR ... 2023-8-25 5:27:27 Delta Etot 0.000176391450623
-T00 ERR ...
-T00 ERR ... 2023-8-25 5:27:27 Iteration 8 of 100
-T00 ERR ... 2023-8-25 5:27:27 Total Energy -550.247215354
-T00 ERR ... 2023-8-25 5:27:27 DIIs error 0.000901969583993
-T00 ERR ... 2023-8-25 5:27:27 Delta Etot -0.000308769829644
-T00 ERR ...
-T00 ERR ... 2023-8-25 5:27:28 Iteration 9 of 100
-T00 ERR ... 2023-8-25 5:27:28 Total Energy -550.247224135
-T00 ERR ... 2023-8-25 5:27:28 DIIs error 1.66359412069e-05
-T00 ERR ... 2023-8-25 5:27:28 Delta Etot -8.78082391864e-06
-T00 ERR ...
-T00 ERR ... 2023-8-25 5:27:28 Iteration 10 of 100
-T00 ERR ... 2023-8-25 5:27:28 Total Energy -550.247224137
-T00 ERR ... 2023-8-25 5:27:28 DIIs error 7.44816655978e-06
-T00 ERR ... 2023-8-25 5:27:28 Delta Etot -2.13935891225e-09
-T00 ERR ...
-T00 ERR ... 2023-8-25 5:27:28 Iteration 11 of 100
-T00 ERR ... 2023-8-25 5:27:29 Total Energy -550.247224137
-T00 ERR ... 2023-8-25 5:27:29 DIIs error 4.09973586985e-06
-T00 ERR ... 2023-8-25 5:27:29 Delta Etot -3.85398379876e-10
-T00 ERR ...
-T00 ERR ... 2023-8-25 5:27:29 Iteration 12 of 100
-T00 ERR ... 2023-8-25 5:27:29 Total Energy -550.247224138
-T00 ERR ... 2023-8-25 5:27:29 DIIs error 3.57983849273e-07
-T00 ERR ... 2023-8-25 5:27:29 Delta Etot -1.75987224793e-10
-T00 ERR ...
-T00 ERR ... 2023-8-25 5:27:29 Iteration 13 of 100
-T00 ERR ... 2023-8-25 5:27:29 Total Energy -550.247224138
-T00 ERR ... 2023-8-25 5:27:29 DIIs error 3.53011653732e-07
-T00 ERR ... 2023-8-25 5:27:29 Delta Etot -1.36424205266e-12
-T00 ERR ...
-T00 ERR ... 2023-8-25 5:27:29 Iteration 14 of 100
-T00 ERR ... 2023-8-25 5:27:30 Total Energy -550.247224138
-T00 ERR ... 2023-8-25 5:27:30 DIIs error 1.91539311192e-08
-T00 ERR ... 2023-8-25 5:27:30 Delta Etot -2.27373675443e-12
-T00 ERR ... 2023-8-25 5:27:30 Total Energy has converged to -2.27373675e-12[Ha] after 14 iterations. DIIS error is converged up to 1.91539311e-08
-T00 ERR ... 2023-8-25 5:27:30 Final Single Point Energy -550.247224138 Ha
-T00 ERR ... 2023-8-25 5:27:30 Final Local Exc contribution -36.7123112404 Ha
-T00 ERR ... 2023-8-25 5:27:30 Final Non Local Ex contribution -11.544596585 Ha
+T00 ERR ... 2023-9-1 5:25:20 Iteration 1 of 100
+T00 ERR ... 2023-9-1 5:25:20 Total Energy -550.081600252
+T00 ERR ... 2023-9-1 5:25:20 DIIs error 0.200026975238
+T00 ERR ... 2023-9-1 5:25:20 Delta Etot 0
+T00 ERR ...
+T00 ERR ... 2023-9-1 5:25:20 Iteration 2 of 100
+T00 ERR ... 2023-9-1 5:25:20 Total Energy -550.145805792
+T00 ERR ... 2023-9-1 5:25:20 DIIs error 0.125909450063
+T00 ERR ... 2023-9-1 5:25:20 Delta Etot -0.064205540496
+T00 ERR ...
+T00 ERR ... 2023-9-1 5:25:20 Iteration 3 of 100
+T00 ERR ... 2023-9-1 5:25:21 Total Energy -550.17882103
+T00 ERR ... 2023-9-1 5:25:21 DIIs error 0.0831559035579
+T00 ERR ... 2023-9-1 5:25:21 Delta Etot -0.0330152381966
+T00 ERR ...
+T00 ERR ... 2023-9-1 5:25:21 Iteration 4 of 100
+T00 ERR ... 2023-9-1 5:25:21 Total Energy -550.244109338
+T00 ERR ... 2023-9-1 5:25:21 DIIs error 0.0176318536782
+T00 ERR ... 2023-9-1 5:25:21 Delta Etot -0.0652883080888
+T00 ERR ...
+T00 ERR ... 2023-9-1 5:25:21 Iteration 5 of 100
+T00 ERR ... 2023-9-1 5:25:21 Total Energy -550.244947894
+T00 ERR ... 2023-9-1 5:25:21 DIIs error 0.014988914191
+T00 ERR ... 2023-9-1 5:25:21 Delta Etot -0.000838555586029
+T00 ERR ...
+T00 ERR ... 2023-9-1 5:25:21 Iteration 6 of 100
+T00 ERR ... 2023-9-1 5:25:22 Total Energy -550.247082976
+T00 ERR ... 2023-9-1 5:25:22 DIIs error 0.0030925274771
+T00 ERR ... 2023-9-1 5:25:22 Delta Etot -0.00213508168349
+T00 ERR ...
+T00 ERR ... 2023-9-1 5:25:22 Iteration 7 of 100
+T00 ERR ... 2023-9-1 5:25:22 Total Energy -550.246906584
+T00 ERR ... 2023-9-1 5:25:22 DIIs error 0.00444659224046
+T00 ERR ... 2023-9-1 5:25:22 Delta Etot 0.000176391451419
+T00 ERR ...
+T00 ERR ... 2023-9-1 5:25:22 Iteration 8 of 100
+T00 ERR ... 2023-9-1 5:25:22 Total Energy -550.247215354
+T00 ERR ... 2023-9-1 5:25:22 DIIs error 0.000901969580363
+T00 ERR ... 2023-9-1 5:25:22 Delta Etot -0.000308769828507
+T00 ERR ...
+T00 ERR ... 2023-9-1 5:25:22 Iteration 9 of 100
+T00 ERR ... 2023-9-1 5:25:23 Total Energy -550.247224135
+T00 ERR ... 2023-9-1 5:25:23 DIIs error 1.66359411704e-05
+T00 ERR ... 2023-9-1 5:25:23 Delta Etot -8.78082369127e-06
+T00 ERR ...
+T00 ERR ... 2023-9-1 5:25:23 Iteration 10 of 100
+T00 ERR ... 2023-9-1 5:25:23 Total Energy -550.247224137
+T00 ERR ... 2023-9-1 5:25:23 DIIs error 7.44816652546e-06
+T00 ERR ... 2023-9-1 5:25:23 Delta Etot -2.14004103327e-09
+T00 ERR ...
+T00 ERR ... 2023-9-1 5:25:23 Iteration 11 of 100
+T00 ERR ... 2023-9-1 5:25:23 Total Energy -550.247224137
+T00 ERR ... 2023-9-1 5:25:23 DIIs error 4.09973586802e-06
+T00 ERR ... 2023-9-1 5:25:23 Delta Etot -3.85171006201e-10
+T00 ERR ...
+T00 ERR ... 2023-9-1 5:25:23 Iteration 12 of 100
+T00 ERR ... 2023-9-1 5:25:24 Total Energy -550.247224138
+T00 ERR ... 2023-9-1 5:25:24 DIIs error 3.57983850323e-07
+T00 ERR ... 2023-9-1 5:25:24 Delta Etot -1.75987224793e-10
+T00 ERR ...
+T00 ERR ... 2023-9-1 5:25:24 Iteration 13 of 100
+T00 ERR ... 2023-9-1 5:25:24 Total Energy -550.247224138
+T00 ERR ... 2023-9-1 5:25:24 DIIs error 3.53011651724e-07
+T00 ERR ... 2023-9-1 5:25:24 Delta Etot -2.38742359215e-12
+T00 ERR ...
+T00 ERR ... 2023-9-1 5:25:24 Iteration 14 of 100
+T00 ERR ... 2023-9-1 5:25:24 Total Energy -550.247224138
+T00 ERR ... 2023-9-1 5:25:24 DIIs error 1.91539334861e-08
+T00 ERR ... 2023-9-1 5:25:24 Delta Etot -1.93267624127e-12
+T00 ERR ... 2023-9-1 5:25:24 Total Energy has converged to -1.93267624e-12[Ha] after 14 iterations. DIIS error is converged up to 1.91539335e-08
+T00 ERR ... 2023-9-1 5:25:24 Final Single Point Energy -550.247224138 Ha
+T00 ERR ... 2023-9-1 5:25:24 Final Local Exc contribution -36.7123112404 Ha
+T00 ERR ... 2023-9-1 5:25:24 Final Non Local Ex contribution -11.544596585 Ha
 T00 ERR ...   Orbital energies:
 T00 ERR ...   index occupation energy(Hartree)
 T00 ERR ...      0      2   -88.9735977642
@@ -1615,17 +1615,17 @@ <h2>QMMM Calculations<a class="headerlink" href="#QMMM-Calculations" title="Perm
 T00 ERR ...     54      0   +1.6255476375
 T00 ERR ...     55      0   +1.8645718795
 T00 ERR ...     56      0   +1.9753651815
-T00 ERR ... 2023-8-25 5:27:30 Electric Dipole is[e*bohr]:
+T00 ERR ... 2023-9-1 5:25:24 Electric Dipole is[e*bohr]:
                  dx=-0.198030594211
-                 dy=0.0453257610922
-                 dz=-0.0833289023722
+                 dy=0.0453257610923
+                 dz=-0.0833289023723
 T00 ERR ... Writing result to temp.orb
-T00 ERR ... 2023-8-25 5:27:30 DFT calculation took 8.457373948 seconds.
-T00 ERR ... 2023-8-25 5:27:30 RPA level range [0:56]
-T00 ERR ... 2023-8-25 5:27:30 GW  level range [0:56]
-T00 ERR ... 2023-8-25 5:27:30 BSE level range occ[0:21]  virt[22:56]
+T00 ERR ... 2023-9-1 5:25:24 DFT calculation took 7.911919285 seconds.
+T00 ERR ... 2023-9-1 5:25:24 RPA level range [0:56]
+T00 ERR ... 2023-9-1 5:25:24 GW  level range [0:56]
+T00 ERR ... 2023-9-1 5:25:24 BSE level range occ[0:21]  virt[22:56]
 T00 ERR ...  BSE type: full
-T00 ERR ... 2023-8-25 5:27:30 BSE Hamiltonian has size 1540x1540
+T00 ERR ... 2023-9-1 5:25:24 BSE Hamiltonian has size 1540x1540
 T00 ERR ...  BSE without Hqp offdiagonal elements
 T00 ERR ...  Running GW as: G0W0
 T00 ERR ...  qp_sc_limit [Hartree]: 1e-05
@@ -1640,9 +1640,9 @@ <h2>QMMM Calculations<a class="headerlink" href="#QMMM-Calculations" title="Perm
 T00 ERR ...  QP solver: grid
 T00 ERR ...  QP grid steps: 1001
 T00 ERR ...  QP grid spacing: 0.001
-T00 ERR ... 2023-8-25 5:27:30 Using 4 threads
-T00 ERR ... 2023-8-25 5:27:30 Using native Eigen implementation, no BLAS overload
-T00 ERR ... 2023-8-25 5:27:30 Molecule Coordinates [A]
+T00 ERR ... 2023-9-1 5:25:24 Using 4 threads
+T00 ERR ... 2023-9-1 5:25:24 Using native Eigen implementation, no BLAS overload
+T00 ERR ... 2023-9-1 5:25:24 Molecule Coordinates [A]
 T00 ERR ...     0    C   7.2498 5.9987 6.9816
 T00 ERR ...     1    C   8.3941 5.2905 7.2231
 T00 ERR ...     2    S   9.4238 6.1259 8.2255
@@ -1652,20 +1652,20 @@ <h2>QMMM Calculations<a class="headerlink" href="#QMMM-Calculations" title="Perm
 T00 ERR ...     6    H   8.6517 4.3152 6.8421
 T00 ERR ...     7    H   8.6666 8.2851 8.9679
 T00 ERR ...     8    H   6.4528 7.9674 7.5999
-T00 ERR ... 2023-8-25 5:27:30 DFT data was created by xtp
-T00 ERR ... 2023-8-25 5:27:30 Loaded DFT Basis Set 3-21G
-T00 ERR ... 2023-8-25 5:27:30 Filled DFT Basis of size 57
-T00 ERR ... 2023-8-25 5:27:30 Loaded Auxbasis Set aux-def2-svp
-T00 ERR ... 2023-8-25 5:27:30 Filled Auxbasis of size 310
-T00 ERR ... 2023-8-25 5:27:30 Calculating Mmn_beta (3-center-repulsion x orbitals)
-T00 ERR ... 2023-8-25 5:27:30 Calculated Mmn_beta (3-center-repulsion x orbitals)
-T00 ERR ... 2023-8-25 5:27:30 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH
-T00 ERR ... 2023-8-25 5:27:30 Set hybrid exchange factor: 0.25
-T00 ERR ... 2023-8-25 5:27:30 Calculated exchange-correlation expectation values
-T00 ERR ... 2023-8-25 5:27:30 Calculated Hartree exchange contribution
-T00 ERR ... 2023-8-25 5:27:30 Scissor shifting DFT energies by: 0 Hrt
-T00 ERR ... 2023-8-25 5:27:32 Not converged PQP states are:0
-T00 ERR ... 2023-8-25 5:27:32 Increase the grid search interval
+T00 ERR ... 2023-9-1 5:25:24 DFT data was created by xtp
+T00 ERR ... 2023-9-1 5:25:24 Loaded DFT Basis Set 3-21G
+T00 ERR ... 2023-9-1 5:25:24 Filled DFT Basis of size 57
+T00 ERR ... 2023-9-1 5:25:24 Loaded Auxbasis Set aux-def2-svp
+T00 ERR ... 2023-9-1 5:25:24 Filled Auxbasis of size 310
+T00 ERR ... 2023-9-1 5:25:24 Calculating Mmn_beta (3-center-repulsion x orbitals)
+T00 ERR ... 2023-9-1 5:25:25 Calculated Mmn_beta (3-center-repulsion x orbitals)
+T00 ERR ... 2023-9-1 5:25:25 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH
+T00 ERR ... 2023-9-1 5:25:25 Set hybrid exchange factor: 0.25
+T00 ERR ... 2023-9-1 5:25:25 Calculated exchange-correlation expectation values
+T00 ERR ... 2023-9-1 5:25:25 Calculated Hartree exchange contribution
+T00 ERR ... 2023-9-1 5:25:25 Scissor shifting DFT energies by: 0 Hrt
+T00 ERR ... 2023-9-1 5:25:27 Not converged PQP states are:0
+T00 ERR ... 2023-9-1 5:25:27 Increase the grid search interval
 T00 ERR ...   ====== Perturbative quasiparticle energies (Hartree) ======
 T00 ERR ...    DeltaHLGap = +0.166439 Hartree
 T00 ERR ...   Level =    0 DFT = -88.9736 VXC = -4.8359 S-X = -7.2740 S-C = -9.1023 GWA = -100.5140
@@ -1725,8 +1725,8 @@ <h2>QMMM Calculations<a class="headerlink" href="#QMMM-Calculations" title="Perm
 T00 ERR ...   Level =   54 DFT = +1.6255 VXC = -0.3926 S-X = -0.1272 S-C = -0.0030 GWA = +1.8879
 T00 ERR ...   Level =   55 DFT = +1.8646 VXC = -0.3876 S-X = -0.1147 S-C = +0.0032 GWA = +2.1406
 T00 ERR ...   Level =   56 DFT = +1.9754 VXC = -0.3803 S-X = -0.1060 S-C = -0.0467 GWA = +2.2030
-T00 ERR ... 2023-8-25 5:27:32 Calculated offdiagonal part of Sigma
-T00 ERR ... 2023-8-25 5:27:32 Full quasiparticle Hamiltonian
+T00 ERR ... 2023-9-1 5:25:27 Calculated offdiagonal part of Sigma
+T00 ERR ... 2023-9-1 5:25:27 Full quasiparticle Hamiltonian
 T00 ERR ...   ====== Diagonalized quasiparticle energies (Hartree) ======
 T00 ERR ...   Level =    0 PQP = -100.514041 DQP = -100.514070
 T00 ERR ...   Level =    1 PQP = -10.514945 DQP = -10.515280
@@ -1785,34 +1785,34 @@ <h2>QMMM Calculations<a class="headerlink" href="#QMMM-Calculations" title="Perm
 T00 ERR ...   Level =   54 PQP = +1.887856 DQP = +1.948671
 T00 ERR ...   Level =   55 PQP = +2.140569 DQP = +2.151560
 T00 ERR ...   Level =   56 PQP = +2.202959 DQP = +2.219519
-T00 ERR ... 2023-8-25 5:27:32 Diagonalized QP Hamiltonian
-T00 ERR ... 2023-8-25 5:27:32 GW calculation took 2.004811604 seconds.
-T00 ERR ... 2023-8-25 5:27:32 Setup Full triplet hamiltonian
-T00 ERR ... 2023-8-25 5:27:32 Davidson Solver using 4 threads.
-T00 ERR ... 2023-8-25 5:27:32 Tolerance : 0.0001
-T00 ERR ... 2023-8-25 5:27:32 DPR Correction
-T00 ERR ... 2023-8-25 5:27:32 Matrix size : 1540x1540
-T00 ERR ... 2023-8-25 5:27:32 iter      Search Space    Norm
-T00 ERR ... 2023-8-25 5:27:33    0          200          7.58e-02         0.00% converged
-T00 ERR ... 2023-8-25 5:27:34    1          310          1.05e-02         0.00% converged
-T00 ERR ... 2023-8-25 5:27:36    2          420          7.07e-04        47.00% converged
-T00 ERR ... 2023-8-25 5:27:39    3          479          5.76e-05        100.00% converged
-T00 ERR ... 2023-8-25 5:27:39 Davidson converged after 3 iterations.
-T00 ERR ... 2023-8-25 5:27:39-----------------------------------
-T00 ERR ... 2023-8-25 5:27:39- Davidson ran for 6.556653519secs.
-T00 ERR ... 2023-8-25 5:27:39-----------------------------------
-T00 ERR ... 2023-8-25 5:27:39 Solved BSE for triplets
+T00 ERR ... 2023-9-1 5:25:27 Diagonalized QP Hamiltonian
+T00 ERR ... 2023-9-1 5:25:27 GW calculation took 2.083322711 seconds.
+T00 ERR ... 2023-9-1 5:25:27 Setup Full triplet hamiltonian
+T00 ERR ... 2023-9-1 5:25:27 Davidson Solver using 4 threads.
+T00 ERR ... 2023-9-1 5:25:27 Tolerance : 0.0001
+T00 ERR ... 2023-9-1 5:25:27 DPR Correction
+T00 ERR ... 2023-9-1 5:25:27 Matrix size : 1540x1540
+T00 ERR ... 2023-9-1 5:25:27 iter       Search Space    Norm
+T00 ERR ... 2023-9-1 5:25:27    0          200   7.58e-02         0.00% converged
+T00 ERR ... 2023-9-1 5:25:29    1          310   1.05e-02         0.00% converged
+T00 ERR ... 2023-9-1 5:25:31    2          420   7.07e-04        47.00% converged
+T00 ERR ... 2023-9-1 5:25:34    3          479   5.76e-05        100.00% converged
+T00 ERR ... 2023-9-1 5:25:34 Davidson converged after 3 iterations.
+T00 ERR ... 2023-9-1 5:25:34-----------------------------------
+T00 ERR ... 2023-9-1 5:25:34- Davidson ran for 6.811628661secs.
+T00 ERR ... 2023-9-1 5:25:34-----------------------------------
+T00 ERR ... 2023-9-1 5:25:34 Solved BSE for triplets
 T00 ERR ...   ====== triplet energies (eV) ======
-T00 ERR ...   T =    1 Omega = +3.800521430792 eV  lamdba = +326.27 nm &lt;FT&gt; = +12.4571 &lt;K_d&gt; = -8.6566
+T00 ERR ...   T =    1 Omega = +3.800521430791 eV  lamdba = +326.27 nm &lt;FT&gt; = +12.4571 &lt;K_d&gt; = -8.6566
 T00 ERR ...            HOMO-0   -&gt; LUMO+0    : 94.9%
 T00 ERR ...
 T00 ERR ...   T =    2 Omega = +4.694966966170 eV  lamdba = +264.11 nm &lt;FT&gt; = +12.1025 &lt;K_d&gt; = -7.4075
 T00 ERR ...            HOMO-1   -&gt; LUMO+0    : 94.7%
 T00 ERR ...
-T00 ERR ...   T =    3 Omega = +6.074096141470 eV  lamdba = +204.15 nm &lt;FT&gt; = +14.0290 &lt;K_d&gt; = -7.9549
+T00 ERR ...   T =    3 Omega = +6.074096141469 eV  lamdba = +204.15 nm &lt;FT&gt; = +14.0290 &lt;K_d&gt; = -7.9549
 T00 ERR ...            HOMO-0   -&gt; LUMO+2    : 85.7%
 T00 ERR ...
-T00 ERR ...   T =    4 Omega = +6.651175902910 eV  lamdba = +186.43 nm &lt;FT&gt; = +14.1721 &lt;K_d&gt; = -7.5209
+T00 ERR ...   T =    4 Omega = +6.651175902909 eV  lamdba = +186.43 nm &lt;FT&gt; = +14.1721 &lt;K_d&gt; = -7.5209
 T00 ERR ...            HOMO-1   -&gt; LUMO+2    : 93.6%
 T00 ERR ...
 T00 ERR ...   T =    5 Omega = +7.119113565350 eV  lamdba = +174.18 nm &lt;FT&gt; = +13.8290 &lt;K_d&gt; = -6.7099
@@ -1830,7 +1830,7 @@ <h2>QMMM Calculations<a class="headerlink" href="#QMMM-Calculations" title="Perm
 T00 ERR ...   T =    9 Omega = +8.709150954950 eV  lamdba = +142.38 nm &lt;FT&gt; = +15.7033 &lt;K_d&gt; = -6.9942
 T00 ERR ...            HOMO-5   -&gt; LUMO+0    : 89.9%
 T00 ERR ...
-T00 ERR ...   T =   10 Omega = +8.808130418323 eV  lamdba = +140.78 nm &lt;FT&gt; = +15.2710 &lt;K_d&gt; = -6.4628
+T00 ERR ...   T =   10 Omega = +8.808130418322 eV  lamdba = +140.78 nm &lt;FT&gt; = +15.2710 &lt;K_d&gt; = -6.4628
 T00 ERR ...            HOMO-0   -&gt; LUMO+4    : 59.4%
 T00 ERR ...
 T00 ERR ...   T =   11 Omega = +8.861820701809 eV  lamdba = +139.93 nm &lt;FT&gt; = +15.7347 &lt;K_d&gt; = -6.8729
@@ -1854,7 +1854,7 @@ <h2>QMMM Calculations<a class="headerlink" href="#QMMM-Calculations" title="Perm
 T00 ERR ...   T =   17 Omega = +9.949243156791 eV  lamdba = +124.63 nm &lt;FT&gt; = +16.2195 &lt;K_d&gt; = -6.2702
 T00 ERR ...            HOMO-0   -&gt; LUMO+5    : 85.3%
 T00 ERR ...
-T00 ERR ...   T =   18 Omega = +10.372249697089 eV  lamdba = +119.55 nm &lt;FT&gt; = +16.6600 &lt;K_d&gt; = -6.2877
+T00 ERR ...   T =   18 Omega = +10.372249697088 eV  lamdba = +119.55 nm &lt;FT&gt; = +16.6600 &lt;K_d&gt; = -6.2877
 T00 ERR ...            HOMO-2   -&gt; LUMO+2    : 76.5%
 T00 ERR ...
 T00 ERR ...   T =   19 Omega = +10.741780841210 eV  lamdba = +115.44 nm &lt;FT&gt; = +17.3684 &lt;K_d&gt; = -6.6266
@@ -1867,18 +1867,18 @@ <h2>QMMM Calculations<a class="headerlink" href="#QMMM-Calculations" title="Perm
 T00 ERR ...   T =   22 Omega = +10.871821171512 eV  lamdba = +114.06 nm &lt;FT&gt; = +18.8968 &lt;K_d&gt; = -8.0250
 T00 ERR ...            HOMO-2   -&gt; LUMO+4    : 54.2%
 T00 ERR ...
-T00 ERR ...   T =   23 Omega = +10.941563572003 eV  lamdba = +113.33 nm &lt;FT&gt; = +17.8090 &lt;K_d&gt; = -6.8674
+T00 ERR ...   T =   23 Omega = +10.941563572002 eV  lamdba = +113.33 nm &lt;FT&gt; = +17.8090 &lt;K_d&gt; = -6.8674
 T00 ERR ...            HOMO-5   -&gt; LUMO+2    : 92.2%
 T00 ERR ...
 T00 ERR ...   T =   24 Omega = +10.955429010708 eV  lamdba = +113.19 nm &lt;FT&gt; = +17.2538 &lt;K_d&gt; = -6.2984
 T00 ERR ...
-T00 ERR ...   T =   25 Omega = +11.145405777979 eV  lamdba = +111.26 nm &lt;FT&gt; = +18.4633 &lt;K_d&gt; = -7.3179
+T00 ERR ...   T =   25 Omega = +11.145405777978 eV  lamdba = +111.26 nm &lt;FT&gt; = +18.4633 &lt;K_d&gt; = -7.3179
 T00 ERR ...            HOMO-4   -&gt; LUMO+2    : 80.3%
 T00 ERR ...
 T00 ERR ...   T =   26 Omega = +11.282093256350 eV  lamdba = +109.91 nm &lt;FT&gt; = +17.7995 &lt;K_d&gt; = -6.5174
 T00 ERR ...            HOMO-5   -&gt; LUMO+1    : 75.3%
 T00 ERR ...
-T00 ERR ...   T =   27 Omega = +11.453990337267 eV  lamdba = +108.26 nm &lt;FT&gt; = +17.1892 &lt;K_d&gt; = -5.7352
+T00 ERR ...   T =   27 Omega = +11.453990337266 eV  lamdba = +108.26 nm &lt;FT&gt; = +17.1892 &lt;K_d&gt; = -5.7352
 T00 ERR ...
 T00 ERR ...   T =   28 Omega = +11.466213322394 eV  lamdba = +108.14 nm &lt;FT&gt; = +18.8876 &lt;K_d&gt; = -7.4213
 T00 ERR ...            HOMO-2   -&gt; LUMO+3    : 57.7%
@@ -1887,19 +1887,19 @@ <h2>QMMM Calculations<a class="headerlink" href="#QMMM-Calculations" title="Perm
 T00 ERR ...
 T00 ERR ...   T =   30 Omega = +11.691983352295 eV  lamdba = +106.06 nm &lt;FT&gt; = +18.9088 &lt;K_d&gt; = -7.2168
 T00 ERR ...
-T00 ERR ...   T =   31 Omega = +11.775134576848 eV  lamdba = +105.31 nm &lt;FT&gt; = +17.3378 &lt;K_d&gt; = -5.5627
+T00 ERR ...   T =   31 Omega = +11.775134576847 eV  lamdba = +105.31 nm &lt;FT&gt; = +17.3378 &lt;K_d&gt; = -5.5627
 T00 ERR ...            HOMO-1   -&gt; LUMO+7    : 82.6%
 T00 ERR ...
 T00 ERR ...   T =   32 Omega = +11.931979773920 eV  lamdba = +103.92 nm &lt;FT&gt; = +20.3555 &lt;K_d&gt; = -8.4235
 T00 ERR ...
 T00 ERR ...   T =   33 Omega = +12.071742757957 eV  lamdba = +102.72 nm &lt;FT&gt; = +20.1423 &lt;K_d&gt; = -8.0706
 T00 ERR ...
-T00 ERR ...   T =   34 Omega = +12.197608808939 eV  lamdba = +101.66 nm &lt;FT&gt; = +19.0738 &lt;K_d&gt; = -6.8762
+T00 ERR ...   T =   34 Omega = +12.197608808938 eV  lamdba = +101.66 nm &lt;FT&gt; = +19.0738 &lt;K_d&gt; = -6.8762
 T00 ERR ...            HOMO-6   -&gt; LUMO+2    : 71.1%
 T00 ERR ...
 T00 ERR ...   T =   35 Omega = +12.203319981638 eV  lamdba = +101.61 nm &lt;FT&gt; = +19.7412 &lt;K_d&gt; = -7.5378
 T00 ERR ...
-T00 ERR ...   T =   36 Omega = +12.569565764215 eV  lamdba = +98.65 nm &lt;FT&gt; = +19.4324 &lt;K_d&gt; = -6.8629
+T00 ERR ...   T =   36 Omega = +12.569565764216 eV  lamdba = +98.65 nm &lt;FT&gt; = +19.4324 &lt;K_d&gt; = -6.8629
 T00 ERR ...            HOMO-6   -&gt; LUMO+1    : 68.7%
 T00 ERR ...
 T00 ERR ...   T =   37 Omega = +12.665145910551 eV  lamdba = +97.91 nm &lt;FT&gt; = +19.4992 &lt;K_d&gt; = -6.8341
@@ -1913,7 +1913,7 @@ <h2>QMMM Calculations<a class="headerlink" href="#QMMM-Calculations" title="Perm
 T00 ERR ...   T =   40 Omega = +13.102947112629 eV  lamdba = +94.64 nm &lt;FT&gt; = +19.2979 &lt;K_d&gt; = -6.1950
 T00 ERR ...            HOMO-5   -&gt; LUMO+3    : 52.5%
 T00 ERR ...
-T00 ERR ...   T =   41 Omega = +13.193096834033 eV  lamdba = +93.99 nm &lt;FT&gt; = +20.5828 &lt;K_d&gt; = -7.3897
+T00 ERR ...   T =   41 Omega = +13.193096834034 eV  lamdba = +93.99 nm &lt;FT&gt; = +20.5828 &lt;K_d&gt; = -7.3897
 T00 ERR ...            HOMO-4   -&gt; LUMO+4    : 60.6%
 T00 ERR ...
 T00 ERR ...   T =   42 Omega = +13.416005950061 eV  lamdba = +92.43 nm &lt;FT&gt; = +19.6982 &lt;K_d&gt; = -6.2822
@@ -1939,7 +1939,7 @@ <h2>QMMM Calculations<a class="headerlink" href="#QMMM-Calculations" title="Perm
 T00 ERR ...
 T00 ERR ...   T =   49 Omega = +14.229822331260 eV  lamdba = +87.14 nm &lt;FT&gt; = +20.8462 &lt;K_d&gt; = -6.6164
 T00 ERR ...
-T00 ERR ...   T =   50 Omega = +14.352398675231 eV  lamdba = +86.40 nm &lt;FT&gt; = +20.1582 &lt;K_d&gt; = -5.8058
+T00 ERR ...   T =   50 Omega = +14.352398675232 eV  lamdba = +86.40 nm &lt;FT&gt; = +20.1582 &lt;K_d&gt; = -5.8058
 T00 ERR ...
 T00 ERR ...   T =   51 Omega = +14.626321544760 eV  lamdba = +84.78 nm &lt;FT&gt; = +20.3931 &lt;K_d&gt; = -5.7668
 T00 ERR ...            HOMO-5   -&gt; LUMO+5    : 87.4%
@@ -1950,21 +1950,21 @@ <h2>QMMM Calculations<a class="headerlink" href="#QMMM-Calculations" title="Perm
 T00 ERR ...
 T00 ERR ...   T =   54 Omega = +14.797809421462 eV  lamdba = +83.80 nm &lt;FT&gt; = +21.2423 &lt;K_d&gt; = -6.4445
 T00 ERR ...
-T00 ERR ...   T =   55 Omega = +14.977989879892 eV  lamdba = +82.79 nm &lt;FT&gt; = +21.3991 &lt;K_d&gt; = -6.4211
+T00 ERR ...   T =   55 Omega = +14.977989879890 eV  lamdba = +82.79 nm &lt;FT&gt; = +21.3991 &lt;K_d&gt; = -6.4211
 T00 ERR ...            HOMO-0   -&gt; LUMO+9    : 91.0%
 T00 ERR ...
-T00 ERR ...   T =   56 Omega = +15.033548768186 eV  lamdba = +82.48 nm &lt;FT&gt; = +21.7466 &lt;K_d&gt; = -6.7131
+T00 ERR ...   T =   56 Omega = +15.033548768185 eV  lamdba = +82.48 nm &lt;FT&gt; = +21.7466 &lt;K_d&gt; = -6.7131
 T00 ERR ...            HOMO-7   -&gt; LUMO+2    : 89.7%
 T00 ERR ...
 T00 ERR ...   T =   57 Omega = +15.218372685490 eV  lamdba = +81.48 nm &lt;FT&gt; = +21.1969 &lt;K_d&gt; = -5.9785
 T00 ERR ...
-T00 ERR ...   T =   58 Omega = +15.285725753537 eV  lamdba = +81.12 nm &lt;FT&gt; = +21.4282 &lt;K_d&gt; = -6.1425
+T00 ERR ...   T =   58 Omega = +15.285725753536 eV  lamdba = +81.12 nm &lt;FT&gt; = +21.4282 &lt;K_d&gt; = -6.1425
 T00 ERR ...            HOMO-1   -&gt; LUMO+9    : 62.6%
 T00 ERR ...
 T00 ERR ...   T =   59 Omega = +15.501427404868 eV  lamdba = +79.99 nm &lt;FT&gt; = +22.1254 &lt;K_d&gt; = -6.6240
 T00 ERR ...            HOMO-7   -&gt; LUMO+1    : 64.6%
 T00 ERR ...
-T00 ERR ...   T =   60 Omega = +15.528998248809 eV  lamdba = +79.85 nm &lt;FT&gt; = +21.1314 &lt;K_d&gt; = -5.6024
+T00 ERR ...   T =   60 Omega = +15.528998248810 eV  lamdba = +79.85 nm &lt;FT&gt; = +21.1314 &lt;K_d&gt; = -5.6024
 T00 ERR ...            HOMO-5   -&gt; LUMO+6    : 72.4%
 T00 ERR ...
 T00 ERR ...   T =   61 Omega = +15.663952593306 eV  lamdba = +79.16 nm &lt;FT&gt; = +21.7980 &lt;K_d&gt; = -6.1341
@@ -1973,19 +1973,19 @@ <h2>QMMM Calculations<a class="headerlink" href="#QMMM-Calculations" title="Perm
 T00 ERR ...   T =   62 Omega = +15.742997432177 eV  lamdba = +78.77 nm &lt;FT&gt; = +21.7923 &lt;K_d&gt; = -6.0493
 T00 ERR ...            HOMO-4   -&gt; LUMO+7    : 54.7%
 T00 ERR ...
-T00 ERR ...   T =   63 Omega = +15.764371834033 eV  lamdba = +78.66 nm &lt;FT&gt; = +21.8317 &lt;K_d&gt; = -6.0673
+T00 ERR ...   T =   63 Omega = +15.764371834032 eV  lamdba = +78.66 nm &lt;FT&gt; = +21.8317 &lt;K_d&gt; = -6.0673
 T00 ERR ...            HOMO-3   -&gt; LUMO+7    : 59.6%
 T00 ERR ...
 T00 ERR ...   T =   64 Omega = +15.895014330042 eV  lamdba = +78.01 nm &lt;FT&gt; = +22.8397 &lt;K_d&gt; = -6.9447
 T00 ERR ...            HOMO-2   -&gt; LUMO+8    : 88.0%
 T00 ERR ...
-T00 ERR ...   T =   65 Omega = +15.969211519635 eV  lamdba = +77.65 nm &lt;FT&gt; = +22.6676 &lt;K_d&gt; = -6.6984
+T00 ERR ...   T =   65 Omega = +15.969211519634 eV  lamdba = +77.65 nm &lt;FT&gt; = +22.6676 &lt;K_d&gt; = -6.6984
 T00 ERR ...            HOMO-9   -&gt; LUMO+2    : 65.8%
 T00 ERR ...
 T00 ERR ...   T =   66 Omega = +16.213130126459 eV  lamdba = +76.48 nm &lt;FT&gt; = +22.9353 &lt;K_d&gt; = -6.7222
 T00 ERR ...            HOMO-8   -&gt; LUMO+2    : 88.1%
 T00 ERR ...
-T00 ERR ...   T =   67 Omega = +16.343398782913 eV  lamdba = +75.87 nm &lt;FT&gt; = +22.5044 &lt;K_d&gt; = -6.1610
+T00 ERR ...   T =   67 Omega = +16.343398782912 eV  lamdba = +75.87 nm &lt;FT&gt; = +22.5044 &lt;K_d&gt; = -6.1610
 T00 ERR ...            HOMO-6   -&gt; LUMO+7    : 63.1%
 T00 ERR ...
 T00 ERR ...   T =   68 Omega = +16.371486940924 eV  lamdba = +75.74 nm &lt;FT&gt; = +23.0796 &lt;K_d&gt; = -6.7081
@@ -1994,16 +1994,16 @@ <h2>QMMM Calculations<a class="headerlink" href="#QMMM-Calculations" title="Perm
 T00 ERR ...   T =   69 Omega = +16.587978914076 eV  lamdba = +74.75 nm &lt;FT&gt; = +22.1840 &lt;K_d&gt; = -5.5961
 T00 ERR ...            HOMO-6   -&gt; LUMO+6    : 63.4%
 T00 ERR ...
-T00 ERR ...   T =   70 Omega = +16.608064052571 eV  lamdba = +74.66 nm &lt;FT&gt; = +24.1053 &lt;K_d&gt; = -7.4973
+T00 ERR ...   T =   70 Omega = +16.608064052572 eV  lamdba = +74.66 nm &lt;FT&gt; = +24.1053 &lt;K_d&gt; = -7.4973
 T00 ERR ...            HOMO-1   -&gt; LUMO+10   : 79.2%
 T00 ERR ...
 T00 ERR ...   T =   71 Omega = +16.624358781249 eV  lamdba = +74.59 nm &lt;FT&gt; = +23.1231 &lt;K_d&gt; = -6.4988
 T00 ERR ...            HOMO-8   -&gt; LUMO+1    : 87.2%
 T00 ERR ...
-T00 ERR ...   T =   72 Omega = +17.063848558633 eV  lamdba = +72.67 nm &lt;FT&gt; = +24.0548 &lt;K_d&gt; = -6.9910
+T00 ERR ...   T =   72 Omega = +17.063848558634 eV  lamdba = +72.67 nm &lt;FT&gt; = +24.0548 &lt;K_d&gt; = -6.9910
 T00 ERR ...            HOMO-5   -&gt; LUMO+8    : 54.0%
 T00 ERR ...
-T00 ERR ...   T =   73 Omega = +17.081968649522 eV  lamdba = +72.59 nm &lt;FT&gt; = +23.6659 &lt;K_d&gt; = -6.5839
+T00 ERR ...   T =   73 Omega = +17.081968649521 eV  lamdba = +72.59 nm &lt;FT&gt; = +23.6659 &lt;K_d&gt; = -6.5839
 T00 ERR ...            HOMO-0   -&gt; LUMO+10   : 94.5%
 T00 ERR ...
 T00 ERR ...   T =   74 Omega = +17.140387510643 eV  lamdba = +72.34 nm &lt;FT&gt; = +23.6413 &lt;K_d&gt; = -6.5010
@@ -2024,18 +2024,18 @@ <h2>QMMM Calculations<a class="headerlink" href="#QMMM-Calculations" title="Perm
 T00 ERR ...
 T00 ERR ...   T =   80 Omega = +18.038841468613 eV  lamdba = +68.74 nm &lt;FT&gt; = +24.3755 &lt;K_d&gt; = -6.3366
 T00 ERR ...
-T00 ERR ...   T =   81 Omega = +18.110269417835 eV  lamdba = +68.47 nm &lt;FT&gt; = +24.3473 &lt;K_d&gt; = -6.2370
+T00 ERR ...   T =   81 Omega = +18.110269417836 eV  lamdba = +68.47 nm &lt;FT&gt; = +24.3473 &lt;K_d&gt; = -6.2370
 T00 ERR ...            HOMO-0   -&gt; LUMO+11   : 66.5%
 T00 ERR ...
-T00 ERR ...   T =   82 Omega = +18.191148135730 eV  lamdba = +68.17 nm &lt;FT&gt; = +25.1044 &lt;K_d&gt; = -6.9133
+T00 ERR ...   T =   82 Omega = +18.191148135731 eV  lamdba = +68.17 nm &lt;FT&gt; = +25.1044 &lt;K_d&gt; = -6.9133
 T00 ERR ...            HOMO-1   -&gt; LUMO+11   : 50.5%
 T00 ERR ...
-T00 ERR ...   T =   83 Omega = +18.198838472261 eV  lamdba = +68.14 nm &lt;FT&gt; = +24.4910 &lt;K_d&gt; = -6.2922
+T00 ERR ...   T =   83 Omega = +18.198838472260 eV  lamdba = +68.14 nm &lt;FT&gt; = +24.4910 &lt;K_d&gt; = -6.2922
 T00 ERR ...            HOMO-2   -&gt; LUMO+9    : 75.9%
 T00 ERR ...
 T00 ERR ...   T =   84 Omega = +18.201043123708 eV  lamdba = +68.13 nm &lt;FT&gt; = +24.4013 &lt;K_d&gt; = -6.2002
 T00 ERR ...
-T00 ERR ...   T =   85 Omega = +18.406707434041 eV  lamdba = +67.37 nm &lt;FT&gt; = +25.1709 &lt;K_d&gt; = -6.7642
+T00 ERR ...   T =   85 Omega = +18.406707434042 eV  lamdba = +67.37 nm &lt;FT&gt; = +25.1709 &lt;K_d&gt; = -6.7642
 T00 ERR ...
 T00 ERR ...   T =   86 Omega = +18.445772781099 eV  lamdba = +67.22 nm &lt;FT&gt; = +25.0497 &lt;K_d&gt; = -6.6039
 T00 ERR ...
@@ -2043,28 +2043,28 @@ <h2>QMMM Calculations<a class="headerlink" href="#QMMM-Calculations" title="Perm
 T00 ERR ...
 T00 ERR ...   T =   88 Omega = +18.575007133567 eV  lamdba = +66.76 nm &lt;FT&gt; = +24.8250 &lt;K_d&gt; = -6.2500
 T00 ERR ...
-T00 ERR ...   T =   89 Omega = +18.646947170119 eV  lamdba = +66.50 nm &lt;FT&gt; = +25.4932 &lt;K_d&gt; = -6.8463
+T00 ERR ...   T =   89 Omega = +18.646947170118 eV  lamdba = +66.50 nm &lt;FT&gt; = +25.4932 &lt;K_d&gt; = -6.8463
 T00 ERR ...            HOMO-11  -&gt; LUMO+0    : 94.0%
 T00 ERR ...
-T00 ERR ...   T =   90 Omega = +18.988244029255 eV  lamdba = +65.30 nm &lt;FT&gt; = +25.0036 &lt;K_d&gt; = -6.0154
+T00 ERR ...   T =   90 Omega = +18.988244029254 eV  lamdba = +65.30 nm &lt;FT&gt; = +25.0036 &lt;K_d&gt; = -6.0154
 T00 ERR ...
 T00 ERR ...   T =   91 Omega = +19.006409130893 eV  lamdba = +65.24 nm &lt;FT&gt; = +25.1025 &lt;K_d&gt; = -6.0961
 T00 ERR ...
-T00 ERR ...   T =   92 Omega = +19.012109497130 eV  lamdba = +65.22 nm &lt;FT&gt; = +25.7439 &lt;K_d&gt; = -6.7318
+T00 ERR ...   T =   92 Omega = +19.012109497129 eV  lamdba = +65.22 nm &lt;FT&gt; = +25.7439 &lt;K_d&gt; = -6.7318
 T00 ERR ...
-T00 ERR ...   T =   93 Omega = +19.214954330978 eV  lamdba = +64.53 nm &lt;FT&gt; = +25.8376 &lt;K_d&gt; = -6.6226
+T00 ERR ...   T =   93 Omega = +19.214954330977 eV  lamdba = +64.53 nm &lt;FT&gt; = +25.8376 &lt;K_d&gt; = -6.6226
 T00 ERR ...            HOMO-5   -&gt; LUMO+9    : 71.1%
 T00 ERR ...
-T00 ERR ...   T =   94 Omega = +19.358225650150 eV  lamdba = +64.06 nm &lt;FT&gt; = +25.4621 &lt;K_d&gt; = -6.1038
+T00 ERR ...   T =   94 Omega = +19.358225650149 eV  lamdba = +64.06 nm &lt;FT&gt; = +25.4621 &lt;K_d&gt; = -6.1038
 T00 ERR ...            HOMO-8   -&gt; LUMO+5    : 60.7%
 T00 ERR ...
 T00 ERR ...   T =   95 Omega = +19.516935149281 eV  lamdba = +63.53 nm &lt;FT&gt; = +26.2338 &lt;K_d&gt; = -6.7169
 T00 ERR ...
-T00 ERR ...   T =   96 Omega = +19.559910452612 eV  lamdba = +63.39 nm &lt;FT&gt; = +26.2950 &lt;K_d&gt; = -6.7351
+T00 ERR ...   T =   96 Omega = +19.559910452611 eV  lamdba = +63.39 nm &lt;FT&gt; = +26.2950 &lt;K_d&gt; = -6.7351
 T00 ERR ...
 T00 ERR ...   T =   97 Omega = +19.772263980150 eV  lamdba = +62.71 nm &lt;FT&gt; = +25.6089 &lt;K_d&gt; = -5.8366
 T00 ERR ...
-T00 ERR ...   T =   98 Omega = +19.848681272948 eV  lamdba = +62.47 nm &lt;FT&gt; = +26.8918 &lt;K_d&gt; = -7.0431
+T00 ERR ...   T =   98 Omega = +19.848681272947 eV  lamdba = +62.47 nm &lt;FT&gt; = +26.8918 &lt;K_d&gt; = -7.0431
 T00 ERR ...            HOMO-0   -&gt; LUMO+14   : 57.1%
 T00 ERR ...
 T00 ERR ...   T =   99 Omega = +19.860797635324 eV  lamdba = +62.43 nm &lt;FT&gt; = +26.1548 &lt;K_d&gt; = -6.2940
@@ -2073,21 +2073,21 @@ <h2>QMMM Calculations<a class="headerlink" href="#QMMM-Calculations" title="Perm
 T00 ERR ...   T =  100 Omega = +20.010629463152 eV  lamdba = +61.97 nm &lt;FT&gt; = +26.9445 &lt;K_d&gt; = -6.9339
 T00 ERR ...            HOMO-1   -&gt; LUMO+13   : 87.7%
 T00 ERR ...
-T00 ERR ... 2023-8-25 5:27:39 Setup Full singlet hamiltonian
-T00 ERR ... 2023-8-25 5:27:39 Davidson Solver using 4 threads.
-T00 ERR ... 2023-8-25 5:27:39 Tolerance : 0.0001
-T00 ERR ... 2023-8-25 5:27:39 DPR Correction
-T00 ERR ... 2023-8-25 5:27:39 Matrix size : 1540x1540
-T00 ERR ... 2023-8-25 5:27:39 iter      Search Space    Norm
-T00 ERR ... 2023-8-25 5:27:39    0          200          2.30e-01         0.00% converged
-T00 ERR ... 2023-8-25 5:27:41    1          310          1.39e-02         0.00% converged
-T00 ERR ... 2023-8-25 5:27:43    2          420          8.64e-04        48.00% converged
-T00 ERR ... 2023-8-25 5:27:46    3          478          6.21e-05        100.00% converged
-T00 ERR ... 2023-8-25 5:27:46 Davidson converged after 3 iterations.
-T00 ERR ... 2023-8-25 5:27:46-----------------------------------
-T00 ERR ... 2023-8-25 5:27:46- Davidson ran for 7.108028466secs.
-T00 ERR ... 2023-8-25 5:27:46-----------------------------------
-T00 ERR ... 2023-8-25 5:27:46 Solved BSE for singlets
+T00 ERR ... 2023-9-1 5:25:34 Setup Full singlet hamiltonian
+T00 ERR ... 2023-9-1 5:25:34 Davidson Solver using 4 threads.
+T00 ERR ... 2023-9-1 5:25:34 Tolerance : 0.0001
+T00 ERR ... 2023-9-1 5:25:34 DPR Correction
+T00 ERR ... 2023-9-1 5:25:34 Matrix size : 1540x1540
+T00 ERR ... 2023-9-1 5:25:34 iter       Search Space    Norm
+T00 ERR ... 2023-9-1 5:25:34    0          200   2.30e-01         0.00% converged
+T00 ERR ... 2023-9-1 5:25:36    1          310   1.39e-02         0.00% converged
+T00 ERR ... 2023-9-1 5:25:38    2          420   8.64e-04        48.00% converged
+T00 ERR ... 2023-9-1 5:25:41    3          478   6.21e-05        100.00% converged
+T00 ERR ... 2023-9-1 5:25:41 Davidson converged after 3 iterations.
+T00 ERR ... 2023-9-1 5:25:41-----------------------------------
+T00 ERR ... 2023-9-1 5:25:41- Davidson ran for 7.452402322secs.
+T00 ERR ... 2023-9-1 5:25:41-----------------------------------
+T00 ERR ... 2023-9-1 5:25:41 Solved BSE for singlets
 T00 ERR ...   ====== singlet energies (eV) ======
 T00 ERR ...   S =    1 Omega = +6.263423651002 eV  lamdba = +197.97 nm &lt;FT&gt; = +12.4758 &lt;K_x&gt; = +0.6208 &lt;K_d&gt; = -6.8331
 T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.7024 dy = -0.1605 dz = +0.2943 |d|^2 = +0.6057 f = +0.0929
@@ -2098,7 +2098,7 @@ <h2>QMMM Calculations<a class="headerlink" href="#QMMM-Calculations" title="Perm
 T00 ERR ...            HOMO-0   -&gt; LUMO+0    : 95.1%
 T00 ERR ...
 T00 ERR ...   S =    3 Omega = +7.590770427166 eV  lamdba = +163.36 nm &lt;FT&gt; = +13.7769 &lt;K_x&gt; = +0.3285 &lt;K_d&gt; = -6.5146
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0036 dy = -0.0062 dz = +0.0118 |d|^2 = +0.0002 f = +0.0000
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0036 dy = +0.0062 dz = -0.0118 |d|^2 = +0.0002 f = +0.0000
 T00 ERR ...            HOMO-0   -&gt; LUMO+1    : 96.8%
 T00 ERR ...
 T00 ERR ...   S =    4 Omega = +7.681559754154 eV  lamdba = +161.43 nm &lt;FT&gt; = +14.0648 &lt;K_x&gt; = +0.3745 &lt;K_d&gt; = -6.7578
@@ -2106,23 +2106,23 @@ <h2>QMMM Calculations<a class="headerlink" href="#QMMM-Calculations" title="Perm
 T00 ERR ...            HOMO-1   -&gt; LUMO+1    : 98.5%
 T00 ERR ...
 T00 ERR ...   S =    5 Omega = +8.275900856601 eV  lamdba = +149.83 nm &lt;FT&gt; = +14.6129 &lt;K_x&gt; = +0.5051 &lt;K_d&gt; = -6.8420
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1058 dy = -0.1054 dz = +0.1973 |d|^2 = +0.0612 f = +0.0124
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1058 dy = +0.1054 dz = -0.1973 |d|^2 = +0.0612 f = +0.0124
 T00 ERR ...            HOMO-2   -&gt; LUMO+0    : 95.8%
 T00 ERR ...
-T00 ERR ...   S =    6 Omega = +8.358955903603 eV  lamdba = +148.34 nm &lt;FT&gt; = +14.5446 &lt;K_x&gt; = +1.0457 &lt;K_d&gt; = -7.2313
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +1.0896 dy = -0.2483 dz = +0.4566 |d|^2 = +1.4574 f = +0.2985
+T00 ERR ...   S =    6 Omega = +8.358955903602 eV  lamdba = +148.34 nm &lt;FT&gt; = +14.5446 &lt;K_x&gt; = +1.0457 &lt;K_d&gt; = -7.2313
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -1.0896 dy = +0.2483 dz = -0.4566 |d|^2 = +1.4574 f = +0.2985
 T00 ERR ...            HOMO-0   -&gt; LUMO+2    : 79.0%
 T00 ERR ...
 T00 ERR ...   S =    7 Omega = +8.565727381821 eV  lamdba = +144.76 nm &lt;FT&gt; = +14.5648 &lt;K_x&gt; = +0.8880 &lt;K_d&gt; = -6.8871
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0017 dy = -0.6182 dz = -0.3308 |d|^2 = +0.4916 f = +0.1032
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0017 dy = +0.6182 dz = +0.3308 |d|^2 = +0.4916 f = +0.1032
 T00 ERR ...            HOMO-1   -&gt; LUMO+2    : 93.1%
 T00 ERR ...
-T00 ERR ...   S =    8 Omega = +8.847610149338 eV  lamdba = +140.15 nm &lt;FT&gt; = +14.6677 &lt;K_x&gt; = +0.2891 &lt;K_d&gt; = -6.1092
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0001 dy = +0.0002 dz = -0.0000 |d|^2 = +0.0000 f = +0.0000
+T00 ERR ...   S =    8 Omega = +8.847610149337 eV  lamdba = +140.15 nm &lt;FT&gt; = +14.6677 &lt;K_x&gt; = +0.2891 &lt;K_d&gt; = -6.1092
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0001 dy = -0.0002 dz = +0.0000 |d|^2 = +0.0000 f = +0.0000
 T00 ERR ...            HOMO-0   -&gt; LUMO+3    : 88.7%
 T00 ERR ...
-T00 ERR ...   S =    9 Omega = +9.080373076564 eV  lamdba = +136.56 nm &lt;FT&gt; = +15.3334 &lt;K_x&gt; = +0.1936 &lt;K_d&gt; = -6.4467
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0004 dy = +0.0001 dz = +0.0002 |d|^2 = +0.0000 f = +0.0000
+T00 ERR ...   S =    9 Omega = +9.080373076563 eV  lamdba = +136.56 nm &lt;FT&gt; = +15.3334 &lt;K_x&gt; = +0.1936 &lt;K_d&gt; = -6.4467
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0004 dy = -0.0001 dz = -0.0002 |d|^2 = +0.0000 f = +0.0000
 T00 ERR ...            HOMO-0   -&gt; LUMO+4    : 86.4%
 T00 ERR ...
 T00 ERR ...   S =   10 Omega = +9.305117626673 eV  lamdba = +133.26 nm &lt;FT&gt; = +14.8998 &lt;K_x&gt; = +0.1243 &lt;K_d&gt; = -5.7190
@@ -2130,11 +2130,11 @@ <h2>QMMM Calculations<a class="headerlink" href="#QMMM-Calculations" title="Perm
 T00 ERR ...            HOMO-1   -&gt; LUMO+3    : 95.1%
 T00 ERR ...
 T00 ERR ...   S =   11 Omega = +9.598787335889 eV  lamdba = +129.18 nm &lt;FT&gt; = +16.1572 &lt;K_x&gt; = +0.2711 &lt;K_d&gt; = -6.8295
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0379 dy = +0.0409 dz = -0.0767 |d|^2 = +0.0090 f = +0.0021
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0379 dy = -0.0409 dz = +0.0767 |d|^2 = +0.0090 f = +0.0021
 T00 ERR ...            HOMO-3   -&gt; LUMO+0    : 91.0%
 T00 ERR ...
 T00 ERR ...   S =   12 Omega = +9.705710728654 eV  lamdba = +127.76 nm &lt;FT&gt; = +16.2787 &lt;K_x&gt; = +0.3844 &lt;K_d&gt; = -6.9574
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0001 dy = +0.0077 dz = -0.0153 |d|^2 = +0.0003 f = +0.0001
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0001 dy = -0.0077 dz = +0.0153 |d|^2 = +0.0003 f = +0.0001
 T00 ERR ...            HOMO-4   -&gt; LUMO+0    : 84.9%
 T00 ERR ...
 T00 ERR ...   S =   13 Omega = +9.706714569635 eV  lamdba = +127.75 nm &lt;FT&gt; = +15.7705 &lt;K_x&gt; = +0.5410 &lt;K_d&gt; = -6.6048
@@ -2146,10 +2146,10 @@ <h2>QMMM Calculations<a class="headerlink" href="#QMMM-Calculations" title="Perm
 T00 ERR ...            HOMO-5   -&gt; LUMO+0    : 88.3%
 T00 ERR ...
 T00 ERR ...   S =   15 Omega = +10.345171461641 eV  lamdba = +119.86 nm &lt;FT&gt; = +16.9298 &lt;K_x&gt; = +0.3284 &lt;K_d&gt; = -6.9130
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0015 dy = +0.0006 dz = +0.0010 |d|^2 = +0.0000 f = +0.0000
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0015 dy = -0.0006 dz = -0.0010 |d|^2 = +0.0000 f = +0.0000
 T00 ERR ...            HOMO-6   -&gt; LUMO+0    : 75.9%
 T00 ERR ...
-T00 ERR ...   S =   16 Omega = +10.380202448275 eV  lamdba = +119.46 nm &lt;FT&gt; = +16.0851 &lt;K_x&gt; = +0.3185 &lt;K_d&gt; = -6.0234
+T00 ERR ...   S =   16 Omega = +10.380202448274 eV  lamdba = +119.46 nm &lt;FT&gt; = +16.0851 &lt;K_x&gt; = +0.3185 &lt;K_d&gt; = -6.0234
 T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0079 dy = -0.0072 dz = +0.0134 |d|^2 = +0.0003 f = +0.0001
 T00 ERR ...            HOMO-0   -&gt; LUMO+5    : 91.4%
 T00 ERR ...
@@ -2162,7 +2162,7 @@ <h2>QMMM Calculations<a class="headerlink" href="#QMMM-Calculations" title="Perm
 T00 ERR ...            HOMO-1   -&gt; LUMO+5    : 96.8%
 T00 ERR ...
 T00 ERR ...   S =   19 Omega = +11.006265568913 eV  lamdba = +112.66 nm &lt;FT&gt; = +17.2087 &lt;K_x&gt; = +1.1841 &lt;K_d&gt; = -7.3866
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0036 dy = +0.8918 dz = +0.4769 |d|^2 = +1.0228 f = +0.2758
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0036 dy = -0.8918 dz = -0.4769 |d|^2 = +1.0228 f = +0.2758
 T00 ERR ...            HOMO-2   -&gt; LUMO+1    : 86.7%
 T00 ERR ...
 T00 ERR ...   S =   20 Omega = +11.155437435172 eV  lamdba = +111.16 nm &lt;FT&gt; = +16.8796 &lt;K_x&gt; = +0.1941 &lt;K_d&gt; = -5.9183
@@ -2170,57 +2170,57 @@ <h2>QMMM Calculations<a class="headerlink" href="#QMMM-Calculations" title="Perm
 T00 ERR ...            HOMO-0   -&gt; LUMO+6    : 87.6%
 T00 ERR ...
 T00 ERR ...   S =   21 Omega = +11.354888643566 eV  lamdba = +109.20 nm &lt;FT&gt; = +18.0610 &lt;K_x&gt; = +0.4008 &lt;K_d&gt; = -7.1069
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0002 dy = +0.0015 dz = +0.0008 |d|^2 = +0.0000 f = +0.0000
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0002 dy = -0.0015 dz = -0.0008 |d|^2 = +0.0000 f = +0.0000
 T00 ERR ...            HOMO-3   -&gt; LUMO+2    : 76.9%
 T00 ERR ...
-T00 ERR ...   S =   22 Omega = +11.437094056819 eV  lamdba = +108.42 nm &lt;FT&gt; = +17.2404 &lt;K_x&gt; = +0.3927 &lt;K_d&gt; = -6.1960
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0001 dy = -0.0006 dz = -0.0005 |d|^2 = +0.0000 f = +0.0000
+T00 ERR ...   S =   22 Omega = +11.437094056818 eV  lamdba = +108.42 nm &lt;FT&gt; = +17.2404 &lt;K_x&gt; = +0.3927 &lt;K_d&gt; = -6.1960
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0001 dy = +0.0006 dz = +0.0005 |d|^2 = +0.0000 f = +0.0000
 T00 ERR ...            HOMO-0   -&gt; LUMO+7    : 75.6%
 T00 ERR ...
 T00 ERR ...   S =   23 Omega = +11.638173234495 eV  lamdba = +106.55 nm &lt;FT&gt; = +17.8946 &lt;K_x&gt; = +0.3355 &lt;K_d&gt; = -6.5919
 T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0045 dy = -0.0005 dz = +0.0022 |d|^2 = +0.0000 f = +0.0000
 T00 ERR ...            HOMO-5   -&gt; LUMO+1    : 91.4%
 T00 ERR ...
-T00 ERR ...   S =   24 Omega = +11.732444595896 eV  lamdba = +105.69 nm &lt;FT&gt; = +17.2225 &lt;K_x&gt; = +0.2548 &lt;K_d&gt; = -5.7449
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0081 dy = -0.0068 dz = +0.0127 |d|^2 = +0.0003 f = +0.0001
+T00 ERR ...   S =   24 Omega = +11.732444595897 eV  lamdba = +105.69 nm &lt;FT&gt; = +17.2225 &lt;K_x&gt; = +0.2548 &lt;K_d&gt; = -5.7449
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0081 dy = +0.0068 dz = -0.0127 |d|^2 = +0.0003 f = +0.0001
 T00 ERR ...            HOMO-1   -&gt; LUMO+6    : 73.0%
 T00 ERR ...
-T00 ERR ...   S =   25 Omega = +11.734880568887 eV  lamdba = +105.67 nm &lt;FT&gt; = +18.1891 &lt;K_x&gt; = +0.4068 &lt;K_d&gt; = -6.8610
+T00 ERR ...   S =   25 Omega = +11.734880568886 eV  lamdba = +105.67 nm &lt;FT&gt; = +18.1891 &lt;K_x&gt; = +0.4068 &lt;K_d&gt; = -6.8610
 T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0919 dy = -0.0852 dz = +0.1709 |d|^2 = +0.0449 f = +0.0129
 T00 ERR ...            HOMO-4   -&gt; LUMO+2    : 74.3%
 T00 ERR ...
-T00 ERR ...   S =   26 Omega = +11.995510740547 eV  lamdba = +103.37 nm &lt;FT&gt; = +17.5211 &lt;K_x&gt; = +0.2257 &lt;K_d&gt; = -5.7513
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0826 dy = -0.0710 dz = +0.1572 |d|^2 = +0.0366 f = +0.0107
+T00 ERR ...   S =   26 Omega = +11.995510740546 eV  lamdba = +103.37 nm &lt;FT&gt; = +17.5211 &lt;K_x&gt; = +0.2257 &lt;K_d&gt; = -5.7513
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0826 dy = +0.0710 dz = -0.1572 |d|^2 = +0.0366 f = +0.0107
 T00 ERR ...            HOMO-1   -&gt; LUMO+7    : 86.6%
 T00 ERR ...
 T00 ERR ...   S =   27 Omega = +12.032056653076 eV  lamdba = +103.06 nm &lt;FT&gt; = +18.3251 &lt;K_x&gt; = +0.8029 &lt;K_d&gt; = -7.0959
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0071 dy = +0.1867 dz = +0.0851 |d|^2 = +0.0421 f = +0.0124
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0071 dy = -0.1867 dz = -0.0851 |d|^2 = +0.0421 f = +0.0124
 T00 ERR ...            HOMO-5   -&gt; LUMO+2    : 88.2%
 T00 ERR ...
 T00 ERR ...   S =   28 Omega = +12.050707029808 eV  lamdba = +102.90 nm &lt;FT&gt; = +17.9128 &lt;K_x&gt; = +0.3947 &lt;K_d&gt; = -6.2568
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0545 dy = +0.0129 dz = -0.0233 |d|^2 = +0.0037 f = +0.0011
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0545 dy = -0.0129 dz = +0.0233 |d|^2 = +0.0037 f = +0.0011
 T00 ERR ...            HOMO-2   -&gt; LUMO+3    : 58.2%
 T00 ERR ...
 T00 ERR ...   S =   29 Omega = +12.371078112667 eV  lamdba = +100.23 nm &lt;FT&gt; = +18.1242 &lt;K_x&gt; = +0.3464 &lt;K_d&gt; = -6.0996
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.3708 dy = +0.0844 dz = -0.1555 |d|^2 = +0.1688 f = +0.0511
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.3708 dy = -0.0844 dz = +0.1555 |d|^2 = +0.1688 f = +0.0511
 T00 ERR ...
 T00 ERR ...   S =   30 Omega = +12.410152042692 eV  lamdba = +99.92 nm &lt;FT&gt; = +18.4759 &lt;K_x&gt; = +0.3072 &lt;K_d&gt; = -6.3729
 T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0012 dy = -0.1348 dz = -0.0727 |d|^2 = +0.0235 f = +0.0071
 T00 ERR ...            HOMO-3   -&gt; LUMO+1    : 90.3%
 T00 ERR ...
-T00 ERR ...   S =   31 Omega = +12.529724263560 eV  lamdba = +98.96 nm &lt;FT&gt; = +19.0212 &lt;K_x&gt; = +0.2823 &lt;K_d&gt; = -6.7738
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0321 dy = +0.0293 dz = -0.0569 |d|^2 = +0.0051 f = +0.0016
+T00 ERR ...   S =   31 Omega = +12.529724263559 eV  lamdba = +98.96 nm &lt;FT&gt; = +19.0212 &lt;K_x&gt; = +0.2823 &lt;K_d&gt; = -6.7738
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0321 dy = -0.0293 dz = +0.0569 |d|^2 = +0.0051 f = +0.0016
 T00 ERR ...            HOMO-6   -&gt; LUMO+2    : 83.2%
 T00 ERR ...
 T00 ERR ...   S =   32 Omega = +13.031157884288 eV  lamdba = +95.16 nm &lt;FT&gt; = +19.0116 &lt;K_x&gt; = +0.5672 &lt;K_d&gt; = -6.5476
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.8987 dy = +0.2055 dz = -0.3772 |d|^2 = +0.9922 f = +0.3168
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.8987 dy = -0.2055 dz = +0.3772 |d|^2 = +0.9922 f = +0.3168
 T00 ERR ...
 T00 ERR ...   S =   33 Omega = +13.196624088841 eV  lamdba = +93.96 nm &lt;FT&gt; = +19.0341 &lt;K_x&gt; = +0.2796 &lt;K_d&gt; = -6.1171
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0510 dy = +0.0297 dz = -0.0701 |d|^2 = +0.0084 f = +0.0027
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0510 dy = -0.0297 dz = +0.0701 |d|^2 = +0.0084 f = +0.0027
 T00 ERR ...            HOMO-5   -&gt; LUMO+3    : 66.6%
 T00 ERR ...
 T00 ERR ...   S =   34 Omega = +13.218258725211 eV  lamdba = +93.81 nm &lt;FT&gt; = +19.1141 &lt;K_x&gt; = +0.9014 &lt;K_d&gt; = -6.7973
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.8633 dy = -0.1979 dz = +0.3641 |d|^2 = +0.9170 f = +0.2970
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.8633 dy = +0.1979 dz = -0.3641 |d|^2 = +0.9170 f = +0.2970
 T00 ERR ...            HOMO-6   -&gt; LUMO+1    : 51.5%
 T00 ERR ...
 T00 ERR ...   S =   35 Omega = +13.457047828837 eV  lamdba = +92.15 nm &lt;FT&gt; = +19.4582 &lt;K_x&gt; = +0.2947 &lt;K_d&gt; = -6.2959
@@ -2228,10 +2228,10 @@ <h2>QMMM Calculations<a class="headerlink" href="#QMMM-Calculations" title="Perm
 T00 ERR ...            HOMO-5   -&gt; LUMO+4    : 52.2%
 T00 ERR ...
 T00 ERR ...   S =   36 Omega = +13.490151810181 eV  lamdba = +91.92 nm &lt;FT&gt; = +19.6582 &lt;K_x&gt; = +0.3693 &lt;K_d&gt; = -6.5374
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0000 dy = +0.0001 dz = +0.0003 |d|^2 = +0.0000 f = +0.0000
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0000 dy = -0.0001 dz = -0.0003 |d|^2 = +0.0000 f = +0.0000
 T00 ERR ...            HOMO-0   -&gt; LUMO+8    : 98.1%
 T00 ERR ...
-T00 ERR ...   S =   37 Omega = +13.528015334159 eV  lamdba = +91.66 nm &lt;FT&gt; = +19.2255 &lt;K_x&gt; = +0.4881 &lt;K_d&gt; = -6.1857
+T00 ERR ...   S =   37 Omega = +13.528015334160 eV  lamdba = +91.66 nm &lt;FT&gt; = +19.2255 &lt;K_x&gt; = +0.4881 &lt;K_d&gt; = -6.1857
 T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0010 dy = +0.1556 dz = +0.0833 |d|^2 = +0.0312 f = +0.0103
 T00 ERR ...            HOMO-2   -&gt; LUMO+5    : 50.2%
 T00 ERR ...
@@ -2240,30 +2240,30 @@ <h2>QMMM Calculations<a class="headerlink" href="#QMMM-Calculations" title="Perm
 T00 ERR ...            HOMO-3   -&gt; LUMO+3    : 90.9%
 T00 ERR ...
 T00 ERR ...   S =   39 Omega = +13.696396050091 eV  lamdba = +90.53 nm &lt;FT&gt; = +19.8132 &lt;K_x&gt; = +0.4023 &lt;K_d&gt; = -6.5191
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1061 dy = -0.0964 dz = +0.1916 |d|^2 = +0.0573 f = +0.0192
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1061 dy = +0.0964 dz = -0.1916 |d|^2 = +0.0573 f = +0.0192
 T00 ERR ...            HOMO-7   -&gt; LUMO+0    : 76.8%
 T00 ERR ...
 T00 ERR ...   S =   40 Omega = +13.814789502945 eV  lamdba = +89.76 nm &lt;FT&gt; = +19.2527 &lt;K_x&gt; = +0.3399 &lt;K_d&gt; = -5.7778
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0019 dy = -0.1569 dz = -0.0832 |d|^2 = +0.0316 f = +0.0107
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0019 dy = +0.1569 dz = +0.0832 |d|^2 = +0.0316 f = +0.0107
 T00 ERR ...
 T00 ERR ...   S =   41 Omega = +13.838303499684 eV  lamdba = +89.61 nm &lt;FT&gt; = +19.8423 &lt;K_x&gt; = +0.2382 &lt;K_d&gt; = -6.2422
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0081 dy = -0.0045 dz = -0.0224 |d|^2 = +0.0006 f = +0.0002
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0081 dy = +0.0045 dz = +0.0224 |d|^2 = +0.0006 f = +0.0002
 T00 ERR ...            HOMO-1   -&gt; LUMO+8    : 84.1%
 T00 ERR ...
-T00 ERR ...   S =   42 Omega = +14.107197557260 eV  lamdba = +87.90 nm &lt;FT&gt; = +20.0059 &lt;K_x&gt; = +0.5217 &lt;K_d&gt; = -6.4204
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.9796 dy = -0.2243 dz = +0.4116 |d|^2 = +1.1793 f = +0.4076
+T00 ERR ...   S =   42 Omega = +14.107197557259 eV  lamdba = +87.90 nm &lt;FT&gt; = +20.0059 &lt;K_x&gt; = +0.5217 &lt;K_d&gt; = -6.4204
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.9796 dy = +0.2243 dz = -0.4116 |d|^2 = +1.1793 f = +0.4076
 T00 ERR ...            HOMO-3   -&gt; LUMO+4    : 88.7%
 T00 ERR ...
 T00 ERR ...   S =   43 Omega = +14.229723389708 eV  lamdba = +87.14 nm &lt;FT&gt; = +20.1729 &lt;K_x&gt; = +0.7097 &lt;K_d&gt; = -6.6528
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0036 dy = +0.9747 dz = +0.5200 |d|^2 = +1.2205 f = +0.4255
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0036 dy = -0.9747 dz = -0.5200 |d|^2 = +1.2205 f = +0.4255
 T00 ERR ...            HOMO-4   -&gt; LUMO+4    : 81.0%
 T00 ERR ...
 T00 ERR ...   S =   44 Omega = +14.400741691281 eV  lamdba = +86.11 nm &lt;FT&gt; = +20.3325 &lt;K_x&gt; = +0.9191 &lt;K_d&gt; = -6.8508
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0058 dy = -1.3423 dz = -0.7193 |d|^2 = +2.3193 f = +0.8183
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0058 dy = +1.3423 dz = +0.7193 |d|^2 = +2.3193 f = +0.8183
 T00 ERR ...            HOMO-6   -&gt; LUMO+3    : 68.0%
 T00 ERR ...
-T00 ERR ...   S =   45 Omega = +14.597323063059 eV  lamdba = +84.95 nm &lt;FT&gt; = +19.8760 &lt;K_x&gt; = +0.2609 &lt;K_d&gt; = -5.5396
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0022 dy = -0.3782 dz = -0.2029 |d|^2 = +0.1842 f = +0.0659
+T00 ERR ...   S =   45 Omega = +14.597323063060 eV  lamdba = +84.95 nm &lt;FT&gt; = +19.8760 &lt;K_x&gt; = +0.2609 &lt;K_d&gt; = -5.5396
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0022 dy = +0.3782 dz = +0.2029 |d|^2 = +0.1842 f = +0.0659
 T00 ERR ...            HOMO-2   -&gt; LUMO+6    : 76.0%
 T00 ERR ...
 T00 ERR ...   S =   46 Omega = +14.644745879643 eV  lamdba = +84.67 nm &lt;FT&gt; = +20.8299 &lt;K_x&gt; = +0.3044 &lt;K_d&gt; = -6.4895
@@ -2279,7 +2279,7 @@ <h2>QMMM Calculations<a class="headerlink" href="#QMMM-Calculations" title="Perm
 T00 ERR ...            HOMO-2   -&gt; LUMO+7    : 88.7%
 T00 ERR ...
 T00 ERR ...   S =   49 Omega = +14.806593903101 eV  lamdba = +83.75 nm &lt;FT&gt; = +20.3404 &lt;K_x&gt; = +0.1638 &lt;K_d&gt; = -5.6977
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0198 dy = -0.0152 dz = +0.0035 |d|^2 = +0.0006 f = +0.0002
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0198 dy = +0.0152 dz = -0.0035 |d|^2 = +0.0006 f = +0.0002
 T00 ERR ...            HOMO-5   -&gt; LUMO+5    : 90.4%
 T00 ERR ...
 T00 ERR ...   S =   50 Omega = +14.931630723562 eV  lamdba = +83.05 nm &lt;FT&gt; = +21.0548 &lt;K_x&gt; = +0.4280 &lt;K_d&gt; = -6.5512
@@ -2294,8 +2294,8 @@ <h2>QMMM Calculations<a class="headerlink" href="#QMMM-Calculations" title="Perm
 T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.4825 dy = -0.1098 dz = +0.2025 |d|^2 = +0.2859 f = +0.1067
 T00 ERR ...            HOMO-4   -&gt; LUMO+5    : 94.7%
 T00 ERR ...
-T00 ERR ...   S =   53 Omega = +15.353381070590 eV  lamdba = +80.76 nm &lt;FT&gt; = +21.3474 &lt;K_x&gt; = +0.4780 &lt;K_d&gt; = -6.4720
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1454 dy = -0.1438 dz = +0.2680 |d|^2 = +0.1137 f = +0.0428
+T00 ERR ...   S =   53 Omega = +15.353381070589 eV  lamdba = +80.76 nm &lt;FT&gt; = +21.3474 &lt;K_x&gt; = +0.4780 &lt;K_d&gt; = -6.4720
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1454 dy = +0.1438 dz = -0.2680 |d|^2 = +0.1137 f = +0.0428
 T00 ERR ...            HOMO-0   -&gt; LUMO+9    : 71.0%
 T00 ERR ...
 T00 ERR ...   S =   54 Omega = +15.389211815204 eV  lamdba = +80.58 nm &lt;FT&gt; = +21.6996 &lt;K_x&gt; = +0.2628 &lt;K_d&gt; = -6.5732
@@ -2303,66 +2303,66 @@ <h2>QMMM Calculations<a class="headerlink" href="#QMMM-Calculations" title="Perm
 T00 ERR ...            HOMO-7   -&gt; LUMO+2    : 80.1%
 T00 ERR ...
 T00 ERR ...   S =   55 Omega = +15.489270308202 eV  lamdba = +80.06 nm &lt;FT&gt; = +21.4245 &lt;K_x&gt; = +0.8508 &lt;K_d&gt; = -6.7859
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0049 dy = -1.2911 dz = -0.6897 |d|^2 = +2.1426 f = +0.8131
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0049 dy = +1.2911 dz = +0.6897 |d|^2 = +2.1426 f = +0.8131
 T00 ERR ...            HOMO-3   -&gt; LUMO+6    : 81.0%
 T00 ERR ...
 T00 ERR ...   S =   56 Omega = +15.635680589537 eV  lamdba = +79.31 nm &lt;FT&gt; = +21.3143 &lt;K_x&gt; = +0.1649 &lt;K_d&gt; = -5.8436
 T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0108 dy = -0.0152 dz = -0.0143 |d|^2 = +0.0006 f = +0.0002
 T00 ERR ...            HOMO-5   -&gt; LUMO+6    : 53.1%
 T00 ERR ...
-T00 ERR ...   S =   57 Omega = +15.767401978126 eV  lamdba = +78.64 nm &lt;FT&gt; = +21.5448 &lt;K_x&gt; = +0.4577 &lt;K_d&gt; = -6.2352
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0245 dy = -0.0005 dz = -0.0136 |d|^2 = +0.0008 f = +0.0003
+T00 ERR ...   S =   57 Omega = +15.767401978125 eV  lamdba = +78.64 nm &lt;FT&gt; = +21.5448 &lt;K_x&gt; = +0.4577 &lt;K_d&gt; = -6.2352
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0245 dy = +0.0005 dz = +0.0136 |d|^2 = +0.0008 f = +0.0003
 T00 ERR ...            HOMO-1   -&gt; LUMO+9    : 61.0%
 T00 ERR ...
-T00 ERR ...   S =   58 Omega = +15.834088721771 eV  lamdba = +78.31 nm &lt;FT&gt; = +21.5459 &lt;K_x&gt; = +0.6456 &lt;K_d&gt; = -6.3574
+T00 ERR ...   S =   58 Omega = +15.834088721772 eV  lamdba = +78.31 nm &lt;FT&gt; = +21.5459 &lt;K_x&gt; = +0.6456 &lt;K_d&gt; = -6.3574
 T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.5748 dy = +0.1298 dz = -0.2398 |d|^2 = +0.4047 f = +0.1570
 T00 ERR ...            HOMO-4   -&gt; LUMO+6    : 70.9%
 T00 ERR ...
-T00 ERR ...   S =   59 Omega = +15.979461296500 eV  lamdba = +77.60 nm &lt;FT&gt; = +21.3088 &lt;K_x&gt; = +0.2473 &lt;K_d&gt; = -5.5766
+T00 ERR ...   S =   59 Omega = +15.979461296499 eV  lamdba = +77.60 nm &lt;FT&gt; = +21.3088 &lt;K_x&gt; = +0.2473 &lt;K_d&gt; = -5.5766
 T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1045 dy = -0.0888 dz = +0.2123 |d|^2 = +0.0639 f = +0.0250
 T00 ERR ...            HOMO-5   -&gt; LUMO+7    : 90.1%
 T00 ERR ...
 T00 ERR ...   S =   60 Omega = +16.182863123889 eV  lamdba = +76.62 nm &lt;FT&gt; = +22.0596 &lt;K_x&gt; = +0.7986 &lt;K_d&gt; = -6.6753
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1710 dy = +0.0370 dz = -0.0697 |d|^2 = +0.0355 f = +0.0141
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1710 dy = -0.0370 dz = +0.0697 |d|^2 = +0.0355 f = +0.0141
 T00 ERR ...            HOMO-3   -&gt; LUMO+7    : 54.8%
 T00 ERR ...
 T00 ERR ...   S =   61 Omega = +16.228828115495 eV  lamdba = +76.41 nm &lt;FT&gt; = +22.0371 &lt;K_x&gt; = +0.3747 &lt;K_d&gt; = -6.1830
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0010 dy = -0.0826 dz = -0.0465 |d|^2 = +0.0090 f = +0.0036
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0010 dy = +0.0826 dz = +0.0465 |d|^2 = +0.0090 f = +0.0036
 T00 ERR ...            HOMO-7   -&gt; LUMO+1    : 77.7%
 T00 ERR ...
-T00 ERR ...   S =   62 Omega = +16.245587424441 eV  lamdba = +76.33 nm &lt;FT&gt; = +21.7580 &lt;K_x&gt; = +0.5016 &lt;K_d&gt; = -6.0140
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1817 dy = +0.0432 dz = -0.0771 |d|^2 = +0.0408 f = +0.0163
+T00 ERR ...   S =   62 Omega = +16.245587424440 eV  lamdba = +76.33 nm &lt;FT&gt; = +21.7580 &lt;K_x&gt; = +0.5016 &lt;K_d&gt; = -6.0140
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1817 dy = -0.0432 dz = +0.0771 |d|^2 = +0.0408 f = +0.0163
 T00 ERR ...            HOMO-6   -&gt; LUMO+5    : 66.0%
 T00 ERR ...
 T00 ERR ...   S =   63 Omega = +16.278081451858 eV  lamdba = +76.18 nm &lt;FT&gt; = +22.0075 &lt;K_x&gt; = +0.5924 &lt;K_d&gt; = -6.3218
 T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0045 dy = -0.7977 dz = -0.4232 |d|^2 = +0.8154 f = +0.3252
 T00 ERR ...            HOMO-4   -&gt; LUMO+7    : 58.2%
 T00 ERR ...
-T00 ERR ...   S =   64 Omega = +16.682082184781 eV  lamdba = +74.33 nm &lt;FT&gt; = +22.9054 &lt;K_x&gt; = +0.4007 &lt;K_d&gt; = -6.6240
+T00 ERR ...   S =   64 Omega = +16.682082184780 eV  lamdba = +74.33 nm &lt;FT&gt; = +22.9054 &lt;K_x&gt; = +0.4007 &lt;K_d&gt; = -6.6240
 T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0006 dy = -0.0002 dz = -0.0007 |d|^2 = +0.0000 f = +0.0000
 T00 ERR ...            HOMO-8   -&gt; LUMO+2    : 96.4%
 T00 ERR ...
 T00 ERR ...   S =   65 Omega = +16.792823453935 eV  lamdba = +73.84 nm &lt;FT&gt; = +22.2099 &lt;K_x&gt; = +0.2556 &lt;K_d&gt; = -5.6726
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.7393 dy = +0.1693 dz = -0.3095 |d|^2 = +0.6710 f = +0.2761
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.7393 dy = -0.1693 dz = +0.3095 |d|^2 = +0.6710 f = +0.2761
 T00 ERR ...            HOMO-6   -&gt; LUMO+6    : 80.9%
 T00 ERR ...
-T00 ERR ...   S =   66 Omega = +16.955386049351 eV  lamdba = +73.13 nm &lt;FT&gt; = +22.6553 &lt;K_x&gt; = +0.3785 &lt;K_d&gt; = -6.0784
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0016 dy = +0.0297 dz = +0.0164 |d|^2 = +0.0012 f = +0.0005
+T00 ERR ...   S =   66 Omega = +16.955386049350 eV  lamdba = +73.13 nm &lt;FT&gt; = +22.6553 &lt;K_x&gt; = +0.3785 &lt;K_d&gt; = -6.0784
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0016 dy = -0.0297 dz = -0.0164 |d|^2 = +0.0012 f = +0.0005
 T00 ERR ...            HOMO-6   -&gt; LUMO+7    : 64.4%
 T00 ERR ...
 T00 ERR ...   S =   67 Omega = +16.973898716271 eV  lamdba = +73.05 nm &lt;FT&gt; = +22.7832 &lt;K_x&gt; = +0.5101 &lt;K_d&gt; = -6.3193
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.6473 dy = -0.1472 dz = +0.2702 |d|^2 = +0.5137 f = +0.2136
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.6473 dy = +0.1472 dz = -0.2702 |d|^2 = +0.5137 f = +0.2136
 T00 ERR ...            HOMO-2   -&gt; LUMO+8    : 59.0%
 T00 ERR ...
 T00 ERR ...   S =   68 Omega = +17.207005664713 eV  lamdba = +72.06 nm &lt;FT&gt; = +23.0521 &lt;K_x&gt; = +0.4690 &lt;K_d&gt; = -6.3142
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0013 dy = +0.0582 dz = +0.0332 |d|^2 = +0.0045 f = +0.0019
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0013 dy = -0.0582 dz = -0.0332 |d|^2 = +0.0045 f = +0.0019
 T00 ERR ...            HOMO-8   -&gt; LUMO+1    : 76.7%
 T00 ERR ...
 T00 ERR ...   S =   69 Omega = +17.284934242964 eV  lamdba = +71.74 nm &lt;FT&gt; = +23.2221 &lt;K_x&gt; = +0.9927 &lt;K_d&gt; = -6.9299
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1774 dy = -0.1777 dz = +0.3373 |d|^2 = +0.1768 f = +0.0749
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1774 dy = +0.1777 dz = -0.3373 |d|^2 = +0.1768 f = +0.0749
 T00 ERR ...            HOMO-9   -&gt; LUMO+2    : 72.3%
 T00 ERR ...
-T00 ERR ...   S =   70 Omega = +17.334356736327 eV  lamdba = +71.53 nm &lt;FT&gt; = +23.6184 &lt;K_x&gt; = +0.2016 &lt;K_d&gt; = -6.4856
+T00 ERR ...   S =   70 Omega = +17.334356736326 eV  lamdba = +71.53 nm &lt;FT&gt; = +23.6184 &lt;K_x&gt; = +0.2016 &lt;K_d&gt; = -6.4856
 T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0003 dy = +0.0004 dz = -0.0006 |d|^2 = +0.0000 f = +0.0000
 T00 ERR ...            HOMO-0   -&gt; LUMO+10   : 97.2%
 T00 ERR ...
@@ -2371,27 +2371,27 @@ <h2>QMMM Calculations<a class="headerlink" href="#QMMM-Calculations" title="Perm
 T00 ERR ...            HOMO-7   -&gt; LUMO+3    : 76.2%
 T00 ERR ...
 T00 ERR ...   S =   72 Omega = +17.506559564602 eV  lamdba = +70.83 nm &lt;FT&gt; = +23.4276 &lt;K_x&gt; = +0.5777 &lt;K_d&gt; = -6.4987
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.6554 dy = -0.1498 dz = +0.2747 |d|^2 = +0.5274 f = +0.2262
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.6554 dy = +0.1498 dz = -0.2747 |d|^2 = +0.5274 f = +0.2262
 T00 ERR ...
 T00 ERR ...   S =   73 Omega = +17.658448328796 eV  lamdba = +70.22 nm &lt;FT&gt; = +23.9655 &lt;K_x&gt; = +0.4733 &lt;K_d&gt; = -6.7804
 T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0208 dy = -0.0073 dz = +0.0351 |d|^2 = +0.0017 f = +0.0007
 T00 ERR ...            HOMO-5   -&gt; LUMO+8    : 67.2%
 T00 ERR ...
-T00 ERR ...   S =   74 Omega = +17.832222921434 eV  lamdba = +69.54 nm &lt;FT&gt; = +23.8664 &lt;K_x&gt; = +1.1237 &lt;K_d&gt; = -7.1579
+T00 ERR ...   S =   74 Omega = +17.832222921435 eV  lamdba = +69.54 nm &lt;FT&gt; = +23.8664 &lt;K_x&gt; = +1.1237 &lt;K_d&gt; = -7.1579
 T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.4499 dy = +0.4506 dz = -0.8353 |d|^2 = +1.1032 f = +0.4820
 T00 ERR ...            HOMO-1   -&gt; LUMO+10   : 64.2%
 T00 ERR ...
-T00 ERR ...   S =   75 Omega = +18.021387353090 eV  lamdba = +68.81 nm &lt;FT&gt; = +23.8688 &lt;K_x&gt; = +1.1177 &lt;K_d&gt; = -6.9651
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +1.0245 dy = -0.2335 dz = +0.4279 |d|^2 = +1.2872 f = +0.5683
+T00 ERR ...   S =   75 Omega = +18.021387353089 eV  lamdba = +68.81 nm &lt;FT&gt; = +23.8688 &lt;K_x&gt; = +1.1177 &lt;K_d&gt; = -6.9651
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -1.0245 dy = +0.2335 dz = -0.4279 |d|^2 = +1.2872 f = +0.5683
 T00 ERR ...
-T00 ERR ...   S =   76 Omega = +18.126425189453 eV  lamdba = +68.41 nm &lt;FT&gt; = +24.4263 &lt;K_x&gt; = +0.5427 &lt;K_d&gt; = -6.8426
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0043 dy = +0.6951 dz = +0.3712 |d|^2 = +0.6209 f = +0.2758
+T00 ERR ...   S =   76 Omega = +18.126425189454 eV  lamdba = +68.41 nm &lt;FT&gt; = +24.4263 &lt;K_x&gt; = +0.5427 &lt;K_d&gt; = -6.8426
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0043 dy = -0.6951 dz = -0.3712 |d|^2 = +0.6209 f = +0.2758
 T00 ERR ...            HOMO-4   -&gt; LUMO+8    : 74.0%
 T00 ERR ...
 T00 ERR ...   S =   77 Omega = +18.280564384457 eV  lamdba = +67.83 nm &lt;FT&gt; = +24.1717 &lt;K_x&gt; = +0.5311 &lt;K_d&gt; = -6.4223
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1432 dy = -0.0751 dz = +0.1472 |d|^2 = +0.0478 f = +0.0214
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1432 dy = +0.0751 dz = -0.1472 |d|^2 = +0.0478 f = +0.0214
 T00 ERR ...
-T00 ERR ...   S =   78 Omega = +18.283982068773 eV  lamdba = +67.82 nm &lt;FT&gt; = +24.4067 &lt;K_x&gt; = +0.2314 &lt;K_d&gt; = -6.3541
+T00 ERR ...   S =   78 Omega = +18.283982068774 eV  lamdba = +67.82 nm &lt;FT&gt; = +24.4067 &lt;K_x&gt; = +0.2314 &lt;K_d&gt; = -6.3541
 T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1858 dy = -0.1062 dz = +0.2215 |d|^2 = +0.0949 f = +0.0425
 T00 ERR ...            HOMO-0   -&gt; LUMO+11   : 73.1%
 T00 ERR ...
@@ -2399,15 +2399,15 @@ <h2>QMMM Calculations<a class="headerlink" href="#QMMM-Calculations" title="Perm
 T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1408 dy = +0.0312 dz = -0.0596 |d|^2 = +0.0243 f = +0.0110
 T00 ERR ...            HOMO-8   -&gt; LUMO+3    : 66.3%
 T00 ERR ...
-T00 ERR ...   S =   80 Omega = +18.501034292141 eV  lamdba = +67.02 nm &lt;FT&gt; = +24.0064 &lt;K_x&gt; = +0.3439 &lt;K_d&gt; = -5.8493
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0023 dy = +0.0564 dz = +0.0289 |d|^2 = +0.0040 f = +0.0018
+T00 ERR ...   S =   80 Omega = +18.501034292140 eV  lamdba = +67.02 nm &lt;FT&gt; = +24.0064 &lt;K_x&gt; = +0.3439 &lt;K_d&gt; = -5.8493
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0023 dy = -0.0564 dz = -0.0289 |d|^2 = +0.0040 f = +0.0018
 T00 ERR ...            HOMO-9   -&gt; LUMO+3    : 76.8%
 T00 ERR ...
-T00 ERR ...   S =   81 Omega = +18.554177290447 eV  lamdba = +66.83 nm &lt;FT&gt; = +24.8994 &lt;K_x&gt; = +0.2396 &lt;K_d&gt; = -6.5848
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0004 dy = +0.0007 dz = -0.0015 |d|^2 = +0.0000 f = +0.0000
+T00 ERR ...   S =   81 Omega = +18.554177290450 eV  lamdba = +66.83 nm &lt;FT&gt; = +24.8994 &lt;K_x&gt; = +0.2396 &lt;K_d&gt; = -6.5848
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0004 dy = -0.0007 dz = +0.0015 |d|^2 = +0.0000 f = +0.0000
 T00 ERR ...            HOMO-1   -&gt; LUMO+11   : 95.0%
 T00 ERR ...
-T00 ERR ...   S =   82 Omega = +18.557197978773 eV  lamdba = +66.82 nm &lt;FT&gt; = +24.3735 &lt;K_x&gt; = +0.2901 &lt;K_d&gt; = -6.1064
+T00 ERR ...   S =   82 Omega = +18.557197978771 eV  lamdba = +66.82 nm &lt;FT&gt; = +24.3735 &lt;K_x&gt; = +0.2901 &lt;K_d&gt; = -6.1064
 T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0010 dy = +0.0364 dz = +0.0211 |d|^2 = +0.0018 f = +0.0008
 T00 ERR ...            HOMO-2   -&gt; LUMO+9    : 75.4%
 T00 ERR ...
@@ -2419,71 +2419,71 @@ <h2>QMMM Calculations<a class="headerlink" href="#QMMM-Calculations" title="Perm
 T00 ERR ...            HOMO-8   -&gt; LUMO+4    : 81.4%
 T00 ERR ...
 T00 ERR ...   S =   85 Omega = +19.036341604843 eV  lamdba = +65.14 nm &lt;FT&gt; = +24.5137 &lt;K_x&gt; = +0.2324 &lt;K_d&gt; = -5.7097
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0018 dy = -0.4329 dz = -0.2321 |d|^2 = +0.2413 f = +0.1125
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0018 dy = +0.4329 dz = +0.2321 |d|^2 = +0.2413 f = +0.1125
 T00 ERR ...            HOMO-7   -&gt; LUMO+5    : 68.3%
 T00 ERR ...
-T00 ERR ...   S =   86 Omega = +19.337643363604 eV  lamdba = +64.12 nm &lt;FT&gt; = +25.6226 &lt;K_x&gt; = +0.7317 &lt;K_d&gt; = -7.0166
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0459 dy = +0.0446 dz = -0.0845 |d|^2 = +0.0112 f = +0.0053
+T00 ERR ...   S =   86 Omega = +19.337643363603 eV  lamdba = +64.12 nm &lt;FT&gt; = +25.6226 &lt;K_x&gt; = +0.7317 &lt;K_d&gt; = -7.0166
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0459 dy = -0.0446 dz = +0.0845 |d|^2 = +0.0112 f = +0.0053
 T00 ERR ...            HOMO-11  -&gt; LUMO+0    : 97.3%
 T00 ERR ...
 T00 ERR ...   S =   87 Omega = +19.375432848466 eV  lamdba = +64.00 nm &lt;FT&gt; = +24.9603 &lt;K_x&gt; = +0.5194 &lt;K_d&gt; = -6.1043
 T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0009 dy = +0.2406 dz = +0.1288 |d|^2 = +0.0745 f = +0.0354
 T00 ERR ...
 T00 ERR ...   S =   88 Omega = +19.387411690275 eV  lamdba = +63.96 nm &lt;FT&gt; = +25.4776 &lt;K_x&gt; = +1.0199 &lt;K_d&gt; = -7.1101
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0008 dy = -0.0020 dz = -0.0015 |d|^2 = +0.0000 f = +0.0000
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0008 dy = +0.0020 dz = +0.0015 |d|^2 = +0.0000 f = +0.0000
 T00 ERR ...            HOMO-10  -&gt; LUMO+0    : 94.7%
 T00 ERR ...
 T00 ERR ...   S =   89 Omega = +19.429249581684 eV  lamdba = +63.82 nm &lt;FT&gt; = +25.0586 &lt;K_x&gt; = +0.5572 &lt;K_d&gt; = -6.1865
 T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0018 dy = +0.5711 dz = +0.3054 |d|^2 = +0.4194 f = +0.1996
 T00 ERR ...            HOMO-7   -&gt; LUMO+6    : 72.4%
 T00 ERR ...
-T00 ERR ...   S =   90 Omega = +19.600799803956 eV  lamdba = +63.26 nm &lt;FT&gt; = +25.6622 &lt;K_x&gt; = +0.2669 &lt;K_d&gt; = -6.3282
+T00 ERR ...   S =   90 Omega = +19.600799803954 eV  lamdba = +63.26 nm &lt;FT&gt; = +25.6622 &lt;K_x&gt; = +0.2669 &lt;K_d&gt; = -6.3282
 T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0111 dy = +0.0007 dz = +0.0061 |d|^2 = +0.0002 f = +0.0001
 T00 ERR ...            HOMO-5   -&gt; LUMO+9    : 88.5%
 T00 ERR ...
-T00 ERR ...   S =   91 Omega = +19.738325317149 eV  lamdba = +62.82 nm &lt;FT&gt; = +25.5643 &lt;K_x&gt; = +0.5672 &lt;K_d&gt; = -6.3932
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.4868 dy = +0.1108 dz = -0.2045 |d|^2 = +0.2911 f = +0.1408
+T00 ERR ...   S =   91 Omega = +19.738325317148 eV  lamdba = +62.82 nm &lt;FT&gt; = +25.5643 &lt;K_x&gt; = +0.5672 &lt;K_d&gt; = -6.3932
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.4868 dy = -0.1108 dz = +0.2045 |d|^2 = +0.2911 f = +0.1408
 T00 ERR ...            HOMO-7   -&gt; LUMO+7    : 53.0%
 T00 ERR ...
 T00 ERR ...   S =   92 Omega = +19.948589094459 eV  lamdba = +62.16 nm &lt;FT&gt; = +25.8196 &lt;K_x&gt; = +0.3256 &lt;K_d&gt; = -6.1965
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0016 dy = +0.0203 dz = +0.0099 |d|^2 = +0.0005 f = +0.0002
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0016 dy = -0.0203 dz = -0.0099 |d|^2 = +0.0005 f = +0.0002
 T00 ERR ...            HOMO-0   -&gt; LUMO+12   : 56.7%
 T00 ERR ...
 T00 ERR ...   S =   93 Omega = +19.983406443167 eV  lamdba = +62.05 nm &lt;FT&gt; = +25.5231 &lt;K_x&gt; = +0.2049 &lt;K_d&gt; = -5.7447
 T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1086 dy = -0.0238 dz = +0.0461 |d|^2 = +0.0145 f = +0.0071
 T00 ERR ...            HOMO-9   -&gt; LUMO+5    : 59.3%
 T00 ERR ...
-T00 ERR ...   S =   94 Omega = +20.079008421051 eV  lamdba = +61.76 nm &lt;FT&gt; = +25.9249 &lt;K_x&gt; = +0.3583 &lt;K_d&gt; = -6.2042
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0073 dy = +0.3723 dz = +0.2028 |d|^2 = +0.1798 f = +0.0885
+T00 ERR ...   S =   94 Omega = +20.079008421050 eV  lamdba = +61.76 nm &lt;FT&gt; = +25.9249 &lt;K_x&gt; = +0.3583 &lt;K_d&gt; = -6.2042
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0073 dy = -0.3723 dz = -0.2028 |d|^2 = +0.1798 f = +0.0885
 T00 ERR ...
 T00 ERR ...   S =   95 Omega = +20.083646573409 eV  lamdba = +61.74 nm &lt;FT&gt; = +26.4328 &lt;K_x&gt; = +0.4891 &lt;K_d&gt; = -6.8382
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.3755 dy = +0.0915 dz = -0.1542 |d|^2 = +0.1732 f = +0.0852
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.3755 dy = -0.0915 dz = +0.1542 |d|^2 = +0.1732 f = +0.0852
 T00 ERR ...            HOMO-2   -&gt; LUMO+10   : 70.4%
 T00 ERR ...
-T00 ERR ...   S =   96 Omega = +20.202989692084 eV  lamdba = +61.38 nm &lt;FT&gt; = +26.1553 &lt;K_x&gt; = +0.5266 &lt;K_d&gt; = -6.4789
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0391 dy = +0.0095 dz = -0.0164 |d|^2 = +0.0019 f = +0.0009
+T00 ERR ...   S =   96 Omega = +20.202989692083 eV  lamdba = +61.38 nm &lt;FT&gt; = +26.1553 &lt;K_x&gt; = +0.5266 &lt;K_d&gt; = -6.4789
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0391 dy = -0.0095 dz = +0.0164 |d|^2 = +0.0019 f = +0.0009
 T00 ERR ...
 T00 ERR ...   S =   97 Omega = +20.419705422125 eV  lamdba = +60.73 nm &lt;FT&gt; = +26.7498 &lt;K_x&gt; = +0.3174 &lt;K_d&gt; = -6.6475
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1117 dy = -0.1102 dz = +0.2056 |d|^2 = +0.0669 f = +0.0335
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1117 dy = +0.1102 dz = -0.2056 |d|^2 = +0.0669 f = +0.0335
 T00 ERR ...            HOMO-1   -&gt; LUMO+13   : 95.8%
 T00 ERR ...
-T00 ERR ...   S =   98 Omega = +20.509800195900 eV  lamdba = +60.46 nm &lt;FT&gt; = +26.0093 &lt;K_x&gt; = +0.6194 &lt;K_d&gt; = -6.1189
+T00 ERR ...   S =   98 Omega = +20.509800195899 eV  lamdba = +60.46 nm &lt;FT&gt; = +26.0093 &lt;K_x&gt; = +0.6194 &lt;K_d&gt; = -6.1189
 T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0025 dy = -0.6932 dz = -0.3714 |d|^2 = +0.6185 f = +0.3108
 T00 ERR ...
 T00 ERR ...   S =   99 Omega = +20.515415611502 eV  lamdba = +60.44 nm &lt;FT&gt; = +26.4548 &lt;K_x&gt; = +0.1619 &lt;K_d&gt; = -6.1013
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0009 dy = +0.0209 dz = +0.0117 |d|^2 = +0.0006 f = +0.0003
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0009 dy = -0.0209 dz = -0.0117 |d|^2 = +0.0006 f = +0.0003
 T00 ERR ...            HOMO-0   -&gt; LUMO+13   : 82.0%
 T00 ERR ...
 T00 ERR ...   S =  100 Omega = +20.593706385430 eV  lamdba = +60.21 nm &lt;FT&gt; = +26.6946 &lt;K_x&gt; = +0.6498 &lt;K_d&gt; = -6.7507
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1239 dy = -0.0289 dz = +0.0513 |d|^2 = +0.0188 f = +0.0095
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1239 dy = +0.0289 dz = -0.0513 |d|^2 = +0.0188 f = +0.0095
 T00 ERR ...            HOMO-1   -&gt; LUMO+12   : 69.3%
 T00 ERR ...
-T00 ERR ... 2023-8-25 5:27:46 BSE calculation took 14.063429654 seconds.
-T00 ERR ... 2023-8-25 5:27:46 GWBSE calculation finished
+T00 ERR ... 2023-9-1 5:25:41 BSE calculation took 14.709379469 seconds.
+T00 ERR ... 2023-9-1 5:25:41 GWBSE calculation finished
 T00 ERR ... Filter overlap not used in first iteration as it needs a reference state
 T00 ERR ... No State found by tracker using last state: s1
-T00 ERR ... 2023-8-25 5:27:46 Evaluating staticregion 1
-T00 ERR ... 2023-8-25 5:27:46 Writing checkpoint to checkpoint_iter_1.hdf5
+T00 ERR ... 2023-9-1 5:25:41 Evaluating staticregion 1
+T00 ERR ... 2023-9-1 5:25:41 Writing checkpoint to checkpoint_iter_1.hdf5
 T00 ERR ... Next State is: s1
 T00 ERR ... Reporting job results
 
@@ -2494,14 +2494,14 @@ <h2>QMMM Calculations<a class="headerlink" href="#QMMM-Calculations" title="Perm
 T00 ERR ...  Regions created
 T00 ERR ... Id: 0 type: qmregion size: 1 charge[e]= 0
 T00 ERR ... Id: 1 type: staticregion size: 328 charge[e]= -7.26640969617e-14
-T00 ERR ... 2023-8-25 5:27:46 Writing jobtopology to QMMM/frame_10000/job_1_static/regions.pdb
-T00 ERR ... 2023-8-25 5:27:46 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required.
-T00 ERR ... 2023-8-25 5:27:46 --Inter Region SCF Iteration 1 of 1
-T00 ERR ... 2023-8-25 5:27:46 Evaluating qmregion 0
-T00 ERR ... 2023-8-25 5:27:46 Evaluating interaction between qmregion 0 and staticregion 1
+T00 ERR ... 2023-9-1 5:25:41 Writing jobtopology to QMMM/frame_10000/job_1_static/regions.pdb
+T00 ERR ... 2023-9-1 5:25:41 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required.
+T00 ERR ... 2023-9-1 5:25:41 --Inter Region SCF Iteration 1 of 1
+T00 ERR ... 2023-9-1 5:25:41 Evaluating qmregion 0
+T00 ERR ... 2023-9-1 5:25:41 Evaluating interaction between qmregion 0 and staticregion 1
 T00 ERR ... Running DFT calculation
-T00 ERR ... 2023-8-25 5:27:46 Using 4 threads
-T00 ERR ... 2023-8-25 5:27:46 Using native Eigen implementation, no BLAS overload
+T00 ERR ... 2023-9-1 5:25:41 Using 4 threads
+T00 ERR ... 2023-9-1 5:25:41 Using native Eigen implementation, no BLAS overload
 T00 ERR ...  Molecule Coordinates [A]
 T00 ERR ...   C   +7.2498 +5.9987 +6.9816
 T00 ERR ...   C   +8.3941 +5.2905 +7.2231
@@ -2512,12 +2512,12 @@ <h2>QMMM Calculations<a class="headerlink" href="#QMMM-Calculations" title="Perm
 T00 ERR ...   H   +8.6517 +4.3152 +6.8421
 T00 ERR ...   H   +8.6666 +8.2851 +8.9679
 T00 ERR ...   H   +6.4528 +7.9674 +7.5999
-T00 ERR ... 2023-8-25 5:27:46 Loaded DFT Basis Set 3-21G with 57 functions
-T00 ERR ... 2023-8-25 5:27:46 Loaded AUX Basis Set aux-def2-svp with 310 functions
-T00 ERR ... 2023-8-25 5:27:46 Total number of electrons: 44
-T00 ERR ... 2023-8-25 5:27:46 Smallest value of AOOverlap matrix is 0.00446806469875
-T00 ERR ... 2023-8-25 5:27:46 Removed 0 basisfunction from inverse overlap matrix
-T00 ERR ... 2023-8-25 5:27:46 Convergence Options:
+T00 ERR ... 2023-9-1 5:25:41 Loaded DFT Basis Set 3-21G with 57 functions
+T00 ERR ... 2023-9-1 5:25:41 Loaded AUX Basis Set aux-def2-svp with 310 functions
+T00 ERR ... 2023-9-1 5:25:41 Total number of electrons: 44
+T00 ERR ... 2023-9-1 5:25:41 Smallest value of AOOverlap matrix is 0.00446806469875
+T00 ERR ... 2023-9-1 5:25:41 Removed 0 basisfunction from inverse overlap matrix
+T00 ERR ... 2023-9-1 5:25:41 Convergence Options:
 T00 ERR ...              Delta E [Ha]: 1e-07
 T00 ERR ...              DIIS max error: 1e-07
 T00 ERR ...              DIIS histlength: 20
@@ -2527,10 +2527,10 @@ <h2>QMMM Calculations<a class="headerlink" href="#QMMM-Calculations" title="Perm
 T00 ERR ...              Levelshift[Ha]: 0
 T00 ERR ...              Levelshift end: 0.2
 T00 ERR ...              Mixing Parameter alpha: 0.7
-T00 ERR ... 2023-8-25 5:27:46 Setup invariant parts of Electron Repulsion integrals
-T00 ERR ... 2023-8-25 5:27:46 Constructed independent particle hamiltonian
-T00 ERR ... 2023-8-25 5:27:46 Nuclear Repulsion Energy is 206.268375
-T00 ERR ... 2023-8-25 5:27:46 2952 External sites
+T00 ERR ... 2023-9-1 5:25:42 Setup invariant parts of Electron Repulsion integrals
+T00 ERR ... 2023-9-1 5:25:42 Constructed independent particle hamiltonian
+T00 ERR ... 2023-9-1 5:25:42 Nuclear Repulsion Energy is 206.268375
+T00 ERR ... 2023-9-1 5:25:42 2952 External sites
 T00 ERR ...  Name      Coordinates[a0]     charge[e]         dipole[e*a0]
 T00 ERR ...   C   +18.3248 +17.5402 +34.3429   -0.1516   +0.0000 +0.0000 +0.0000
 T00 ERR ...   C   +18.6044 +20.1066 +34.4454   -0.2050   +0.0000 +0.0000 +0.0000
@@ -2584,96 +2584,96 @@ <h2>QMMM Calculations<a class="headerlink" href="#QMMM-Calculations" title="Perm
 T00 ERR ...   C   +20.3070 +16.9618 -14.4877   -0.1503   +0.0000 +0.0000 +0.0000
 T00 ERR ...               ... (2902 sites not displayed)
 
-T00 ERR ... 2023-8-25 5:27:47 Filled DFT external multipole potential matrix
-T00 ERR ... 2023-8-25 5:27:47 Nuclei-external site interaction energy 0.0020705494
-T00 ERR ... 2023-8-25 5:27:47 Using hybrid functional with alpha=0.25
-T00 ERR ... 2023-8-25 5:27:48 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH
-T00 ERR ... 2023-8-25 5:27:48 Setup Initial Guess using: atom
-T00 ERR ... 2023-8-25 5:27:48 Calculating atom density for Cadding at
+T00 ERR ... 2023-9-1 5:25:43 Filled DFT external multipole potential matrix
+T00 ERR ... 2023-9-1 5:25:43 Nuclei-external site interaction energy 0.0020705494
+T00 ERR ... 2023-9-1 5:25:43 Using hybrid functional with alpha=0.25
+T00 ERR ... 2023-9-1 5:25:43 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH
+T00 ERR ... 2023-9-1 5:25:43 Setup Initial Guess using: atom
+T00 ERR ... 2023-9-1 5:25:43 Calculating atom density for Cadding at
  position
 
-T00 ERR ... 2023-8-25 5:27:49 Calculating atom density for Sadding at
+T00 ERR ... 2023-9-1 5:25:44 Calculating atom density for Sadding at
  position
 
-T00 ERR ... 2023-8-25 5:27:50 Calculating atom density for Hadding at
+T00 ERR ... 2023-9-1 5:25:45 Calculating atom density for Hadding at
  position
 
-T00 ERR ... 2023-8-25 5:27:51 STARTING SCF cycle
+T00 ERR ... 2023-9-1 5:25:46 STARTING SCF cycle
 T00 ERR ...  --------------------------------------------------------------------------
 T00 ERR ...
-T00 ERR ... 2023-8-25 5:27:51 Iteration 1 of 100
-T00 ERR ... 2023-8-25 5:27:51 Total Energy -550.085568308
-T00 ERR ... 2023-8-25 5:27:51 DIIs error 0.199813686901
-T00 ERR ... 2023-8-25 5:27:51 Delta Etot 0
-T00 ERR ...
-T00 ERR ... 2023-8-25 5:27:51 Iteration 2 of 100
-T00 ERR ... 2023-8-25 5:27:51 Total Energy -550.149966224
-T00 ERR ... 2023-8-25 5:27:51 DIIs error 0.1259487816
-T00 ERR ... 2023-8-25 5:27:51 Delta Etot -0.0643979164361
-T00 ERR ...
-T00 ERR ... 2023-8-25 5:27:51 Iteration 3 of 100
-T00 ERR ... 2023-8-25 5:27:52 Total Energy -550.183102233
-T00 ERR ... 2023-8-25 5:27:52 DIIs error 0.0830856173014
-T00 ERR ... 2023-8-25 5:27:52 Delta Etot -0.0331360088483
-T00 ERR ...
-T00 ERR ... 2023-8-25 5:27:52 Iteration 4 of 100
-T00 ERR ... 2023-8-25 5:27:52 Total Energy -550.248482102
-T00 ERR ... 2023-8-25 5:27:52 DIIs error 0.0178593731331
-T00 ERR ... 2023-8-25 5:27:52 Delta Etot -0.0653798694802
-T00 ERR ...
-T00 ERR ... 2023-8-25 5:27:52 Iteration 5 of 100
-T00 ERR ... 2023-8-25 5:27:52 Total Energy -550.249359132
-T00 ERR ... 2023-8-25 5:27:52 DIIs error 0.0151290032434
-T00 ERR ... 2023-8-25 5:27:52 Delta Etot -0.000877030218589
-T00 ERR ...
-T00 ERR ... 2023-8-25 5:27:52 Iteration 6 of 100
-T00 ERR ... 2023-8-25 5:27:53 Total Energy -550.251505345
-T00 ERR ... 2023-8-25 5:27:53 DIIs error 0.00316902860078
-T00 ERR ... 2023-8-25 5:27:53 Delta Etot -0.00214621286466
-T00 ERR ...
-T00 ERR ... 2023-8-25 5:27:53 Iteration 7 of 100
-T00 ERR ... 2023-8-25 5:27:53 Total Energy -550.251335563
-T00 ERR ... 2023-8-25 5:27:53 DIIs error 0.00439598524425
-T00 ERR ... 2023-8-25 5:27:53 Delta Etot 0.000169782598846
-T00 ERR ...
-T00 ERR ... 2023-8-25 5:27:53 Iteration 8 of 100
-T00 ERR ... 2023-8-25 5:27:54 Total Energy -550.251637988
-T00 ERR ... 2023-8-25 5:27:54 DIIs error 0.000892710692505
-T00 ERR ... 2023-8-25 5:27:54 Delta Etot -0.000302425524751
-T00 ERR ...
-T00 ERR ... 2023-8-25 5:27:54 Iteration 9 of 100
-T00 ERR ... 2023-8-25 5:27:54 Total Energy -550.251646292
-T00 ERR ... 2023-8-25 5:27:54 DIIs error 1.59060069719e-05
-T00 ERR ... 2023-8-25 5:27:54 Delta Etot -8.30335011415e-06
-T00 ERR ...
-T00 ERR ... 2023-8-25 5:27:54 Iteration 10 of 100
-T00 ERR ... 2023-8-25 5:27:54 Total Energy -550.251646294
-T00 ERR ... 2023-8-25 5:27:54 DIIs error 9.32906562111e-06
-T00 ERR ... 2023-8-25 5:27:54 Delta Etot -2.04704520002e-09
-T00 ERR ...
-T00 ERR ... 2023-8-25 5:27:54 Iteration 11 of 100
-T00 ERR ... 2023-8-25 5:27:55 Total Energy -550.251646294
-T00 ERR ... 2023-8-25 5:27:55 DIIs error 3.19171037856e-06
-T00 ERR ... 2023-8-25 5:27:55 Delta Etot -7.31347427063e-10
-T00 ERR ...
-T00 ERR ... 2023-8-25 5:27:55 Iteration 12 of 100
-T00 ERR ... 2023-8-25 5:27:55 Total Energy -550.251646295
-T00 ERR ... 2023-8-25 5:27:55 DIIs error 3.41304243996e-07
-T00 ERR ... 2023-8-25 5:27:55 Delta Etot -1.22213350551e-10
-T00 ERR ...
-T00 ERR ... 2023-8-25 5:27:55 Iteration 13 of 100
-T00 ERR ... 2023-8-25 5:27:55 Total Energy -550.251646295
-T00 ERR ... 2023-8-25 5:27:55 DIIs error 2.12495324127e-07
-T00 ERR ... 2023-8-25 5:27:55 Delta Etot -4.32009983342e-12
-T00 ERR ...
-T00 ERR ... 2023-8-25 5:27:55 Iteration 14 of 100
-T00 ERR ... 2023-8-25 5:27:56 Total Energy -550.251646295
-T00 ERR ... 2023-8-25 5:27:56 DIIs error 2.27911822848e-08
-T00 ERR ... 2023-8-25 5:27:56 Delta Etot 6.8212102633e-13
-T00 ERR ... 2023-8-25 5:27:56 Total Energy has converged to 6.82121026e-13[Ha] after 14 iterations. DIIS error is converged up to 2.27911823e-08
-T00 ERR ... 2023-8-25 5:27:56 Final Single Point Energy -550.251646295 Ha
-T00 ERR ... 2023-8-25 5:27:56 Final Local Exc contribution -36.714180508 Ha
-T00 ERR ... 2023-8-25 5:27:56 Final Non Local Ex contribution -11.5452624665 Ha
+T00 ERR ... 2023-9-1 5:25:46 Iteration 1 of 100
+T00 ERR ... 2023-9-1 5:25:46 Total Energy -550.085568308
+T00 ERR ... 2023-9-1 5:25:46 DIIs error 0.199813686901
+T00 ERR ... 2023-9-1 5:25:46 Delta Etot 0
+T00 ERR ...
+T00 ERR ... 2023-9-1 5:25:46 Iteration 2 of 100
+T00 ERR ... 2023-9-1 5:25:46 Total Energy -550.149966224
+T00 ERR ... 2023-9-1 5:25:46 DIIs error 0.1259487816
+T00 ERR ... 2023-9-1 5:25:46 Delta Etot -0.0643979164355
+T00 ERR ...
+T00 ERR ... 2023-9-1 5:25:46 Iteration 3 of 100
+T00 ERR ... 2023-9-1 5:25:47 Total Energy -550.183102233
+T00 ERR ... 2023-9-1 5:25:47 DIIs error 0.0830856173014
+T00 ERR ... 2023-9-1 5:25:47 Delta Etot -0.033136008848
+T00 ERR ...
+T00 ERR ... 2023-9-1 5:25:47 Iteration 4 of 100
+T00 ERR ... 2023-9-1 5:25:47 Total Energy -550.248482102
+T00 ERR ... 2023-9-1 5:25:47 DIIs error 0.0178593731331
+T00 ERR ... 2023-9-1 5:25:47 Delta Etot -0.0653798694809
+T00 ERR ...
+T00 ERR ... 2023-9-1 5:25:47 Iteration 5 of 100
+T00 ERR ... 2023-9-1 5:25:47 Total Energy -550.249359132
+T00 ERR ... 2023-9-1 5:25:47 DIIs error 0.0151290032434
+T00 ERR ... 2023-9-1 5:25:47 Delta Etot -0.000877030217225
+T00 ERR ...
+T00 ERR ... 2023-9-1 5:25:47 Iteration 6 of 100
+T00 ERR ... 2023-9-1 5:25:48 Total Energy -550.251505345
+T00 ERR ... 2023-9-1 5:25:48 DIIs error 0.00316902860081
+T00 ERR ... 2023-9-1 5:25:48 Delta Etot -0.00214621286432
+T00 ERR ...
+T00 ERR ... 2023-9-1 5:25:48 Iteration 7 of 100
+T00 ERR ... 2023-9-1 5:25:48 Total Energy -550.251335563
+T00 ERR ... 2023-9-1 5:25:48 DIIs error 0.00439598524426
+T00 ERR ... 2023-9-1 5:25:48 Delta Etot 0.000169782596913
+T00 ERR ...
+T00 ERR ... 2023-9-1 5:25:48 Iteration 8 of 100
+T00 ERR ... 2023-9-1 5:25:48 Total Energy -550.251637988
+T00 ERR ... 2023-9-1 5:25:48 DIIs error 0.000892710693118
+T00 ERR ... 2023-9-1 5:25:48 Delta Etot -0.000302425525206
+T00 ERR ...
+T00 ERR ... 2023-9-1 5:25:48 Iteration 9 of 100
+T00 ERR ... 2023-9-1 5:25:49 Total Energy -550.251646292
+T00 ERR ... 2023-9-1 5:25:49 DIIs error 1.59060069568e-05
+T00 ERR ... 2023-9-1 5:25:49 Delta Etot -8.30334909097e-06
+T00 ERR ...
+T00 ERR ... 2023-9-1 5:25:49 Iteration 10 of 100
+T00 ERR ... 2023-9-1 5:25:49 Total Energy -550.251646294
+T00 ERR ... 2023-9-1 5:25:49 DIIs error 9.32906563018e-06
+T00 ERR ... 2023-9-1 5:25:49 Delta Etot -2.04863681574e-09
+T00 ERR ...
+T00 ERR ... 2023-9-1 5:25:49 Iteration 11 of 100
+T00 ERR ... 2023-9-1 5:25:49 Total Energy -550.251646294
+T00 ERR ... 2023-9-1 5:25:49 DIIs error 3.19171036956e-06
+T00 ERR ... 2023-9-1 5:25:49 Delta Etot -7.29301063984e-10
+T00 ERR ...
+T00 ERR ... 2023-9-1 5:25:49 Iteration 12 of 100
+T00 ERR ... 2023-9-1 5:25:50 Total Energy -550.251646295
+T00 ERR ... 2023-9-1 5:25:50 DIIs error 3.41304245409e-07
+T00 ERR ... 2023-9-1 5:25:50 Delta Etot -1.23009158415e-10
+T00 ERR ...
+T00 ERR ... 2023-9-1 5:25:50 Iteration 13 of 100
+T00 ERR ... 2023-9-1 5:25:50 Total Energy -550.251646295
+T00 ERR ... 2023-9-1 5:25:50 DIIs error 2.12495321882e-07
+T00 ERR ... 2023-9-1 5:25:50 Delta Etot -3.41060513165e-12
+T00 ERR ...
+T00 ERR ... 2023-9-1 5:25:50 Iteration 14 of 100
+T00 ERR ... 2023-9-1 5:25:50 Total Energy -550.251646295
+T00 ERR ... 2023-9-1 5:25:50 DIIs error 2.2791185413e-08
+T00 ERR ... 2023-9-1 5:25:50 Delta Etot -4.54747350886e-13
+T00 ERR ... 2023-9-1 5:25:50 Total Energy has converged to -4.54747351e-13[Ha] after 14 iterations. DIIS error is converged up to 2.27911854e-08
+T00 ERR ... 2023-9-1 5:25:50 Final Single Point Energy -550.251646295 Ha
+T00 ERR ... 2023-9-1 5:25:50 Final Local Exc contribution -36.714180508 Ha
+T00 ERR ... 2023-9-1 5:25:50 Final Non Local Ex contribution -11.5452624665 Ha
 T00 ERR ...   Orbital energies:
 T00 ERR ...   index occupation energy(Hartree)
 T00 ERR ...      0      2   -88.9723078261
@@ -2733,17 +2733,17 @@ <h2>QMMM Calculations<a class="headerlink" href="#QMMM-Calculations" title="Perm
 T00 ERR ...     54      0   +1.6255836440
 T00 ERR ...     55      0   +1.8651641973
 T00 ERR ...     56      0   +1.9759184857
-T00 ERR ... 2023-8-25 5:27:56 Electric Dipole is[e*bohr]:
+T00 ERR ... 2023-9-1 5:25:50 Electric Dipole is[e*bohr]:
                  dx=-0.244286847414
                  dy=0.0461309778123
-                 dz=-0.127185037773
+                 dz=-0.127185037772
 T00 ERR ... Writing result to temp.orb
-T00 ERR ... 2023-8-25 5:27:56 DFT calculation took 9.673524898 seconds.
-T00 ERR ... 2023-8-25 5:27:56 RPA level range [0:56]
-T00 ERR ... 2023-8-25 5:27:56 GW  level range [0:56]
-T00 ERR ... 2023-8-25 5:27:56 BSE level range occ[0:21]  virt[22:56]
+T00 ERR ... 2023-9-1 5:25:50 DFT calculation took 8.975569811 seconds.
+T00 ERR ... 2023-9-1 5:25:50 RPA level range [0:56]
+T00 ERR ... 2023-9-1 5:25:50 GW  level range [0:56]
+T00 ERR ... 2023-9-1 5:25:50 BSE level range occ[0:21]  virt[22:56]
 T00 ERR ...  BSE type: full
-T00 ERR ... 2023-8-25 5:27:56 BSE Hamiltonian has size 1540x1540
+T00 ERR ... 2023-9-1 5:25:50 BSE Hamiltonian has size 1540x1540
 T00 ERR ...  BSE without Hqp offdiagonal elements
 T00 ERR ...  Running GW as: G0W0
 T00 ERR ...  qp_sc_limit [Hartree]: 1e-05
@@ -2758,9 +2758,9 @@ <h2>QMMM Calculations<a class="headerlink" href="#QMMM-Calculations" title="Perm
 T00 ERR ...  QP solver: grid
 T00 ERR ...  QP grid steps: 1001
 T00 ERR ...  QP grid spacing: 0.001
-T00 ERR ... 2023-8-25 5:27:56 Using 4 threads
-T00 ERR ... 2023-8-25 5:27:56 Using native Eigen implementation, no BLAS overload
-T00 ERR ... 2023-8-25 5:27:56 Molecule Coordinates [A]
+T00 ERR ... 2023-9-1 5:25:50 Using 4 threads
+T00 ERR ... 2023-9-1 5:25:50 Using native Eigen implementation, no BLAS overload
+T00 ERR ... 2023-9-1 5:25:50 Molecule Coordinates [A]
 T00 ERR ...     0    C   7.2498 5.9987 6.9816
 T00 ERR ...     1    C   8.3941 5.2905 7.2231
 T00 ERR ...     2    S   9.4238 6.1259 8.2255
@@ -2770,20 +2770,20 @@ <h2>QMMM Calculations<a class="headerlink" href="#QMMM-Calculations" title="Perm
 T00 ERR ...     6    H   8.6517 4.3152 6.8421
 T00 ERR ...     7    H   8.6666 8.2851 8.9679
 T00 ERR ...     8    H   6.4528 7.9674 7.5999
-T00 ERR ... 2023-8-25 5:27:56 DFT data was created by xtp
-T00 ERR ... 2023-8-25 5:27:56 Loaded DFT Basis Set 3-21G
-T00 ERR ... 2023-8-25 5:27:56 Filled DFT Basis of size 57
-T00 ERR ... 2023-8-25 5:27:56 Loaded Auxbasis Set aux-def2-svp
-T00 ERR ... 2023-8-25 5:27:56 Filled Auxbasis of size 310
-T00 ERR ... 2023-8-25 5:27:56 Calculating Mmn_beta (3-center-repulsion x orbitals)
-T00 ERR ... 2023-8-25 5:27:56 Calculated Mmn_beta (3-center-repulsion x orbitals)
-T00 ERR ... 2023-8-25 5:27:56 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH
-T00 ERR ... 2023-8-25 5:27:56 Set hybrid exchange factor: 0.25
-T00 ERR ... 2023-8-25 5:27:56 Calculated exchange-correlation expectation values
-T00 ERR ... 2023-8-25 5:27:56 Calculated Hartree exchange contribution
-T00 ERR ... 2023-8-25 5:27:56 Scissor shifting DFT energies by: 0 Hrt
-T00 ERR ... 2023-8-25 5:27:58 Not converged PQP states are:0
-T00 ERR ... 2023-8-25 5:27:58 Increase the grid search interval
+T00 ERR ... 2023-9-1 5:25:50 DFT data was created by xtp
+T00 ERR ... 2023-9-1 5:25:50 Loaded DFT Basis Set 3-21G
+T00 ERR ... 2023-9-1 5:25:50 Filled DFT Basis of size 57
+T00 ERR ... 2023-9-1 5:25:50 Loaded Auxbasis Set aux-def2-svp
+T00 ERR ... 2023-9-1 5:25:50 Filled Auxbasis of size 310
+T00 ERR ... 2023-9-1 5:25:50 Calculating Mmn_beta (3-center-repulsion x orbitals)
+T00 ERR ... 2023-9-1 5:25:51 Calculated Mmn_beta (3-center-repulsion x orbitals)
+T00 ERR ... 2023-9-1 5:25:51 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH
+T00 ERR ... 2023-9-1 5:25:51 Set hybrid exchange factor: 0.25
+T00 ERR ... 2023-9-1 5:25:51 Calculated exchange-correlation expectation values
+T00 ERR ... 2023-9-1 5:25:51 Calculated Hartree exchange contribution
+T00 ERR ... 2023-9-1 5:25:51 Scissor shifting DFT energies by: 0 Hrt
+T00 ERR ... 2023-9-1 5:25:53 Not converged PQP states are:0
+T00 ERR ... 2023-9-1 5:25:53 Increase the grid search interval
 T00 ERR ...   ====== Perturbative quasiparticle energies (Hartree) ======
 T00 ERR ...    DeltaHLGap = +0.166652 Hartree
 T00 ERR ...   Level =    0 DFT = -88.9723 VXC = -4.8359 S-X = -7.2740 S-C = -11.0373 GWA = -102.4478
@@ -2843,8 +2843,8 @@ <h2>QMMM Calculations<a class="headerlink" href="#QMMM-Calculations" title="Perm
 T00 ERR ...   Level =   54 DFT = +1.6256 VXC = -0.3929 S-X = -0.1275 S-C = -0.0612 GWA = +1.8298
 T00 ERR ...   Level =   55 DFT = +1.8652 VXC = -0.3878 S-X = -0.1149 S-C = +0.0083 GWA = +2.1464
 T00 ERR ...   Level =   56 DFT = +1.9759 VXC = -0.3805 S-X = -0.1061 S-C = -0.0419 GWA = +2.2084
-T00 ERR ... 2023-8-25 5:27:58 Calculated offdiagonal part of Sigma
-T00 ERR ... 2023-8-25 5:27:58 Full quasiparticle Hamiltonian
+T00 ERR ... 2023-9-1 5:25:53 Calculated offdiagonal part of Sigma
+T00 ERR ... 2023-9-1 5:25:53 Full quasiparticle Hamiltonian
 T00 ERR ...   ====== Diagonalized quasiparticle energies (Hartree) ======
 T00 ERR ...   Level =    0 PQP = -102.447805 DQP = -102.447831
 T00 ERR ...   Level =    1 PQP = -10.513718 DQP = -10.514032
@@ -2903,31 +2903,31 @@ <h2>QMMM Calculations<a class="headerlink" href="#QMMM-Calculations" title="Perm
 T00 ERR ...   Level =   54 PQP = +1.829840 DQP = +1.835975
 T00 ERR ...   Level =   55 PQP = +2.146378 DQP = +2.156691
 T00 ERR ...   Level =   56 PQP = +2.208405 DQP = +2.233251
-T00 ERR ... 2023-8-25 5:27:58 Diagonalized QP Hamiltonian
-T00 ERR ... 2023-8-25 5:27:58 GW calculation took 2.076776784 seconds.
-T00 ERR ... 2023-8-25 5:27:58 Setup Full triplet hamiltonian
-T00 ERR ... 2023-8-25 5:27:58 Davidson Solver using 4 threads.
-T00 ERR ... 2023-8-25 5:27:58 Tolerance : 0.0001
-T00 ERR ... 2023-8-25 5:27:58 DPR Correction
-T00 ERR ... 2023-8-25 5:27:58 Matrix size : 1540x1540
-T00 ERR ... 2023-8-25 5:27:58 iter      Search Space    Norm
-T00 ERR ... 2023-8-25 5:27:59    0          200          7.96e-02         0.00% converged
-T00 ERR ... 2023-8-25 5:28:0    1          310   1.04e-02         0.00% converged
-T00 ERR ... 2023-8-25 5:28:2    2          420   6.95e-04        46.00% converged
-T00 ERR ... 2023-8-25 5:28:5    3          482   5.87e-05        100.00% converged
-T00 ERR ... 2023-8-25 5:28:5 Davidson converged after 3 iterations.
-T00 ERR ... 2023-8-25 5:28:5-----------------------------------
-T00 ERR ... 2023-8-25 5:28:5- Davidson ran for 6.788343478secs.
-T00 ERR ... 2023-8-25 5:28:5-----------------------------------
-T00 ERR ... 2023-8-25 5:28:5 Solved BSE for triplets
+T00 ERR ... 2023-9-1 5:25:53 Diagonalized QP Hamiltonian
+T00 ERR ... 2023-9-1 5:25:53 GW calculation took 2.031159619 seconds.
+T00 ERR ... 2023-9-1 5:25:53 Setup Full triplet hamiltonian
+T00 ERR ... 2023-9-1 5:25:53 Davidson Solver using 4 threads.
+T00 ERR ... 2023-9-1 5:25:53 Tolerance : 0.0001
+T00 ERR ... 2023-9-1 5:25:53 DPR Correction
+T00 ERR ... 2023-9-1 5:25:53 Matrix size : 1540x1540
+T00 ERR ... 2023-9-1 5:25:53 iter       Search Space    Norm
+T00 ERR ... 2023-9-1 5:25:53    0          200   7.96e-02         0.00% converged
+T00 ERR ... 2023-9-1 5:25:55    1          310   1.04e-02         0.00% converged
+T00 ERR ... 2023-9-1 5:25:57    2          420   6.95e-04        46.00% converged
+T00 ERR ... 2023-9-1 5:26:0    3          482    5.87e-05        100.00% converged
+T00 ERR ... 2023-9-1 5:26:0 Davidson converged after 3 iterations.
+T00 ERR ... 2023-9-1 5:26:0-----------------------------------
+T00 ERR ... 2023-9-1 5:26:0- Davidson ran for 6.888935834secs.
+T00 ERR ... 2023-9-1 5:26:0-----------------------------------
+T00 ERR ... 2023-9-1 5:26:0 Solved BSE for triplets
 T00 ERR ...   ====== triplet energies (eV) ======
-T00 ERR ...   T =    1 Omega = +3.818144274952 eV  lamdba = +324.77 nm &lt;FT&gt; = +12.4646 &lt;K_d&gt; = -8.6464
+T00 ERR ...   T =    1 Omega = +3.818144274953 eV  lamdba = +324.77 nm &lt;FT&gt; = +12.4646 &lt;K_d&gt; = -8.6464
 T00 ERR ...            HOMO-0   -&gt; LUMO+0    : 95.0%
 T00 ERR ...
 T00 ERR ...   T =    2 Omega = +4.700383803468 eV  lamdba = +263.81 nm &lt;FT&gt; = +12.1069 &lt;K_d&gt; = -7.4065
 T00 ERR ...            HOMO-1   -&gt; LUMO+0    : 95.0%
 T00 ERR ...
-T00 ERR ...   T =    3 Omega = +6.160338379652 eV  lamdba = +201.29 nm &lt;FT&gt; = +14.1197 &lt;K_d&gt; = -7.9594
+T00 ERR ...   T =    3 Omega = +6.160338379653 eV  lamdba = +201.29 nm &lt;FT&gt; = +14.1197 &lt;K_d&gt; = -7.9594
 T00 ERR ...            HOMO-0   -&gt; LUMO+2    : 62.0%
 T00 ERR ...
 T00 ERR ...   T =    4 Omega = +6.724265668356 eV  lamdba = +184.41 nm &lt;FT&gt; = +14.2503 &lt;K_d&gt; = -7.5260
@@ -2951,7 +2951,7 @@ <h2>QMMM Calculations<a class="headerlink" href="#QMMM-Calculations" title="Perm
 T00 ERR ...   T =   10 Omega = +8.868063186402 eV  lamdba = +139.83 nm &lt;FT&gt; = +16.9033 &lt;K_d&gt; = -8.0353
 T00 ERR ...            HOMO-2   -&gt; LUMO+1    : 65.9%
 T00 ERR ...
-T00 ERR ...   T =   11 Omega = +8.895186988330 eV  lamdba = +139.40 nm &lt;FT&gt; = +15.7561 &lt;K_d&gt; = -6.8609
+T00 ERR ...   T =   11 Omega = +8.895186988329 eV  lamdba = +139.40 nm &lt;FT&gt; = +15.7561 &lt;K_d&gt; = -6.8609
 T00 ERR ...            HOMO-1   -&gt; LUMO+4    : 71.5%
 T00 ERR ...
 T00 ERR ...   T =   12 Omega = +8.968190542032 eV  lamdba = +138.27 nm &lt;FT&gt; = +15.4781 &lt;K_d&gt; = -6.5099
@@ -2968,7 +2968,7 @@ <h2>QMMM Calculations<a class="headerlink" href="#QMMM-Calculations" title="Perm
 T00 ERR ...   T =   16 Omega = +9.884802814828 eV  lamdba = +125.45 nm &lt;FT&gt; = +17.0629 &lt;K_d&gt; = -7.1781
 T00 ERR ...            HOMO-6   -&gt; LUMO+0    : 88.0%
 T00 ERR ...
-T00 ERR ...   T =   17 Omega = +10.108273903769 eV  lamdba = +122.67 nm &lt;FT&gt; = +16.3849 &lt;K_d&gt; = -6.2767
+T00 ERR ...   T =   17 Omega = +10.108273903770 eV  lamdba = +122.67 nm &lt;FT&gt; = +16.3849 &lt;K_d&gt; = -6.2767
 T00 ERR ...            HOMO-0   -&gt; LUMO+5    : 84.5%
 T00 ERR ...
 T00 ERR ...   T =   18 Omega = +10.365480657141 eV  lamdba = +119.63 nm &lt;FT&gt; = +16.6468 &lt;K_d&gt; = -6.2813
@@ -2981,7 +2981,7 @@ <h2>QMMM Calculations<a class="headerlink" href="#QMMM-Calculations" title="Perm
 T00 ERR ...
 T00 ERR ...   T =   21 Omega = +10.898920646066 eV  lamdba = +113.77 nm &lt;FT&gt; = +17.6234 &lt;K_d&gt; = -6.7245
 T00 ERR ...
-T00 ERR ...   T =   22 Omega = +11.003482183132 eV  lamdba = +112.69 nm &lt;FT&gt; = +17.1337 &lt;K_d&gt; = -6.1302
+T00 ERR ...   T =   22 Omega = +11.003482183133 eV  lamdba = +112.69 nm &lt;FT&gt; = +17.1337 &lt;K_d&gt; = -6.1302
 T00 ERR ...
 T00 ERR ...   T =   23 Omega = +11.042506156230 eV  lamdba = +112.29 nm &lt;FT&gt; = +17.8604 &lt;K_d&gt; = -6.8179
 T00 ERR ...            HOMO-5   -&gt; LUMO+2    : 69.6%
@@ -2990,7 +2990,7 @@ <h2>QMMM Calculations<a class="headerlink" href="#QMMM-Calculations" title="Perm
 T00 ERR ...
 T00 ERR ...   T =   25 Omega = +11.126230816243 eV  lamdba = +111.45 nm &lt;FT&gt; = +18.3692 &lt;K_d&gt; = -7.2430
 T00 ERR ...
-T00 ERR ...   T =   26 Omega = +11.331272108259 eV  lamdba = +109.43 nm &lt;FT&gt; = +17.6818 &lt;K_d&gt; = -6.3505
+T00 ERR ...   T =   26 Omega = +11.331272108260 eV  lamdba = +109.43 nm &lt;FT&gt; = +17.6818 &lt;K_d&gt; = -6.3505
 T00 ERR ...            HOMO-5   -&gt; LUMO+1    : 50.4%
 T00 ERR ...
 T00 ERR ...   T =   27 Omega = +11.508735747249 eV  lamdba = +107.74 nm &lt;FT&gt; = +18.6907 &lt;K_d&gt; = -7.1819
@@ -3008,7 +3008,7 @@ <h2>QMMM Calculations<a class="headerlink" href="#QMMM-Calculations" title="Perm
 T00 ERR ...
 T00 ERR ...   T =   33 Omega = +12.157545907923 eV  lamdba = +101.99 nm &lt;FT&gt; = +20.0727 &lt;K_d&gt; = -7.9151
 T00 ERR ...
-T00 ERR ...   T =   34 Omega = +12.211215681369 eV  lamdba = +101.55 nm &lt;FT&gt; = +19.0990 &lt;K_d&gt; = -6.8878
+T00 ERR ...   T =   34 Omega = +12.211215681370 eV  lamdba = +101.55 nm &lt;FT&gt; = +19.0990 &lt;K_d&gt; = -6.8878
 T00 ERR ...            HOMO-6   -&gt; LUMO+2    : 51.7%
 T00 ERR ...
 T00 ERR ...   T =   35 Omega = +12.260441434391 eV  lamdba = +101.14 nm &lt;FT&gt; = +20.2778 &lt;K_d&gt; = -8.0173
@@ -3016,27 +3016,27 @@ <h2>QMMM Calculations<a class="headerlink" href="#QMMM-Calculations" title="Perm
 T00 ERR ...   T =   36 Omega = +12.531466277604 eV  lamdba = +98.95 nm &lt;FT&gt; = +19.3627 &lt;K_d&gt; = -6.8312
 T00 ERR ...            HOMO-6   -&gt; LUMO+1    : 52.8%
 T00 ERR ...
-T00 ERR ...   T =   37 Omega = +12.710559787059 eV  lamdba = +97.56 nm &lt;FT&gt; = +19.5523 &lt;K_d&gt; = -6.8418
+T00 ERR ...   T =   37 Omega = +12.710559787058 eV  lamdba = +97.56 nm &lt;FT&gt; = +19.5523 &lt;K_d&gt; = -6.8418
 T00 ERR ...            HOMO-5   -&gt; LUMO+4    : 64.2%
 T00 ERR ...
 T00 ERR ...   T =   38 Omega = +12.850544800578 eV  lamdba = +96.49 nm &lt;FT&gt; = +20.3996 &lt;K_d&gt; = -7.5491
 T00 ERR ...
-T00 ERR ...   T =   39 Omega = +13.150170832344 eV  lamdba = +94.30 nm &lt;FT&gt; = +19.7722 &lt;K_d&gt; = -6.6221
+T00 ERR ...   T =   39 Omega = +13.150170832342 eV  lamdba = +94.30 nm &lt;FT&gt; = +19.7722 &lt;K_d&gt; = -6.6221
 T00 ERR ...            HOMO-0   -&gt; LUMO+8    : 92.1%
 T00 ERR ...
 T00 ERR ...   T =   40 Omega = +13.189696254018 eV  lamdba = +94.01 nm &lt;FT&gt; = +20.6157 &lt;K_d&gt; = -7.4260
 T00 ERR ...
-T00 ERR ...   T =   41 Omega = +13.242730669188 eV  lamdba = +93.64 nm &lt;FT&gt; = +19.6448 &lt;K_d&gt; = -6.4020
+T00 ERR ...   T =   41 Omega = +13.242730669187 eV  lamdba = +93.64 nm &lt;FT&gt; = +19.6448 &lt;K_d&gt; = -6.4020
 T00 ERR ...
-T00 ERR ...   T =   42 Omega = +13.364411234681 eV  lamdba = +92.78 nm &lt;FT&gt; = +19.6325 &lt;K_d&gt; = -6.2681
+T00 ERR ...   T =   42 Omega = +13.364411234682 eV  lamdba = +92.78 nm &lt;FT&gt; = +19.6325 &lt;K_d&gt; = -6.2681
 T00 ERR ...            HOMO-7   -&gt; LUMO+0    : 69.5%
 T00 ERR ...
-T00 ERR ...   T =   43 Omega = +13.573118670495 eV  lamdba = +91.36 nm &lt;FT&gt; = +19.5459 &lt;K_d&gt; = -5.9728
+T00 ERR ...   T =   43 Omega = +13.573118670494 eV  lamdba = +91.36 nm &lt;FT&gt; = +19.5459 &lt;K_d&gt; = -5.9728
 T00 ERR ...            HOMO-2   -&gt; LUMO+5    : 77.2%
 T00 ERR ...
-T00 ERR ...   T =   44 Omega = +13.748499637786 eV  lamdba = +90.19 nm &lt;FT&gt; = +19.6110 &lt;K_d&gt; = -5.8625
+T00 ERR ...   T =   44 Omega = +13.748499637785 eV  lamdba = +90.19 nm &lt;FT&gt; = +19.6110 &lt;K_d&gt; = -5.8625
 T00 ERR ...
-T00 ERR ...   T =   45 Omega = +13.762662140951 eV  lamdba = +90.10 nm &lt;FT&gt; = +20.6509 &lt;K_d&gt; = -6.8883
+T00 ERR ...   T =   45 Omega = +13.762662140950 eV  lamdba = +90.10 nm &lt;FT&gt; = +20.6509 &lt;K_d&gt; = -6.8883
 T00 ERR ...
 T00 ERR ...   T =   46 Omega = +14.000547357804 eV  lamdba = +88.57 nm &lt;FT&gt; = +20.7157 &lt;K_d&gt; = -6.7152
 T00 ERR ...            HOMO-8   -&gt; LUMO+0    : 82.2%
@@ -3060,10 +3060,10 @@ <h2>QMMM Calculations<a class="headerlink" href="#QMMM-Calculations" title="Perm
 T00 ERR ...
 T00 ERR ...   T =   54 Omega = +14.911865306676 eV  lamdba = +83.16 nm &lt;FT&gt; = +21.5240 &lt;K_d&gt; = -6.6121
 T00 ERR ...
-T00 ERR ...   T =   55 Omega = +15.023612400468 eV  lamdba = +82.54 nm &lt;FT&gt; = +21.7553 &lt;K_d&gt; = -6.7317
+T00 ERR ...   T =   55 Omega = +15.023612400469 eV  lamdba = +82.54 nm &lt;FT&gt; = +21.7553 &lt;K_d&gt; = -6.7317
 T00 ERR ...            HOMO-7   -&gt; LUMO+2    : 67.4%
 T00 ERR ...
-T00 ERR ...   T =   56 Omega = +15.096982424194 eV  lamdba = +82.14 nm &lt;FT&gt; = +21.5109 &lt;K_d&gt; = -6.4140
+T00 ERR ...   T =   56 Omega = +15.096982424193 eV  lamdba = +82.14 nm &lt;FT&gt; = +21.5109 &lt;K_d&gt; = -6.4140
 T00 ERR ...            HOMO-0   -&gt; LUMO+9    : 90.8%
 T00 ERR ...
 T00 ERR ...   T =   57 Omega = +15.281667023801 eV  lamdba = +81.14 nm &lt;FT&gt; = +21.2658 &lt;K_d&gt; = -5.9842
@@ -3071,7 +3071,7 @@ <h2>QMMM Calculations<a class="headerlink" href="#QMMM-Calculations" title="Perm
 T00 ERR ...   T =   58 Omega = +15.418273188636 eV  lamdba = +80.42 nm &lt;FT&gt; = +21.6049 &lt;K_d&gt; = -6.1867
 T00 ERR ...            HOMO-1   -&gt; LUMO+9    : 72.4%
 T00 ERR ...
-T00 ERR ...   T =   59 Omega = +15.445957717729 eV  lamdba = +80.28 nm &lt;FT&gt; = +22.0825 &lt;K_d&gt; = -6.6365
+T00 ERR ...   T =   59 Omega = +15.445957717730 eV  lamdba = +80.28 nm &lt;FT&gt; = +22.0825 &lt;K_d&gt; = -6.6365
 T00 ERR ...            HOMO-7   -&gt; LUMO+1    : 54.9%
 T00 ERR ...
 T00 ERR ...   T =   60 Omega = +15.702647139990 eV  lamdba = +78.97 nm &lt;FT&gt; = +21.2964 &lt;K_d&gt; = -5.5938
@@ -3081,10 +3081,10 @@ <h2>QMMM Calculations<a class="headerlink" href="#QMMM-Calculations" title="Perm
 T00 ERR ...
 T00 ERR ...   T =   62 Omega = +15.794237212927 eV  lamdba = +78.51 nm &lt;FT&gt; = +22.3890 &lt;K_d&gt; = -6.5948
 T00 ERR ...
-T00 ERR ...   T =   63 Omega = +15.887784443830 eV  lamdba = +78.05 nm &lt;FT&gt; = +21.9590 &lt;K_d&gt; = -6.0713
+T00 ERR ...   T =   63 Omega = +15.887784443829 eV  lamdba = +78.05 nm &lt;FT&gt; = +21.9590 &lt;K_d&gt; = -6.0713
 T00 ERR ...            HOMO-4   -&gt; LUMO+7    : 53.9%
 T00 ERR ...
-T00 ERR ...   T =   64 Omega = +15.927972286890 eV  lamdba = +77.85 nm &lt;FT&gt; = +22.8412 &lt;K_d&gt; = -6.9133
+T00 ERR ...   T =   64 Omega = +15.927972286888 eV  lamdba = +77.85 nm &lt;FT&gt; = +22.8412 &lt;K_d&gt; = -6.9133
 T00 ERR ...            HOMO-2   -&gt; LUMO+8    : 84.9%
 T00 ERR ...
 T00 ERR ...   T =   65 Omega = +16.046005198005 eV  lamdba = +77.28 nm &lt;FT&gt; = +22.2909 &lt;K_d&gt; = -6.2448
@@ -3096,54 +3096,54 @@ <h2>QMMM Calculations<a class="headerlink" href="#QMMM-Calculations" title="Perm
 T00 ERR ...   T =   68 Omega = +16.463292257125 eV  lamdba = +75.32 nm &lt;FT&gt; = +22.6421 &lt;K_d&gt; = -6.1788
 T00 ERR ...            HOMO-6   -&gt; LUMO+7    : 55.2%
 T00 ERR ...
-T00 ERR ...   T =   69 Omega = +16.574264452736 eV  lamdba = +74.81 nm &lt;FT&gt; = +24.0419 &lt;K_d&gt; = -7.4677
+T00 ERR ...   T =   69 Omega = +16.574264452737 eV  lamdba = +74.81 nm &lt;FT&gt; = +24.0419 &lt;K_d&gt; = -7.4677
 T00 ERR ...            HOMO-1   -&gt; LUMO+10   : 80.7%
 T00 ERR ...
 T00 ERR ...   T =   70 Omega = +16.598967393838 eV  lamdba = +74.70 nm &lt;FT&gt; = +23.0431 &lt;K_d&gt; = -6.4442
 T00 ERR ...
-T00 ERR ...   T =   71 Omega = +16.714574093452 eV  lamdba = +74.19 nm &lt;FT&gt; = +22.3848 &lt;K_d&gt; = -5.6702
+T00 ERR ...   T =   71 Omega = +16.714574093453 eV  lamdba = +74.19 nm &lt;FT&gt; = +22.3848 &lt;K_d&gt; = -5.6702
 T00 ERR ...            HOMO-6   -&gt; LUMO+6    : 61.3%
 T00 ERR ...
-T00 ERR ...   T =   72 Omega = +17.038817566683 eV  lamdba = +72.78 nm &lt;FT&gt; = +23.6233 &lt;K_d&gt; = -6.5845
+T00 ERR ...   T =   72 Omega = +17.038817566684 eV  lamdba = +72.78 nm &lt;FT&gt; = +23.6233 &lt;K_d&gt; = -6.5845
 T00 ERR ...            HOMO-0   -&gt; LUMO+10   : 94.5%
 T00 ERR ...
-T00 ERR ...   T =   73 Omega = +17.131114659346 eV  lamdba = +72.38 nm &lt;FT&gt; = +23.5008 &lt;K_d&gt; = -6.3697
+T00 ERR ...   T =   73 Omega = +17.131114659345 eV  lamdba = +72.38 nm &lt;FT&gt; = +23.5008 &lt;K_d&gt; = -6.3697
 T00 ERR ...            HOMO-7   -&gt; LUMO+4    : 52.3%
 T00 ERR ...
-T00 ERR ...   T =   74 Omega = +17.162778797202 eV  lamdba = +72.25 nm &lt;FT&gt; = +24.1407 &lt;K_d&gt; = -6.9780
+T00 ERR ...   T =   74 Omega = +17.162778797201 eV  lamdba = +72.25 nm &lt;FT&gt; = +24.1407 &lt;K_d&gt; = -6.9780
 T00 ERR ...            HOMO-5   -&gt; LUMO+8    : 54.8%
 T00 ERR ...
 T00 ERR ...   T =   75 Omega = +17.355343441572 eV  lamdba = +71.45 nm &lt;FT&gt; = +23.3563 &lt;K_d&gt; = -6.0009
 T00 ERR ...
-T00 ERR ...   T =   76 Omega = +17.397706210722 eV  lamdba = +71.27 nm &lt;FT&gt; = +24.2158 &lt;K_d&gt; = -6.8181
+T00 ERR ...   T =   76 Omega = +17.397706210721 eV  lamdba = +71.27 nm &lt;FT&gt; = +24.2158 &lt;K_d&gt; = -6.8181
 T00 ERR ...
-T00 ERR ...   T =   77 Omega = +17.457811589559 eV  lamdba = +71.03 nm &lt;FT&gt; = +23.9638 &lt;K_d&gt; = -6.5059
+T00 ERR ...   T =   77 Omega = +17.457811589558 eV  lamdba = +71.03 nm &lt;FT&gt; = +23.9638 &lt;K_d&gt; = -6.5059
 T00 ERR ...
 T00 ERR ...   T =   78 Omega = +17.605477532238 eV  lamdba = +70.43 nm &lt;FT&gt; = +24.6710 &lt;K_d&gt; = -7.0655
 T00 ERR ...
-T00 ERR ...   T =   79 Omega = +17.775680793352 eV  lamdba = +69.76 nm &lt;FT&gt; = +24.6533 &lt;K_d&gt; = -6.8776
+T00 ERR ...   T =   79 Omega = +17.775680793351 eV  lamdba = +69.76 nm &lt;FT&gt; = +24.6533 &lt;K_d&gt; = -6.8776
 T00 ERR ...
 T00 ERR ...   T =   80 Omega = +18.132657928380 eV  lamdba = +68.38 nm &lt;FT&gt; = +24.5860 &lt;K_d&gt; = -6.4533
 T00 ERR ...
-T00 ERR ...   T =   81 Omega = +18.196865665537 eV  lamdba = +68.14 nm &lt;FT&gt; = +24.4517 &lt;K_d&gt; = -6.2548
+T00 ERR ...   T =   81 Omega = +18.196865665536 eV  lamdba = +68.14 nm &lt;FT&gt; = +24.4517 &lt;K_d&gt; = -6.2548
 T00 ERR ...            HOMO-0   -&gt; LUMO+11   : 62.4%
 T00 ERR ...
-T00 ERR ...   T =   82 Omega = +18.214602516957 eV  lamdba = +68.08 nm &lt;FT&gt; = +25.1588 &lt;K_d&gt; = -6.9442
+T00 ERR ...   T =   82 Omega = +18.214602516956 eV  lamdba = +68.08 nm &lt;FT&gt; = +25.1588 &lt;K_d&gt; = -6.9442
 T00 ERR ...            HOMO-10  -&gt; LUMO+0    : 50.6%
 T00 ERR ...
-T00 ERR ...   T =   83 Omega = +18.249197808495 eV  lamdba = +67.95 nm &lt;FT&gt; = +24.4812 &lt;K_d&gt; = -6.2320
+T00 ERR ...   T =   83 Omega = +18.249197808494 eV  lamdba = +67.95 nm &lt;FT&gt; = +24.4812 &lt;K_d&gt; = -6.2320
 T00 ERR ...            HOMO-2   -&gt; LUMO+9    : 63.9%
 T00 ERR ...
 T00 ERR ...   T =   84 Omega = +18.314048090542 eV  lamdba = +67.71 nm &lt;FT&gt; = +24.6667 &lt;K_d&gt; = -6.3526
 T00 ERR ...
-T00 ERR ...   T =   85 Omega = +18.435237257632 eV  lamdba = +67.26 nm &lt;FT&gt; = +25.1407 &lt;K_d&gt; = -6.7055
+T00 ERR ...   T =   85 Omega = +18.435237257631 eV  lamdba = +67.26 nm &lt;FT&gt; = +25.1407 &lt;K_d&gt; = -6.7055
 T00 ERR ...            HOMO-1   -&gt; LUMO+11   : 56.7%
 T00 ERR ...
 T00 ERR ...   T =   86 Omega = +18.501699434417 eV  lamdba = +67.02 nm &lt;FT&gt; = +26.2721 &lt;K_d&gt; = -7.7704
 T00 ERR ...
-T00 ERR ...   T =   87 Omega = +18.523702134461 eV  lamdba = +66.94 nm &lt;FT&gt; = +25.2808 &lt;K_d&gt; = -6.7571
+T00 ERR ...   T =   87 Omega = +18.523702134460 eV  lamdba = +66.94 nm &lt;FT&gt; = +25.2808 &lt;K_d&gt; = -6.7571
 T00 ERR ...
-T00 ERR ...   T =   88 Omega = +18.622429940186 eV  lamdba = +66.59 nm &lt;FT&gt; = +24.8507 &lt;K_d&gt; = -6.2283
+T00 ERR ...   T =   88 Omega = +18.622429940185 eV  lamdba = +66.59 nm &lt;FT&gt; = +24.8507 &lt;K_d&gt; = -6.2283
 T00 ERR ...
 T00 ERR ...   T =   89 Omega = +18.628712152280 eV  lamdba = +66.56 nm &lt;FT&gt; = +25.4731 &lt;K_d&gt; = -6.8444
 T00 ERR ...            HOMO-11  -&gt; LUMO+0    : 92.8%
@@ -3154,41 +3154,41 @@ <h2>QMMM Calculations<a class="headerlink" href="#QMMM-Calculations" title="Perm
 T00 ERR ...
 T00 ERR ...   T =   92 Omega = +19.120040627454 eV  lamdba = +64.85 nm &lt;FT&gt; = +25.4977 &lt;K_d&gt; = -6.3777
 T00 ERR ...
-T00 ERR ...   T =   93 Omega = +19.322600842757 eV  lamdba = +64.17 nm &lt;FT&gt; = +25.9881 &lt;K_d&gt; = -6.6655
+T00 ERR ...   T =   93 Omega = +19.322600842756 eV  lamdba = +64.17 nm &lt;FT&gt; = +25.9881 &lt;K_d&gt; = -6.6655
 T00 ERR ...            HOMO-5   -&gt; LUMO+9    : 68.0%
 T00 ERR ...
 T00 ERR ...   T =   94 Omega = +19.442816922448 eV  lamdba = +63.78 nm &lt;FT&gt; = +25.7062 &lt;K_d&gt; = -6.2633
 T00 ERR ...
-T00 ERR ...   T =   95 Omega = +19.450489043883 eV  lamdba = +63.75 nm &lt;FT&gt; = +26.4481 &lt;K_d&gt; = -6.9976
+T00 ERR ...   T =   95 Omega = +19.450489043884 eV  lamdba = +63.75 nm &lt;FT&gt; = +26.4481 &lt;K_d&gt; = -6.9976
 T00 ERR ...
 T00 ERR ...   T =   96 Omega = +19.625262453691 eV  lamdba = +63.18 nm &lt;FT&gt; = +25.8605 &lt;K_d&gt; = -6.2353
 T00 ERR ...
-T00 ERR ...   T =   97 Omega = +19.802692387602 eV  lamdba = +62.62 nm &lt;FT&gt; = +26.1547 &lt;K_d&gt; = -6.3520
+T00 ERR ...   T =   97 Omega = +19.802692387603 eV  lamdba = +62.62 nm &lt;FT&gt; = +26.1547 &lt;K_d&gt; = -6.3520
 T00 ERR ...            HOMO-0   -&gt; LUMO+12   : 88.7%
 T00 ERR ...
 T00 ERR ...   T =   98 Omega = +19.849919455285 eV  lamdba = +62.47 nm &lt;FT&gt; = +25.6859 &lt;K_d&gt; = -5.8360
 T00 ERR ...
-T00 ERR ...   T =   99 Omega = +19.892712469764 eV  lamdba = +62.33 nm &lt;FT&gt; = +26.9051 &lt;K_d&gt; = -7.0124
+T00 ERR ...   T =   99 Omega = +19.892712469765 eV  lamdba = +62.33 nm &lt;FT&gt; = +26.9051 &lt;K_d&gt; = -7.0124
 T00 ERR ...            HOMO-0   -&gt; LUMO+14   : 51.8%
 T00 ERR ...
 T00 ERR ...   T =  100 Omega = +20.092955330632 eV  lamdba = +61.71 nm &lt;FT&gt; = +27.0528 &lt;K_d&gt; = -6.9599
 T00 ERR ...            HOMO-1   -&gt; LUMO+13   : 85.3%
 T00 ERR ...
-T00 ERR ... 2023-8-25 5:28:5 Setup Full singlet hamiltonian
-T00 ERR ... 2023-8-25 5:28:5 Davidson Solver using 4 threads.
-T00 ERR ... 2023-8-25 5:28:5 Tolerance : 0.0001
-T00 ERR ... 2023-8-25 5:28:5 DPR Correction
-T00 ERR ... 2023-8-25 5:28:5 Matrix size : 1540x1540
-T00 ERR ... 2023-8-25 5:28:5 iter       Search Space    Norm
-T00 ERR ... 2023-8-25 5:28:6    0          200   2.29e-01         0.00% converged
-T00 ERR ... 2023-8-25 5:28:7    1          310   1.38e-02         0.00% converged
-T00 ERR ... 2023-8-25 5:28:10    2          420          8.44e-04        47.00% converged
-T00 ERR ... 2023-8-25 5:28:13    3          480          5.81e-05        100.00% converged
-T00 ERR ... 2023-8-25 5:28:13 Davidson converged after 3 iterations.
-T00 ERR ... 2023-8-25 5:28:13-----------------------------------
-T00 ERR ... 2023-8-25 5:28:13- Davidson ran for 7.604664158secs.
-T00 ERR ... 2023-8-25 5:28:13-----------------------------------
-T00 ERR ... 2023-8-25 5:28:13 Solved BSE for singlets
+T00 ERR ... 2023-9-1 5:26:0 Setup Full singlet hamiltonian
+T00 ERR ... 2023-9-1 5:26:0 Davidson Solver using 4 threads.
+T00 ERR ... 2023-9-1 5:26:0 Tolerance : 0.0001
+T00 ERR ... 2023-9-1 5:26:0 DPR Correction
+T00 ERR ... 2023-9-1 5:26:0 Matrix size : 1540x1540
+T00 ERR ... 2023-9-1 5:26:0 iter        Search Space    Norm
+T00 ERR ... 2023-9-1 5:26:1    0          200    2.29e-01         0.00% converged
+T00 ERR ... 2023-9-1 5:26:2    1          310    1.38e-02         0.00% converged
+T00 ERR ... 2023-9-1 5:26:4    2          420    8.44e-04        47.00% converged
+T00 ERR ... 2023-9-1 5:26:8    3          480    5.81e-05        100.00% converged
+T00 ERR ... 2023-9-1 5:26:8 Davidson converged after 3 iterations.
+T00 ERR ... 2023-9-1 5:26:8-----------------------------------
+T00 ERR ... 2023-9-1 5:26:8- Davidson ran for 8.509751508secs.
+T00 ERR ... 2023-9-1 5:26:8-----------------------------------
+T00 ERR ... 2023-9-1 5:26:8 Solved BSE for singlets
 T00 ERR ...   ====== singlet energies (eV) ======
 T00 ERR ...   S =    1 Omega = +6.277221403723 eV  lamdba = +197.54 nm &lt;FT&gt; = +12.4903 &lt;K_x&gt; = +0.6283 &lt;K_d&gt; = -6.8413
 T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.7165 dy = +0.1500 dz = -0.3083 |d|^2 = +0.6309 f = +0.0970
@@ -3199,11 +3199,11 @@ <h2>QMMM Calculations<a class="headerlink" href="#QMMM-Calculations" title="Perm
 T00 ERR ...            HOMO-0   -&gt; LUMO+0    : 95.1%
 T00 ERR ...
 T00 ERR ...   S =    3 Omega = +7.602964057435 eV  lamdba = +163.09 nm &lt;FT&gt; = +13.7960 &lt;K_x&gt; = +0.3267 &lt;K_d&gt; = -6.5198
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0391 dy = +0.0062 dz = +0.0029 |d|^2 = +0.0016 f = +0.0003
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0391 dy = -0.0062 dz = -0.0029 |d|^2 = +0.0016 f = +0.0003
 T00 ERR ...            HOMO-0   -&gt; LUMO+1    : 66.1%
 T00 ERR ...
 T00 ERR ...   S =    4 Omega = +7.686029367840 eV  lamdba = +161.33 nm &lt;FT&gt; = +14.0718 &lt;K_x&gt; = +0.3739 &lt;K_d&gt; = -6.7596
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0033 dy = +0.0172 dz = +0.0104 |d|^2 = +0.0004 f = +0.0001
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0033 dy = -0.0172 dz = -0.0104 |d|^2 = +0.0004 f = +0.0001
 T00 ERR ...            HOMO-1   -&gt; LUMO+1    : 67.4%
 T00 ERR ...
 T00 ERR ...   S =    5 Omega = +8.213989300135 eV  lamdba = +150.96 nm &lt;FT&gt; = +14.5502 &lt;K_x&gt; = +0.5077 &lt;K_d&gt; = -6.8440
@@ -3215,11 +3215,11 @@ <h2>QMMM Calculations<a class="headerlink" href="#QMMM-Calculations" title="Perm
 T00 ERR ...            HOMO-0   -&gt; LUMO+2    : 53.9%
 T00 ERR ...
 T00 ERR ...   S =    7 Omega = +8.639968781549 eV  lamdba = +143.52 nm &lt;FT&gt; = +14.6430 &lt;K_x&gt; = +0.8884 &lt;K_d&gt; = -6.8914
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0075 dy = -0.5999 dz = -0.3213 |d|^2 = +0.4632 f = +0.0980
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0075 dy = +0.5999 dz = +0.3213 |d|^2 = +0.4632 f = +0.0980
 T00 ERR ...            HOMO-1   -&gt; LUMO+2    : 63.4%
 T00 ERR ...
 T00 ERR ...   S =    8 Omega = +8.950120029683 eV  lamdba = +138.55 nm &lt;FT&gt; = +14.9652 &lt;K_x&gt; = +0.3384 &lt;K_d&gt; = -6.3535
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0000 dy = +0.0043 dz = -0.0021 |d|^2 = +0.0000 f = +0.0000
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0000 dy = -0.0043 dz = +0.0021 |d|^2 = +0.0000 f = +0.0000
 T00 ERR ...            HOMO-0   -&gt; LUMO+3    : 72.1%
 T00 ERR ...
 T00 ERR ...   S =    9 Omega = +9.225926971429 eV  lamdba = +134.40 nm &lt;FT&gt; = +15.3544 &lt;K_x&gt; = +0.1231 &lt;K_d&gt; = -6.2517
@@ -3227,7 +3227,7 @@ <h2>QMMM Calculations<a class="headerlink" href="#QMMM-Calculations" title="Perm
 T00 ERR ...            HOMO-0   -&gt; LUMO+4    : 67.8%
 T00 ERR ...
 T00 ERR ...   S =   10 Omega = +9.438749684362 eV  lamdba = +131.37 nm &lt;FT&gt; = +15.1603 &lt;K_x&gt; = +0.1727 &lt;K_d&gt; = -5.8942
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0553 dy = +0.0532 dz = -0.0903 |d|^2 = +0.0140 f = +0.0032
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0553 dy = -0.0532 dz = +0.0903 |d|^2 = +0.0140 f = +0.0032
 T00 ERR ...            HOMO-1   -&gt; LUMO+3    : 85.6%
 T00 ERR ...
 T00 ERR ...   S =   11 Omega = +9.562906736021 eV  lamdba = +129.67 nm &lt;FT&gt; = +16.1006 &lt;K_x&gt; = +0.2927 &lt;K_d&gt; = -6.8303
@@ -3239,11 +3239,11 @@ <h2>QMMM Calculations<a class="headerlink" href="#QMMM-Calculations" title="Perm
 T00 ERR ...            HOMO-4   -&gt; LUMO+0    : 65.3%
 T00 ERR ...
 T00 ERR ...   S =   13 Omega = +9.808473575547 eV  lamdba = +126.42 nm &lt;FT&gt; = +15.7917 &lt;K_x&gt; = +0.4796 &lt;K_d&gt; = -6.4629
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0704 dy = +0.0729 dz = -0.1328 |d|^2 = +0.0279 f = +0.0067
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0704 dy = -0.0729 dz = +0.1328 |d|^2 = +0.0279 f = +0.0067
 T00 ERR ...            HOMO-1   -&gt; LUMO+4    : 88.8%
 T00 ERR ...
 T00 ERR ...   S =   14 Omega = +10.164272538702 eV  lamdba = +122.00 nm &lt;FT&gt; = +16.4605 &lt;K_x&gt; = +1.1615 &lt;K_d&gt; = -7.4578
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.4310 dy = -0.0921 dz = +0.1782 |d|^2 = +0.2259 f = +0.0563
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.4310 dy = +0.0921 dz = -0.1782 |d|^2 = +0.2259 f = +0.0563
 T00 ERR ...            HOMO-5   -&gt; LUMO+0    : 87.2%
 T00 ERR ...
 T00 ERR ...   S =   15 Omega = +10.306594247821 eV  lamdba = +120.31 nm &lt;FT&gt; = +16.9202 &lt;K_x&gt; = +0.3493 &lt;K_d&gt; = -6.9629
@@ -3259,18 +3259,18 @@ <h2>QMMM Calculations<a class="headerlink" href="#QMMM-Calculations" title="Perm
 T00 ERR ...            HOMO-0   -&gt; LUMO+5    : 90.1%
 T00 ERR ...
 T00 ERR ...   S =   18 Omega = +10.952134699058 eV  lamdba = +113.22 nm &lt;FT&gt; = +17.1530 &lt;K_x&gt; = +1.1853 &lt;K_d&gt; = -7.3861
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0073 dy = -0.8963 dz = -0.4817 |d|^2 = +1.0355 f = +0.2778
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0073 dy = +0.8963 dz = +0.4817 |d|^2 = +1.0355 f = +0.2778
 T00 ERR ...            HOMO-2   -&gt; LUMO+1    : 65.2%
 T00 ERR ...
 T00 ERR ...   S =   19 Omega = +11.108263548522 eV  lamdba = +111.63 nm &lt;FT&gt; = +16.5456 &lt;K_x&gt; = +0.0517 &lt;K_d&gt; = -5.4890
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0022 dy = -0.0027 dz = +0.0117 |d|^2 = +0.0001 f = +0.0000
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0022 dy = +0.0027 dz = -0.0117 |d|^2 = +0.0001 f = +0.0000
 T00 ERR ...            HOMO-1   -&gt; LUMO+5    : 95.7%
 T00 ERR ...
 T00 ERR ...   S =   20 Omega = +11.322889663395 eV  lamdba = +109.51 nm &lt;FT&gt; = +17.1874 &lt;K_x&gt; = +0.2003 &lt;K_d&gt; = -6.0648
 T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0267 dy = +0.0277 dz = -0.0649 |d|^2 = +0.0057 f = +0.0016
 T00 ERR ...            HOMO-0   -&gt; LUMO+6    : 78.4%
 T00 ERR ...
-T00 ERR ...   S =   21 Omega = +11.394506015157 eV  lamdba = +108.82 nm &lt;FT&gt; = +18.2516 &lt;K_x&gt; = +0.4272 &lt;K_d&gt; = -7.2843
+T00 ERR ...   S =   21 Omega = +11.394506015158 eV  lamdba = +108.82 nm &lt;FT&gt; = +18.2516 &lt;K_x&gt; = +0.4272 &lt;K_d&gt; = -7.2843
 T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0027 dy = -0.0200 dz = -0.0130 |d|^2 = +0.0006 f = +0.0002
 T00 ERR ...
 T00 ERR ...   S =   22 Omega = +11.607925466269 eV  lamdba = +106.82 nm &lt;FT&gt; = +17.3130 &lt;K_x&gt; = +0.3574 &lt;K_d&gt; = -6.0625
@@ -3282,13 +3282,13 @@ <h2>QMMM Calculations<a class="headerlink" href="#QMMM-Calculations" title="Perm
 T00 ERR ...            HOMO-5   -&gt; LUMO+1    : 62.3%
 T00 ERR ...
 T00 ERR ...   S =   24 Omega = +11.756860002565 eV  lamdba = +105.47 nm &lt;FT&gt; = +18.1405 &lt;K_x&gt; = +0.4432 &lt;K_d&gt; = -6.8268
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0834 dy = +0.0943 dz = -0.1890 |d|^2 = +0.0515 f = +0.0148
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0834 dy = -0.0943 dz = +0.1890 |d|^2 = +0.0515 f = +0.0148
 T00 ERR ...
 T00 ERR ...   S =   25 Omega = +11.901558729543 eV  lamdba = +104.19 nm &lt;FT&gt; = +17.3294 &lt;K_x&gt; = +0.2544 &lt;K_d&gt; = -5.6823
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0150 dy = -0.0235 dz = +0.0264 |d|^2 = +0.0015 f = +0.0004
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0150 dy = +0.0235 dz = -0.0264 |d|^2 = +0.0015 f = +0.0004
 T00 ERR ...            HOMO-1   -&gt; LUMO+6    : 79.0%
 T00 ERR ...
-T00 ERR ...   S =   26 Omega = +12.037040775789 eV  lamdba = +103.02 nm &lt;FT&gt; = +18.0261 &lt;K_x&gt; = +0.4450 &lt;K_d&gt; = -6.4341
+T00 ERR ...   S =   26 Omega = +12.037040775788 eV  lamdba = +103.02 nm &lt;FT&gt; = +18.0261 &lt;K_x&gt; = +0.4450 &lt;K_d&gt; = -6.4341
 T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0131 dy = +0.0147 dz = -0.0028 |d|^2 = +0.0004 f = +0.0001
 T00 ERR ...            HOMO-2   -&gt; LUMO+3    : 53.2%
 T00 ERR ...
@@ -3306,12 +3306,12 @@ <h2>QMMM Calculations<a class="headerlink" href="#QMMM-Calculations" title="Perm
 T00 ERR ...   S =   30 Omega = +12.443950433078 eV  lamdba = +99.65 nm &lt;FT&gt; = +18.1232 &lt;K_x&gt; = +0.3008 &lt;K_d&gt; = -5.9801
 T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.2044 dy = -0.0526 dz = +0.0840 |d|^2 = +0.0516 f = +0.0157
 T00 ERR ...
-T00 ERR ...   S =   31 Omega = +12.548577041959 eV  lamdba = +98.82 nm &lt;FT&gt; = +19.0420 &lt;K_x&gt; = +0.2881 &lt;K_d&gt; = -6.7816
+T00 ERR ...   S =   31 Omega = +12.548577041960 eV  lamdba = +98.82 nm &lt;FT&gt; = +19.0420 &lt;K_x&gt; = +0.2881 &lt;K_d&gt; = -6.7816
 T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0165 dy = +0.0300 dz = -0.0644 |d|^2 = +0.0053 f = +0.0016
 T00 ERR ...            HOMO-6   -&gt; LUMO+2    : 60.3%
 T00 ERR ...
 T00 ERR ...   S =   32 Omega = +12.976553297252 eV  lamdba = +95.56 nm &lt;FT&gt; = +18.9763 &lt;K_x&gt; = +0.5347 &lt;K_d&gt; = -6.5344
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.8834 dy = +0.1992 dz = -0.3724 |d|^2 = +0.9588 f = +0.3048
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.8834 dy = -0.1992 dz = +0.3724 |d|^2 = +0.9588 f = +0.3048
 T00 ERR ...
 T00 ERR ...   S =   33 Omega = +13.206284012301 eV  lamdba = +93.89 nm &lt;FT&gt; = +19.0327 &lt;K_x&gt; = +0.9571 &lt;K_d&gt; = -6.7836
 T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -1.0327 dy = +0.2502 dz = -0.4241 |d|^2 = +1.3090 f = +0.4235
@@ -3320,19 +3320,19 @@ <h2>QMMM Calculations<a class="headerlink" href="#QMMM-Calculations" title="Perm
 T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0382 dy = -0.0228 dz = +0.0967 |d|^2 = +0.0113 f = +0.0037
 T00 ERR ...            HOMO-5   -&gt; LUMO+3    : 54.4%
 T00 ERR ...
-T00 ERR ...   S =   35 Omega = +13.560399064693 eV  lamdba = +91.44 nm &lt;FT&gt; = +19.5229 &lt;K_x&gt; = +0.1776 &lt;K_d&gt; = -6.1401
+T00 ERR ...   S =   35 Omega = +13.560399064694 eV  lamdba = +91.44 nm &lt;FT&gt; = +19.5229 &lt;K_x&gt; = +0.1776 &lt;K_d&gt; = -6.1401
 T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0087 dy = -0.0341 dz = +0.1210 |d|^2 = +0.0159 f = +0.0053
 T00 ERR ...            HOMO-7   -&gt; LUMO+0    : 58.2%
 T00 ERR ...
-T00 ERR ...   S =   36 Omega = +13.599049754539 eV  lamdba = +91.18 nm &lt;FT&gt; = +19.7704 &lt;K_x&gt; = +0.3681 &lt;K_d&gt; = -6.5395
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0070 dy = -0.0147 dz = -0.0015 |d|^2 = +0.0003 f = +0.0001
+T00 ERR ...   S =   36 Omega = +13.599049754537 eV  lamdba = +91.18 nm &lt;FT&gt; = +19.7704 &lt;K_x&gt; = +0.3681 &lt;K_d&gt; = -6.5395
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0070 dy = +0.0147 dz = +0.0015 |d|^2 = +0.0003 f = +0.0001
 T00 ERR ...            HOMO-0   -&gt; LUMO+8    : 97.8%
 T00 ERR ...
 T00 ERR ...   S =   37 Omega = +13.606935903296 eV  lamdba = +91.13 nm &lt;FT&gt; = +19.3205 &lt;K_x&gt; = +0.4711 &lt;K_d&gt; = -6.1847
 T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0825 dy = +0.2668 dz = +0.0796 |d|^2 = +0.0843 f = +0.0281
 T00 ERR ...
-T00 ERR ...   S =   38 Omega = +13.693115966000 eV  lamdba = +90.56 nm &lt;FT&gt; = +19.4279 &lt;K_x&gt; = +0.6066 &lt;K_d&gt; = -6.3413
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.6668 dy = +0.0795 dz = -0.2459 |d|^2 = +0.5114 f = +0.1716
+T00 ERR ...   S =   38 Omega = +13.693115965999 eV  lamdba = +90.56 nm &lt;FT&gt; = +19.4279 &lt;K_x&gt; = +0.6066 &lt;K_d&gt; = -6.3413
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.6668 dy = -0.0795 dz = +0.2459 |d|^2 = +0.5114 f = +0.1716
 T00 ERR ...            HOMO-3   -&gt; LUMO+3    : 66.3%
 T00 ERR ...
 T00 ERR ...   S =   39 Omega = +13.706534777518 eV  lamdba = +90.47 nm &lt;FT&gt; = +19.7431 &lt;K_x&gt; = +0.4844 &lt;K_d&gt; = -6.5209
@@ -3341,8 +3341,8 @@ <h2>QMMM Calculations<a class="headerlink" href="#QMMM-Calculations" title="Perm
 T00 ERR ...   S =   40 Omega = +13.887476927375 eV  lamdba = +89.29 nm &lt;FT&gt; = +19.3568 &lt;K_x&gt; = +0.2959 &lt;K_d&gt; = -5.7653
 T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0103 dy = -0.2710 dz = -0.1354 |d|^2 = +0.0919 f = +0.0313
 T00 ERR ...
-T00 ERR ...   S =   41 Omega = +13.959330130471 eV  lamdba = +88.83 nm &lt;FT&gt; = +19.8859 &lt;K_x&gt; = +0.2090 &lt;K_d&gt; = -6.1355
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0366 dy = +0.0150 dz = +0.0082 |d|^2 = +0.0016 f = +0.0006
+T00 ERR ...   S =   41 Omega = +13.959330130469 eV  lamdba = +88.83 nm &lt;FT&gt; = +19.8859 &lt;K_x&gt; = +0.2090 &lt;K_d&gt; = -6.1355
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0366 dy = -0.0150 dz = -0.0082 |d|^2 = +0.0016 f = +0.0006
 T00 ERR ...            HOMO-1   -&gt; LUMO+8    : 76.2%
 T00 ERR ...
 T00 ERR ...   S =   42 Omega = +14.137623956323 eV  lamdba = +87.71 nm &lt;FT&gt; = +20.0551 &lt;K_x&gt; = +0.5871 &lt;K_d&gt; = -6.5045
@@ -3357,7 +3357,7 @@ <h2>QMMM Calculations<a class="headerlink" href="#QMMM-Calculations" title="Perm
 T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0423 dy = +1.3762 dz = +0.7543 |d|^2 = +2.4649 f = +0.8712
 T00 ERR ...            HOMO-6   -&gt; LUMO+3    : 60.6%
 T00 ERR ...
-T00 ERR ...   S =   45 Omega = +14.592853690428 eV  lamdba = +84.97 nm &lt;FT&gt; = +20.8169 &lt;K_x&gt; = +0.3343 &lt;K_d&gt; = -6.5583
+T00 ERR ...   S =   45 Omega = +14.592853690429 eV  lamdba = +84.97 nm &lt;FT&gt; = +20.8169 &lt;K_x&gt; = +0.3343 &lt;K_d&gt; = -6.5583
 T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0202 dy = -0.0146 dz = +0.0140 |d|^2 = +0.0008 f = +0.0003
 T00 ERR ...            HOMO-9   -&gt; LUMO+0    : 74.4%
 T00 ERR ...
@@ -3366,7 +3366,7 @@ <h2>QMMM Calculations<a class="headerlink" href="#QMMM-Calculations" title="Perm
 T00 ERR ...            HOMO-2   -&gt; LUMO+6    : 78.2%
 T00 ERR ...
 T00 ERR ...   S =   47 Omega = +14.864091648669 eV  lamdba = +83.42 nm &lt;FT&gt; = +20.7752 &lt;K_x&gt; = +0.6354 &lt;K_d&gt; = -6.5465
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0388 dy = +0.8148 dz = +0.4023 |d|^2 = +0.8273 f = +0.3013
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0388 dy = -0.8148 dz = -0.4023 |d|^2 = +0.8273 f = +0.3013
 T00 ERR ...            HOMO-6   -&gt; LUMO+4    : 54.0%
 T00 ERR ...
 T00 ERR ...   S =   48 Omega = +14.882187874598 eV  lamdba = +83.32 nm &lt;FT&gt; = +20.2671 &lt;K_x&gt; = +0.3229 &lt;K_d&gt; = -5.7077
@@ -3374,7 +3374,7 @@ <h2>QMMM Calculations<a class="headerlink" href="#QMMM-Calculations" title="Perm
 T00 ERR ...            HOMO-2   -&gt; LUMO+7    : 84.5%
 T00 ERR ...
 T00 ERR ...   S =   49 Omega = +14.928613007808 eV  lamdba = +83.06 nm &lt;FT&gt; = +20.9576 &lt;K_x&gt; = +0.4786 &lt;K_d&gt; = -6.5076
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1771 dy = +0.1686 dz = -0.3305 |d|^2 = +0.1690 f = +0.0618
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1771 dy = -0.1686 dz = +0.3305 |d|^2 = +0.1690 f = +0.0618
 T00 ERR ...            HOMO-8   -&gt; LUMO+0    : 53.5%
 T00 ERR ...
 T00 ERR ...   S =   50 Omega = +14.973168211412 eV  lamdba = +82.81 nm &lt;FT&gt; = +20.5399 &lt;K_x&gt; = +0.1903 &lt;K_d&gt; = -5.7571
@@ -3385,13 +3385,13 @@ <h2>QMMM Calculations<a class="headerlink" href="#QMMM-Calculations" title="Perm
 T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1176 dy = -0.3718 dz = -0.1336 |d|^2 = +0.1699 f = +0.0637
 T00 ERR ...
 T00 ERR ...   S =   52 Omega = +15.316311114506 eV  lamdba = +80.96 nm &lt;FT&gt; = +20.9096 &lt;K_x&gt; = +0.3832 &lt;K_d&gt; = -5.9764
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.4515 dy = +0.0009 dz = -0.2445 |d|^2 = +0.2637 f = +0.0989
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.4515 dy = -0.0009 dz = +0.2445 |d|^2 = +0.2637 f = +0.0989
 T00 ERR ...
-T00 ERR ...   S =   53 Omega = +15.407588894004 eV  lamdba = +80.48 nm &lt;FT&gt; = +21.8081 &lt;K_x&gt; = +0.3376 &lt;K_d&gt; = -6.7381
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0135 dy = +0.0022 dz = -0.0533 |d|^2 = +0.0030 f = +0.0011
+T00 ERR ...   S =   53 Omega = +15.407588894005 eV  lamdba = +80.48 nm &lt;FT&gt; = +21.8081 &lt;K_x&gt; = +0.3376 &lt;K_d&gt; = -6.7381
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0135 dy = -0.0022 dz = +0.0533 |d|^2 = +0.0030 f = +0.0011
 T00 ERR ...            HOMO-7   -&gt; LUMO+2    : 64.0%
 T00 ERR ...
-T00 ERR ...   S =   54 Omega = +15.438495104256 eV  lamdba = +80.32 nm &lt;FT&gt; = +21.4750 &lt;K_x&gt; = +0.4081 &lt;K_d&gt; = -6.4445
+T00 ERR ...   S =   54 Omega = +15.438495104255 eV  lamdba = +80.32 nm &lt;FT&gt; = +21.4750 &lt;K_x&gt; = +0.4081 &lt;K_d&gt; = -6.4445
 T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1188 dy = +0.1284 dz = -0.2215 |d|^2 = +0.0797 f = +0.0301
 T00 ERR ...            HOMO-0   -&gt; LUMO+9    : 77.3%
 T00 ERR ...
@@ -3400,11 +3400,11 @@ <h2>QMMM Calculations<a class="headerlink" href="#QMMM-Calculations" title="Perm
 T00 ERR ...            HOMO-3   -&gt; LUMO+6    : 55.5%
 T00 ERR ...
 T00 ERR ...   S =   56 Omega = +15.776849875525 eV  lamdba = +78.60 nm &lt;FT&gt; = +21.5868 &lt;K_x&gt; = +0.1571 &lt;K_d&gt; = -5.9670
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0173 dy = +0.0565 dz = +0.0177 |d|^2 = +0.0038 f = +0.0015
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0173 dy = -0.0565 dz = -0.0177 |d|^2 = +0.0038 f = +0.0015
 T00 ERR ...            HOMO-1   -&gt; LUMO+9    : 65.3%
 T00 ERR ...
 T00 ERR ...   S =   57 Omega = +15.903027841707 eV  lamdba = +77.97 nm &lt;FT&gt; = +21.4759 &lt;K_x&gt; = +0.4101 &lt;K_d&gt; = -5.9829
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1622 dy = +0.0049 dz = -0.0348 |d|^2 = +0.0275 f = +0.0107
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1622 dy = -0.0049 dz = +0.0348 |d|^2 = +0.0275 f = +0.0107
 T00 ERR ...            HOMO-5   -&gt; LUMO+6    : 53.7%
 T00 ERR ...
 T00 ERR ...   S =   58 Omega = +15.928636719951 eV  lamdba = +77.85 nm &lt;FT&gt; = +21.6431 &lt;K_x&gt; = +0.6451 &lt;K_d&gt; = -6.3596
@@ -3414,18 +3414,18 @@ <h2>QMMM Calculations<a class="headerlink" href="#QMMM-Calculations" title="Perm
 T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0397 dy = +0.2694 dz = -0.0638 |d|^2 = +0.0782 f = +0.0310
 T00 ERR ...            HOMO-5   -&gt; LUMO+7    : 59.1%
 T00 ERR ...
-T00 ERR ...   S =   60 Omega = +16.165981716060 eV  lamdba = +76.70 nm &lt;FT&gt; = +21.8232 &lt;K_x&gt; = +0.4076 &lt;K_d&gt; = -6.0649
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0868 dy = +0.2849 dz = +0.2737 |d|^2 = +0.1636 f = +0.0648
+T00 ERR ...   S =   60 Omega = +16.165981716061 eV  lamdba = +76.70 nm &lt;FT&gt; = +21.8232 &lt;K_x&gt; = +0.4076 &lt;K_d&gt; = -6.0649
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0868 dy = -0.2849 dz = -0.2737 |d|^2 = +0.1636 f = +0.0648
 T00 ERR ...
 T00 ERR ...   S =   61 Omega = +16.257142990327 eV  lamdba = +76.27 nm &lt;FT&gt; = +22.1329 &lt;K_x&gt; = +0.9278 &lt;K_d&gt; = -6.8036
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.2305 dy = -0.2933 dz = -0.0407 |d|^2 = +0.1408 f = +0.0561
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.2305 dy = +0.2933 dz = +0.0407 |d|^2 = +0.1408 f = +0.0561
 T00 ERR ...
 T00 ERR ...   S =   62 Omega = +16.284808123869 eV  lamdba = +76.14 nm &lt;FT&gt; = +21.9693 &lt;K_x&gt; = +0.4125 &lt;K_d&gt; = -6.0970
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0901 dy = +0.3885 dz = +0.2262 |d|^2 = +0.2102 f = +0.0839
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0901 dy = -0.3885 dz = -0.2262 |d|^2 = +0.2102 f = +0.0839
 T00 ERR ...            HOMO-3   -&gt; LUMO+7    : 73.5%
 T00 ERR ...
-T00 ERR ...   S =   63 Omega = +16.390720476120 eV  lamdba = +75.65 nm &lt;FT&gt; = +21.9678 &lt;K_x&gt; = +0.4380 &lt;K_d&gt; = -6.0151
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1649 dy = +0.5202 dz = +0.3658 |d|^2 = +0.4316 f = +0.1733
+T00 ERR ...   S =   63 Omega = +16.390720476119 eV  lamdba = +75.65 nm &lt;FT&gt; = +21.9678 &lt;K_x&gt; = +0.4380 &lt;K_d&gt; = -6.0151
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1649 dy = -0.5202 dz = -0.3658 |d|^2 = +0.4316 f = +0.1733
 T00 ERR ...            HOMO-4   -&gt; LUMO+7    : 56.0%
 T00 ERR ...
 T00 ERR ...   S =   64 Omega = +16.713529772271 eV  lamdba = +74.19 nm &lt;FT&gt; = +22.9392 &lt;K_x&gt; = +0.4020 &lt;K_d&gt; = -6.6276
@@ -3436,8 +3436,8 @@ <h2>QMMM Calculations<a class="headerlink" href="#QMMM-Calculations" title="Perm
 T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.8046 dy = +0.1723 dz = -0.3501 |d|^2 = +0.7997 f = +0.3312
 T00 ERR ...            HOMO-6   -&gt; LUMO+6    : 66.4%
 T00 ERR ...
-T00 ERR ...   S =   66 Omega = +16.988094288098 eV  lamdba = +72.99 nm &lt;FT&gt; = +22.8123 &lt;K_x&gt; = +0.4507 &lt;K_d&gt; = -6.2749
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.4239 dy = +0.1363 dz = -0.1748 |d|^2 = +0.2288 f = +0.0952
+T00 ERR ...   S =   66 Omega = +16.988094288097 eV  lamdba = +72.99 nm &lt;FT&gt; = +22.8123 &lt;K_x&gt; = +0.4507 &lt;K_d&gt; = -6.2749
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.4239 dy = -0.1363 dz = +0.1748 |d|^2 = +0.2288 f = +0.0952
 T00 ERR ...
 T00 ERR ...   S =   67 Omega = +17.034095975148 eV  lamdba = +72.80 nm &lt;FT&gt; = +22.8272 &lt;K_x&gt; = +0.3359 &lt;K_d&gt; = -6.1290
 T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0240 dy = -0.0090 dz = -0.0001 |d|^2 = +0.0007 f = +0.0003
@@ -3445,15 +3445,15 @@ <h2>QMMM Calculations<a class="headerlink" href="#QMMM-Calculations" title="Perm
 T00 ERR ...   S =   68 Omega = +17.214715383253 eV  lamdba = +72.03 nm &lt;FT&gt; = +22.9047 &lt;K_x&gt; = +0.4888 &lt;K_d&gt; = -6.1788
 T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1186 dy = -0.0235 dz = -0.0735 |d|^2 = +0.0200 f = +0.0084
 T00 ERR ...
-T00 ERR ...   S =   69 Omega = +17.292747174784 eV  lamdba = +71.71 nm &lt;FT&gt; = +23.5705 &lt;K_x&gt; = +0.2318 &lt;K_d&gt; = -6.5095
+T00 ERR ...   S =   69 Omega = +17.292747174785 eV  lamdba = +71.71 nm &lt;FT&gt; = +23.5705 &lt;K_x&gt; = +0.2318 &lt;K_d&gt; = -6.5095
 T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0638 dy = -0.0274 dz = +0.0478 |d|^2 = +0.0071 f = +0.0030
 T00 ERR ...            HOMO-0   -&gt; LUMO+10   : 93.7%
 T00 ERR ...
 T00 ERR ...   S =   70 Omega = +17.298616204966 eV  lamdba = +71.68 nm &lt;FT&gt; = +23.2613 &lt;K_x&gt; = +0.9645 &lt;K_d&gt; = -6.9272
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.2415 dy = -0.1285 dz = +0.2594 |d|^2 = +0.1421 f = +0.0602
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.2415 dy = +0.1285 dz = -0.2594 |d|^2 = +0.1421 f = +0.0602
 T00 ERR ...
-T00 ERR ...   S =   71 Omega = +17.448991088648 eV  lamdba = +71.06 nm &lt;FT&gt; = +23.2748 &lt;K_x&gt; = +0.3041 &lt;K_d&gt; = -6.1299
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.2163 dy = +0.0414 dz = -0.1116 |d|^2 = +0.0609 f = +0.0261
+T00 ERR ...   S =   71 Omega = +17.448991088647 eV  lamdba = +71.06 nm &lt;FT&gt; = +23.2748 &lt;K_x&gt; = +0.3041 &lt;K_d&gt; = -6.1299
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.2163 dy = -0.0414 dz = +0.1116 |d|^2 = +0.0609 f = +0.0261
 T00 ERR ...
 T00 ERR ...   S =   72 Omega = +17.520647809135 eV  lamdba = +70.77 nm &lt;FT&gt; = +23.0099 &lt;K_x&gt; = +0.5430 &lt;K_d&gt; = -6.0323
 T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.8686 dy = +0.2297 dz = -0.3618 |d|^2 = +0.9382 f = +0.4027
@@ -3465,45 +3465,45 @@ <h2>QMMM Calculations<a class="headerlink" href="#QMMM-Calculations" title="Perm
 T00 ERR ...   S =   74 Omega = +17.836298783158 eV  lamdba = +69.52 nm &lt;FT&gt; = +23.9617 &lt;K_x&gt; = +1.0960 &lt;K_d&gt; = -7.2214
 T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.3664 dy = -0.4047 dz = +0.7235 |d|^2 = +0.8215 f = +0.3590
 T00 ERR ...
-T00 ERR ...   S =   75 Omega = +18.087259572581 eV  lamdba = +68.56 nm &lt;FT&gt; = +23.9242 &lt;K_x&gt; = +1.0949 &lt;K_d&gt; = -6.9318
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.9927 dy = -0.2892 dz = +0.3808 |d|^2 = +1.2140 f = +0.5380
+T00 ERR ...   S =   75 Omega = +18.087259572580 eV  lamdba = +68.56 nm &lt;FT&gt; = +23.9242 &lt;K_x&gt; = +1.0949 &lt;K_d&gt; = -6.9318
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.9927 dy = +0.2892 dz = -0.3808 |d|^2 = +1.2140 f = +0.5380
 T00 ERR ...
-T00 ERR ...   S =   76 Omega = +18.144849492379 eV  lamdba = +68.34 nm &lt;FT&gt; = +24.4378 &lt;K_x&gt; = +0.5461 &lt;K_d&gt; = -6.8390
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0716 dy = -0.6575 dz = -0.3898 |d|^2 = +0.5893 f = +0.2620
+T00 ERR ...   S =   76 Omega = +18.144849492377 eV  lamdba = +68.34 nm &lt;FT&gt; = +24.4378 &lt;K_x&gt; = +0.5461 &lt;K_d&gt; = -6.8390
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0716 dy = +0.6575 dz = +0.3898 |d|^2 = +0.5893 f = +0.2620
 T00 ERR ...            HOMO-4   -&gt; LUMO+8    : 52.4%
 T00 ERR ...
-T00 ERR ...   S =   77 Omega = +18.320320702132 eV  lamdba = +67.68 nm &lt;FT&gt; = +24.2169 &lt;K_x&gt; = +0.5587 &lt;K_d&gt; = -6.4553
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1445 dy = +0.0036 dz = -0.1074 |d|^2 = +0.0324 f = +0.0146
+T00 ERR ...   S =   77 Omega = +18.320320702130 eV  lamdba = +67.68 nm &lt;FT&gt; = +24.2169 &lt;K_x&gt; = +0.5587 &lt;K_d&gt; = -6.4553
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1445 dy = -0.0036 dz = +0.1074 |d|^2 = +0.0324 f = +0.0146
 T00 ERR ...
 T00 ERR ...   S =   78 Omega = +18.362325034038 eV  lamdba = +67.53 nm &lt;FT&gt; = +24.4927 &lt;K_x&gt; = +0.1908 &lt;K_d&gt; = -6.3211
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1537 dy = +0.1104 dz = -0.2310 |d|^2 = +0.0892 f = +0.0401
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1537 dy = -0.1104 dz = +0.2310 |d|^2 = +0.0892 f = +0.0401
 T00 ERR ...            HOMO-0   -&gt; LUMO+11   : 76.3%
 T00 ERR ...
 T00 ERR ...   S =   79 Omega = +18.550409183279 eV  lamdba = +66.84 nm &lt;FT&gt; = +24.2870 &lt;K_x&gt; = +0.6684 &lt;K_d&gt; = -6.4050
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0027 dy = +0.0905 dz = +0.0626 |d|^2 = +0.0121 f = +0.0055
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0027 dy = -0.0905 dz = -0.0626 |d|^2 = +0.0121 f = +0.0055
 T00 ERR ...            HOMO-8   -&gt; LUMO+3    : 60.3%
 T00 ERR ...
-T00 ERR ...   S =   80 Omega = +18.569586899643 eV  lamdba = +66.78 nm &lt;FT&gt; = +24.3662 &lt;K_x&gt; = +0.3965 &lt;K_d&gt; = -6.1930
+T00 ERR ...   S =   80 Omega = +18.569586899642 eV  lamdba = +66.78 nm &lt;FT&gt; = +24.3662 &lt;K_x&gt; = +0.3965 &lt;K_d&gt; = -6.1930
 T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0332 dy = -0.0930 dz = -0.0308 |d|^2 = +0.0107 f = +0.0049
 T00 ERR ...            HOMO-2   -&gt; LUMO+9    : 64.6%
 T00 ERR ...
 T00 ERR ...   S =   81 Omega = +18.612252891393 eV  lamdba = +66.62 nm &lt;FT&gt; = +24.9586 &lt;K_x&gt; = +0.2384 &lt;K_d&gt; = -6.5847
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0034 dy = +0.0018 dz = +0.0064 |d|^2 = +0.0001 f = +0.0000
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0034 dy = -0.0018 dz = -0.0064 |d|^2 = +0.0001 f = +0.0000
 T00 ERR ...            HOMO-1   -&gt; LUMO+11   : 95.4%
 T00 ERR ...
 T00 ERR ...   S =   82 Omega = +18.645266375804 eV  lamdba = +66.50 nm &lt;FT&gt; = +24.2065 &lt;K_x&gt; = +0.3843 &lt;K_d&gt; = -5.9456
 T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0233 dy = +0.1204 dz = +0.0524 |d|^2 = +0.0178 f = +0.0081
 T00 ERR ...            HOMO-9   -&gt; LUMO+3    : 64.9%
 T00 ERR ...
-T00 ERR ...   S =   83 Omega = +18.951259034699 eV  lamdba = +65.43 nm &lt;FT&gt; = +24.8950 &lt;K_x&gt; = +0.3852 &lt;K_d&gt; = -6.3290
+T00 ERR ...   S =   83 Omega = +18.951259034698 eV  lamdba = +65.43 nm &lt;FT&gt; = +24.8950 &lt;K_x&gt; = +0.3852 &lt;K_d&gt; = -6.3290
 T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0364 dy = +0.4663 dz = +0.2319 |d|^2 = +0.2726 f = +0.1266
 T00 ERR ...
-T00 ERR ...   S =   84 Omega = +19.045930752232 eV  lamdba = +65.11 nm &lt;FT&gt; = +24.8021 &lt;K_x&gt; = +0.5401 &lt;K_d&gt; = -6.2964
+T00 ERR ...   S =   84 Omega = +19.045930752231 eV  lamdba = +65.11 nm &lt;FT&gt; = +24.8021 &lt;K_x&gt; = +0.5401 &lt;K_d&gt; = -6.2964
 T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.5850 dy = +0.1094 dz = -0.2473 |d|^2 = +0.4154 f = +0.1938
 T00 ERR ...            HOMO-8   -&gt; LUMO+4    : 61.1%
 T00 ERR ...
-T00 ERR ...   S =   85 Omega = +19.094894470989 eV  lamdba = +64.94 nm &lt;FT&gt; = +24.5918 &lt;K_x&gt; = +0.2337 &lt;K_d&gt; = -5.7306
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0422 dy = -0.4131 dz = -0.2431 |d|^2 = +0.2315 f = +0.1083
+T00 ERR ...   S =   85 Omega = +19.094894470988 eV  lamdba = +64.94 nm &lt;FT&gt; = +24.5918 &lt;K_x&gt; = +0.2337 &lt;K_d&gt; = -5.7306
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0422 dy = +0.4131 dz = +0.2431 |d|^2 = +0.2315 f = +0.1083
 T00 ERR ...            HOMO-7   -&gt; LUMO+5    : 65.1%
 T00 ERR ...
 T00 ERR ...   S =   86 Omega = +19.319493090348 eV  lamdba = +64.18 nm &lt;FT&gt; = +25.6091 &lt;K_x&gt; = +0.7397 &lt;K_d&gt; = -7.0293
@@ -3514,58 +3514,58 @@ <h2>QMMM Calculations<a class="headerlink" href="#QMMM-Calculations" title="Perm
 T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0009 dy = +0.0064 dz = -0.0041 |d|^2 = +0.0001 f = +0.0000
 T00 ERR ...            HOMO-10  -&gt; LUMO+0    : 95.6%
 T00 ERR ...
-T00 ERR ...   S =   88 Omega = +19.410446281934 eV  lamdba = +63.88 nm &lt;FT&gt; = +25.0195 &lt;K_x&gt; = +0.5873 &lt;K_d&gt; = -6.1964
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0245 dy = +0.4296 dz = +0.2052 |d|^2 = +0.2272 f = +0.1081
+T00 ERR ...   S =   88 Omega = +19.410446281933 eV  lamdba = +63.88 nm &lt;FT&gt; = +25.0195 &lt;K_x&gt; = +0.5873 &lt;K_d&gt; = -6.1964
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0245 dy = -0.4296 dz = -0.2052 |d|^2 = +0.2272 f = +0.1081
 T00 ERR ...
-T00 ERR ...   S =   89 Omega = +19.519116513731 eV  lamdba = +63.53 nm &lt;FT&gt; = +25.1591 &lt;K_x&gt; = +0.4968 &lt;K_d&gt; = -6.1367
+T00 ERR ...   S =   89 Omega = +19.519116513732 eV  lamdba = +63.53 nm &lt;FT&gt; = +25.1591 &lt;K_x&gt; = +0.4968 &lt;K_d&gt; = -6.1367
 T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0196 dy = +0.4357 dz = +0.2428 |d|^2 = +0.2491 f = +0.1191
 T00 ERR ...            HOMO-7   -&gt; LUMO+6    : 89.1%
 T00 ERR ...
-T00 ERR ...   S =   90 Omega = +19.715914892808 eV  lamdba = +62.89 nm &lt;FT&gt; = +25.7890 &lt;K_x&gt; = +0.2633 &lt;K_d&gt; = -6.3365
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0232 dy = -0.0088 dz = -0.0155 |d|^2 = +0.0009 f = +0.0004
+T00 ERR ...   S =   90 Omega = +19.715914892807 eV  lamdba = +62.89 nm &lt;FT&gt; = +25.7890 &lt;K_x&gt; = +0.2633 &lt;K_d&gt; = -6.3365
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0232 dy = +0.0088 dz = +0.0155 |d|^2 = +0.0009 f = +0.0004
 T00 ERR ...            HOMO-5   -&gt; LUMO+9    : 88.9%
 T00 ERR ...
 T00 ERR ...   S =   91 Omega = +19.812982932673 eV  lamdba = +62.59 nm &lt;FT&gt; = +25.6717 &lt;K_x&gt; = +0.5817 &lt;K_d&gt; = -6.4404
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.5028 dy = -0.1235 dz = +0.2060 |d|^2 = +0.3105 f = +0.1507
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.5028 dy = +0.1235 dz = -0.2060 |d|^2 = +0.3105 f = +0.1507
 T00 ERR ...
-T00 ERR ...   S =   92 Omega = +19.937306936555 eV  lamdba = +62.19 nm &lt;FT&gt; = +25.9168 &lt;K_x&gt; = +0.1874 &lt;K_d&gt; = -6.1669
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0617 dy = +0.1065 dz = -0.0042 |d|^2 = +0.0152 f = +0.0074
+T00 ERR ...   S =   92 Omega = +19.937306936556 eV  lamdba = +62.19 nm &lt;FT&gt; = +25.9168 &lt;K_x&gt; = +0.1874 &lt;K_d&gt; = -6.1669
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0617 dy = -0.1065 dz = +0.0042 |d|^2 = +0.0152 f = +0.0074
 T00 ERR ...            HOMO-0   -&gt; LUMO+12   : 81.9%
 T00 ERR ...
-T00 ERR ...   S =   93 Omega = +19.973429692380 eV  lamdba = +62.08 nm &lt;FT&gt; = +26.3953 &lt;K_x&gt; = +0.5587 &lt;K_d&gt; = -6.9806
+T00 ERR ...   S =   93 Omega = +19.973429692381 eV  lamdba = +62.08 nm &lt;FT&gt; = +26.3953 &lt;K_x&gt; = +0.5587 &lt;K_d&gt; = -6.9806
 T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.3574 dy = +0.0914 dz = -0.1517 |d|^2 = +0.1591 f = +0.0779
 T00 ERR ...            HOMO-2   -&gt; LUMO+10   : 86.0%
 T00 ERR ...
 T00 ERR ...   S =   94 Omega = +20.070715566547 eV  lamdba = +61.78 nm &lt;FT&gt; = +25.6566 &lt;K_x&gt; = +0.1807 &lt;K_d&gt; = -5.7666
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0714 dy = +0.1117 dz = +0.0969 |d|^2 = +0.0269 f = +0.0132
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0714 dy = -0.1117 dz = -0.0969 |d|^2 = +0.0269 f = +0.0132
 T00 ERR ...
-T00 ERR ...   S =   95 Omega = +20.134450706713 eV  lamdba = +61.59 nm &lt;FT&gt; = +25.8790 &lt;K_x&gt; = +0.4517 &lt;K_d&gt; = -6.1962
+T00 ERR ...   S =   95 Omega = +20.134450706712 eV  lamdba = +61.59 nm &lt;FT&gt; = +25.8790 &lt;K_x&gt; = +0.4517 &lt;K_d&gt; = -6.1962
 T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0129 dy = -0.3427 dz = -0.1842 |d|^2 = +0.1515 f = +0.0747
 T00 ERR ...
 T00 ERR ...   S =   96 Omega = +20.218039740144 eV  lamdba = +61.33 nm &lt;FT&gt; = +26.0618 &lt;K_x&gt; = +0.5037 &lt;K_d&gt; = -6.3475
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1080 dy = +0.0372 dz = -0.0381 |d|^2 = +0.0145 f = +0.0072
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1080 dy = -0.0372 dz = +0.0381 |d|^2 = +0.0145 f = +0.0072
 T00 ERR ...
 T00 ERR ...   S =   97 Omega = +20.515749852788 eV  lamdba = +60.44 nm &lt;FT&gt; = +26.8380 &lt;K_x&gt; = +0.3199 &lt;K_d&gt; = -6.6422
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1120 dy = +0.1115 dz = -0.2191 |d|^2 = +0.0730 f = +0.0367
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1120 dy = -0.1115 dz = +0.2191 |d|^2 = +0.0730 f = +0.0367
 T00 ERR ...            HOMO-1   -&gt; LUMO+13   : 95.2%
 T00 ERR ...
 T00 ERR ...   S =   98 Omega = +20.551625149066 eV  lamdba = +60.34 nm &lt;FT&gt; = +26.5521 &lt;K_x&gt; = +0.6403 &lt;K_d&gt; = -6.6408
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1019 dy = -0.2932 dz = -0.1384 |d|^2 = +0.1155 f = +0.0582
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1019 dy = +0.2932 dz = +0.1384 |d|^2 = +0.1155 f = +0.0582
 T00 ERR ...            HOMO-1   -&gt; LUMO+12   : 53.9%
 T00 ERR ...
-T00 ERR ...   S =   99 Omega = +20.588338335085 eV  lamdba = +60.23 nm &lt;FT&gt; = +26.2491 &lt;K_x&gt; = +0.6873 &lt;K_d&gt; = -6.3481
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0060 dy = +0.6637 dz = +0.3664 |d|^2 = +0.5748 f = +0.2899
+T00 ERR ...   S =   99 Omega = +20.588338335084 eV  lamdba = +60.23 nm &lt;FT&gt; = +26.2491 &lt;K_x&gt; = +0.6873 &lt;K_d&gt; = -6.3481
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0060 dy = -0.6637 dz = -0.3664 |d|^2 = +0.5748 f = +0.2899
 T00 ERR ...
 T00 ERR ...   S =  100 Omega = +20.614077112944 eV  lamdba = +60.15 nm &lt;FT&gt; = +26.5955 &lt;K_x&gt; = +0.2332 &lt;K_d&gt; = -6.2146
 T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0051 dy = +0.1405 dz = +0.1277 |d|^2 = +0.0361 f = +0.0182
 T00 ERR ...            HOMO-0   -&gt; LUMO+13   : 59.9%
 T00 ERR ...
-T00 ERR ... 2023-8-25 5:28:13 BSE calculation took 14.797998158 seconds.
-T00 ERR ... 2023-8-25 5:28:13 GWBSE calculation finished
+T00 ERR ... 2023-9-1 5:26:9 BSE calculation took 15.843731612 seconds.
+T00 ERR ... 2023-9-1 5:26:9 GWBSE calculation finished
 T00 ERR ... Filter overlap not used in first iteration as it needs a reference state
 T00 ERR ... No State found by tracker using last state: s1
-T00 ERR ... 2023-8-25 5:28:13 Evaluating staticregion 1
-T00 ERR ... 2023-8-25 5:28:13 Writing checkpoint to checkpoint_iter_1.hdf5
+T00 ERR ... 2023-9-1 5:26:9 Evaluating staticregion 1
+T00 ERR ... 2023-9-1 5:26:9 Writing checkpoint to checkpoint_iter_1.hdf5
 T00 ERR ... Next State is: s1
 T00 ERR ... Reporting job results
 
diff --git a/xtp-tutorials/QMMM_LAMMPS.ipynb b/xtp-tutorials/QMMM_LAMMPS.ipynb
index a1fcbc7a6..a9576b53d 100644
--- a/xtp-tutorials/QMMM_LAMMPS.ipynb
+++ b/xtp-tutorials/QMMM_LAMMPS.ipynb
@@ -43,10 +43,10 @@
    "execution_count": 1,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2023-08-25T05:25:22.336332Z",
-     "iopub.status.busy": "2023-08-25T05:25:22.335998Z",
-     "iopub.status.idle": "2023-08-25T05:25:22.470686Z",
-     "shell.execute_reply": "2023-08-25T05:25:22.469699Z"
+     "iopub.execute_input": "2023-09-01T05:23:10.003600Z",
+     "iopub.status.busy": "2023-09-01T05:23:10.003246Z",
+     "iopub.status.idle": "2023-09-01T05:23:10.136040Z",
+     "shell.execute_reply": "2023-09-01T05:23:10.135327Z"
     }
    },
    "outputs": [
@@ -60,7 +60,7 @@
       "\r\n",
       "please submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_tools, version 2023-rc.2-dev gitid: 4645704 (compiled Aug 25 2023, 05:20:12)\r\n",
+      "xtp_tools, version 2023-rc.2-dev gitid: 4645704 (compiled Sep  1 2023, 05:18:03)\r\n",
       "\r\n",
       "Runs excitation/charge transport tools\r\n",
       "\r\n",
@@ -116,10 +116,10 @@
    "execution_count": 2,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2023-08-25T05:25:22.475775Z",
-     "iopub.status.busy": "2023-08-25T05:25:22.475151Z",
-     "iopub.status.idle": "2023-08-25T05:25:22.588819Z",
-     "shell.execute_reply": "2023-08-25T05:25:22.587777Z"
+     "iopub.execute_input": "2023-09-01T05:23:10.140462Z",
+     "iopub.status.busy": "2023-09-01T05:23:10.140000Z",
+     "iopub.status.idle": "2023-09-01T05:23:10.252297Z",
+     "shell.execute_reply": "2023-09-01T05:23:10.251477Z"
     }
    },
    "outputs": [],
@@ -140,10 +140,10 @@
    "execution_count": 3,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2023-08-25T05:25:22.593196Z",
-     "iopub.status.busy": "2023-08-25T05:25:22.592753Z",
-     "iopub.status.idle": "2023-08-25T05:25:26.046127Z",
-     "shell.execute_reply": "2023-08-25T05:25:26.045071Z"
+     "iopub.execute_input": "2023-09-01T05:23:10.256446Z",
+     "iopub.status.busy": "2023-09-01T05:23:10.255898Z",
+     "iopub.status.idle": "2023-09-01T05:23:13.461836Z",
+     "shell.execute_reply": "2023-09-01T05:23:13.461037Z"
     }
    },
    "outputs": [],
@@ -172,10 +172,10 @@
    "execution_count": 4,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2023-08-25T05:25:26.051835Z",
-     "iopub.status.busy": "2023-08-25T05:25:26.051402Z",
-     "iopub.status.idle": "2023-08-25T05:25:27.515939Z",
-     "shell.execute_reply": "2023-08-25T05:25:27.515115Z"
+     "iopub.execute_input": "2023-09-01T05:23:13.466067Z",
+     "iopub.status.busy": "2023-09-01T05:23:13.465514Z",
+     "iopub.status.idle": "2023-09-01T05:23:14.877879Z",
+     "shell.execute_reply": "2023-09-01T05:23:14.877149Z"
     }
    },
    "outputs": [
@@ -189,7 +189,7 @@
       "\r\n",
       "please submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_run, version 2023-rc.2-dev gitid: 4645704 (compiled Aug 25 2023, 05:20:12)\r\n",
+      "xtp_run, version 2023-rc.2-dev gitid: 4645704 (compiled Sep  1 2023, 05:18:03)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... mapchecker\r\n",
@@ -232,10 +232,10 @@
    "execution_count": 5,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2023-08-25T05:25:27.520612Z",
-     "iopub.status.busy": "2023-08-25T05:25:27.519988Z",
-     "iopub.status.idle": "2023-08-25T05:25:27.651324Z",
-     "shell.execute_reply": "2023-08-25T05:25:27.650524Z"
+     "iopub.execute_input": "2023-09-01T05:23:14.882220Z",
+     "iopub.status.busy": "2023-09-01T05:23:14.881840Z",
+     "iopub.status.idle": "2023-09-01T05:23:15.010749Z",
+     "shell.execute_reply": "2023-09-01T05:23:15.010048Z"
     }
    },
    "outputs": [
@@ -264,10 +264,10 @@
    "execution_count": 6,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2023-08-25T05:25:27.655576Z",
-     "iopub.status.busy": "2023-08-25T05:25:27.655164Z",
-     "iopub.status.idle": "2023-08-25T05:25:30.212813Z",
-     "shell.execute_reply": "2023-08-25T05:25:30.212022Z"
+     "iopub.execute_input": "2023-09-01T05:23:15.014296Z",
+     "iopub.status.busy": "2023-09-01T05:23:15.013942Z",
+     "iopub.status.idle": "2023-09-01T05:23:17.563986Z",
+     "shell.execute_reply": "2023-09-01T05:23:17.563312Z"
     }
    },
    "outputs": [
@@ -281,7 +281,7 @@
       "\r\n",
       "please submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_run, version 2023-rc.2-dev gitid: 4645704 (compiled Aug 25 2023, 05:20:12)\r\n",
+      "xtp_run, version 2023-rc.2-dev gitid: 4645704 (compiled Sep  1 2023, 05:18:03)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... neighborlist\r\n",
@@ -320,10 +320,10 @@
    "execution_count": 7,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2023-08-25T05:25:30.217332Z",
-     "iopub.status.busy": "2023-08-25T05:25:30.216857Z",
-     "iopub.status.idle": "2023-08-25T05:25:32.343294Z",
-     "shell.execute_reply": "2023-08-25T05:25:32.342485Z"
+     "iopub.execute_input": "2023-09-01T05:23:17.568008Z",
+     "iopub.status.busy": "2023-09-01T05:23:17.567571Z",
+     "iopub.status.idle": "2023-09-01T05:23:21.997537Z",
+     "shell.execute_reply": "2023-09-01T05:23:21.996854Z"
     }
    },
    "outputs": [
@@ -337,7 +337,7 @@
       "\r\n",
       "please submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_run, version 2023-rc.2-dev gitid: 4645704 (compiled Aug 25 2023, 05:20:12)\r\n",
+      "xtp_run, version 2023-rc.2-dev gitid: 4645704 (compiled Sep  1 2023, 05:18:03)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... einternal\r\n",
@@ -372,10 +372,10 @@
    "execution_count": 8,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2023-08-25T05:25:32.347930Z",
-     "iopub.status.busy": "2023-08-25T05:25:32.347562Z",
-     "iopub.status.idle": "2023-08-25T05:25:33.477441Z",
-     "shell.execute_reply": "2023-08-25T05:25:33.476636Z"
+     "iopub.execute_input": "2023-09-01T05:23:22.001771Z",
+     "iopub.status.busy": "2023-09-01T05:23:22.001267Z",
+     "iopub.status.idle": "2023-09-01T05:23:23.123142Z",
+     "shell.execute_reply": "2023-09-01T05:23:23.122440Z"
     }
    },
    "outputs": [
@@ -389,7 +389,7 @@
       "\r\n",
       "please submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_parallel, version 2023-rc.2-dev gitid: 4645704 (compiled Aug 25 2023, 05:20:12)\r\n",
+      "xtp_parallel, version 2023-rc.2-dev gitid: 4645704 (compiled Sep  1 2023, 05:18:03)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... qmmm\r\n",
@@ -449,10 +449,10 @@
    "execution_count": 9,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2023-08-25T05:25:33.482192Z",
-     "iopub.status.busy": "2023-08-25T05:25:33.481597Z",
-     "iopub.status.idle": "2023-08-25T05:25:34.060412Z",
-     "shell.execute_reply": "2023-08-25T05:25:34.059377Z"
+     "iopub.execute_input": "2023-09-01T05:23:23.128589Z",
+     "iopub.status.busy": "2023-09-01T05:23:23.127035Z",
+     "iopub.status.idle": "2023-09-01T05:23:23.697726Z",
+     "shell.execute_reply": "2023-09-01T05:23:23.696946Z"
     }
    },
    "outputs": [],
@@ -476,10 +476,10 @@
    "execution_count": 10,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2023-08-25T05:25:34.064857Z",
-     "iopub.status.busy": "2023-08-25T05:25:34.064316Z",
-     "iopub.status.idle": "2023-08-25T05:25:38.633375Z",
-     "shell.execute_reply": "2023-08-25T05:25:38.632579Z"
+     "iopub.execute_input": "2023-09-01T05:23:23.702235Z",
+     "iopub.status.busy": "2023-09-01T05:23:23.701806Z",
+     "iopub.status.idle": "2023-09-01T05:23:30.540820Z",
+     "shell.execute_reply": "2023-09-01T05:23:30.540101Z"
     }
    },
    "outputs": [
@@ -493,7 +493,7 @@
       "\r\n",
       "please submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_parallel, version 2023-rc.2-dev gitid: 4645704 (compiled Aug 25 2023, 05:20:12)\r\n",
+      "xtp_parallel, version 2023-rc.2-dev gitid: 4645704 (compiled Sep  1 2023, 05:18:03)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... qmmm\r\n",
@@ -516,18 +516,18 @@
       "T00 ERR ...  Regions created\r\n",
       "T00 ERR ... Id: 0 type: polarregion size: 2 charge[e]= -2.77556e-16\r\n",
       "T00 ERR ... Id: 1 type: staticregion size: 81 charge[e]= -1.78191e-14\r\n",
-      "T00 ERR ... 2023-8-25 5:25:35 Writing jobtopology to MMMM/frame_10000/job_0_thiophene_0:n/regions.pdb\r\n",
-      "T00 ERR ... 2023-8-25 5:25:35 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n",
-      "T00 ERR ... 2023-8-25 5:25:35 --Inter Region SCF Iteration 1 of 1\r\n",
-      "T00 ERR ... 2023-8-25 5:25:35 Evaluating polarregion 0\r\n",
-      "T00 ERR ... 2023-8-25 5:25:35 Evaluating interaction between polarregion 0 and staticregion 1\r\n",
-      "T00 ERR ... 2023-8-25 5:25:35 Starting Solving for classical polarization with 54 degrees of freedom.\r\n",
-      "T00 ERR ... 2023-8-25 5:25:35 CG: #iterations: 6, estimated error: 1.81713e-05\r\n",
+      "T00 ERR ... 2023-9-1 5:23:25 Writing jobtopology to MMMM/frame_10000/job_0_thiophene_0:n/regions.pdb\r\n",
+      "T00 ERR ... 2023-9-1 5:23:25 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n",
+      "T00 ERR ... 2023-9-1 5:23:25 --Inter Region SCF Iteration 1 of 1\r\n",
+      "T00 ERR ... 2023-9-1 5:23:25 Evaluating polarregion 0\r\n",
+      "T00 ERR ... 2023-9-1 5:23:25 Evaluating interaction between polarregion 0 and staticregion 1\r\n",
+      "T00 ERR ... 2023-9-1 5:23:25 Starting Solving for classical polarization with 54 degrees of freedom.\r\n",
+      "T00 ERR ... 2023-9-1 5:23:25 CG: #iterations: 6, estimated error: 1.81713e-05\r\n",
       "T00 ERR ...   Total static energy [hrt]= -0.004971088488\r\n",
       "T00 ERR ...   Total polar energy [hrt]= -0.0007676658977\r\n",
       "T00 ERR ...  Total energy [hrt]= -0.005738754386\r\n",
-      "T00 ERR ... 2023-8-25 5:25:35 Evaluating staticregion 1\r\n",
-      "T00 ERR ... 2023-8-25 5:25:35 Writing checkpoint to checkpoint_iter_1.hdf5\r\n",
+      "T00 ERR ... 2023-9-1 5:23:25 Evaluating staticregion 1\r\n",
+      "T00 ERR ... 2023-9-1 5:23:25 Writing checkpoint to checkpoint_iter_1.hdf5\r\n",
       "T00 ERR ... Reporting job results\r\n",
       "\r\n",
       "T00 ERR ... Requesting next job\r\n",
@@ -535,18 +535,18 @@
       "T00 ERR ...  Regions created\r\n",
       "T00 ERR ... Id: 0 type: polarregion size: 2 charge[e]= -1\r\n",
       "T00 ERR ... Id: 1 type: staticregion size: 81 charge[e]= -1.781907955e-14\r\n",
-      "T00 ERR ... 2023-8-25 5:25:35 Writing jobtopology to MMMM/frame_10000/job_1_thiophene_0:e/regions.pdb\r\n",
-      "T00 ERR ... 2023-8-25 5:25:35 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n",
-      "T00 ERR ... 2023-8-25 5:25:35 --Inter Region SCF Iteration 1 of 1\r\n",
-      "T00 ERR ... 2023-8-25 5:25:35 Evaluating polarregion 0\r\n",
-      "T00 ERR ... 2023-8-25 5:25:35 Evaluating interaction between polarregion 0 and staticregion 1\r\n",
-      "T00 ERR ... 2023-8-25 5:25:35 Starting Solving for classical polarization with 54 degrees of freedom.\r\n",
-      "T00 ERR ... 2023-8-25 5:25:35 CG: #iterations: 7, estimated error: 2.932571714e-05\r\n",
+      "T00 ERR ... 2023-9-1 5:23:25 Writing jobtopology to MMMM/frame_10000/job_1_thiophene_0:e/regions.pdb\r\n",
+      "T00 ERR ... 2023-9-1 5:23:25 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n",
+      "T00 ERR ... 2023-9-1 5:23:25 --Inter Region SCF Iteration 1 of 1\r\n",
+      "T00 ERR ... 2023-9-1 5:23:25 Evaluating polarregion 0\r\n",
+      "T00 ERR ... 2023-9-1 5:23:25 Evaluating interaction between polarregion 0 and staticregion 1\r\n",
+      "T00 ERR ... 2023-9-1 5:23:25 Starting Solving for classical polarization with 54 degrees of freedom.\r\n",
+      "T00 ERR ... 2023-9-1 5:23:25 CG: #iterations: 7, estimated error: 2.932571714e-05\r\n",
       "T00 ERR ...   Total static energy [hrt]= -0.003915405303\r\n",
       "T00 ERR ...   Total polar energy [hrt]= -0.006268779815\r\n",
       "T00 ERR ...  Total energy [hrt]= -0.01018418512\r\n",
-      "T00 ERR ... 2023-8-25 5:25:35 Evaluating staticregion 1\r\n",
-      "T00 ERR ... 2023-8-25 5:25:35 Writing checkpoint to checkpoint_iter_1.hdf5\r\n",
+      "T00 ERR ... 2023-9-1 5:23:25 Evaluating staticregion 1\r\n",
+      "T00 ERR ... 2023-9-1 5:23:25 Writing checkpoint to checkpoint_iter_1.hdf5\r\n",
       "T00 ERR ... Reporting job results\r\n",
       "\r\n",
       "T00 ERR ... Requesting next job\r\n",
@@ -554,18 +554,18 @@
       "T00 ERR ...  Regions created\r\n",
       "T00 ERR ... Id: 0 type: polarregion size: 2 charge[e]= 1\r\n",
       "T00 ERR ... Id: 1 type: staticregion size: 81 charge[e]= -1.781907955e-14\r\n",
-      "T00 ERR ... 2023-8-25 5:25:35 Writing jobtopology to MMMM/frame_10000/job_2_thiophene_0:h/regions.pdb\r\n",
-      "T00 ERR ... 2023-8-25 5:25:35 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n",
-      "T00 ERR ... 2023-8-25 5:25:35 --Inter Region SCF Iteration 1 of 1\r\n",
-      "T00 ERR ... 2023-8-25 5:25:35 Evaluating polarregion 0\r\n",
-      "T00 ERR ... 2023-8-25 5:25:35 Evaluating interaction between polarregion 0 and staticregion 1\r\n",
-      "T00 ERR ... 2023-8-25 5:25:35 Starting Solving for classical polarization with 54 degrees of freedom.\r\n",
-      "T00 ERR ... 2023-8-25 5:25:35 CG: #iterations: 7, estimated error: 2.093123816e-05\r\n",
+      "T00 ERR ... 2023-9-1 5:23:25 Writing jobtopology to MMMM/frame_10000/job_2_thiophene_0:h/regions.pdb\r\n",
+      "T00 ERR ... 2023-9-1 5:23:25 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n",
+      "T00 ERR ... 2023-9-1 5:23:25 --Inter Region SCF Iteration 1 of 1\r\n",
+      "T00 ERR ... 2023-9-1 5:23:25 Evaluating polarregion 0\r\n",
+      "T00 ERR ... 2023-9-1 5:23:25 Evaluating interaction between polarregion 0 and staticregion 1\r\n",
+      "T00 ERR ... 2023-9-1 5:23:25 Starting Solving for classical polarization with 54 degrees of freedom.\r\n",
+      "T00 ERR ... 2023-9-1 5:23:25 CG: #iterations: 7, estimated error: 2.093123816e-05\r\n",
       "T00 ERR ...   Total static energy [hrt]= -0.005431444746\r\n",
       "T00 ERR ...   Total polar energy [hrt]= -0.004771992159\r\n",
       "T00 ERR ...  Total energy [hrt]= -0.01020343691\r\n",
-      "T00 ERR ... 2023-8-25 5:25:35 Evaluating staticregion 1\r\n",
-      "T00 ERR ... 2023-8-25 5:25:35 Writing checkpoint to checkpoint_iter_1.hdf5\r\n",
+      "T00 ERR ... 2023-9-1 5:23:25 Evaluating staticregion 1\r\n",
+      "T00 ERR ... 2023-9-1 5:23:25 Writing checkpoint to checkpoint_iter_1.hdf5\r\n",
       "T00 ERR ... Reporting job results\r\n",
       "\r\n",
       "T00 ERR ... Requesting next job\r\n",
@@ -573,18 +573,18 @@
       "T00 ERR ...  Regions created\r\n",
       "T00 ERR ... Id: 0 type: polarregion size: 2 charge[e]= -2.775557562e-16\r\n",
       "T00 ERR ... Id: 1 type: staticregion size: 77 charge[e]= -1.693090113e-14\r\n",
-      "T00 ERR ... 2023-8-25 5:25:35 Writing jobtopology to MMMM/frame_10000/job_3_thiophene_1:n/regions.pdb\r\n",
-      "T00 ERR ... 2023-8-25 5:25:35 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n",
-      "T00 ERR ... 2023-8-25 5:25:35 --Inter Region SCF Iteration 1 of 1\r\n",
-      "T00 ERR ... 2023-8-25 5:25:35 Evaluating polarregion 0\r\n",
-      "T00 ERR ... 2023-8-25 5:25:35 Evaluating interaction between polarregion 0 and staticregion 1\r\n",
-      "T00 ERR ... 2023-8-25 5:25:35 Starting Solving for classical polarization with 54 degrees of freedom.\r\n",
-      "T00 ERR ... 2023-8-25 5:25:35 CG: #iterations: 5, estimated error: 3.321625188e-05\r\n",
+      "T00 ERR ... 2023-9-1 5:23:25 Writing jobtopology to MMMM/frame_10000/job_3_thiophene_1:n/regions.pdb\r\n",
+      "T00 ERR ... 2023-9-1 5:23:25 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n",
+      "T00 ERR ... 2023-9-1 5:23:25 --Inter Region SCF Iteration 1 of 1\r\n",
+      "T00 ERR ... 2023-9-1 5:23:25 Evaluating polarregion 0\r\n",
+      "T00 ERR ... 2023-9-1 5:23:25 Evaluating interaction between polarregion 0 and staticregion 1\r\n",
+      "T00 ERR ... 2023-9-1 5:23:25 Starting Solving for classical polarization with 54 degrees of freedom.\r\n",
+      "T00 ERR ... 2023-9-1 5:23:25 CG: #iterations: 5, estimated error: 3.321625188e-05\r\n",
       "T00 ERR ...   Total static energy [hrt]= -0.003424359186\r\n",
       "T00 ERR ...   Total polar energy [hrt]= -0.0005740411819\r\n",
       "T00 ERR ...  Total energy [hrt]= -0.003998400368\r\n",
-      "T00 ERR ... 2023-8-25 5:25:35 Evaluating staticregion 1\r\n",
-      "T00 ERR ... 2023-8-25 5:25:35 Writing checkpoint to checkpoint_iter_1.hdf5\r\n",
+      "T00 ERR ... 2023-9-1 5:23:25 Evaluating staticregion 1\r\n",
+      "T00 ERR ... 2023-9-1 5:23:25 Writing checkpoint to checkpoint_iter_1.hdf5\r\n",
       "T00 ERR ... Reporting job results\r\n",
       "\r\n",
       "T00 ERR ... Requesting next job\r\n",
@@ -599,7 +599,7 @@
       "\r\n",
       "please submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_parallel, version 2023-rc.2-dev gitid: 4645704 (compiled Aug 25 2023, 05:20:12)\r\n",
+      "xtp_parallel, version 2023-rc.2-dev gitid: 4645704 (compiled Sep  1 2023, 05:18:03)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... qmmm\r\n",
@@ -641,10 +641,10 @@
    "execution_count": 11,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2023-08-25T05:25:38.638164Z",
-     "iopub.status.busy": "2023-08-25T05:25:38.637557Z",
-     "iopub.status.idle": "2023-08-25T05:25:40.296231Z",
-     "shell.execute_reply": "2023-08-25T05:25:40.295450Z"
+     "iopub.execute_input": "2023-09-01T05:23:30.544704Z",
+     "iopub.status.busy": "2023-09-01T05:23:30.544271Z",
+     "iopub.status.idle": "2023-09-01T05:23:32.210181Z",
+     "shell.execute_reply": "2023-09-01T05:23:32.209490Z"
     }
    },
    "outputs": [
@@ -658,7 +658,7 @@
       "\r\n",
       "please submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_run, version 2023-rc.2-dev gitid: 4645704 (compiled Aug 25 2023, 05:20:12)\r\n",
+      "xtp_run, version 2023-rc.2-dev gitid: 4645704 (compiled Sep  1 2023, 05:18:03)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... eanalyze\r\n",
@@ -696,10 +696,10 @@
    "execution_count": 12,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2023-08-25T05:25:40.301066Z",
-     "iopub.status.busy": "2023-08-25T05:25:40.300472Z",
-     "iopub.status.idle": "2023-08-25T05:25:40.414993Z",
-     "shell.execute_reply": "2023-08-25T05:25:40.414200Z"
+     "iopub.execute_input": "2023-09-01T05:23:32.213765Z",
+     "iopub.status.busy": "2023-09-01T05:23:32.213558Z",
+     "iopub.status.idle": "2023-09-01T05:23:32.324807Z",
+     "shell.execute_reply": "2023-09-01T05:23:32.324104Z"
     }
    },
    "outputs": [
@@ -733,10 +733,10 @@
    "execution_count": 13,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2023-08-25T05:25:40.419393Z",
-     "iopub.status.busy": "2023-08-25T05:25:40.418842Z",
-     "iopub.status.idle": "2023-08-25T05:25:40.534466Z",
-     "shell.execute_reply": "2023-08-25T05:25:40.533655Z"
+     "iopub.execute_input": "2023-09-01T05:23:32.328985Z",
+     "iopub.status.busy": "2023-09-01T05:23:32.328451Z",
+     "iopub.status.idle": "2023-09-01T05:23:32.440537Z",
+     "shell.execute_reply": "2023-09-01T05:23:32.439842Z"
     }
    },
    "outputs": [
@@ -786,10 +786,10 @@
    "execution_count": 14,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2023-08-25T05:25:40.539374Z",
-     "iopub.status.busy": "2023-08-25T05:25:40.538980Z",
-     "iopub.status.idle": "2023-08-25T05:25:41.889768Z",
-     "shell.execute_reply": "2023-08-25T05:25:41.888744Z"
+     "iopub.execute_input": "2023-09-01T05:23:32.444809Z",
+     "iopub.status.busy": "2023-09-01T05:23:32.444442Z",
+     "iopub.status.idle": "2023-09-01T05:23:33.768492Z",
+     "shell.execute_reply": "2023-09-01T05:23:33.767717Z"
     }
    },
    "outputs": [
@@ -803,7 +803,7 @@
       "\r\n",
       "please submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_parallel, version 2023-rc.2-dev gitid: 4645704 (compiled Aug 25 2023, 05:20:12)\r\n",
+      "xtp_parallel, version 2023-rc.2-dev gitid: 4645704 (compiled Sep  1 2023, 05:18:03)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... eqm\r\n",
@@ -848,10 +848,10 @@
    "execution_count": 15,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2023-08-25T05:25:41.894116Z",
-     "iopub.status.busy": "2023-08-25T05:25:41.893637Z",
-     "iopub.status.idle": "2023-08-25T05:26:22.484888Z",
-     "shell.execute_reply": "2023-08-25T05:26:22.484095Z"
+     "iopub.execute_input": "2023-09-01T05:23:33.772437Z",
+     "iopub.status.busy": "2023-09-01T05:23:33.771978Z",
+     "iopub.status.idle": "2023-09-01T05:24:14.962048Z",
+     "shell.execute_reply": "2023-09-01T05:24:14.961319Z"
     }
    },
    "outputs": [
@@ -865,7 +865,7 @@
       "\r\n",
       "please submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_parallel, version 2023-rc.2-dev gitid: 4645704 (compiled Aug 25 2023, 05:20:12)\r\n",
+      "xtp_parallel, version 2023-rc.2-dev gitid: 4645704 (compiled Sep  1 2023, 05:18:03)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... eqm\r\n",
@@ -885,7 +885,7 @@
       "T00 ERR ... Requesting next job\r\n",
       "T00 ERR ... Assign jobs from stack\r\n",
       "T00 ERR ... Next job: ID = 0=> [ 0%] \r\n",
-      "T00 ERR ... 2023-8-25 5:25:42 Evaluating site 0\r\n",
+      "T00 ERR ... 2023-9-1 5:23:34 Evaluating site 0\r\n",
       "T00 ERR ... Running DFTadding at \r\n",
       " position\r\n",
       "adding at \r\n",
@@ -896,9 +896,9 @@
       "T00 ERR ... Running GWBSE\r\n",
       "T00 ERR ... Running ESPFIT\r\n",
       "T00 ERR ... ===== Running on 4 threads ===== \r\n",
-      "T00 ERR ... 2023-8-25 5:25:59 Calculated Densities at Numerical Grid, Number of electrons is 6.77704e-08\r\n",
-      "T00 ERR ... 2023-8-25 5:25:59 Calculating ESP at CHELPG grid points\r\n",
-      "T00 ERR ... 2023-8-25 5:26:2 Netcharge constrained to 0\r\n",
+      "T00 ERR ... 2023-9-1 5:23:51 Calculated Densities at Numerical Grid, Number of electrons is 6.77704e-08\r\n",
+      "T00 ERR ... 2023-9-1 5:23:51 Calculating ESP at CHELPG grid points\r\n",
+      "T00 ERR ... 2023-9-1 5:23:54 Netcharge constrained to 0\r\n",
       "T00 ERR ...  Sum of fitted charges: -9.92262e-16\r\n",
       "T00 ERR ...  RMSE of fit:  0.00257031\r\n",
       "T00 ERR ...  RRMSE of fit: 0.23994\r\n",
@@ -907,13 +907,13 @@
       "T00 ERR ... El Dipole from exact qm density [e*bohr]:\r\n",
       "\t\t dx = -0.7024 dy = +0.1605 dz = -0.2943 |d|^2 = +0.6057\r\n",
       "T00 ERR ... Written charges to MP_FILES/frame_10000/n2s1/thiophene_0_n2s1.mps\r\n",
-      "T00 ERR ... 2023-8-25 5:26:2 Finished evaluating site 0\r\n",
+      "T00 ERR ... 2023-9-1 5:23:54 Finished evaluating site 0\r\n",
       "T00 ERR ... Saving data to molecule_0.orb\r\n",
       "T00 ERR ... Reporting job results\r\n",
       "\r\n",
       "T00 ERR ... Requesting next job\r\n",
       "T00 ERR ... Next job: ID = 1\r\n",
-      "T00 ERR ... 2023-8-25 5:26:2 Evaluating site 1\r\n",
+      "T00 ERR ... 2023-9-1 5:23:54 Evaluating site 1\r\n",
       "T00 ERR ... Running DFTadding at \r\n",
       " position\r\n",
       "adding at \r\n",
@@ -924,10 +924,10 @@
       "T00 ERR ... Running GWBSE\r\n",
       "T00 ERR ... Running ESPFIT\r\n",
       "T00 ERR ... ===== Running on 4 threads ===== \r\n",
-      "T00 ERR ... 2023-8-25 5:26:19 Calculated Densities at Numerical Grid, Number of electrons is -2.77407e-08\r\n",
-      "T00 ERR ... 2023-8-25 5:26:19 Calculating ESP at CHELPG grid points\r\n",
-      "T00 ERR ... 2023-8-25 5:26:22 Netcharge constrained to 0\r\n",
-      "T00 ERR ...  Sum of fitted charges: 7.00828e-16\r\n",
+      "T00 ERR ... 2023-9-1 5:24:11 Calculated Densities at Numerical Grid, Number of electrons is -2.77407e-08\r\n",
+      "T00 ERR ... 2023-9-1 5:24:11 Calculating ESP at CHELPG grid points\r\n",
+      "T00 ERR ... 2023-9-1 5:24:14 Netcharge constrained to 0\r\n",
+      "T00 ERR ...  Sum of fitted charges: 6.8695e-16\r\n",
       "T00 ERR ...  RMSE of fit:  0.00254811\r\n",
       "T00 ERR ...  RRMSE of fit: 0.238125\r\n",
       "T00 ERR ... El Dipole from fitted charges [e*bohr]:\r\n",
@@ -935,7 +935,7 @@
       "T00 ERR ... El Dipole from exact qm density [e*bohr]:\r\n",
       "\t\t dx = +0.1975 dy = +0.7157 dz = -0.2336 |d|^2 = +0.6057\r\n",
       "T00 ERR ... Written charges to MP_FILES/frame_10000/n2s1/thiophene_1_n2s1.mps\r\n",
-      "T00 ERR ... 2023-8-25 5:26:22 Finished evaluating site 1\r\n",
+      "T00 ERR ... 2023-9-1 5:24:14 Finished evaluating site 1\r\n",
       "T00 ERR ... Saving data to molecule_1.orb\r\n",
       "T00 ERR ... Reporting job results\r\n",
       "\r\n",
@@ -986,10 +986,10 @@
    "execution_count": 16,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2023-08-25T05:26:22.490479Z",
-     "iopub.status.busy": "2023-08-25T05:26:22.489878Z",
-     "iopub.status.idle": "2023-08-25T05:26:24.814400Z",
-     "shell.execute_reply": "2023-08-25T05:26:24.813579Z"
+     "iopub.execute_input": "2023-09-01T05:24:14.966654Z",
+     "iopub.status.busy": "2023-09-01T05:24:14.966078Z",
+     "iopub.status.idle": "2023-09-01T05:24:17.331213Z",
+     "shell.execute_reply": "2023-09-01T05:24:17.330500Z"
     }
    },
    "outputs": [
@@ -1003,7 +1003,7 @@
       "\r\n",
       "please submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_parallel, version 2023-rc.2-dev gitid: 4645704 (compiled Aug 25 2023, 05:20:12)\r\n",
+      "xtp_parallel, version 2023-rc.2-dev gitid: 4645704 (compiled Sep  1 2023, 05:18:03)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... iqm\r\n",
@@ -1039,10 +1039,10 @@
    "execution_count": 17,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2023-08-25T05:26:24.818503Z",
-     "iopub.status.busy": "2023-08-25T05:26:24.818140Z",
-     "iopub.status.idle": "2023-08-25T05:26:25.294169Z",
-     "shell.execute_reply": "2023-08-25T05:26:25.293116Z"
+     "iopub.execute_input": "2023-09-01T05:24:17.335819Z",
+     "iopub.status.busy": "2023-09-01T05:24:17.335607Z",
+     "iopub.status.idle": "2023-09-01T05:24:17.770215Z",
+     "shell.execute_reply": "2023-09-01T05:24:17.769415Z"
     }
    },
    "outputs": [],
@@ -1063,10 +1063,10 @@
    "execution_count": 18,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2023-08-25T05:26:25.299351Z",
-     "iopub.status.busy": "2023-08-25T05:26:25.298988Z",
-     "iopub.status.idle": "2023-08-25T05:27:16.704439Z",
-     "shell.execute_reply": "2023-08-25T05:27:16.703657Z"
+     "iopub.execute_input": "2023-09-01T05:24:17.775147Z",
+     "iopub.status.busy": "2023-09-01T05:24:17.773822Z",
+     "iopub.status.idle": "2023-09-01T05:25:09.534922Z",
+     "shell.execute_reply": "2023-09-01T05:25:09.534221Z"
     }
    },
    "outputs": [
@@ -1080,7 +1080,7 @@
       "\r\n",
       "please submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_parallel, version 2023-rc.2-dev gitid: 4645704 (compiled Aug 25 2023, 05:20:12)\r\n",
+      "xtp_parallel, version 2023-rc.2-dev gitid: 4645704 (compiled Sep  1 2023, 05:18:03)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... iqm\r\n",
@@ -1100,7 +1100,7 @@
       "T00 ERR ... Requesting next job\r\n",
       "T00 ERR ... Assign jobs from stack\r\n",
       "T00 ERR ... Next job: ID = 0=> [ 0%] \r\n",
-      "T00 ERR ... 2023-8-25 5:26:34 Evaluating pair 0 [0:1] out of 90067\r\n",
+      "T00 ERR ... 2023-9-1 5:24:26 Evaluating pair 0 [0:1] out of 90067\r\n",
       "T00 ERR ... Running DFTadding at \r\n",
       " position\r\n",
       "adding at \r\n",
@@ -1113,7 +1113,7 @@
       "T00 ERR ... Done with electronic couplings\r\n",
       "T00 ERR ... Running GWBSE\r\n",
       "T00 ERR ... Running BSECoupling\r\n",
-      "T00 ERR ... 2023-8-25 5:27:7 Finished evaluating pair 0:1\r\n",
+      "T00 ERR ... 2023-9-1 5:25:0 Finished evaluating pair 0:1\r\n",
       "T00 ERR ... Orb file is not saved according to options \r\n",
       "T00 ERR ... Reporting job results\r\n",
       "\r\n",
@@ -1142,10 +1142,10 @@
    "execution_count": 19,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2023-08-25T05:27:16.708374Z",
-     "iopub.status.busy": "2023-08-25T05:27:16.708030Z",
-     "iopub.status.idle": "2023-08-25T05:27:20.562232Z",
-     "shell.execute_reply": "2023-08-25T05:27:20.561433Z"
+     "iopub.execute_input": "2023-09-01T05:25:09.539095Z",
+     "iopub.status.busy": "2023-09-01T05:25:09.538520Z",
+     "iopub.status.idle": "2023-09-01T05:25:15.716652Z",
+     "shell.execute_reply": "2023-09-01T05:25:15.715918Z"
     }
    },
    "outputs": [
@@ -1159,7 +1159,7 @@
       "\r\n",
       "please submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_parallel, version 2023-rc.2-dev gitid: 4645704 (compiled Aug 25 2023, 05:20:12)\r\n",
+      "xtp_parallel, version 2023-rc.2-dev gitid: 4645704 (compiled Sep  1 2023, 05:18:03)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... iqm\r\n",
@@ -1197,10 +1197,10 @@
    "execution_count": 20,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2023-08-25T05:27:20.566481Z",
-     "iopub.status.busy": "2023-08-25T05:27:20.566118Z",
-     "iopub.status.idle": "2023-08-25T05:27:20.678668Z",
-     "shell.execute_reply": "2023-08-25T05:27:20.677849Z"
+     "iopub.execute_input": "2023-09-01T05:25:15.721343Z",
+     "iopub.status.busy": "2023-09-01T05:25:15.720810Z",
+     "iopub.status.idle": "2023-09-01T05:25:15.833740Z",
+     "shell.execute_reply": "2023-09-01T05:25:15.832994Z"
     }
    },
    "outputs": [
@@ -1270,10 +1270,10 @@
    "execution_count": 21,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2023-08-25T05:27:20.683179Z",
-     "iopub.status.busy": "2023-08-25T05:27:20.682934Z",
-     "iopub.status.idle": "2023-08-25T05:27:20.796338Z",
-     "shell.execute_reply": "2023-08-25T05:27:20.795562Z"
+     "iopub.execute_input": "2023-09-01T05:25:15.837882Z",
+     "iopub.status.busy": "2023-09-01T05:25:15.837349Z",
+     "iopub.status.idle": "2023-09-01T05:25:15.949207Z",
+     "shell.execute_reply": "2023-09-01T05:25:15.948490Z"
     }
    },
    "outputs": [
@@ -1325,10 +1325,10 @@
    "execution_count": 22,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2023-08-25T05:27:20.801229Z",
-     "iopub.status.busy": "2023-08-25T05:27:20.800901Z",
-     "iopub.status.idle": "2023-08-25T05:28:13.667601Z",
-     "shell.execute_reply": "2023-08-25T05:28:13.666835Z"
+     "iopub.execute_input": "2023-09-01T05:25:15.953246Z",
+     "iopub.status.busy": "2023-09-01T05:25:15.952946Z",
+     "iopub.status.idle": "2023-09-01T05:26:09.327915Z",
+     "shell.execute_reply": "2023-09-01T05:26:09.327212Z"
     }
    },
    "outputs": [
@@ -1342,7 +1342,7 @@
       "\r\n",
       "please submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_parallel, version 2023-rc.2-dev gitid: 4645704 (compiled Aug 25 2023, 05:20:12)\r\n",
+      "xtp_parallel, version 2023-rc.2-dev gitid: 4645704 (compiled Sep  1 2023, 05:18:03)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... qmmm\r\n",
@@ -1367,14 +1367,14 @@
       "T00 ERR ...  Regions created\r\n",
       "T00 ERR ... Id: 0 type: qmregion size: 1 charge[e]= 0\r\n",
       "T00 ERR ... Id: 1 type: staticregion size: 0 charge[e]= 0\r\n",
-      "T00 ERR ... 2023-8-25 5:27:21 Writing jobtopology to QMMM/frame_10000/job_0_vacuum/regions.pdb\r\n",
-      "T00 ERR ... 2023-8-25 5:27:21 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n",
-      "T00 ERR ... 2023-8-25 5:27:21 --Inter Region SCF Iteration 1 of 1\r\n",
-      "T00 ERR ... 2023-8-25 5:27:21 Evaluating qmregion 0\r\n",
-      "T00 ERR ... 2023-8-25 5:27:21 Evaluating interaction between qmregion 0 and staticregion 1\r\n",
+      "T00 ERR ... 2023-9-1 5:25:16 Writing jobtopology to QMMM/frame_10000/job_0_vacuum/regions.pdb\r\n",
+      "T00 ERR ... 2023-9-1 5:25:16 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n",
+      "T00 ERR ... 2023-9-1 5:25:16 --Inter Region SCF Iteration 1 of 1\r\n",
+      "T00 ERR ... 2023-9-1 5:25:16 Evaluating qmregion 0\r\n",
+      "T00 ERR ... 2023-9-1 5:25:16 Evaluating interaction between qmregion 0 and staticregion 1\r\n",
       "T00 ERR ... Running DFT calculation\r\n",
-      "T00 ERR ... 2023-8-25 5:27:21 Using 4 threads\r\n",
-      "T00 ERR ... 2023-8-25 5:27:21 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2023-9-1 5:25:16 Using 4 threads\r\n",
+      "T00 ERR ... 2023-9-1 5:25:16 Using native Eigen implementation, no BLAS overload \r\n",
       "T00 ERR ...  Molecule Coordinates [A] \r\n",
       "T00 ERR ...   C   +7.2498 +5.9987 +6.9816\r\n",
       "T00 ERR ...   C   +8.3941 +5.2905 +7.2231\r\n",
@@ -1385,12 +1385,12 @@
       "T00 ERR ...   H   +8.6517 +4.3152 +6.8421\r\n",
       "T00 ERR ...   H   +8.6666 +8.2851 +8.9679\r\n",
       "T00 ERR ...   H   +6.4528 +7.9674 +7.5999\r\n",
-      "T00 ERR ... 2023-8-25 5:27:21 Loaded DFT Basis Set 3-21G with 57 functions\r\n",
-      "T00 ERR ... 2023-8-25 5:27:21 Loaded AUX Basis Set aux-def2-svp with 310 functions\r\n",
-      "T00 ERR ... 2023-8-25 5:27:21 Total number of electrons: 44\r\n",
-      "T00 ERR ... 2023-8-25 5:27:21 Smallest value of AOOverlap matrix is 0.00446806\r\n",
-      "T00 ERR ... 2023-8-25 5:27:21 Removed 0 basisfunction from inverse overlap matrix\r\n",
-      "T00 ERR ... 2023-8-25 5:27:21 Convergence Options:\r\n",
+      "T00 ERR ... 2023-9-1 5:25:16 Loaded DFT Basis Set 3-21G with 57 functions\r\n",
+      "T00 ERR ... 2023-9-1 5:25:16 Loaded AUX Basis Set aux-def2-svp with 310 functions\r\n",
+      "T00 ERR ... 2023-9-1 5:25:16 Total number of electrons: 44\r\n",
+      "T00 ERR ... 2023-9-1 5:25:16 Smallest value of AOOverlap matrix is 0.00446806\r\n",
+      "T00 ERR ... 2023-9-1 5:25:16 Removed 0 basisfunction from inverse overlap matrix\r\n",
+      "T00 ERR ... 2023-9-1 5:25:16 Convergence Options:\r\n",
       "T00 ERR ... \t\t Delta E [Ha]: 1e-07\r\n",
       "T00 ERR ... \t\t DIIS max error: 1e-07\r\n",
       "T00 ERR ... \t\t DIIS histlength: 20\r\n",
@@ -1400,97 +1400,97 @@
       "T00 ERR ... \t\t Levelshift[Ha]: 0\r\n",
       "T00 ERR ... \t\t Levelshift end: 0.2\r\n",
       "T00 ERR ... \t\t Mixing Parameter alpha: 0.7\r\n",
-      "T00 ERR ... 2023-8-25 5:27:21 Setup invariant parts of Electron Repulsion integrals \r\n",
-      "T00 ERR ... 2023-8-25 5:27:21 Constructed independent particle hamiltonian \r\n",
-      "T00 ERR ... 2023-8-25 5:27:21 Nuclear Repulsion Energy is 206.268375\r\n",
-      "T00 ERR ... 2023-8-25 5:27:21 Using hybrid functional with alpha=0.25\r\n",
-      "T00 ERR ... 2023-8-25 5:27:21 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
-      "T00 ERR ... 2023-8-25 5:27:21 Setup Initial Guess using: atom\r\n",
-      "T00 ERR ... 2023-8-25 5:27:21 Calculating atom density for Cadding at \r\n",
+      "T00 ERR ... 2023-9-1 5:25:17 Setup invariant parts of Electron Repulsion integrals \r\n",
+      "T00 ERR ... 2023-9-1 5:25:17 Constructed independent particle hamiltonian \r\n",
+      "T00 ERR ... 2023-9-1 5:25:17 Nuclear Repulsion Energy is 206.268375\r\n",
+      "T00 ERR ... 2023-9-1 5:25:17 Using hybrid functional with alpha=0.25\r\n",
+      "T00 ERR ... 2023-9-1 5:25:17 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
+      "T00 ERR ... 2023-9-1 5:25:17 Setup Initial Guess using: atom\r\n",
+      "T00 ERR ... 2023-9-1 5:25:17 Calculating atom density for Cadding at \r\n",
       " position\r\n",
       "\r\n",
-      "T00 ERR ... 2023-8-25 5:27:23 Calculating atom density for Sadding at \r\n",
+      "T00 ERR ... 2023-9-1 5:25:18 Calculating atom density for Sadding at \r\n",
       " position\r\n",
       "\r\n",
-      "T00 ERR ... 2023-8-25 5:27:24 Calculating atom density for Hadding at \r\n",
+      "T00 ERR ... 2023-9-1 5:25:19 Calculating atom density for Hadding at \r\n",
       " position\r\n",
       "\r\n",
-      "T00 ERR ... 2023-8-25 5:27:25 STARTING SCF cycle\r\n",
+      "T00 ERR ... 2023-9-1 5:25:20 STARTING SCF cycle\r\n",
       "T00 ERR ...  --------------------------------------------------------------------------\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:27:25 Iteration 1 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:27:25 Total Energy -550.081600252\r\n",
-      "T00 ERR ... 2023-8-25 5:27:25 DIIs error 0.200026975238\r\n",
-      "T00 ERR ... 2023-8-25 5:27:25 Delta Etot 0\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:27:25 Iteration 2 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:27:25 Total Energy -550.145805792\r\n",
-      "T00 ERR ... 2023-8-25 5:27:25 DIIs error 0.125909450063\r\n",
-      "T00 ERR ... 2023-8-25 5:27:25 Delta Etot -0.0642055404969\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:27:25 Iteration 3 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:27:26 Total Energy -550.17882103\r\n",
-      "T00 ERR ... 2023-8-25 5:27:26 DIIs error 0.0831559035579\r\n",
-      "T00 ERR ... 2023-8-25 5:27:26 Delta Etot -0.0330152381948\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:27:26 Iteration 4 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:27:26 Total Energy -550.244109338\r\n",
-      "T00 ERR ... 2023-8-25 5:27:26 DIIs error 0.0176318536782\r\n",
-      "T00 ERR ... 2023-8-25 5:27:26 Delta Etot -0.0652883080891\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:27:26 Iteration 5 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:27:26 Total Energy -550.244947894\r\n",
-      "T00 ERR ... 2023-8-25 5:27:26 DIIs error 0.014988914191\r\n",
-      "T00 ERR ... 2023-8-25 5:27:26 Delta Etot -0.000838555585233\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:27:26 Iteration 6 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:27:27 Total Energy -550.247082976\r\n",
-      "T00 ERR ... 2023-8-25 5:27:27 DIIs error 0.00309252747698\r\n",
-      "T00 ERR ... 2023-8-25 5:27:27 Delta Etot -0.00213508168372\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:27:27 Iteration 7 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:27:27 Total Energy -550.246906584\r\n",
-      "T00 ERR ... 2023-8-25 5:27:27 DIIs error 0.00444659224038\r\n",
-      "T00 ERR ... 2023-8-25 5:27:27 Delta Etot 0.000176391450623\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:27:27 Iteration 8 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:27:27 Total Energy -550.247215354\r\n",
-      "T00 ERR ... 2023-8-25 5:27:27 DIIs error 0.000901969583993\r\n",
-      "T00 ERR ... 2023-8-25 5:27:27 Delta Etot -0.000308769829644\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:27:28 Iteration 9 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:27:28 Total Energy -550.247224135\r\n",
-      "T00 ERR ... 2023-8-25 5:27:28 DIIs error 1.66359412069e-05\r\n",
-      "T00 ERR ... 2023-8-25 5:27:28 Delta Etot -8.78082391864e-06\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:27:28 Iteration 10 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:27:28 Total Energy -550.247224137\r\n",
-      "T00 ERR ... 2023-8-25 5:27:28 DIIs error 7.44816655978e-06\r\n",
-      "T00 ERR ... 2023-8-25 5:27:28 Delta Etot -2.13935891225e-09\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:27:28 Iteration 11 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:27:29 Total Energy -550.247224137\r\n",
-      "T00 ERR ... 2023-8-25 5:27:29 DIIs error 4.09973586985e-06\r\n",
-      "T00 ERR ... 2023-8-25 5:27:29 Delta Etot -3.85398379876e-10\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:27:29 Iteration 12 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:27:29 Total Energy -550.247224138\r\n",
-      "T00 ERR ... 2023-8-25 5:27:29 DIIs error 3.57983849273e-07\r\n",
-      "T00 ERR ... 2023-8-25 5:27:29 Delta Etot -1.75987224793e-10\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:27:29 Iteration 13 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:27:29 Total Energy -550.247224138\r\n",
-      "T00 ERR ... 2023-8-25 5:27:29 DIIs error 3.53011653732e-07\r\n",
-      "T00 ERR ... 2023-8-25 5:27:29 Delta Etot -1.36424205266e-12\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:27:29 Iteration 14 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:27:30 Total Energy -550.247224138\r\n",
-      "T00 ERR ... 2023-8-25 5:27:30 DIIs error 1.91539311192e-08\r\n",
-      "T00 ERR ... 2023-8-25 5:27:30 Delta Etot -2.27373675443e-12\r\n",
-      "T00 ERR ... 2023-8-25 5:27:30 Total Energy has converged to -2.27373675e-12[Ha] after 14 iterations. DIIS error is converged up to 1.91539311e-08\r\n",
-      "T00 ERR ... 2023-8-25 5:27:30 Final Single Point Energy -550.247224138 Ha\r\n",
-      "T00 ERR ... 2023-8-25 5:27:30 Final Local Exc contribution -36.7123112404 Ha\r\n",
-      "T00 ERR ... 2023-8-25 5:27:30 Final Non Local Ex contribution -11.544596585 Ha\r\n",
+      "T00 ERR ... 2023-9-1 5:25:20 Iteration 1 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:25:20 Total Energy -550.081600252\r\n",
+      "T00 ERR ... 2023-9-1 5:25:20 DIIs error 0.200026975238\r\n",
+      "T00 ERR ... 2023-9-1 5:25:20 Delta Etot 0\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:25:20 Iteration 2 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:25:20 Total Energy -550.145805792\r\n",
+      "T00 ERR ... 2023-9-1 5:25:20 DIIs error 0.125909450063\r\n",
+      "T00 ERR ... 2023-9-1 5:25:20 Delta Etot -0.064205540496\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:25:20 Iteration 3 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:25:21 Total Energy -550.17882103\r\n",
+      "T00 ERR ... 2023-9-1 5:25:21 DIIs error 0.0831559035579\r\n",
+      "T00 ERR ... 2023-9-1 5:25:21 Delta Etot -0.0330152381966\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:25:21 Iteration 4 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:25:21 Total Energy -550.244109338\r\n",
+      "T00 ERR ... 2023-9-1 5:25:21 DIIs error 0.0176318536782\r\n",
+      "T00 ERR ... 2023-9-1 5:25:21 Delta Etot -0.0652883080888\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:25:21 Iteration 5 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:25:21 Total Energy -550.244947894\r\n",
+      "T00 ERR ... 2023-9-1 5:25:21 DIIs error 0.014988914191\r\n",
+      "T00 ERR ... 2023-9-1 5:25:21 Delta Etot -0.000838555586029\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:25:21 Iteration 6 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:25:22 Total Energy -550.247082976\r\n",
+      "T00 ERR ... 2023-9-1 5:25:22 DIIs error 0.0030925274771\r\n",
+      "T00 ERR ... 2023-9-1 5:25:22 Delta Etot -0.00213508168349\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:25:22 Iteration 7 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:25:22 Total Energy -550.246906584\r\n",
+      "T00 ERR ... 2023-9-1 5:25:22 DIIs error 0.00444659224046\r\n",
+      "T00 ERR ... 2023-9-1 5:25:22 Delta Etot 0.000176391451419\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:25:22 Iteration 8 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:25:22 Total Energy -550.247215354\r\n",
+      "T00 ERR ... 2023-9-1 5:25:22 DIIs error 0.000901969580363\r\n",
+      "T00 ERR ... 2023-9-1 5:25:22 Delta Etot -0.000308769828507\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:25:22 Iteration 9 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:25:23 Total Energy -550.247224135\r\n",
+      "T00 ERR ... 2023-9-1 5:25:23 DIIs error 1.66359411704e-05\r\n",
+      "T00 ERR ... 2023-9-1 5:25:23 Delta Etot -8.78082369127e-06\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:25:23 Iteration 10 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:25:23 Total Energy -550.247224137\r\n",
+      "T00 ERR ... 2023-9-1 5:25:23 DIIs error 7.44816652546e-06\r\n",
+      "T00 ERR ... 2023-9-1 5:25:23 Delta Etot -2.14004103327e-09\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:25:23 Iteration 11 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:25:23 Total Energy -550.247224137\r\n",
+      "T00 ERR ... 2023-9-1 5:25:23 DIIs error 4.09973586802e-06\r\n",
+      "T00 ERR ... 2023-9-1 5:25:23 Delta Etot -3.85171006201e-10\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:25:23 Iteration 12 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:25:24 Total Energy -550.247224138\r\n",
+      "T00 ERR ... 2023-9-1 5:25:24 DIIs error 3.57983850323e-07\r\n",
+      "T00 ERR ... 2023-9-1 5:25:24 Delta Etot -1.75987224793e-10\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:25:24 Iteration 13 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:25:24 Total Energy -550.247224138\r\n",
+      "T00 ERR ... 2023-9-1 5:25:24 DIIs error 3.53011651724e-07\r\n",
+      "T00 ERR ... 2023-9-1 5:25:24 Delta Etot -2.38742359215e-12\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:25:24 Iteration 14 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:25:24 Total Energy -550.247224138\r\n",
+      "T00 ERR ... 2023-9-1 5:25:24 DIIs error 1.91539334861e-08\r\n",
+      "T00 ERR ... 2023-9-1 5:25:24 Delta Etot -1.93267624127e-12\r\n",
+      "T00 ERR ... 2023-9-1 5:25:24 Total Energy has converged to -1.93267624e-12[Ha] after 14 iterations. DIIS error is converged up to 1.91539335e-08\r\n",
+      "T00 ERR ... 2023-9-1 5:25:24 Final Single Point Energy -550.247224138 Ha\r\n",
+      "T00 ERR ... 2023-9-1 5:25:24 Final Local Exc contribution -36.7123112404 Ha\r\n",
+      "T00 ERR ... 2023-9-1 5:25:24 Final Non Local Ex contribution -11.544596585 Ha\r\n",
       "T00 ERR ...   Orbital energies: \r\n",
       "T00 ERR ...   index occupation energy(Hartree) \r\n",
       "T00 ERR ...      0      2   -88.9735977642\r\n",
@@ -1550,17 +1550,17 @@
       "T00 ERR ...     54      0   +1.6255476375\r\n",
       "T00 ERR ...     55      0   +1.8645718795\r\n",
       "T00 ERR ...     56      0   +1.9753651815\r\n",
-      "T00 ERR ... 2023-8-25 5:27:30 Electric Dipole is[e*bohr]:\r\n",
+      "T00 ERR ... 2023-9-1 5:25:24 Electric Dipole is[e*bohr]:\r\n",
       "\t\t dx=-0.198030594211\r\n",
-      "\t\t dy=0.0453257610922\r\n",
-      "\t\t dz=-0.0833289023722\r\n",
+      "\t\t dy=0.0453257610923\r\n",
+      "\t\t dz=-0.0833289023723\r\n",
       "T00 ERR ... Writing result to temp.orb\r\n",
-      "T00 ERR ... 2023-8-25 5:27:30 DFT calculation took 8.457373948 seconds.\r\n",
-      "T00 ERR ... 2023-8-25 5:27:30 RPA level range [0:56]\r\n",
-      "T00 ERR ... 2023-8-25 5:27:30 GW  level range [0:56]\r\n",
-      "T00 ERR ... 2023-8-25 5:27:30 BSE level range occ[0:21]  virt[22:56]\r\n",
+      "T00 ERR ... 2023-9-1 5:25:24 DFT calculation took 7.911919285 seconds.\r\n",
+      "T00 ERR ... 2023-9-1 5:25:24 RPA level range [0:56]\r\n",
+      "T00 ERR ... 2023-9-1 5:25:24 GW  level range [0:56]\r\n",
+      "T00 ERR ... 2023-9-1 5:25:24 BSE level range occ[0:21]  virt[22:56]\r\n",
       "T00 ERR ...  BSE type: full\r\n",
-      "T00 ERR ... 2023-8-25 5:27:30 BSE Hamiltonian has size 1540x1540\r\n",
+      "T00 ERR ... 2023-9-1 5:25:24 BSE Hamiltonian has size 1540x1540\r\n",
       "T00 ERR ...  BSE without Hqp offdiagonal elements\r\n",
       "T00 ERR ...  Running GW as: G0W0\r\n",
       "T00 ERR ...  qp_sc_limit [Hartree]: 1e-05\r\n",
@@ -1575,9 +1575,9 @@
       "T00 ERR ...  QP solver: grid\r\n",
       "T00 ERR ...  QP grid steps: 1001\r\n",
       "T00 ERR ...  QP grid spacing: 0.001\r\n",
-      "T00 ERR ... 2023-8-25 5:27:30 Using 4 threads\r\n",
-      "T00 ERR ... 2023-8-25 5:27:30 Using native Eigen implementation, no BLAS overload \r\n",
-      "T00 ERR ... 2023-8-25 5:27:30 Molecule Coordinates [A] \r\n",
+      "T00 ERR ... 2023-9-1 5:25:24 Using 4 threads\r\n",
+      "T00 ERR ... 2023-9-1 5:25:24 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2023-9-1 5:25:24 Molecule Coordinates [A] \r\n",
       "T00 ERR ...     0    C   7.2498 5.9987 6.9816\r\n",
       "T00 ERR ...     1    C   8.3941 5.2905 7.2231\r\n",
       "T00 ERR ...     2    S   9.4238 6.1259 8.2255\r\n",
@@ -1587,20 +1587,20 @@
       "T00 ERR ...     6    H   8.6517 4.3152 6.8421\r\n",
       "T00 ERR ...     7    H   8.6666 8.2851 8.9679\r\n",
       "T00 ERR ...     8    H   6.4528 7.9674 7.5999\r\n",
-      "T00 ERR ... 2023-8-25 5:27:30 DFT data was created by xtp\r\n",
-      "T00 ERR ... 2023-8-25 5:27:30 Loaded DFT Basis Set 3-21G\r\n",
-      "T00 ERR ... 2023-8-25 5:27:30 Filled DFT Basis of size 57\r\n",
-      "T00 ERR ... 2023-8-25 5:27:30 Loaded Auxbasis Set aux-def2-svp\r\n",
-      "T00 ERR ... 2023-8-25 5:27:30 Filled Auxbasis of size 310\r\n",
-      "T00 ERR ... 2023-8-25 5:27:30 Calculating Mmn_beta (3-center-repulsion x orbitals)  \r\n",
-      "T00 ERR ... 2023-8-25 5:27:30 Calculated Mmn_beta (3-center-repulsion x orbitals)  \r\n",
-      "T00 ERR ... 2023-8-25 5:27:30 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH\r\n",
-      "T00 ERR ... 2023-8-25 5:27:30 Set hybrid exchange factor: 0.25\r\n",
-      "T00 ERR ... 2023-8-25 5:27:30 Calculated exchange-correlation expectation values \r\n",
-      "T00 ERR ... 2023-8-25 5:27:30 Calculated Hartree exchange contribution\r\n",
-      "T00 ERR ... 2023-8-25 5:27:30 Scissor shifting DFT energies by: 0 Hrt\r\n",
-      "T00 ERR ... 2023-8-25 5:27:32 Not converged PQP states are:0\r\n",
-      "T00 ERR ... 2023-8-25 5:27:32 Increase the grid search interval\r\n",
+      "T00 ERR ... 2023-9-1 5:25:24 DFT data was created by xtp\r\n",
+      "T00 ERR ... 2023-9-1 5:25:24 Loaded DFT Basis Set 3-21G\r\n",
+      "T00 ERR ... 2023-9-1 5:25:24 Filled DFT Basis of size 57\r\n",
+      "T00 ERR ... 2023-9-1 5:25:24 Loaded Auxbasis Set aux-def2-svp\r\n",
+      "T00 ERR ... 2023-9-1 5:25:24 Filled Auxbasis of size 310\r\n",
+      "T00 ERR ... 2023-9-1 5:25:24 Calculating Mmn_beta (3-center-repulsion x orbitals)  \r\n",
+      "T00 ERR ... 2023-9-1 5:25:25 Calculated Mmn_beta (3-center-repulsion x orbitals)  \r\n",
+      "T00 ERR ... 2023-9-1 5:25:25 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH\r\n",
+      "T00 ERR ... 2023-9-1 5:25:25 Set hybrid exchange factor: 0.25\r\n",
+      "T00 ERR ... 2023-9-1 5:25:25 Calculated exchange-correlation expectation values \r\n",
+      "T00 ERR ... 2023-9-1 5:25:25 Calculated Hartree exchange contribution\r\n",
+      "T00 ERR ... 2023-9-1 5:25:25 Scissor shifting DFT energies by: 0 Hrt\r\n",
+      "T00 ERR ... 2023-9-1 5:25:27 Not converged PQP states are:0\r\n",
+      "T00 ERR ... 2023-9-1 5:25:27 Increase the grid search interval\r\n",
       "T00 ERR ...   ====== Perturbative quasiparticle energies (Hartree) ====== \r\n",
       "T00 ERR ...    DeltaHLGap = +0.166439 Hartree\r\n",
       "T00 ERR ...   Level =    0 DFT = -88.9736 VXC = -4.8359 S-X = -7.2740 S-C = -9.1023 GWA = -100.5140\r\n",
@@ -1660,8 +1660,8 @@
       "T00 ERR ...   Level =   54 DFT = +1.6255 VXC = -0.3926 S-X = -0.1272 S-C = -0.0030 GWA = +1.8879\r\n",
       "T00 ERR ...   Level =   55 DFT = +1.8646 VXC = -0.3876 S-X = -0.1147 S-C = +0.0032 GWA = +2.1406\r\n",
       "T00 ERR ...   Level =   56 DFT = +1.9754 VXC = -0.3803 S-X = -0.1060 S-C = -0.0467 GWA = +2.2030\r\n",
-      "T00 ERR ... 2023-8-25 5:27:32 Calculated offdiagonal part of Sigma  \r\n",
-      "T00 ERR ... 2023-8-25 5:27:32 Full quasiparticle Hamiltonian  \r\n",
+      "T00 ERR ... 2023-9-1 5:25:27 Calculated offdiagonal part of Sigma  \r\n",
+      "T00 ERR ... 2023-9-1 5:25:27 Full quasiparticle Hamiltonian  \r\n",
       "T00 ERR ...   ====== Diagonalized quasiparticle energies (Hartree) ====== \r\n",
       "T00 ERR ...   Level =    0 PQP = -100.514041 DQP = -100.514070 \r\n",
       "T00 ERR ...   Level =    1 PQP = -10.514945 DQP = -10.515280 \r\n",
@@ -1720,34 +1720,34 @@
       "T00 ERR ...   Level =   54 PQP = +1.887856 DQP = +1.948671 \r\n",
       "T00 ERR ...   Level =   55 PQP = +2.140569 DQP = +2.151560 \r\n",
       "T00 ERR ...   Level =   56 PQP = +2.202959 DQP = +2.219519 \r\n",
-      "T00 ERR ... 2023-8-25 5:27:32 Diagonalized QP Hamiltonian  \r\n",
-      "T00 ERR ... 2023-8-25 5:27:32 GW calculation took 2.004811604 seconds.\r\n",
-      "T00 ERR ... 2023-8-25 5:27:32 Setup Full triplet hamiltonian \r\n",
-      "T00 ERR ... 2023-8-25 5:27:32 Davidson Solver using 4 threads.\r\n",
-      "T00 ERR ... 2023-8-25 5:27:32 Tolerance : 0.0001\r\n",
-      "T00 ERR ... 2023-8-25 5:27:32 DPR Correction\r\n",
-      "T00 ERR ... 2023-8-25 5:27:32 Matrix size : 1540x1540\r\n",
-      "T00 ERR ... 2023-8-25 5:27:32 iter\tSearch Space\tNorm\r\n",
-      "T00 ERR ... 2023-8-25 5:27:33    0          200 \t 7.58e-02 \t  0.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:27:34    1          310 \t 1.05e-02 \t  0.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:27:36    2          420 \t 7.07e-04 \t 47.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:27:39    3          479 \t 5.76e-05 \t 100.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:27:39 Davidson converged after 3 iterations.\r\n",
-      "T00 ERR ... 2023-8-25 5:27:39-----------------------------------\r\n",
-      "T00 ERR ... 2023-8-25 5:27:39- Davidson ran for 6.556653519secs.\r\n",
-      "T00 ERR ... 2023-8-25 5:27:39-----------------------------------\r\n",
-      "T00 ERR ... 2023-8-25 5:27:39 Solved BSE for triplets \r\n",
+      "T00 ERR ... 2023-9-1 5:25:27 Diagonalized QP Hamiltonian  \r\n",
+      "T00 ERR ... 2023-9-1 5:25:27 GW calculation took 2.083322711 seconds.\r\n",
+      "T00 ERR ... 2023-9-1 5:25:27 Setup Full triplet hamiltonian \r\n",
+      "T00 ERR ... 2023-9-1 5:25:27 Davidson Solver using 4 threads.\r\n",
+      "T00 ERR ... 2023-9-1 5:25:27 Tolerance : 0.0001\r\n",
+      "T00 ERR ... 2023-9-1 5:25:27 DPR Correction\r\n",
+      "T00 ERR ... 2023-9-1 5:25:27 Matrix size : 1540x1540\r\n",
+      "T00 ERR ... 2023-9-1 5:25:27 iter\tSearch Space\tNorm\r\n",
+      "T00 ERR ... 2023-9-1 5:25:27    0          200 \t 7.58e-02 \t  0.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:25:29    1          310 \t 1.05e-02 \t  0.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:25:31    2          420 \t 7.07e-04 \t 47.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:25:34    3          479 \t 5.76e-05 \t 100.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:25:34 Davidson converged after 3 iterations.\r\n",
+      "T00 ERR ... 2023-9-1 5:25:34-----------------------------------\r\n",
+      "T00 ERR ... 2023-9-1 5:25:34- Davidson ran for 6.811628661secs.\r\n",
+      "T00 ERR ... 2023-9-1 5:25:34-----------------------------------\r\n",
+      "T00 ERR ... 2023-9-1 5:25:34 Solved BSE for triplets \r\n",
       "T00 ERR ...   ====== triplet energies (eV) ====== \r\n",
-      "T00 ERR ...   T =    1 Omega = +3.800521430792 eV  lamdba = +326.27 nm <FT> = +12.4571 <K_d> = -8.6566\r\n",
+      "T00 ERR ...   T =    1 Omega = +3.800521430791 eV  lamdba = +326.27 nm <FT> = +12.4571 <K_d> = -8.6566\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+0    : 94.9%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =    2 Omega = +4.694966966170 eV  lamdba = +264.11 nm <FT> = +12.1025 <K_d> = -7.4075\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+0    : 94.7%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =    3 Omega = +6.074096141470 eV  lamdba = +204.15 nm <FT> = +14.0290 <K_d> = -7.9549\r\n",
+      "T00 ERR ...   T =    3 Omega = +6.074096141469 eV  lamdba = +204.15 nm <FT> = +14.0290 <K_d> = -7.9549\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+2    : 85.7%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =    4 Omega = +6.651175902910 eV  lamdba = +186.43 nm <FT> = +14.1721 <K_d> = -7.5209\r\n",
+      "T00 ERR ...   T =    4 Omega = +6.651175902909 eV  lamdba = +186.43 nm <FT> = +14.1721 <K_d> = -7.5209\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+2    : 93.6%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =    5 Omega = +7.119113565350 eV  lamdba = +174.18 nm <FT> = +13.8290 <K_d> = -6.7099\r\n",
@@ -1765,7 +1765,7 @@
       "T00 ERR ...   T =    9 Omega = +8.709150954950 eV  lamdba = +142.38 nm <FT> = +15.7033 <K_d> = -6.9942\r\n",
       "T00 ERR ...            HOMO-5   -> LUMO+0    : 89.9%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   10 Omega = +8.808130418323 eV  lamdba = +140.78 nm <FT> = +15.2710 <K_d> = -6.4628\r\n",
+      "T00 ERR ...   T =   10 Omega = +8.808130418322 eV  lamdba = +140.78 nm <FT> = +15.2710 <K_d> = -6.4628\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+4    : 59.4%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   11 Omega = +8.861820701809 eV  lamdba = +139.93 nm <FT> = +15.7347 <K_d> = -6.8729\r\n",
@@ -1789,7 +1789,7 @@
       "T00 ERR ...   T =   17 Omega = +9.949243156791 eV  lamdba = +124.63 nm <FT> = +16.2195 <K_d> = -6.2702\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+5    : 85.3%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   18 Omega = +10.372249697089 eV  lamdba = +119.55 nm <FT> = +16.6600 <K_d> = -6.2877\r\n",
+      "T00 ERR ...   T =   18 Omega = +10.372249697088 eV  lamdba = +119.55 nm <FT> = +16.6600 <K_d> = -6.2877\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+2    : 76.5%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   19 Omega = +10.741780841210 eV  lamdba = +115.44 nm <FT> = +17.3684 <K_d> = -6.6266\r\n",
@@ -1802,18 +1802,18 @@
       "T00 ERR ...   T =   22 Omega = +10.871821171512 eV  lamdba = +114.06 nm <FT> = +18.8968 <K_d> = -8.0250\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+4    : 54.2%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   23 Omega = +10.941563572003 eV  lamdba = +113.33 nm <FT> = +17.8090 <K_d> = -6.8674\r\n",
+      "T00 ERR ...   T =   23 Omega = +10.941563572002 eV  lamdba = +113.33 nm <FT> = +17.8090 <K_d> = -6.8674\r\n",
       "T00 ERR ...            HOMO-5   -> LUMO+2    : 92.2%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   24 Omega = +10.955429010708 eV  lamdba = +113.19 nm <FT> = +17.2538 <K_d> = -6.2984\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   25 Omega = +11.145405777979 eV  lamdba = +111.26 nm <FT> = +18.4633 <K_d> = -7.3179\r\n",
+      "T00 ERR ...   T =   25 Omega = +11.145405777978 eV  lamdba = +111.26 nm <FT> = +18.4633 <K_d> = -7.3179\r\n",
       "T00 ERR ...            HOMO-4   -> LUMO+2    : 80.3%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   26 Omega = +11.282093256350 eV  lamdba = +109.91 nm <FT> = +17.7995 <K_d> = -6.5174\r\n",
       "T00 ERR ...            HOMO-5   -> LUMO+1    : 75.3%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   27 Omega = +11.453990337267 eV  lamdba = +108.26 nm <FT> = +17.1892 <K_d> = -5.7352\r\n",
+      "T00 ERR ...   T =   27 Omega = +11.453990337266 eV  lamdba = +108.26 nm <FT> = +17.1892 <K_d> = -5.7352\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   28 Omega = +11.466213322394 eV  lamdba = +108.14 nm <FT> = +18.8876 <K_d> = -7.4213\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+3    : 57.7%\r\n",
@@ -1822,19 +1822,19 @@
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   30 Omega = +11.691983352295 eV  lamdba = +106.06 nm <FT> = +18.9088 <K_d> = -7.2168\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   31 Omega = +11.775134576848 eV  lamdba = +105.31 nm <FT> = +17.3378 <K_d> = -5.5627\r\n",
+      "T00 ERR ...   T =   31 Omega = +11.775134576847 eV  lamdba = +105.31 nm <FT> = +17.3378 <K_d> = -5.5627\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+7    : 82.6%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   32 Omega = +11.931979773920 eV  lamdba = +103.92 nm <FT> = +20.3555 <K_d> = -8.4235\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   33 Omega = +12.071742757957 eV  lamdba = +102.72 nm <FT> = +20.1423 <K_d> = -8.0706\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   34 Omega = +12.197608808939 eV  lamdba = +101.66 nm <FT> = +19.0738 <K_d> = -6.8762\r\n",
+      "T00 ERR ...   T =   34 Omega = +12.197608808938 eV  lamdba = +101.66 nm <FT> = +19.0738 <K_d> = -6.8762\r\n",
       "T00 ERR ...            HOMO-6   -> LUMO+2    : 71.1%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   35 Omega = +12.203319981638 eV  lamdba = +101.61 nm <FT> = +19.7412 <K_d> = -7.5378\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   36 Omega = +12.569565764215 eV  lamdba = +98.65 nm <FT> = +19.4324 <K_d> = -6.8629\r\n",
+      "T00 ERR ...   T =   36 Omega = +12.569565764216 eV  lamdba = +98.65 nm <FT> = +19.4324 <K_d> = -6.8629\r\n",
       "T00 ERR ...            HOMO-6   -> LUMO+1    : 68.7%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   37 Omega = +12.665145910551 eV  lamdba = +97.91 nm <FT> = +19.4992 <K_d> = -6.8341\r\n",
@@ -1848,7 +1848,7 @@
       "T00 ERR ...   T =   40 Omega = +13.102947112629 eV  lamdba = +94.64 nm <FT> = +19.2979 <K_d> = -6.1950\r\n",
       "T00 ERR ...            HOMO-5   -> LUMO+3    : 52.5%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   41 Omega = +13.193096834033 eV  lamdba = +93.99 nm <FT> = +20.5828 <K_d> = -7.3897\r\n",
+      "T00 ERR ...   T =   41 Omega = +13.193096834034 eV  lamdba = +93.99 nm <FT> = +20.5828 <K_d> = -7.3897\r\n",
       "T00 ERR ...            HOMO-4   -> LUMO+4    : 60.6%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   42 Omega = +13.416005950061 eV  lamdba = +92.43 nm <FT> = +19.6982 <K_d> = -6.2822\r\n",
@@ -1874,7 +1874,7 @@
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   49 Omega = +14.229822331260 eV  lamdba = +87.14 nm <FT> = +20.8462 <K_d> = -6.6164\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   50 Omega = +14.352398675231 eV  lamdba = +86.40 nm <FT> = +20.1582 <K_d> = -5.8058\r\n",
+      "T00 ERR ...   T =   50 Omega = +14.352398675232 eV  lamdba = +86.40 nm <FT> = +20.1582 <K_d> = -5.8058\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   51 Omega = +14.626321544760 eV  lamdba = +84.78 nm <FT> = +20.3931 <K_d> = -5.7668\r\n",
       "T00 ERR ...            HOMO-5   -> LUMO+5    : 87.4%\r\n",
@@ -1885,21 +1885,21 @@
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   54 Omega = +14.797809421462 eV  lamdba = +83.80 nm <FT> = +21.2423 <K_d> = -6.4445\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   55 Omega = +14.977989879892 eV  lamdba = +82.79 nm <FT> = +21.3991 <K_d> = -6.4211\r\n",
+      "T00 ERR ...   T =   55 Omega = +14.977989879890 eV  lamdba = +82.79 nm <FT> = +21.3991 <K_d> = -6.4211\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+9    : 91.0%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   56 Omega = +15.033548768186 eV  lamdba = +82.48 nm <FT> = +21.7466 <K_d> = -6.7131\r\n",
+      "T00 ERR ...   T =   56 Omega = +15.033548768185 eV  lamdba = +82.48 nm <FT> = +21.7466 <K_d> = -6.7131\r\n",
       "T00 ERR ...            HOMO-7   -> LUMO+2    : 89.7%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   57 Omega = +15.218372685490 eV  lamdba = +81.48 nm <FT> = +21.1969 <K_d> = -5.9785\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   58 Omega = +15.285725753537 eV  lamdba = +81.12 nm <FT> = +21.4282 <K_d> = -6.1425\r\n",
+      "T00 ERR ...   T =   58 Omega = +15.285725753536 eV  lamdba = +81.12 nm <FT> = +21.4282 <K_d> = -6.1425\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+9    : 62.6%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   59 Omega = +15.501427404868 eV  lamdba = +79.99 nm <FT> = +22.1254 <K_d> = -6.6240\r\n",
       "T00 ERR ...            HOMO-7   -> LUMO+1    : 64.6%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   60 Omega = +15.528998248809 eV  lamdba = +79.85 nm <FT> = +21.1314 <K_d> = -5.6024\r\n",
+      "T00 ERR ...   T =   60 Omega = +15.528998248810 eV  lamdba = +79.85 nm <FT> = +21.1314 <K_d> = -5.6024\r\n",
       "T00 ERR ...            HOMO-5   -> LUMO+6    : 72.4%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   61 Omega = +15.663952593306 eV  lamdba = +79.16 nm <FT> = +21.7980 <K_d> = -6.1341\r\n",
@@ -1908,19 +1908,19 @@
       "T00 ERR ...   T =   62 Omega = +15.742997432177 eV  lamdba = +78.77 nm <FT> = +21.7923 <K_d> = -6.0493\r\n",
       "T00 ERR ...            HOMO-4   -> LUMO+7    : 54.7%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   63 Omega = +15.764371834033 eV  lamdba = +78.66 nm <FT> = +21.8317 <K_d> = -6.0673\r\n",
+      "T00 ERR ...   T =   63 Omega = +15.764371834032 eV  lamdba = +78.66 nm <FT> = +21.8317 <K_d> = -6.0673\r\n",
       "T00 ERR ...            HOMO-3   -> LUMO+7    : 59.6%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   64 Omega = +15.895014330042 eV  lamdba = +78.01 nm <FT> = +22.8397 <K_d> = -6.9447\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+8    : 88.0%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   65 Omega = +15.969211519635 eV  lamdba = +77.65 nm <FT> = +22.6676 <K_d> = -6.6984\r\n",
+      "T00 ERR ...   T =   65 Omega = +15.969211519634 eV  lamdba = +77.65 nm <FT> = +22.6676 <K_d> = -6.6984\r\n",
       "T00 ERR ...            HOMO-9   -> LUMO+2    : 65.8%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   66 Omega = +16.213130126459 eV  lamdba = +76.48 nm <FT> = +22.9353 <K_d> = -6.7222\r\n",
       "T00 ERR ...            HOMO-8   -> LUMO+2    : 88.1%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   67 Omega = +16.343398782913 eV  lamdba = +75.87 nm <FT> = +22.5044 <K_d> = -6.1610\r\n",
+      "T00 ERR ...   T =   67 Omega = +16.343398782912 eV  lamdba = +75.87 nm <FT> = +22.5044 <K_d> = -6.1610\r\n",
       "T00 ERR ...            HOMO-6   -> LUMO+7    : 63.1%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   68 Omega = +16.371486940924 eV  lamdba = +75.74 nm <FT> = +23.0796 <K_d> = -6.7081\r\n",
@@ -1929,16 +1929,16 @@
       "T00 ERR ...   T =   69 Omega = +16.587978914076 eV  lamdba = +74.75 nm <FT> = +22.1840 <K_d> = -5.5961\r\n",
       "T00 ERR ...            HOMO-6   -> LUMO+6    : 63.4%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   70 Omega = +16.608064052571 eV  lamdba = +74.66 nm <FT> = +24.1053 <K_d> = -7.4973\r\n",
+      "T00 ERR ...   T =   70 Omega = +16.608064052572 eV  lamdba = +74.66 nm <FT> = +24.1053 <K_d> = -7.4973\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+10   : 79.2%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   71 Omega = +16.624358781249 eV  lamdba = +74.59 nm <FT> = +23.1231 <K_d> = -6.4988\r\n",
       "T00 ERR ...            HOMO-8   -> LUMO+1    : 87.2%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   72 Omega = +17.063848558633 eV  lamdba = +72.67 nm <FT> = +24.0548 <K_d> = -6.9910\r\n",
+      "T00 ERR ...   T =   72 Omega = +17.063848558634 eV  lamdba = +72.67 nm <FT> = +24.0548 <K_d> = -6.9910\r\n",
       "T00 ERR ...            HOMO-5   -> LUMO+8    : 54.0%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   73 Omega = +17.081968649522 eV  lamdba = +72.59 nm <FT> = +23.6659 <K_d> = -6.5839\r\n",
+      "T00 ERR ...   T =   73 Omega = +17.081968649521 eV  lamdba = +72.59 nm <FT> = +23.6659 <K_d> = -6.5839\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+10   : 94.5%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   74 Omega = +17.140387510643 eV  lamdba = +72.34 nm <FT> = +23.6413 <K_d> = -6.5010\r\n",
@@ -1959,18 +1959,18 @@
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   80 Omega = +18.038841468613 eV  lamdba = +68.74 nm <FT> = +24.3755 <K_d> = -6.3366\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   81 Omega = +18.110269417835 eV  lamdba = +68.47 nm <FT> = +24.3473 <K_d> = -6.2370\r\n",
+      "T00 ERR ...   T =   81 Omega = +18.110269417836 eV  lamdba = +68.47 nm <FT> = +24.3473 <K_d> = -6.2370\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+11   : 66.5%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   82 Omega = +18.191148135730 eV  lamdba = +68.17 nm <FT> = +25.1044 <K_d> = -6.9133\r\n",
+      "T00 ERR ...   T =   82 Omega = +18.191148135731 eV  lamdba = +68.17 nm <FT> = +25.1044 <K_d> = -6.9133\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+11   : 50.5%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   83 Omega = +18.198838472261 eV  lamdba = +68.14 nm <FT> = +24.4910 <K_d> = -6.2922\r\n",
+      "T00 ERR ...   T =   83 Omega = +18.198838472260 eV  lamdba = +68.14 nm <FT> = +24.4910 <K_d> = -6.2922\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+9    : 75.9%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   84 Omega = +18.201043123708 eV  lamdba = +68.13 nm <FT> = +24.4013 <K_d> = -6.2002\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   85 Omega = +18.406707434041 eV  lamdba = +67.37 nm <FT> = +25.1709 <K_d> = -6.7642\r\n",
+      "T00 ERR ...   T =   85 Omega = +18.406707434042 eV  lamdba = +67.37 nm <FT> = +25.1709 <K_d> = -6.7642\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   86 Omega = +18.445772781099 eV  lamdba = +67.22 nm <FT> = +25.0497 <K_d> = -6.6039\r\n",
       "T00 ERR ...    \r\n",
@@ -1978,28 +1978,28 @@
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   88 Omega = +18.575007133567 eV  lamdba = +66.76 nm <FT> = +24.8250 <K_d> = -6.2500\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   89 Omega = +18.646947170119 eV  lamdba = +66.50 nm <FT> = +25.4932 <K_d> = -6.8463\r\n",
+      "T00 ERR ...   T =   89 Omega = +18.646947170118 eV  lamdba = +66.50 nm <FT> = +25.4932 <K_d> = -6.8463\r\n",
       "T00 ERR ...            HOMO-11  -> LUMO+0    : 94.0%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   90 Omega = +18.988244029255 eV  lamdba = +65.30 nm <FT> = +25.0036 <K_d> = -6.0154\r\n",
+      "T00 ERR ...   T =   90 Omega = +18.988244029254 eV  lamdba = +65.30 nm <FT> = +25.0036 <K_d> = -6.0154\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   91 Omega = +19.006409130893 eV  lamdba = +65.24 nm <FT> = +25.1025 <K_d> = -6.0961\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   92 Omega = +19.012109497130 eV  lamdba = +65.22 nm <FT> = +25.7439 <K_d> = -6.7318\r\n",
+      "T00 ERR ...   T =   92 Omega = +19.012109497129 eV  lamdba = +65.22 nm <FT> = +25.7439 <K_d> = -6.7318\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   93 Omega = +19.214954330978 eV  lamdba = +64.53 nm <FT> = +25.8376 <K_d> = -6.6226\r\n",
+      "T00 ERR ...   T =   93 Omega = +19.214954330977 eV  lamdba = +64.53 nm <FT> = +25.8376 <K_d> = -6.6226\r\n",
       "T00 ERR ...            HOMO-5   -> LUMO+9    : 71.1%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   94 Omega = +19.358225650150 eV  lamdba = +64.06 nm <FT> = +25.4621 <K_d> = -6.1038\r\n",
+      "T00 ERR ...   T =   94 Omega = +19.358225650149 eV  lamdba = +64.06 nm <FT> = +25.4621 <K_d> = -6.1038\r\n",
       "T00 ERR ...            HOMO-8   -> LUMO+5    : 60.7%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   95 Omega = +19.516935149281 eV  lamdba = +63.53 nm <FT> = +26.2338 <K_d> = -6.7169\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   96 Omega = +19.559910452612 eV  lamdba = +63.39 nm <FT> = +26.2950 <K_d> = -6.7351\r\n",
+      "T00 ERR ...   T =   96 Omega = +19.559910452611 eV  lamdba = +63.39 nm <FT> = +26.2950 <K_d> = -6.7351\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   97 Omega = +19.772263980150 eV  lamdba = +62.71 nm <FT> = +25.6089 <K_d> = -5.8366\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   98 Omega = +19.848681272948 eV  lamdba = +62.47 nm <FT> = +26.8918 <K_d> = -7.0431\r\n",
+      "T00 ERR ...   T =   98 Omega = +19.848681272947 eV  lamdba = +62.47 nm <FT> = +26.8918 <K_d> = -7.0431\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+14   : 57.1%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   99 Omega = +19.860797635324 eV  lamdba = +62.43 nm <FT> = +26.1548 <K_d> = -6.2940\r\n",
@@ -2008,21 +2008,21 @@
       "T00 ERR ...   T =  100 Omega = +20.010629463152 eV  lamdba = +61.97 nm <FT> = +26.9445 <K_d> = -6.9339\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+13   : 87.7%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ... 2023-8-25 5:27:39 Setup Full singlet hamiltonian \r\n",
-      "T00 ERR ... 2023-8-25 5:27:39 Davidson Solver using 4 threads.\r\n",
-      "T00 ERR ... 2023-8-25 5:27:39 Tolerance : 0.0001\r\n",
-      "T00 ERR ... 2023-8-25 5:27:39 DPR Correction\r\n",
-      "T00 ERR ... 2023-8-25 5:27:39 Matrix size : 1540x1540\r\n",
-      "T00 ERR ... 2023-8-25 5:27:39 iter\tSearch Space\tNorm\r\n",
-      "T00 ERR ... 2023-8-25 5:27:39    0          200 \t 2.30e-01 \t  0.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:27:41    1          310 \t 1.39e-02 \t  0.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:27:43    2          420 \t 8.64e-04 \t 48.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:27:46    3          478 \t 6.21e-05 \t 100.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:27:46 Davidson converged after 3 iterations.\r\n",
-      "T00 ERR ... 2023-8-25 5:27:46-----------------------------------\r\n",
-      "T00 ERR ... 2023-8-25 5:27:46- Davidson ran for 7.108028466secs.\r\n",
-      "T00 ERR ... 2023-8-25 5:27:46-----------------------------------\r\n",
-      "T00 ERR ... 2023-8-25 5:27:46 Solved BSE for singlets \r\n",
+      "T00 ERR ... 2023-9-1 5:25:34 Setup Full singlet hamiltonian \r\n",
+      "T00 ERR ... 2023-9-1 5:25:34 Davidson Solver using 4 threads.\r\n",
+      "T00 ERR ... 2023-9-1 5:25:34 Tolerance : 0.0001\r\n",
+      "T00 ERR ... 2023-9-1 5:25:34 DPR Correction\r\n",
+      "T00 ERR ... 2023-9-1 5:25:34 Matrix size : 1540x1540\r\n",
+      "T00 ERR ... 2023-9-1 5:25:34 iter\tSearch Space\tNorm\r\n",
+      "T00 ERR ... 2023-9-1 5:25:34    0          200 \t 2.30e-01 \t  0.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:25:36    1          310 \t 1.39e-02 \t  0.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:25:38    2          420 \t 8.64e-04 \t 48.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:25:41    3          478 \t 6.21e-05 \t 100.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:25:41 Davidson converged after 3 iterations.\r\n",
+      "T00 ERR ... 2023-9-1 5:25:41-----------------------------------\r\n",
+      "T00 ERR ... 2023-9-1 5:25:41- Davidson ran for 7.452402322secs.\r\n",
+      "T00 ERR ... 2023-9-1 5:25:41-----------------------------------\r\n",
+      "T00 ERR ... 2023-9-1 5:25:41 Solved BSE for singlets \r\n",
       "T00 ERR ...   ====== singlet energies (eV) ====== \r\n",
       "T00 ERR ...   S =    1 Omega = +6.263423651002 eV  lamdba = +197.97 nm <FT> = +12.4758 <K_x> = +0.6208 <K_d> = -6.8331\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.7024 dy = -0.1605 dz = +0.2943 |d|^2 = +0.6057 f = +0.0929\r\n",
@@ -2033,7 +2033,7 @@
       "T00 ERR ...            HOMO-0   -> LUMO+0    : 95.1%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    3 Omega = +7.590770427166 eV  lamdba = +163.36 nm <FT> = +13.7769 <K_x> = +0.3285 <K_d> = -6.5146\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0036 dy = -0.0062 dz = +0.0118 |d|^2 = +0.0002 f = +0.0000\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0036 dy = +0.0062 dz = -0.0118 |d|^2 = +0.0002 f = +0.0000\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+1    : 96.8%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    4 Omega = +7.681559754154 eV  lamdba = +161.43 nm <FT> = +14.0648 <K_x> = +0.3745 <K_d> = -6.7578\r\n",
@@ -2041,23 +2041,23 @@
       "T00 ERR ...            HOMO-1   -> LUMO+1    : 98.5%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    5 Omega = +8.275900856601 eV  lamdba = +149.83 nm <FT> = +14.6129 <K_x> = +0.5051 <K_d> = -6.8420\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1058 dy = -0.1054 dz = +0.1973 |d|^2 = +0.0612 f = +0.0124\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1058 dy = +0.1054 dz = -0.1973 |d|^2 = +0.0612 f = +0.0124\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+0    : 95.8%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =    6 Omega = +8.358955903603 eV  lamdba = +148.34 nm <FT> = +14.5446 <K_x> = +1.0457 <K_d> = -7.2313\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +1.0896 dy = -0.2483 dz = +0.4566 |d|^2 = +1.4574 f = +0.2985\r\n",
+      "T00 ERR ...   S =    6 Omega = +8.358955903602 eV  lamdba = +148.34 nm <FT> = +14.5446 <K_x> = +1.0457 <K_d> = -7.2313\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -1.0896 dy = +0.2483 dz = -0.4566 |d|^2 = +1.4574 f = +0.2985\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+2    : 79.0%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    7 Omega = +8.565727381821 eV  lamdba = +144.76 nm <FT> = +14.5648 <K_x> = +0.8880 <K_d> = -6.8871\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0017 dy = -0.6182 dz = -0.3308 |d|^2 = +0.4916 f = +0.1032\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0017 dy = +0.6182 dz = +0.3308 |d|^2 = +0.4916 f = +0.1032\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+2    : 93.1%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =    8 Omega = +8.847610149338 eV  lamdba = +140.15 nm <FT> = +14.6677 <K_x> = +0.2891 <K_d> = -6.1092\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0001 dy = +0.0002 dz = -0.0000 |d|^2 = +0.0000 f = +0.0000\r\n",
+      "T00 ERR ...   S =    8 Omega = +8.847610149337 eV  lamdba = +140.15 nm <FT> = +14.6677 <K_x> = +0.2891 <K_d> = -6.1092\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0001 dy = -0.0002 dz = +0.0000 |d|^2 = +0.0000 f = +0.0000\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+3    : 88.7%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =    9 Omega = +9.080373076564 eV  lamdba = +136.56 nm <FT> = +15.3334 <K_x> = +0.1936 <K_d> = -6.4467\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0004 dy = +0.0001 dz = +0.0002 |d|^2 = +0.0000 f = +0.0000\r\n",
+      "T00 ERR ...   S =    9 Omega = +9.080373076563 eV  lamdba = +136.56 nm <FT> = +15.3334 <K_x> = +0.1936 <K_d> = -6.4467\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0004 dy = -0.0001 dz = -0.0002 |d|^2 = +0.0000 f = +0.0000\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+4    : 86.4%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   10 Omega = +9.305117626673 eV  lamdba = +133.26 nm <FT> = +14.8998 <K_x> = +0.1243 <K_d> = -5.7190\r\n",
@@ -2065,11 +2065,11 @@
       "T00 ERR ...            HOMO-1   -> LUMO+3    : 95.1%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   11 Omega = +9.598787335889 eV  lamdba = +129.18 nm <FT> = +16.1572 <K_x> = +0.2711 <K_d> = -6.8295\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0379 dy = +0.0409 dz = -0.0767 |d|^2 = +0.0090 f = +0.0021\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0379 dy = -0.0409 dz = +0.0767 |d|^2 = +0.0090 f = +0.0021\r\n",
       "T00 ERR ...            HOMO-3   -> LUMO+0    : 91.0%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   12 Omega = +9.705710728654 eV  lamdba = +127.76 nm <FT> = +16.2787 <K_x> = +0.3844 <K_d> = -6.9574\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0001 dy = +0.0077 dz = -0.0153 |d|^2 = +0.0003 f = +0.0001\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0001 dy = -0.0077 dz = +0.0153 |d|^2 = +0.0003 f = +0.0001\r\n",
       "T00 ERR ...            HOMO-4   -> LUMO+0    : 84.9%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   13 Omega = +9.706714569635 eV  lamdba = +127.75 nm <FT> = +15.7705 <K_x> = +0.5410 <K_d> = -6.6048\r\n",
@@ -2081,10 +2081,10 @@
       "T00 ERR ...            HOMO-5   -> LUMO+0    : 88.3%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   15 Omega = +10.345171461641 eV  lamdba = +119.86 nm <FT> = +16.9298 <K_x> = +0.3284 <K_d> = -6.9130\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0015 dy = +0.0006 dz = +0.0010 |d|^2 = +0.0000 f = +0.0000\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0015 dy = -0.0006 dz = -0.0010 |d|^2 = +0.0000 f = +0.0000\r\n",
       "T00 ERR ...            HOMO-6   -> LUMO+0    : 75.9%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   16 Omega = +10.380202448275 eV  lamdba = +119.46 nm <FT> = +16.0851 <K_x> = +0.3185 <K_d> = -6.0234\r\n",
+      "T00 ERR ...   S =   16 Omega = +10.380202448274 eV  lamdba = +119.46 nm <FT> = +16.0851 <K_x> = +0.3185 <K_d> = -6.0234\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0079 dy = -0.0072 dz = +0.0134 |d|^2 = +0.0003 f = +0.0001\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+5    : 91.4%\r\n",
       "T00 ERR ... \r\n",
@@ -2097,7 +2097,7 @@
       "T00 ERR ...            HOMO-1   -> LUMO+5    : 96.8%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   19 Omega = +11.006265568913 eV  lamdba = +112.66 nm <FT> = +17.2087 <K_x> = +1.1841 <K_d> = -7.3866\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0036 dy = +0.8918 dz = +0.4769 |d|^2 = +1.0228 f = +0.2758\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0036 dy = -0.8918 dz = -0.4769 |d|^2 = +1.0228 f = +0.2758\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+1    : 86.7%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   20 Omega = +11.155437435172 eV  lamdba = +111.16 nm <FT> = +16.8796 <K_x> = +0.1941 <K_d> = -5.9183\r\n",
@@ -2105,57 +2105,57 @@
       "T00 ERR ...            HOMO-0   -> LUMO+6    : 87.6%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   21 Omega = +11.354888643566 eV  lamdba = +109.20 nm <FT> = +18.0610 <K_x> = +0.4008 <K_d> = -7.1069\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0002 dy = +0.0015 dz = +0.0008 |d|^2 = +0.0000 f = +0.0000\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0002 dy = -0.0015 dz = -0.0008 |d|^2 = +0.0000 f = +0.0000\r\n",
       "T00 ERR ...            HOMO-3   -> LUMO+2    : 76.9%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   22 Omega = +11.437094056819 eV  lamdba = +108.42 nm <FT> = +17.2404 <K_x> = +0.3927 <K_d> = -6.1960\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0001 dy = -0.0006 dz = -0.0005 |d|^2 = +0.0000 f = +0.0000\r\n",
+      "T00 ERR ...   S =   22 Omega = +11.437094056818 eV  lamdba = +108.42 nm <FT> = +17.2404 <K_x> = +0.3927 <K_d> = -6.1960\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0001 dy = +0.0006 dz = +0.0005 |d|^2 = +0.0000 f = +0.0000\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+7    : 75.6%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   23 Omega = +11.638173234495 eV  lamdba = +106.55 nm <FT> = +17.8946 <K_x> = +0.3355 <K_d> = -6.5919\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0045 dy = -0.0005 dz = +0.0022 |d|^2 = +0.0000 f = +0.0000\r\n",
       "T00 ERR ...            HOMO-5   -> LUMO+1    : 91.4%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   24 Omega = +11.732444595896 eV  lamdba = +105.69 nm <FT> = +17.2225 <K_x> = +0.2548 <K_d> = -5.7449\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0081 dy = -0.0068 dz = +0.0127 |d|^2 = +0.0003 f = +0.0001\r\n",
+      "T00 ERR ...   S =   24 Omega = +11.732444595897 eV  lamdba = +105.69 nm <FT> = +17.2225 <K_x> = +0.2548 <K_d> = -5.7449\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0081 dy = +0.0068 dz = -0.0127 |d|^2 = +0.0003 f = +0.0001\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+6    : 73.0%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   25 Omega = +11.734880568887 eV  lamdba = +105.67 nm <FT> = +18.1891 <K_x> = +0.4068 <K_d> = -6.8610\r\n",
+      "T00 ERR ...   S =   25 Omega = +11.734880568886 eV  lamdba = +105.67 nm <FT> = +18.1891 <K_x> = +0.4068 <K_d> = -6.8610\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0919 dy = -0.0852 dz = +0.1709 |d|^2 = +0.0449 f = +0.0129\r\n",
       "T00 ERR ...            HOMO-4   -> LUMO+2    : 74.3%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   26 Omega = +11.995510740547 eV  lamdba = +103.37 nm <FT> = +17.5211 <K_x> = +0.2257 <K_d> = -5.7513\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0826 dy = -0.0710 dz = +0.1572 |d|^2 = +0.0366 f = +0.0107\r\n",
+      "T00 ERR ...   S =   26 Omega = +11.995510740546 eV  lamdba = +103.37 nm <FT> = +17.5211 <K_x> = +0.2257 <K_d> = -5.7513\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0826 dy = +0.0710 dz = -0.1572 |d|^2 = +0.0366 f = +0.0107\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+7    : 86.6%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   27 Omega = +12.032056653076 eV  lamdba = +103.06 nm <FT> = +18.3251 <K_x> = +0.8029 <K_d> = -7.0959\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0071 dy = +0.1867 dz = +0.0851 |d|^2 = +0.0421 f = +0.0124\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0071 dy = -0.1867 dz = -0.0851 |d|^2 = +0.0421 f = +0.0124\r\n",
       "T00 ERR ...            HOMO-5   -> LUMO+2    : 88.2%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   28 Omega = +12.050707029808 eV  lamdba = +102.90 nm <FT> = +17.9128 <K_x> = +0.3947 <K_d> = -6.2568\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0545 dy = +0.0129 dz = -0.0233 |d|^2 = +0.0037 f = +0.0011\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0545 dy = -0.0129 dz = +0.0233 |d|^2 = +0.0037 f = +0.0011\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+3    : 58.2%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   29 Omega = +12.371078112667 eV  lamdba = +100.23 nm <FT> = +18.1242 <K_x> = +0.3464 <K_d> = -6.0996\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.3708 dy = +0.0844 dz = -0.1555 |d|^2 = +0.1688 f = +0.0511\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.3708 dy = -0.0844 dz = +0.1555 |d|^2 = +0.1688 f = +0.0511\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   30 Omega = +12.410152042692 eV  lamdba = +99.92 nm <FT> = +18.4759 <K_x> = +0.3072 <K_d> = -6.3729\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0012 dy = -0.1348 dz = -0.0727 |d|^2 = +0.0235 f = +0.0071\r\n",
       "T00 ERR ...            HOMO-3   -> LUMO+1    : 90.3%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   31 Omega = +12.529724263560 eV  lamdba = +98.96 nm <FT> = +19.0212 <K_x> = +0.2823 <K_d> = -6.7738\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0321 dy = +0.0293 dz = -0.0569 |d|^2 = +0.0051 f = +0.0016\r\n",
+      "T00 ERR ...   S =   31 Omega = +12.529724263559 eV  lamdba = +98.96 nm <FT> = +19.0212 <K_x> = +0.2823 <K_d> = -6.7738\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0321 dy = -0.0293 dz = +0.0569 |d|^2 = +0.0051 f = +0.0016\r\n",
       "T00 ERR ...            HOMO-6   -> LUMO+2    : 83.2%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   32 Omega = +13.031157884288 eV  lamdba = +95.16 nm <FT> = +19.0116 <K_x> = +0.5672 <K_d> = -6.5476\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.8987 dy = +0.2055 dz = -0.3772 |d|^2 = +0.9922 f = +0.3168\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.8987 dy = -0.2055 dz = +0.3772 |d|^2 = +0.9922 f = +0.3168\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   33 Omega = +13.196624088841 eV  lamdba = +93.96 nm <FT> = +19.0341 <K_x> = +0.2796 <K_d> = -6.1171\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0510 dy = +0.0297 dz = -0.0701 |d|^2 = +0.0084 f = +0.0027\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0510 dy = -0.0297 dz = +0.0701 |d|^2 = +0.0084 f = +0.0027\r\n",
       "T00 ERR ...            HOMO-5   -> LUMO+3    : 66.6%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   34 Omega = +13.218258725211 eV  lamdba = +93.81 nm <FT> = +19.1141 <K_x> = +0.9014 <K_d> = -6.7973\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.8633 dy = -0.1979 dz = +0.3641 |d|^2 = +0.9170 f = +0.2970\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.8633 dy = +0.1979 dz = -0.3641 |d|^2 = +0.9170 f = +0.2970\r\n",
       "T00 ERR ...            HOMO-6   -> LUMO+1    : 51.5%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   35 Omega = +13.457047828837 eV  lamdba = +92.15 nm <FT> = +19.4582 <K_x> = +0.2947 <K_d> = -6.2959\r\n",
@@ -2163,10 +2163,10 @@
       "T00 ERR ...            HOMO-5   -> LUMO+4    : 52.2%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   36 Omega = +13.490151810181 eV  lamdba = +91.92 nm <FT> = +19.6582 <K_x> = +0.3693 <K_d> = -6.5374\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0000 dy = +0.0001 dz = +0.0003 |d|^2 = +0.0000 f = +0.0000\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0000 dy = -0.0001 dz = -0.0003 |d|^2 = +0.0000 f = +0.0000\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+8    : 98.1%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   37 Omega = +13.528015334159 eV  lamdba = +91.66 nm <FT> = +19.2255 <K_x> = +0.4881 <K_d> = -6.1857\r\n",
+      "T00 ERR ...   S =   37 Omega = +13.528015334160 eV  lamdba = +91.66 nm <FT> = +19.2255 <K_x> = +0.4881 <K_d> = -6.1857\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0010 dy = +0.1556 dz = +0.0833 |d|^2 = +0.0312 f = +0.0103\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+5    : 50.2%\r\n",
       "T00 ERR ... \r\n",
@@ -2175,30 +2175,30 @@
       "T00 ERR ...            HOMO-3   -> LUMO+3    : 90.9%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   39 Omega = +13.696396050091 eV  lamdba = +90.53 nm <FT> = +19.8132 <K_x> = +0.4023 <K_d> = -6.5191\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1061 dy = -0.0964 dz = +0.1916 |d|^2 = +0.0573 f = +0.0192\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1061 dy = +0.0964 dz = -0.1916 |d|^2 = +0.0573 f = +0.0192\r\n",
       "T00 ERR ...            HOMO-7   -> LUMO+0    : 76.8%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   40 Omega = +13.814789502945 eV  lamdba = +89.76 nm <FT> = +19.2527 <K_x> = +0.3399 <K_d> = -5.7778\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0019 dy = -0.1569 dz = -0.0832 |d|^2 = +0.0316 f = +0.0107\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0019 dy = +0.1569 dz = +0.0832 |d|^2 = +0.0316 f = +0.0107\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   41 Omega = +13.838303499684 eV  lamdba = +89.61 nm <FT> = +19.8423 <K_x> = +0.2382 <K_d> = -6.2422\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0081 dy = -0.0045 dz = -0.0224 |d|^2 = +0.0006 f = +0.0002\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0081 dy = +0.0045 dz = +0.0224 |d|^2 = +0.0006 f = +0.0002\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+8    : 84.1%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   42 Omega = +14.107197557260 eV  lamdba = +87.90 nm <FT> = +20.0059 <K_x> = +0.5217 <K_d> = -6.4204\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.9796 dy = -0.2243 dz = +0.4116 |d|^2 = +1.1793 f = +0.4076\r\n",
+      "T00 ERR ...   S =   42 Omega = +14.107197557259 eV  lamdba = +87.90 nm <FT> = +20.0059 <K_x> = +0.5217 <K_d> = -6.4204\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.9796 dy = +0.2243 dz = -0.4116 |d|^2 = +1.1793 f = +0.4076\r\n",
       "T00 ERR ...            HOMO-3   -> LUMO+4    : 88.7%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   43 Omega = +14.229723389708 eV  lamdba = +87.14 nm <FT> = +20.1729 <K_x> = +0.7097 <K_d> = -6.6528\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0036 dy = +0.9747 dz = +0.5200 |d|^2 = +1.2205 f = +0.4255\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0036 dy = -0.9747 dz = -0.5200 |d|^2 = +1.2205 f = +0.4255\r\n",
       "T00 ERR ...            HOMO-4   -> LUMO+4    : 81.0%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   44 Omega = +14.400741691281 eV  lamdba = +86.11 nm <FT> = +20.3325 <K_x> = +0.9191 <K_d> = -6.8508\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0058 dy = -1.3423 dz = -0.7193 |d|^2 = +2.3193 f = +0.8183\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0058 dy = +1.3423 dz = +0.7193 |d|^2 = +2.3193 f = +0.8183\r\n",
       "T00 ERR ...            HOMO-6   -> LUMO+3    : 68.0%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   45 Omega = +14.597323063059 eV  lamdba = +84.95 nm <FT> = +19.8760 <K_x> = +0.2609 <K_d> = -5.5396\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0022 dy = -0.3782 dz = -0.2029 |d|^2 = +0.1842 f = +0.0659\r\n",
+      "T00 ERR ...   S =   45 Omega = +14.597323063060 eV  lamdba = +84.95 nm <FT> = +19.8760 <K_x> = +0.2609 <K_d> = -5.5396\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0022 dy = +0.3782 dz = +0.2029 |d|^2 = +0.1842 f = +0.0659\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+6    : 76.0%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   46 Omega = +14.644745879643 eV  lamdba = +84.67 nm <FT> = +20.8299 <K_x> = +0.3044 <K_d> = -6.4895\r\n",
@@ -2214,7 +2214,7 @@
       "T00 ERR ...            HOMO-2   -> LUMO+7    : 88.7%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   49 Omega = +14.806593903101 eV  lamdba = +83.75 nm <FT> = +20.3404 <K_x> = +0.1638 <K_d> = -5.6977\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0198 dy = -0.0152 dz = +0.0035 |d|^2 = +0.0006 f = +0.0002\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0198 dy = +0.0152 dz = -0.0035 |d|^2 = +0.0006 f = +0.0002\r\n",
       "T00 ERR ...            HOMO-5   -> LUMO+5    : 90.4%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   50 Omega = +14.931630723562 eV  lamdba = +83.05 nm <FT> = +21.0548 <K_x> = +0.4280 <K_d> = -6.5512\r\n",
@@ -2229,8 +2229,8 @@
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.4825 dy = -0.1098 dz = +0.2025 |d|^2 = +0.2859 f = +0.1067\r\n",
       "T00 ERR ...            HOMO-4   -> LUMO+5    : 94.7%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   53 Omega = +15.353381070590 eV  lamdba = +80.76 nm <FT> = +21.3474 <K_x> = +0.4780 <K_d> = -6.4720\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1454 dy = -0.1438 dz = +0.2680 |d|^2 = +0.1137 f = +0.0428\r\n",
+      "T00 ERR ...   S =   53 Omega = +15.353381070589 eV  lamdba = +80.76 nm <FT> = +21.3474 <K_x> = +0.4780 <K_d> = -6.4720\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1454 dy = +0.1438 dz = -0.2680 |d|^2 = +0.1137 f = +0.0428\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+9    : 71.0%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   54 Omega = +15.389211815204 eV  lamdba = +80.58 nm <FT> = +21.6996 <K_x> = +0.2628 <K_d> = -6.5732\r\n",
@@ -2238,66 +2238,66 @@
       "T00 ERR ...            HOMO-7   -> LUMO+2    : 80.1%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   55 Omega = +15.489270308202 eV  lamdba = +80.06 nm <FT> = +21.4245 <K_x> = +0.8508 <K_d> = -6.7859\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0049 dy = -1.2911 dz = -0.6897 |d|^2 = +2.1426 f = +0.8131\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0049 dy = +1.2911 dz = +0.6897 |d|^2 = +2.1426 f = +0.8131\r\n",
       "T00 ERR ...            HOMO-3   -> LUMO+6    : 81.0%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   56 Omega = +15.635680589537 eV  lamdba = +79.31 nm <FT> = +21.3143 <K_x> = +0.1649 <K_d> = -5.8436\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0108 dy = -0.0152 dz = -0.0143 |d|^2 = +0.0006 f = +0.0002\r\n",
       "T00 ERR ...            HOMO-5   -> LUMO+6    : 53.1%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   57 Omega = +15.767401978126 eV  lamdba = +78.64 nm <FT> = +21.5448 <K_x> = +0.4577 <K_d> = -6.2352\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0245 dy = -0.0005 dz = -0.0136 |d|^2 = +0.0008 f = +0.0003\r\n",
+      "T00 ERR ...   S =   57 Omega = +15.767401978125 eV  lamdba = +78.64 nm <FT> = +21.5448 <K_x> = +0.4577 <K_d> = -6.2352\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0245 dy = +0.0005 dz = +0.0136 |d|^2 = +0.0008 f = +0.0003\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+9    : 61.0%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   58 Omega = +15.834088721771 eV  lamdba = +78.31 nm <FT> = +21.5459 <K_x> = +0.6456 <K_d> = -6.3574\r\n",
+      "T00 ERR ...   S =   58 Omega = +15.834088721772 eV  lamdba = +78.31 nm <FT> = +21.5459 <K_x> = +0.6456 <K_d> = -6.3574\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.5748 dy = +0.1298 dz = -0.2398 |d|^2 = +0.4047 f = +0.1570\r\n",
       "T00 ERR ...            HOMO-4   -> LUMO+6    : 70.9%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   59 Omega = +15.979461296500 eV  lamdba = +77.60 nm <FT> = +21.3088 <K_x> = +0.2473 <K_d> = -5.5766\r\n",
+      "T00 ERR ...   S =   59 Omega = +15.979461296499 eV  lamdba = +77.60 nm <FT> = +21.3088 <K_x> = +0.2473 <K_d> = -5.5766\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1045 dy = -0.0888 dz = +0.2123 |d|^2 = +0.0639 f = +0.0250\r\n",
       "T00 ERR ...            HOMO-5   -> LUMO+7    : 90.1%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   60 Omega = +16.182863123889 eV  lamdba = +76.62 nm <FT> = +22.0596 <K_x> = +0.7986 <K_d> = -6.6753\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1710 dy = +0.0370 dz = -0.0697 |d|^2 = +0.0355 f = +0.0141\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1710 dy = -0.0370 dz = +0.0697 |d|^2 = +0.0355 f = +0.0141\r\n",
       "T00 ERR ...            HOMO-3   -> LUMO+7    : 54.8%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   61 Omega = +16.228828115495 eV  lamdba = +76.41 nm <FT> = +22.0371 <K_x> = +0.3747 <K_d> = -6.1830\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0010 dy = -0.0826 dz = -0.0465 |d|^2 = +0.0090 f = +0.0036\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0010 dy = +0.0826 dz = +0.0465 |d|^2 = +0.0090 f = +0.0036\r\n",
       "T00 ERR ...            HOMO-7   -> LUMO+1    : 77.7%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   62 Omega = +16.245587424441 eV  lamdba = +76.33 nm <FT> = +21.7580 <K_x> = +0.5016 <K_d> = -6.0140\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1817 dy = +0.0432 dz = -0.0771 |d|^2 = +0.0408 f = +0.0163\r\n",
+      "T00 ERR ...   S =   62 Omega = +16.245587424440 eV  lamdba = +76.33 nm <FT> = +21.7580 <K_x> = +0.5016 <K_d> = -6.0140\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1817 dy = -0.0432 dz = +0.0771 |d|^2 = +0.0408 f = +0.0163\r\n",
       "T00 ERR ...            HOMO-6   -> LUMO+5    : 66.0%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   63 Omega = +16.278081451858 eV  lamdba = +76.18 nm <FT> = +22.0075 <K_x> = +0.5924 <K_d> = -6.3218\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0045 dy = -0.7977 dz = -0.4232 |d|^2 = +0.8154 f = +0.3252\r\n",
       "T00 ERR ...            HOMO-4   -> LUMO+7    : 58.2%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   64 Omega = +16.682082184781 eV  lamdba = +74.33 nm <FT> = +22.9054 <K_x> = +0.4007 <K_d> = -6.6240\r\n",
+      "T00 ERR ...   S =   64 Omega = +16.682082184780 eV  lamdba = +74.33 nm <FT> = +22.9054 <K_x> = +0.4007 <K_d> = -6.6240\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0006 dy = -0.0002 dz = -0.0007 |d|^2 = +0.0000 f = +0.0000\r\n",
       "T00 ERR ...            HOMO-8   -> LUMO+2    : 96.4%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   65 Omega = +16.792823453935 eV  lamdba = +73.84 nm <FT> = +22.2099 <K_x> = +0.2556 <K_d> = -5.6726\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.7393 dy = +0.1693 dz = -0.3095 |d|^2 = +0.6710 f = +0.2761\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.7393 dy = -0.1693 dz = +0.3095 |d|^2 = +0.6710 f = +0.2761\r\n",
       "T00 ERR ...            HOMO-6   -> LUMO+6    : 80.9%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   66 Omega = +16.955386049351 eV  lamdba = +73.13 nm <FT> = +22.6553 <K_x> = +0.3785 <K_d> = -6.0784\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0016 dy = +0.0297 dz = +0.0164 |d|^2 = +0.0012 f = +0.0005\r\n",
+      "T00 ERR ...   S =   66 Omega = +16.955386049350 eV  lamdba = +73.13 nm <FT> = +22.6553 <K_x> = +0.3785 <K_d> = -6.0784\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0016 dy = -0.0297 dz = -0.0164 |d|^2 = +0.0012 f = +0.0005\r\n",
       "T00 ERR ...            HOMO-6   -> LUMO+7    : 64.4%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   67 Omega = +16.973898716271 eV  lamdba = +73.05 nm <FT> = +22.7832 <K_x> = +0.5101 <K_d> = -6.3193\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.6473 dy = -0.1472 dz = +0.2702 |d|^2 = +0.5137 f = +0.2136\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.6473 dy = +0.1472 dz = -0.2702 |d|^2 = +0.5137 f = +0.2136\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+8    : 59.0%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   68 Omega = +17.207005664713 eV  lamdba = +72.06 nm <FT> = +23.0521 <K_x> = +0.4690 <K_d> = -6.3142\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0013 dy = +0.0582 dz = +0.0332 |d|^2 = +0.0045 f = +0.0019\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0013 dy = -0.0582 dz = -0.0332 |d|^2 = +0.0045 f = +0.0019\r\n",
       "T00 ERR ...            HOMO-8   -> LUMO+1    : 76.7%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   69 Omega = +17.284934242964 eV  lamdba = +71.74 nm <FT> = +23.2221 <K_x> = +0.9927 <K_d> = -6.9299\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1774 dy = -0.1777 dz = +0.3373 |d|^2 = +0.1768 f = +0.0749\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1774 dy = +0.1777 dz = -0.3373 |d|^2 = +0.1768 f = +0.0749\r\n",
       "T00 ERR ...            HOMO-9   -> LUMO+2    : 72.3%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   70 Omega = +17.334356736327 eV  lamdba = +71.53 nm <FT> = +23.6184 <K_x> = +0.2016 <K_d> = -6.4856\r\n",
+      "T00 ERR ...   S =   70 Omega = +17.334356736326 eV  lamdba = +71.53 nm <FT> = +23.6184 <K_x> = +0.2016 <K_d> = -6.4856\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0003 dy = +0.0004 dz = -0.0006 |d|^2 = +0.0000 f = +0.0000\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+10   : 97.2%\r\n",
       "T00 ERR ... \r\n",
@@ -2306,27 +2306,27 @@
       "T00 ERR ...            HOMO-7   -> LUMO+3    : 76.2%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   72 Omega = +17.506559564602 eV  lamdba = +70.83 nm <FT> = +23.4276 <K_x> = +0.5777 <K_d> = -6.4987\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.6554 dy = -0.1498 dz = +0.2747 |d|^2 = +0.5274 f = +0.2262\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.6554 dy = +0.1498 dz = -0.2747 |d|^2 = +0.5274 f = +0.2262\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   73 Omega = +17.658448328796 eV  lamdba = +70.22 nm <FT> = +23.9655 <K_x> = +0.4733 <K_d> = -6.7804\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0208 dy = -0.0073 dz = +0.0351 |d|^2 = +0.0017 f = +0.0007\r\n",
       "T00 ERR ...            HOMO-5   -> LUMO+8    : 67.2%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   74 Omega = +17.832222921434 eV  lamdba = +69.54 nm <FT> = +23.8664 <K_x> = +1.1237 <K_d> = -7.1579\r\n",
+      "T00 ERR ...   S =   74 Omega = +17.832222921435 eV  lamdba = +69.54 nm <FT> = +23.8664 <K_x> = +1.1237 <K_d> = -7.1579\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.4499 dy = +0.4506 dz = -0.8353 |d|^2 = +1.1032 f = +0.4820\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+10   : 64.2%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   75 Omega = +18.021387353090 eV  lamdba = +68.81 nm <FT> = +23.8688 <K_x> = +1.1177 <K_d> = -6.9651\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +1.0245 dy = -0.2335 dz = +0.4279 |d|^2 = +1.2872 f = +0.5683\r\n",
+      "T00 ERR ...   S =   75 Omega = +18.021387353089 eV  lamdba = +68.81 nm <FT> = +23.8688 <K_x> = +1.1177 <K_d> = -6.9651\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -1.0245 dy = +0.2335 dz = -0.4279 |d|^2 = +1.2872 f = +0.5683\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   76 Omega = +18.126425189453 eV  lamdba = +68.41 nm <FT> = +24.4263 <K_x> = +0.5427 <K_d> = -6.8426\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0043 dy = +0.6951 dz = +0.3712 |d|^2 = +0.6209 f = +0.2758\r\n",
+      "T00 ERR ...   S =   76 Omega = +18.126425189454 eV  lamdba = +68.41 nm <FT> = +24.4263 <K_x> = +0.5427 <K_d> = -6.8426\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0043 dy = -0.6951 dz = -0.3712 |d|^2 = +0.6209 f = +0.2758\r\n",
       "T00 ERR ...            HOMO-4   -> LUMO+8    : 74.0%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   77 Omega = +18.280564384457 eV  lamdba = +67.83 nm <FT> = +24.1717 <K_x> = +0.5311 <K_d> = -6.4223\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1432 dy = -0.0751 dz = +0.1472 |d|^2 = +0.0478 f = +0.0214\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1432 dy = +0.0751 dz = -0.1472 |d|^2 = +0.0478 f = +0.0214\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   78 Omega = +18.283982068773 eV  lamdba = +67.82 nm <FT> = +24.4067 <K_x> = +0.2314 <K_d> = -6.3541\r\n",
+      "T00 ERR ...   S =   78 Omega = +18.283982068774 eV  lamdba = +67.82 nm <FT> = +24.4067 <K_x> = +0.2314 <K_d> = -6.3541\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1858 dy = -0.1062 dz = +0.2215 |d|^2 = +0.0949 f = +0.0425\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+11   : 73.1%\r\n",
       "T00 ERR ... \r\n",
@@ -2334,15 +2334,15 @@
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1408 dy = +0.0312 dz = -0.0596 |d|^2 = +0.0243 f = +0.0110\r\n",
       "T00 ERR ...            HOMO-8   -> LUMO+3    : 66.3%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   80 Omega = +18.501034292141 eV  lamdba = +67.02 nm <FT> = +24.0064 <K_x> = +0.3439 <K_d> = -5.8493\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0023 dy = +0.0564 dz = +0.0289 |d|^2 = +0.0040 f = +0.0018\r\n",
+      "T00 ERR ...   S =   80 Omega = +18.501034292140 eV  lamdba = +67.02 nm <FT> = +24.0064 <K_x> = +0.3439 <K_d> = -5.8493\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0023 dy = -0.0564 dz = -0.0289 |d|^2 = +0.0040 f = +0.0018\r\n",
       "T00 ERR ...            HOMO-9   -> LUMO+3    : 76.8%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   81 Omega = +18.554177290447 eV  lamdba = +66.83 nm <FT> = +24.8994 <K_x> = +0.2396 <K_d> = -6.5848\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0004 dy = +0.0007 dz = -0.0015 |d|^2 = +0.0000 f = +0.0000\r\n",
+      "T00 ERR ...   S =   81 Omega = +18.554177290450 eV  lamdba = +66.83 nm <FT> = +24.8994 <K_x> = +0.2396 <K_d> = -6.5848\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0004 dy = -0.0007 dz = +0.0015 |d|^2 = +0.0000 f = +0.0000\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+11   : 95.0%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   82 Omega = +18.557197978773 eV  lamdba = +66.82 nm <FT> = +24.3735 <K_x> = +0.2901 <K_d> = -6.1064\r\n",
+      "T00 ERR ...   S =   82 Omega = +18.557197978771 eV  lamdba = +66.82 nm <FT> = +24.3735 <K_x> = +0.2901 <K_d> = -6.1064\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0010 dy = +0.0364 dz = +0.0211 |d|^2 = +0.0018 f = +0.0008\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+9    : 75.4%\r\n",
       "T00 ERR ... \r\n",
@@ -2354,71 +2354,71 @@
       "T00 ERR ...            HOMO-8   -> LUMO+4    : 81.4%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   85 Omega = +19.036341604843 eV  lamdba = +65.14 nm <FT> = +24.5137 <K_x> = +0.2324 <K_d> = -5.7097\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0018 dy = -0.4329 dz = -0.2321 |d|^2 = +0.2413 f = +0.1125\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0018 dy = +0.4329 dz = +0.2321 |d|^2 = +0.2413 f = +0.1125\r\n",
       "T00 ERR ...            HOMO-7   -> LUMO+5    : 68.3%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   86 Omega = +19.337643363604 eV  lamdba = +64.12 nm <FT> = +25.6226 <K_x> = +0.7317 <K_d> = -7.0166\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0459 dy = +0.0446 dz = -0.0845 |d|^2 = +0.0112 f = +0.0053\r\n",
+      "T00 ERR ...   S =   86 Omega = +19.337643363603 eV  lamdba = +64.12 nm <FT> = +25.6226 <K_x> = +0.7317 <K_d> = -7.0166\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0459 dy = -0.0446 dz = +0.0845 |d|^2 = +0.0112 f = +0.0053\r\n",
       "T00 ERR ...            HOMO-11  -> LUMO+0    : 97.3%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   87 Omega = +19.375432848466 eV  lamdba = +64.00 nm <FT> = +24.9603 <K_x> = +0.5194 <K_d> = -6.1043\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0009 dy = +0.2406 dz = +0.1288 |d|^2 = +0.0745 f = +0.0354\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   88 Omega = +19.387411690275 eV  lamdba = +63.96 nm <FT> = +25.4776 <K_x> = +1.0199 <K_d> = -7.1101\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0008 dy = -0.0020 dz = -0.0015 |d|^2 = +0.0000 f = +0.0000\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0008 dy = +0.0020 dz = +0.0015 |d|^2 = +0.0000 f = +0.0000\r\n",
       "T00 ERR ...            HOMO-10  -> LUMO+0    : 94.7%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   89 Omega = +19.429249581684 eV  lamdba = +63.82 nm <FT> = +25.0586 <K_x> = +0.5572 <K_d> = -6.1865\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0018 dy = +0.5711 dz = +0.3054 |d|^2 = +0.4194 f = +0.1996\r\n",
       "T00 ERR ...            HOMO-7   -> LUMO+6    : 72.4%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   90 Omega = +19.600799803956 eV  lamdba = +63.26 nm <FT> = +25.6622 <K_x> = +0.2669 <K_d> = -6.3282\r\n",
+      "T00 ERR ...   S =   90 Omega = +19.600799803954 eV  lamdba = +63.26 nm <FT> = +25.6622 <K_x> = +0.2669 <K_d> = -6.3282\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0111 dy = +0.0007 dz = +0.0061 |d|^2 = +0.0002 f = +0.0001\r\n",
       "T00 ERR ...            HOMO-5   -> LUMO+9    : 88.5%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   91 Omega = +19.738325317149 eV  lamdba = +62.82 nm <FT> = +25.5643 <K_x> = +0.5672 <K_d> = -6.3932\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.4868 dy = +0.1108 dz = -0.2045 |d|^2 = +0.2911 f = +0.1408\r\n",
+      "T00 ERR ...   S =   91 Omega = +19.738325317148 eV  lamdba = +62.82 nm <FT> = +25.5643 <K_x> = +0.5672 <K_d> = -6.3932\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.4868 dy = -0.1108 dz = +0.2045 |d|^2 = +0.2911 f = +0.1408\r\n",
       "T00 ERR ...            HOMO-7   -> LUMO+7    : 53.0%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   92 Omega = +19.948589094459 eV  lamdba = +62.16 nm <FT> = +25.8196 <K_x> = +0.3256 <K_d> = -6.1965\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0016 dy = +0.0203 dz = +0.0099 |d|^2 = +0.0005 f = +0.0002\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0016 dy = -0.0203 dz = -0.0099 |d|^2 = +0.0005 f = +0.0002\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+12   : 56.7%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   93 Omega = +19.983406443167 eV  lamdba = +62.05 nm <FT> = +25.5231 <K_x> = +0.2049 <K_d> = -5.7447\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1086 dy = -0.0238 dz = +0.0461 |d|^2 = +0.0145 f = +0.0071\r\n",
       "T00 ERR ...            HOMO-9   -> LUMO+5    : 59.3%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   94 Omega = +20.079008421051 eV  lamdba = +61.76 nm <FT> = +25.9249 <K_x> = +0.3583 <K_d> = -6.2042\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0073 dy = +0.3723 dz = +0.2028 |d|^2 = +0.1798 f = +0.0885\r\n",
+      "T00 ERR ...   S =   94 Omega = +20.079008421050 eV  lamdba = +61.76 nm <FT> = +25.9249 <K_x> = +0.3583 <K_d> = -6.2042\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0073 dy = -0.3723 dz = -0.2028 |d|^2 = +0.1798 f = +0.0885\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   95 Omega = +20.083646573409 eV  lamdba = +61.74 nm <FT> = +26.4328 <K_x> = +0.4891 <K_d> = -6.8382\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.3755 dy = +0.0915 dz = -0.1542 |d|^2 = +0.1732 f = +0.0852\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.3755 dy = -0.0915 dz = +0.1542 |d|^2 = +0.1732 f = +0.0852\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+10   : 70.4%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   96 Omega = +20.202989692084 eV  lamdba = +61.38 nm <FT> = +26.1553 <K_x> = +0.5266 <K_d> = -6.4789\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0391 dy = +0.0095 dz = -0.0164 |d|^2 = +0.0019 f = +0.0009\r\n",
+      "T00 ERR ...   S =   96 Omega = +20.202989692083 eV  lamdba = +61.38 nm <FT> = +26.1553 <K_x> = +0.5266 <K_d> = -6.4789\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0391 dy = -0.0095 dz = +0.0164 |d|^2 = +0.0019 f = +0.0009\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   97 Omega = +20.419705422125 eV  lamdba = +60.73 nm <FT> = +26.7498 <K_x> = +0.3174 <K_d> = -6.6475\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1117 dy = -0.1102 dz = +0.2056 |d|^2 = +0.0669 f = +0.0335\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1117 dy = +0.1102 dz = -0.2056 |d|^2 = +0.0669 f = +0.0335\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+13   : 95.8%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   98 Omega = +20.509800195900 eV  lamdba = +60.46 nm <FT> = +26.0093 <K_x> = +0.6194 <K_d> = -6.1189\r\n",
+      "T00 ERR ...   S =   98 Omega = +20.509800195899 eV  lamdba = +60.46 nm <FT> = +26.0093 <K_x> = +0.6194 <K_d> = -6.1189\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0025 dy = -0.6932 dz = -0.3714 |d|^2 = +0.6185 f = +0.3108\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   99 Omega = +20.515415611502 eV  lamdba = +60.44 nm <FT> = +26.4548 <K_x> = +0.1619 <K_d> = -6.1013\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0009 dy = +0.0209 dz = +0.0117 |d|^2 = +0.0006 f = +0.0003\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0009 dy = -0.0209 dz = -0.0117 |d|^2 = +0.0006 f = +0.0003\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+13   : 82.0%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =  100 Omega = +20.593706385430 eV  lamdba = +60.21 nm <FT> = +26.6946 <K_x> = +0.6498 <K_d> = -6.7507\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1239 dy = -0.0289 dz = +0.0513 |d|^2 = +0.0188 f = +0.0095\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1239 dy = +0.0289 dz = -0.0513 |d|^2 = +0.0188 f = +0.0095\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+12   : 69.3%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:27:46 BSE calculation took 14.063429654 seconds.\r\n",
-      "T00 ERR ... 2023-8-25 5:27:46 GWBSE calculation finished \r\n",
+      "T00 ERR ... 2023-9-1 5:25:41 BSE calculation took 14.709379469 seconds.\r\n",
+      "T00 ERR ... 2023-9-1 5:25:41 GWBSE calculation finished \r\n",
       "T00 ERR ... Filter overlap not used in first iteration as it needs a reference state\r\n",
       "T00 ERR ... No State found by tracker using last state: s1\r\n",
-      "T00 ERR ... 2023-8-25 5:27:46 Evaluating staticregion 1\r\n",
-      "T00 ERR ... 2023-8-25 5:27:46 Writing checkpoint to checkpoint_iter_1.hdf5\r\n",
+      "T00 ERR ... 2023-9-1 5:25:41 Evaluating staticregion 1\r\n",
+      "T00 ERR ... 2023-9-1 5:25:41 Writing checkpoint to checkpoint_iter_1.hdf5\r\n",
       "T00 ERR ... Next State is: s1\r\n",
       "T00 ERR ... Reporting job results\r\n",
       "\r\n",
@@ -2429,14 +2429,14 @@
       "T00 ERR ...  Regions created\r\n",
       "T00 ERR ... Id: 0 type: qmregion size: 1 charge[e]= 0\r\n",
       "T00 ERR ... Id: 1 type: staticregion size: 328 charge[e]= -7.26640969617e-14\r\n",
-      "T00 ERR ... 2023-8-25 5:27:46 Writing jobtopology to QMMM/frame_10000/job_1_static/regions.pdb\r\n",
-      "T00 ERR ... 2023-8-25 5:27:46 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n",
-      "T00 ERR ... 2023-8-25 5:27:46 --Inter Region SCF Iteration 1 of 1\r\n",
-      "T00 ERR ... 2023-8-25 5:27:46 Evaluating qmregion 0\r\n",
-      "T00 ERR ... 2023-8-25 5:27:46 Evaluating interaction between qmregion 0 and staticregion 1\r\n",
+      "T00 ERR ... 2023-9-1 5:25:41 Writing jobtopology to QMMM/frame_10000/job_1_static/regions.pdb\r\n",
+      "T00 ERR ... 2023-9-1 5:25:41 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n",
+      "T00 ERR ... 2023-9-1 5:25:41 --Inter Region SCF Iteration 1 of 1\r\n",
+      "T00 ERR ... 2023-9-1 5:25:41 Evaluating qmregion 0\r\n",
+      "T00 ERR ... 2023-9-1 5:25:41 Evaluating interaction between qmregion 0 and staticregion 1\r\n",
       "T00 ERR ... Running DFT calculation\r\n",
-      "T00 ERR ... 2023-8-25 5:27:46 Using 4 threads\r\n",
-      "T00 ERR ... 2023-8-25 5:27:46 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2023-9-1 5:25:41 Using 4 threads\r\n",
+      "T00 ERR ... 2023-9-1 5:25:41 Using native Eigen implementation, no BLAS overload \r\n",
       "T00 ERR ...  Molecule Coordinates [A] \r\n",
       "T00 ERR ...   C   +7.2498 +5.9987 +6.9816\r\n",
       "T00 ERR ...   C   +8.3941 +5.2905 +7.2231\r\n",
@@ -2447,12 +2447,12 @@
       "T00 ERR ...   H   +8.6517 +4.3152 +6.8421\r\n",
       "T00 ERR ...   H   +8.6666 +8.2851 +8.9679\r\n",
       "T00 ERR ...   H   +6.4528 +7.9674 +7.5999\r\n",
-      "T00 ERR ... 2023-8-25 5:27:46 Loaded DFT Basis Set 3-21G with 57 functions\r\n",
-      "T00 ERR ... 2023-8-25 5:27:46 Loaded AUX Basis Set aux-def2-svp with 310 functions\r\n",
-      "T00 ERR ... 2023-8-25 5:27:46 Total number of electrons: 44\r\n",
-      "T00 ERR ... 2023-8-25 5:27:46 Smallest value of AOOverlap matrix is 0.00446806469875\r\n",
-      "T00 ERR ... 2023-8-25 5:27:46 Removed 0 basisfunction from inverse overlap matrix\r\n",
-      "T00 ERR ... 2023-8-25 5:27:46 Convergence Options:\r\n",
+      "T00 ERR ... 2023-9-1 5:25:41 Loaded DFT Basis Set 3-21G with 57 functions\r\n",
+      "T00 ERR ... 2023-9-1 5:25:41 Loaded AUX Basis Set aux-def2-svp with 310 functions\r\n",
+      "T00 ERR ... 2023-9-1 5:25:41 Total number of electrons: 44\r\n",
+      "T00 ERR ... 2023-9-1 5:25:41 Smallest value of AOOverlap matrix is 0.00446806469875\r\n",
+      "T00 ERR ... 2023-9-1 5:25:41 Removed 0 basisfunction from inverse overlap matrix\r\n",
+      "T00 ERR ... 2023-9-1 5:25:41 Convergence Options:\r\n",
       "T00 ERR ... \t\t Delta E [Ha]: 1e-07\r\n",
       "T00 ERR ... \t\t DIIS max error: 1e-07\r\n",
       "T00 ERR ... \t\t DIIS histlength: 20\r\n",
@@ -2462,10 +2462,10 @@
       "T00 ERR ... \t\t Levelshift[Ha]: 0\r\n",
       "T00 ERR ... \t\t Levelshift end: 0.2\r\n",
       "T00 ERR ... \t\t Mixing Parameter alpha: 0.7\r\n",
-      "T00 ERR ... 2023-8-25 5:27:46 Setup invariant parts of Electron Repulsion integrals \r\n",
-      "T00 ERR ... 2023-8-25 5:27:46 Constructed independent particle hamiltonian \r\n",
-      "T00 ERR ... 2023-8-25 5:27:46 Nuclear Repulsion Energy is 206.268375\r\n",
-      "T00 ERR ... 2023-8-25 5:27:46 2952 External sites\r\n",
+      "T00 ERR ... 2023-9-1 5:25:42 Setup invariant parts of Electron Repulsion integrals \r\n",
+      "T00 ERR ... 2023-9-1 5:25:42 Constructed independent particle hamiltonian \r\n",
+      "T00 ERR ... 2023-9-1 5:25:42 Nuclear Repulsion Energy is 206.268375\r\n",
+      "T00 ERR ... 2023-9-1 5:25:42 2952 External sites\r\n",
       "T00 ERR ...  Name      Coordinates[a0]     charge[e]         dipole[e*a0]    \r\n",
       "T00 ERR ...   C   +18.3248 +17.5402 +34.3429   -0.1516   +0.0000 +0.0000 +0.0000\r\n",
       "T00 ERR ...   C   +18.6044 +20.1066 +34.4454   -0.2050   +0.0000 +0.0000 +0.0000\r\n",
@@ -2519,96 +2519,96 @@
       "T00 ERR ...   C   +20.3070 +16.9618 -14.4877   -0.1503   +0.0000 +0.0000 +0.0000\r\n",
       "T00 ERR ...               ... (2902 sites not displayed)\r\n",
       "\r\n",
-      "T00 ERR ... 2023-8-25 5:27:47 Filled DFT external multipole potential matrix\r\n",
-      "T00 ERR ... 2023-8-25 5:27:47 Nuclei-external site interaction energy 0.0020705494\r\n",
-      "T00 ERR ... 2023-8-25 5:27:47 Using hybrid functional with alpha=0.25\r\n",
-      "T00 ERR ... 2023-8-25 5:27:48 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
-      "T00 ERR ... 2023-8-25 5:27:48 Setup Initial Guess using: atom\r\n",
-      "T00 ERR ... 2023-8-25 5:27:48 Calculating atom density for Cadding at \r\n",
+      "T00 ERR ... 2023-9-1 5:25:43 Filled DFT external multipole potential matrix\r\n",
+      "T00 ERR ... 2023-9-1 5:25:43 Nuclei-external site interaction energy 0.0020705494\r\n",
+      "T00 ERR ... 2023-9-1 5:25:43 Using hybrid functional with alpha=0.25\r\n",
+      "T00 ERR ... 2023-9-1 5:25:43 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
+      "T00 ERR ... 2023-9-1 5:25:43 Setup Initial Guess using: atom\r\n",
+      "T00 ERR ... 2023-9-1 5:25:43 Calculating atom density for Cadding at \r\n",
       " position\r\n",
       "\r\n",
-      "T00 ERR ... 2023-8-25 5:27:49 Calculating atom density for Sadding at \r\n",
+      "T00 ERR ... 2023-9-1 5:25:44 Calculating atom density for Sadding at \r\n",
       " position\r\n",
       "\r\n",
-      "T00 ERR ... 2023-8-25 5:27:50 Calculating atom density for Hadding at \r\n",
+      "T00 ERR ... 2023-9-1 5:25:45 Calculating atom density for Hadding at \r\n",
       " position\r\n",
       "\r\n",
-      "T00 ERR ... 2023-8-25 5:27:51 STARTING SCF cycle\r\n",
+      "T00 ERR ... 2023-9-1 5:25:46 STARTING SCF cycle\r\n",
       "T00 ERR ...  --------------------------------------------------------------------------\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:27:51 Iteration 1 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:27:51 Total Energy -550.085568308\r\n",
-      "T00 ERR ... 2023-8-25 5:27:51 DIIs error 0.199813686901\r\n",
-      "T00 ERR ... 2023-8-25 5:27:51 Delta Etot 0\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:27:51 Iteration 2 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:27:51 Total Energy -550.149966224\r\n",
-      "T00 ERR ... 2023-8-25 5:27:51 DIIs error 0.1259487816\r\n",
-      "T00 ERR ... 2023-8-25 5:27:51 Delta Etot -0.0643979164361\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:27:51 Iteration 3 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:27:52 Total Energy -550.183102233\r\n",
-      "T00 ERR ... 2023-8-25 5:27:52 DIIs error 0.0830856173014\r\n",
-      "T00 ERR ... 2023-8-25 5:27:52 Delta Etot -0.0331360088483\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:27:52 Iteration 4 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:27:52 Total Energy -550.248482102\r\n",
-      "T00 ERR ... 2023-8-25 5:27:52 DIIs error 0.0178593731331\r\n",
-      "T00 ERR ... 2023-8-25 5:27:52 Delta Etot -0.0653798694802\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:27:52 Iteration 5 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:27:52 Total Energy -550.249359132\r\n",
-      "T00 ERR ... 2023-8-25 5:27:52 DIIs error 0.0151290032434\r\n",
-      "T00 ERR ... 2023-8-25 5:27:52 Delta Etot -0.000877030218589\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:27:52 Iteration 6 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:27:53 Total Energy -550.251505345\r\n",
-      "T00 ERR ... 2023-8-25 5:27:53 DIIs error 0.00316902860078\r\n",
-      "T00 ERR ... 2023-8-25 5:27:53 Delta Etot -0.00214621286466\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:27:53 Iteration 7 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:27:53 Total Energy -550.251335563\r\n",
-      "T00 ERR ... 2023-8-25 5:27:53 DIIs error 0.00439598524425\r\n",
-      "T00 ERR ... 2023-8-25 5:27:53 Delta Etot 0.000169782598846\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:27:53 Iteration 8 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:27:54 Total Energy -550.251637988\r\n",
-      "T00 ERR ... 2023-8-25 5:27:54 DIIs error 0.000892710692505\r\n",
-      "T00 ERR ... 2023-8-25 5:27:54 Delta Etot -0.000302425524751\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:27:54 Iteration 9 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:27:54 Total Energy -550.251646292\r\n",
-      "T00 ERR ... 2023-8-25 5:27:54 DIIs error 1.59060069719e-05\r\n",
-      "T00 ERR ... 2023-8-25 5:27:54 Delta Etot -8.30335011415e-06\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:27:54 Iteration 10 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:27:54 Total Energy -550.251646294\r\n",
-      "T00 ERR ... 2023-8-25 5:27:54 DIIs error 9.32906562111e-06\r\n",
-      "T00 ERR ... 2023-8-25 5:27:54 Delta Etot -2.04704520002e-09\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:27:54 Iteration 11 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:27:55 Total Energy -550.251646294\r\n",
-      "T00 ERR ... 2023-8-25 5:27:55 DIIs error 3.19171037856e-06\r\n",
-      "T00 ERR ... 2023-8-25 5:27:55 Delta Etot -7.31347427063e-10\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:27:55 Iteration 12 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:27:55 Total Energy -550.251646295\r\n",
-      "T00 ERR ... 2023-8-25 5:27:55 DIIs error 3.41304243996e-07\r\n",
-      "T00 ERR ... 2023-8-25 5:27:55 Delta Etot -1.22213350551e-10\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:27:55 Iteration 13 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:27:55 Total Energy -550.251646295\r\n",
-      "T00 ERR ... 2023-8-25 5:27:55 DIIs error 2.12495324127e-07\r\n",
-      "T00 ERR ... 2023-8-25 5:27:55 Delta Etot -4.32009983342e-12\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:27:55 Iteration 14 of 100\r\n",
-      "T00 ERR ... 2023-8-25 5:27:56 Total Energy -550.251646295\r\n",
-      "T00 ERR ... 2023-8-25 5:27:56 DIIs error 2.27911822848e-08\r\n",
-      "T00 ERR ... 2023-8-25 5:27:56 Delta Etot 6.8212102633e-13\r\n",
-      "T00 ERR ... 2023-8-25 5:27:56 Total Energy has converged to 6.82121026e-13[Ha] after 14 iterations. DIIS error is converged up to 2.27911823e-08\r\n",
-      "T00 ERR ... 2023-8-25 5:27:56 Final Single Point Energy -550.251646295 Ha\r\n",
-      "T00 ERR ... 2023-8-25 5:27:56 Final Local Exc contribution -36.714180508 Ha\r\n",
-      "T00 ERR ... 2023-8-25 5:27:56 Final Non Local Ex contribution -11.5452624665 Ha\r\n",
+      "T00 ERR ... 2023-9-1 5:25:46 Iteration 1 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:25:46 Total Energy -550.085568308\r\n",
+      "T00 ERR ... 2023-9-1 5:25:46 DIIs error 0.199813686901\r\n",
+      "T00 ERR ... 2023-9-1 5:25:46 Delta Etot 0\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:25:46 Iteration 2 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:25:46 Total Energy -550.149966224\r\n",
+      "T00 ERR ... 2023-9-1 5:25:46 DIIs error 0.1259487816\r\n",
+      "T00 ERR ... 2023-9-1 5:25:46 Delta Etot -0.0643979164355\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:25:46 Iteration 3 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:25:47 Total Energy -550.183102233\r\n",
+      "T00 ERR ... 2023-9-1 5:25:47 DIIs error 0.0830856173014\r\n",
+      "T00 ERR ... 2023-9-1 5:25:47 Delta Etot -0.033136008848\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:25:47 Iteration 4 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:25:47 Total Energy -550.248482102\r\n",
+      "T00 ERR ... 2023-9-1 5:25:47 DIIs error 0.0178593731331\r\n",
+      "T00 ERR ... 2023-9-1 5:25:47 Delta Etot -0.0653798694809\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:25:47 Iteration 5 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:25:47 Total Energy -550.249359132\r\n",
+      "T00 ERR ... 2023-9-1 5:25:47 DIIs error 0.0151290032434\r\n",
+      "T00 ERR ... 2023-9-1 5:25:47 Delta Etot -0.000877030217225\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:25:47 Iteration 6 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:25:48 Total Energy -550.251505345\r\n",
+      "T00 ERR ... 2023-9-1 5:25:48 DIIs error 0.00316902860081\r\n",
+      "T00 ERR ... 2023-9-1 5:25:48 Delta Etot -0.00214621286432\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:25:48 Iteration 7 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:25:48 Total Energy -550.251335563\r\n",
+      "T00 ERR ... 2023-9-1 5:25:48 DIIs error 0.00439598524426\r\n",
+      "T00 ERR ... 2023-9-1 5:25:48 Delta Etot 0.000169782596913\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:25:48 Iteration 8 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:25:48 Total Energy -550.251637988\r\n",
+      "T00 ERR ... 2023-9-1 5:25:48 DIIs error 0.000892710693118\r\n",
+      "T00 ERR ... 2023-9-1 5:25:48 Delta Etot -0.000302425525206\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:25:48 Iteration 9 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:25:49 Total Energy -550.251646292\r\n",
+      "T00 ERR ... 2023-9-1 5:25:49 DIIs error 1.59060069568e-05\r\n",
+      "T00 ERR ... 2023-9-1 5:25:49 Delta Etot -8.30334909097e-06\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:25:49 Iteration 10 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:25:49 Total Energy -550.251646294\r\n",
+      "T00 ERR ... 2023-9-1 5:25:49 DIIs error 9.32906563018e-06\r\n",
+      "T00 ERR ... 2023-9-1 5:25:49 Delta Etot -2.04863681574e-09\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:25:49 Iteration 11 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:25:49 Total Energy -550.251646294\r\n",
+      "T00 ERR ... 2023-9-1 5:25:49 DIIs error 3.19171036956e-06\r\n",
+      "T00 ERR ... 2023-9-1 5:25:49 Delta Etot -7.29301063984e-10\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:25:49 Iteration 12 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:25:50 Total Energy -550.251646295\r\n",
+      "T00 ERR ... 2023-9-1 5:25:50 DIIs error 3.41304245409e-07\r\n",
+      "T00 ERR ... 2023-9-1 5:25:50 Delta Etot -1.23009158415e-10\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:25:50 Iteration 13 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:25:50 Total Energy -550.251646295\r\n",
+      "T00 ERR ... 2023-9-1 5:25:50 DIIs error 2.12495321882e-07\r\n",
+      "T00 ERR ... 2023-9-1 5:25:50 Delta Etot -3.41060513165e-12\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2023-9-1 5:25:50 Iteration 14 of 100\r\n",
+      "T00 ERR ... 2023-9-1 5:25:50 Total Energy -550.251646295\r\n",
+      "T00 ERR ... 2023-9-1 5:25:50 DIIs error 2.2791185413e-08\r\n",
+      "T00 ERR ... 2023-9-1 5:25:50 Delta Etot -4.54747350886e-13\r\n",
+      "T00 ERR ... 2023-9-1 5:25:50 Total Energy has converged to -4.54747351e-13[Ha] after 14 iterations. DIIS error is converged up to 2.27911854e-08\r\n",
+      "T00 ERR ... 2023-9-1 5:25:50 Final Single Point Energy -550.251646295 Ha\r\n",
+      "T00 ERR ... 2023-9-1 5:25:50 Final Local Exc contribution -36.714180508 Ha\r\n",
+      "T00 ERR ... 2023-9-1 5:25:50 Final Non Local Ex contribution -11.5452624665 Ha\r\n",
       "T00 ERR ...   Orbital energies: \r\n",
       "T00 ERR ...   index occupation energy(Hartree) \r\n",
       "T00 ERR ...      0      2   -88.9723078261\r\n",
@@ -2668,17 +2668,17 @@
       "T00 ERR ...     54      0   +1.6255836440\r\n",
       "T00 ERR ...     55      0   +1.8651641973\r\n",
       "T00 ERR ...     56      0   +1.9759184857\r\n",
-      "T00 ERR ... 2023-8-25 5:27:56 Electric Dipole is[e*bohr]:\r\n",
+      "T00 ERR ... 2023-9-1 5:25:50 Electric Dipole is[e*bohr]:\r\n",
       "\t\t dx=-0.244286847414\r\n",
       "\t\t dy=0.0461309778123\r\n",
-      "\t\t dz=-0.127185037773\r\n",
+      "\t\t dz=-0.127185037772\r\n",
       "T00 ERR ... Writing result to temp.orb\r\n",
-      "T00 ERR ... 2023-8-25 5:27:56 DFT calculation took 9.673524898 seconds.\r\n",
-      "T00 ERR ... 2023-8-25 5:27:56 RPA level range [0:56]\r\n",
-      "T00 ERR ... 2023-8-25 5:27:56 GW  level range [0:56]\r\n",
-      "T00 ERR ... 2023-8-25 5:27:56 BSE level range occ[0:21]  virt[22:56]\r\n",
+      "T00 ERR ... 2023-9-1 5:25:50 DFT calculation took 8.975569811 seconds.\r\n",
+      "T00 ERR ... 2023-9-1 5:25:50 RPA level range [0:56]\r\n",
+      "T00 ERR ... 2023-9-1 5:25:50 GW  level range [0:56]\r\n",
+      "T00 ERR ... 2023-9-1 5:25:50 BSE level range occ[0:21]  virt[22:56]\r\n",
       "T00 ERR ...  BSE type: full\r\n",
-      "T00 ERR ... 2023-8-25 5:27:56 BSE Hamiltonian has size 1540x1540\r\n",
+      "T00 ERR ... 2023-9-1 5:25:50 BSE Hamiltonian has size 1540x1540\r\n",
       "T00 ERR ...  BSE without Hqp offdiagonal elements\r\n",
       "T00 ERR ...  Running GW as: G0W0\r\n",
       "T00 ERR ...  qp_sc_limit [Hartree]: 1e-05\r\n",
@@ -2693,9 +2693,9 @@
       "T00 ERR ...  QP solver: grid\r\n",
       "T00 ERR ...  QP grid steps: 1001\r\n",
       "T00 ERR ...  QP grid spacing: 0.001\r\n",
-      "T00 ERR ... 2023-8-25 5:27:56 Using 4 threads\r\n",
-      "T00 ERR ... 2023-8-25 5:27:56 Using native Eigen implementation, no BLAS overload \r\n",
-      "T00 ERR ... 2023-8-25 5:27:56 Molecule Coordinates [A] \r\n",
+      "T00 ERR ... 2023-9-1 5:25:50 Using 4 threads\r\n",
+      "T00 ERR ... 2023-9-1 5:25:50 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2023-9-1 5:25:50 Molecule Coordinates [A] \r\n",
       "T00 ERR ...     0    C   7.2498 5.9987 6.9816\r\n",
       "T00 ERR ...     1    C   8.3941 5.2905 7.2231\r\n",
       "T00 ERR ...     2    S   9.4238 6.1259 8.2255\r\n",
@@ -2705,20 +2705,20 @@
       "T00 ERR ...     6    H   8.6517 4.3152 6.8421\r\n",
       "T00 ERR ...     7    H   8.6666 8.2851 8.9679\r\n",
       "T00 ERR ...     8    H   6.4528 7.9674 7.5999\r\n",
-      "T00 ERR ... 2023-8-25 5:27:56 DFT data was created by xtp\r\n",
-      "T00 ERR ... 2023-8-25 5:27:56 Loaded DFT Basis Set 3-21G\r\n",
-      "T00 ERR ... 2023-8-25 5:27:56 Filled DFT Basis of size 57\r\n",
-      "T00 ERR ... 2023-8-25 5:27:56 Loaded Auxbasis Set aux-def2-svp\r\n",
-      "T00 ERR ... 2023-8-25 5:27:56 Filled Auxbasis of size 310\r\n",
-      "T00 ERR ... 2023-8-25 5:27:56 Calculating Mmn_beta (3-center-repulsion x orbitals)  \r\n",
-      "T00 ERR ... 2023-8-25 5:27:56 Calculated Mmn_beta (3-center-repulsion x orbitals)  \r\n",
-      "T00 ERR ... 2023-8-25 5:27:56 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH\r\n",
-      "T00 ERR ... 2023-8-25 5:27:56 Set hybrid exchange factor: 0.25\r\n",
-      "T00 ERR ... 2023-8-25 5:27:56 Calculated exchange-correlation expectation values \r\n",
-      "T00 ERR ... 2023-8-25 5:27:56 Calculated Hartree exchange contribution\r\n",
-      "T00 ERR ... 2023-8-25 5:27:56 Scissor shifting DFT energies by: 0 Hrt\r\n",
-      "T00 ERR ... 2023-8-25 5:27:58 Not converged PQP states are:0\r\n",
-      "T00 ERR ... 2023-8-25 5:27:58 Increase the grid search interval\r\n",
+      "T00 ERR ... 2023-9-1 5:25:50 DFT data was created by xtp\r\n",
+      "T00 ERR ... 2023-9-1 5:25:50 Loaded DFT Basis Set 3-21G\r\n",
+      "T00 ERR ... 2023-9-1 5:25:50 Filled DFT Basis of size 57\r\n",
+      "T00 ERR ... 2023-9-1 5:25:50 Loaded Auxbasis Set aux-def2-svp\r\n",
+      "T00 ERR ... 2023-9-1 5:25:50 Filled Auxbasis of size 310\r\n",
+      "T00 ERR ... 2023-9-1 5:25:50 Calculating Mmn_beta (3-center-repulsion x orbitals)  \r\n",
+      "T00 ERR ... 2023-9-1 5:25:51 Calculated Mmn_beta (3-center-repulsion x orbitals)  \r\n",
+      "T00 ERR ... 2023-9-1 5:25:51 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH\r\n",
+      "T00 ERR ... 2023-9-1 5:25:51 Set hybrid exchange factor: 0.25\r\n",
+      "T00 ERR ... 2023-9-1 5:25:51 Calculated exchange-correlation expectation values \r\n",
+      "T00 ERR ... 2023-9-1 5:25:51 Calculated Hartree exchange contribution\r\n",
+      "T00 ERR ... 2023-9-1 5:25:51 Scissor shifting DFT energies by: 0 Hrt\r\n",
+      "T00 ERR ... 2023-9-1 5:25:53 Not converged PQP states are:0\r\n",
+      "T00 ERR ... 2023-9-1 5:25:53 Increase the grid search interval\r\n",
       "T00 ERR ...   ====== Perturbative quasiparticle energies (Hartree) ====== \r\n",
       "T00 ERR ...    DeltaHLGap = +0.166652 Hartree\r\n",
       "T00 ERR ...   Level =    0 DFT = -88.9723 VXC = -4.8359 S-X = -7.2740 S-C = -11.0373 GWA = -102.4478\r\n",
@@ -2778,8 +2778,8 @@
       "T00 ERR ...   Level =   54 DFT = +1.6256 VXC = -0.3929 S-X = -0.1275 S-C = -0.0612 GWA = +1.8298\r\n",
       "T00 ERR ...   Level =   55 DFT = +1.8652 VXC = -0.3878 S-X = -0.1149 S-C = +0.0083 GWA = +2.1464\r\n",
       "T00 ERR ...   Level =   56 DFT = +1.9759 VXC = -0.3805 S-X = -0.1061 S-C = -0.0419 GWA = +2.2084\r\n",
-      "T00 ERR ... 2023-8-25 5:27:58 Calculated offdiagonal part of Sigma  \r\n",
-      "T00 ERR ... 2023-8-25 5:27:58 Full quasiparticle Hamiltonian  \r\n",
+      "T00 ERR ... 2023-9-1 5:25:53 Calculated offdiagonal part of Sigma  \r\n",
+      "T00 ERR ... 2023-9-1 5:25:53 Full quasiparticle Hamiltonian  \r\n",
       "T00 ERR ...   ====== Diagonalized quasiparticle energies (Hartree) ====== \r\n",
       "T00 ERR ...   Level =    0 PQP = -102.447805 DQP = -102.447831 \r\n",
       "T00 ERR ...   Level =    1 PQP = -10.513718 DQP = -10.514032 \r\n",
@@ -2838,31 +2838,31 @@
       "T00 ERR ...   Level =   54 PQP = +1.829840 DQP = +1.835975 \r\n",
       "T00 ERR ...   Level =   55 PQP = +2.146378 DQP = +2.156691 \r\n",
       "T00 ERR ...   Level =   56 PQP = +2.208405 DQP = +2.233251 \r\n",
-      "T00 ERR ... 2023-8-25 5:27:58 Diagonalized QP Hamiltonian  \r\n",
-      "T00 ERR ... 2023-8-25 5:27:58 GW calculation took 2.076776784 seconds.\r\n",
-      "T00 ERR ... 2023-8-25 5:27:58 Setup Full triplet hamiltonian \r\n",
-      "T00 ERR ... 2023-8-25 5:27:58 Davidson Solver using 4 threads.\r\n",
-      "T00 ERR ... 2023-8-25 5:27:58 Tolerance : 0.0001\r\n",
-      "T00 ERR ... 2023-8-25 5:27:58 DPR Correction\r\n",
-      "T00 ERR ... 2023-8-25 5:27:58 Matrix size : 1540x1540\r\n",
-      "T00 ERR ... 2023-8-25 5:27:58 iter\tSearch Space\tNorm\r\n",
-      "T00 ERR ... 2023-8-25 5:27:59    0          200 \t 7.96e-02 \t  0.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:28:0    1          310 \t 1.04e-02 \t  0.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:28:2    2          420 \t 6.95e-04 \t 46.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:28:5    3          482 \t 5.87e-05 \t 100.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:28:5 Davidson converged after 3 iterations.\r\n",
-      "T00 ERR ... 2023-8-25 5:28:5-----------------------------------\r\n",
-      "T00 ERR ... 2023-8-25 5:28:5- Davidson ran for 6.788343478secs.\r\n",
-      "T00 ERR ... 2023-8-25 5:28:5-----------------------------------\r\n",
-      "T00 ERR ... 2023-8-25 5:28:5 Solved BSE for triplets \r\n",
+      "T00 ERR ... 2023-9-1 5:25:53 Diagonalized QP Hamiltonian  \r\n",
+      "T00 ERR ... 2023-9-1 5:25:53 GW calculation took 2.031159619 seconds.\r\n",
+      "T00 ERR ... 2023-9-1 5:25:53 Setup Full triplet hamiltonian \r\n",
+      "T00 ERR ... 2023-9-1 5:25:53 Davidson Solver using 4 threads.\r\n",
+      "T00 ERR ... 2023-9-1 5:25:53 Tolerance : 0.0001\r\n",
+      "T00 ERR ... 2023-9-1 5:25:53 DPR Correction\r\n",
+      "T00 ERR ... 2023-9-1 5:25:53 Matrix size : 1540x1540\r\n",
+      "T00 ERR ... 2023-9-1 5:25:53 iter\tSearch Space\tNorm\r\n",
+      "T00 ERR ... 2023-9-1 5:25:53    0          200 \t 7.96e-02 \t  0.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:25:55    1          310 \t 1.04e-02 \t  0.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:25:57    2          420 \t 6.95e-04 \t 46.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:26:0    3          482 \t 5.87e-05 \t 100.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:26:0 Davidson converged after 3 iterations.\r\n",
+      "T00 ERR ... 2023-9-1 5:26:0-----------------------------------\r\n",
+      "T00 ERR ... 2023-9-1 5:26:0- Davidson ran for 6.888935834secs.\r\n",
+      "T00 ERR ... 2023-9-1 5:26:0-----------------------------------\r\n",
+      "T00 ERR ... 2023-9-1 5:26:0 Solved BSE for triplets \r\n",
       "T00 ERR ...   ====== triplet energies (eV) ====== \r\n",
-      "T00 ERR ...   T =    1 Omega = +3.818144274952 eV  lamdba = +324.77 nm <FT> = +12.4646 <K_d> = -8.6464\r\n",
+      "T00 ERR ...   T =    1 Omega = +3.818144274953 eV  lamdba = +324.77 nm <FT> = +12.4646 <K_d> = -8.6464\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+0    : 95.0%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =    2 Omega = +4.700383803468 eV  lamdba = +263.81 nm <FT> = +12.1069 <K_d> = -7.4065\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+0    : 95.0%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =    3 Omega = +6.160338379652 eV  lamdba = +201.29 nm <FT> = +14.1197 <K_d> = -7.9594\r\n",
+      "T00 ERR ...   T =    3 Omega = +6.160338379653 eV  lamdba = +201.29 nm <FT> = +14.1197 <K_d> = -7.9594\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+2    : 62.0%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =    4 Omega = +6.724265668356 eV  lamdba = +184.41 nm <FT> = +14.2503 <K_d> = -7.5260\r\n",
@@ -2886,7 +2886,7 @@
       "T00 ERR ...   T =   10 Omega = +8.868063186402 eV  lamdba = +139.83 nm <FT> = +16.9033 <K_d> = -8.0353\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+1    : 65.9%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   11 Omega = +8.895186988330 eV  lamdba = +139.40 nm <FT> = +15.7561 <K_d> = -6.8609\r\n",
+      "T00 ERR ...   T =   11 Omega = +8.895186988329 eV  lamdba = +139.40 nm <FT> = +15.7561 <K_d> = -6.8609\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+4    : 71.5%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   12 Omega = +8.968190542032 eV  lamdba = +138.27 nm <FT> = +15.4781 <K_d> = -6.5099\r\n",
@@ -2903,7 +2903,7 @@
       "T00 ERR ...   T =   16 Omega = +9.884802814828 eV  lamdba = +125.45 nm <FT> = +17.0629 <K_d> = -7.1781\r\n",
       "T00 ERR ...            HOMO-6   -> LUMO+0    : 88.0%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   17 Omega = +10.108273903769 eV  lamdba = +122.67 nm <FT> = +16.3849 <K_d> = -6.2767\r\n",
+      "T00 ERR ...   T =   17 Omega = +10.108273903770 eV  lamdba = +122.67 nm <FT> = +16.3849 <K_d> = -6.2767\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+5    : 84.5%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   18 Omega = +10.365480657141 eV  lamdba = +119.63 nm <FT> = +16.6468 <K_d> = -6.2813\r\n",
@@ -2916,7 +2916,7 @@
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   21 Omega = +10.898920646066 eV  lamdba = +113.77 nm <FT> = +17.6234 <K_d> = -6.7245\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   22 Omega = +11.003482183132 eV  lamdba = +112.69 nm <FT> = +17.1337 <K_d> = -6.1302\r\n",
+      "T00 ERR ...   T =   22 Omega = +11.003482183133 eV  lamdba = +112.69 nm <FT> = +17.1337 <K_d> = -6.1302\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   23 Omega = +11.042506156230 eV  lamdba = +112.29 nm <FT> = +17.8604 <K_d> = -6.8179\r\n",
       "T00 ERR ...            HOMO-5   -> LUMO+2    : 69.6%\r\n",
@@ -2925,7 +2925,7 @@
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   25 Omega = +11.126230816243 eV  lamdba = +111.45 nm <FT> = +18.3692 <K_d> = -7.2430\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   26 Omega = +11.331272108259 eV  lamdba = +109.43 nm <FT> = +17.6818 <K_d> = -6.3505\r\n",
+      "T00 ERR ...   T =   26 Omega = +11.331272108260 eV  lamdba = +109.43 nm <FT> = +17.6818 <K_d> = -6.3505\r\n",
       "T00 ERR ...            HOMO-5   -> LUMO+1    : 50.4%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   27 Omega = +11.508735747249 eV  lamdba = +107.74 nm <FT> = +18.6907 <K_d> = -7.1819\r\n",
@@ -2943,7 +2943,7 @@
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   33 Omega = +12.157545907923 eV  lamdba = +101.99 nm <FT> = +20.0727 <K_d> = -7.9151\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   34 Omega = +12.211215681369 eV  lamdba = +101.55 nm <FT> = +19.0990 <K_d> = -6.8878\r\n",
+      "T00 ERR ...   T =   34 Omega = +12.211215681370 eV  lamdba = +101.55 nm <FT> = +19.0990 <K_d> = -6.8878\r\n",
       "T00 ERR ...            HOMO-6   -> LUMO+2    : 51.7%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   35 Omega = +12.260441434391 eV  lamdba = +101.14 nm <FT> = +20.2778 <K_d> = -8.0173\r\n",
@@ -2951,27 +2951,27 @@
       "T00 ERR ...   T =   36 Omega = +12.531466277604 eV  lamdba = +98.95 nm <FT> = +19.3627 <K_d> = -6.8312\r\n",
       "T00 ERR ...            HOMO-6   -> LUMO+1    : 52.8%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   37 Omega = +12.710559787059 eV  lamdba = +97.56 nm <FT> = +19.5523 <K_d> = -6.8418\r\n",
+      "T00 ERR ...   T =   37 Omega = +12.710559787058 eV  lamdba = +97.56 nm <FT> = +19.5523 <K_d> = -6.8418\r\n",
       "T00 ERR ...            HOMO-5   -> LUMO+4    : 64.2%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   38 Omega = +12.850544800578 eV  lamdba = +96.49 nm <FT> = +20.3996 <K_d> = -7.5491\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   39 Omega = +13.150170832344 eV  lamdba = +94.30 nm <FT> = +19.7722 <K_d> = -6.6221\r\n",
+      "T00 ERR ...   T =   39 Omega = +13.150170832342 eV  lamdba = +94.30 nm <FT> = +19.7722 <K_d> = -6.6221\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+8    : 92.1%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   40 Omega = +13.189696254018 eV  lamdba = +94.01 nm <FT> = +20.6157 <K_d> = -7.4260\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   41 Omega = +13.242730669188 eV  lamdba = +93.64 nm <FT> = +19.6448 <K_d> = -6.4020\r\n",
+      "T00 ERR ...   T =   41 Omega = +13.242730669187 eV  lamdba = +93.64 nm <FT> = +19.6448 <K_d> = -6.4020\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   42 Omega = +13.364411234681 eV  lamdba = +92.78 nm <FT> = +19.6325 <K_d> = -6.2681\r\n",
+      "T00 ERR ...   T =   42 Omega = +13.364411234682 eV  lamdba = +92.78 nm <FT> = +19.6325 <K_d> = -6.2681\r\n",
       "T00 ERR ...            HOMO-7   -> LUMO+0    : 69.5%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   43 Omega = +13.573118670495 eV  lamdba = +91.36 nm <FT> = +19.5459 <K_d> = -5.9728\r\n",
+      "T00 ERR ...   T =   43 Omega = +13.573118670494 eV  lamdba = +91.36 nm <FT> = +19.5459 <K_d> = -5.9728\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+5    : 77.2%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   44 Omega = +13.748499637786 eV  lamdba = +90.19 nm <FT> = +19.6110 <K_d> = -5.8625\r\n",
+      "T00 ERR ...   T =   44 Omega = +13.748499637785 eV  lamdba = +90.19 nm <FT> = +19.6110 <K_d> = -5.8625\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   45 Omega = +13.762662140951 eV  lamdba = +90.10 nm <FT> = +20.6509 <K_d> = -6.8883\r\n",
+      "T00 ERR ...   T =   45 Omega = +13.762662140950 eV  lamdba = +90.10 nm <FT> = +20.6509 <K_d> = -6.8883\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   46 Omega = +14.000547357804 eV  lamdba = +88.57 nm <FT> = +20.7157 <K_d> = -6.7152\r\n",
       "T00 ERR ...            HOMO-8   -> LUMO+0    : 82.2%\r\n",
@@ -2995,10 +2995,10 @@
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   54 Omega = +14.911865306676 eV  lamdba = +83.16 nm <FT> = +21.5240 <K_d> = -6.6121\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   55 Omega = +15.023612400468 eV  lamdba = +82.54 nm <FT> = +21.7553 <K_d> = -6.7317\r\n",
+      "T00 ERR ...   T =   55 Omega = +15.023612400469 eV  lamdba = +82.54 nm <FT> = +21.7553 <K_d> = -6.7317\r\n",
       "T00 ERR ...            HOMO-7   -> LUMO+2    : 67.4%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   56 Omega = +15.096982424194 eV  lamdba = +82.14 nm <FT> = +21.5109 <K_d> = -6.4140\r\n",
+      "T00 ERR ...   T =   56 Omega = +15.096982424193 eV  lamdba = +82.14 nm <FT> = +21.5109 <K_d> = -6.4140\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+9    : 90.8%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   57 Omega = +15.281667023801 eV  lamdba = +81.14 nm <FT> = +21.2658 <K_d> = -5.9842\r\n",
@@ -3006,7 +3006,7 @@
       "T00 ERR ...   T =   58 Omega = +15.418273188636 eV  lamdba = +80.42 nm <FT> = +21.6049 <K_d> = -6.1867\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+9    : 72.4%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   59 Omega = +15.445957717729 eV  lamdba = +80.28 nm <FT> = +22.0825 <K_d> = -6.6365\r\n",
+      "T00 ERR ...   T =   59 Omega = +15.445957717730 eV  lamdba = +80.28 nm <FT> = +22.0825 <K_d> = -6.6365\r\n",
       "T00 ERR ...            HOMO-7   -> LUMO+1    : 54.9%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   60 Omega = +15.702647139990 eV  lamdba = +78.97 nm <FT> = +21.2964 <K_d> = -5.5938\r\n",
@@ -3016,10 +3016,10 @@
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   62 Omega = +15.794237212927 eV  lamdba = +78.51 nm <FT> = +22.3890 <K_d> = -6.5948\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   63 Omega = +15.887784443830 eV  lamdba = +78.05 nm <FT> = +21.9590 <K_d> = -6.0713\r\n",
+      "T00 ERR ...   T =   63 Omega = +15.887784443829 eV  lamdba = +78.05 nm <FT> = +21.9590 <K_d> = -6.0713\r\n",
       "T00 ERR ...            HOMO-4   -> LUMO+7    : 53.9%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   64 Omega = +15.927972286890 eV  lamdba = +77.85 nm <FT> = +22.8412 <K_d> = -6.9133\r\n",
+      "T00 ERR ...   T =   64 Omega = +15.927972286888 eV  lamdba = +77.85 nm <FT> = +22.8412 <K_d> = -6.9133\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+8    : 84.9%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   65 Omega = +16.046005198005 eV  lamdba = +77.28 nm <FT> = +22.2909 <K_d> = -6.2448\r\n",
@@ -3031,54 +3031,54 @@
       "T00 ERR ...   T =   68 Omega = +16.463292257125 eV  lamdba = +75.32 nm <FT> = +22.6421 <K_d> = -6.1788\r\n",
       "T00 ERR ...            HOMO-6   -> LUMO+7    : 55.2%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   69 Omega = +16.574264452736 eV  lamdba = +74.81 nm <FT> = +24.0419 <K_d> = -7.4677\r\n",
+      "T00 ERR ...   T =   69 Omega = +16.574264452737 eV  lamdba = +74.81 nm <FT> = +24.0419 <K_d> = -7.4677\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+10   : 80.7%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   70 Omega = +16.598967393838 eV  lamdba = +74.70 nm <FT> = +23.0431 <K_d> = -6.4442\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   71 Omega = +16.714574093452 eV  lamdba = +74.19 nm <FT> = +22.3848 <K_d> = -5.6702\r\n",
+      "T00 ERR ...   T =   71 Omega = +16.714574093453 eV  lamdba = +74.19 nm <FT> = +22.3848 <K_d> = -5.6702\r\n",
       "T00 ERR ...            HOMO-6   -> LUMO+6    : 61.3%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   72 Omega = +17.038817566683 eV  lamdba = +72.78 nm <FT> = +23.6233 <K_d> = -6.5845\r\n",
+      "T00 ERR ...   T =   72 Omega = +17.038817566684 eV  lamdba = +72.78 nm <FT> = +23.6233 <K_d> = -6.5845\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+10   : 94.5%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   73 Omega = +17.131114659346 eV  lamdba = +72.38 nm <FT> = +23.5008 <K_d> = -6.3697\r\n",
+      "T00 ERR ...   T =   73 Omega = +17.131114659345 eV  lamdba = +72.38 nm <FT> = +23.5008 <K_d> = -6.3697\r\n",
       "T00 ERR ...            HOMO-7   -> LUMO+4    : 52.3%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   74 Omega = +17.162778797202 eV  lamdba = +72.25 nm <FT> = +24.1407 <K_d> = -6.9780\r\n",
+      "T00 ERR ...   T =   74 Omega = +17.162778797201 eV  lamdba = +72.25 nm <FT> = +24.1407 <K_d> = -6.9780\r\n",
       "T00 ERR ...            HOMO-5   -> LUMO+8    : 54.8%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   75 Omega = +17.355343441572 eV  lamdba = +71.45 nm <FT> = +23.3563 <K_d> = -6.0009\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   76 Omega = +17.397706210722 eV  lamdba = +71.27 nm <FT> = +24.2158 <K_d> = -6.8181\r\n",
+      "T00 ERR ...   T =   76 Omega = +17.397706210721 eV  lamdba = +71.27 nm <FT> = +24.2158 <K_d> = -6.8181\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   77 Omega = +17.457811589559 eV  lamdba = +71.03 nm <FT> = +23.9638 <K_d> = -6.5059\r\n",
+      "T00 ERR ...   T =   77 Omega = +17.457811589558 eV  lamdba = +71.03 nm <FT> = +23.9638 <K_d> = -6.5059\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   78 Omega = +17.605477532238 eV  lamdba = +70.43 nm <FT> = +24.6710 <K_d> = -7.0655\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   79 Omega = +17.775680793352 eV  lamdba = +69.76 nm <FT> = +24.6533 <K_d> = -6.8776\r\n",
+      "T00 ERR ...   T =   79 Omega = +17.775680793351 eV  lamdba = +69.76 nm <FT> = +24.6533 <K_d> = -6.8776\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   80 Omega = +18.132657928380 eV  lamdba = +68.38 nm <FT> = +24.5860 <K_d> = -6.4533\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   81 Omega = +18.196865665537 eV  lamdba = +68.14 nm <FT> = +24.4517 <K_d> = -6.2548\r\n",
+      "T00 ERR ...   T =   81 Omega = +18.196865665536 eV  lamdba = +68.14 nm <FT> = +24.4517 <K_d> = -6.2548\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+11   : 62.4%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   82 Omega = +18.214602516957 eV  lamdba = +68.08 nm <FT> = +25.1588 <K_d> = -6.9442\r\n",
+      "T00 ERR ...   T =   82 Omega = +18.214602516956 eV  lamdba = +68.08 nm <FT> = +25.1588 <K_d> = -6.9442\r\n",
       "T00 ERR ...            HOMO-10  -> LUMO+0    : 50.6%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   83 Omega = +18.249197808495 eV  lamdba = +67.95 nm <FT> = +24.4812 <K_d> = -6.2320\r\n",
+      "T00 ERR ...   T =   83 Omega = +18.249197808494 eV  lamdba = +67.95 nm <FT> = +24.4812 <K_d> = -6.2320\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+9    : 63.9%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   84 Omega = +18.314048090542 eV  lamdba = +67.71 nm <FT> = +24.6667 <K_d> = -6.3526\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   85 Omega = +18.435237257632 eV  lamdba = +67.26 nm <FT> = +25.1407 <K_d> = -6.7055\r\n",
+      "T00 ERR ...   T =   85 Omega = +18.435237257631 eV  lamdba = +67.26 nm <FT> = +25.1407 <K_d> = -6.7055\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+11   : 56.7%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   86 Omega = +18.501699434417 eV  lamdba = +67.02 nm <FT> = +26.2721 <K_d> = -7.7704\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   87 Omega = +18.523702134461 eV  lamdba = +66.94 nm <FT> = +25.2808 <K_d> = -6.7571\r\n",
+      "T00 ERR ...   T =   87 Omega = +18.523702134460 eV  lamdba = +66.94 nm <FT> = +25.2808 <K_d> = -6.7571\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   88 Omega = +18.622429940186 eV  lamdba = +66.59 nm <FT> = +24.8507 <K_d> = -6.2283\r\n",
+      "T00 ERR ...   T =   88 Omega = +18.622429940185 eV  lamdba = +66.59 nm <FT> = +24.8507 <K_d> = -6.2283\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   89 Omega = +18.628712152280 eV  lamdba = +66.56 nm <FT> = +25.4731 <K_d> = -6.8444\r\n",
       "T00 ERR ...            HOMO-11  -> LUMO+0    : 92.8%\r\n",
@@ -3089,41 +3089,41 @@
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   92 Omega = +19.120040627454 eV  lamdba = +64.85 nm <FT> = +25.4977 <K_d> = -6.3777\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   93 Omega = +19.322600842757 eV  lamdba = +64.17 nm <FT> = +25.9881 <K_d> = -6.6655\r\n",
+      "T00 ERR ...   T =   93 Omega = +19.322600842756 eV  lamdba = +64.17 nm <FT> = +25.9881 <K_d> = -6.6655\r\n",
       "T00 ERR ...            HOMO-5   -> LUMO+9    : 68.0%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   94 Omega = +19.442816922448 eV  lamdba = +63.78 nm <FT> = +25.7062 <K_d> = -6.2633\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   95 Omega = +19.450489043883 eV  lamdba = +63.75 nm <FT> = +26.4481 <K_d> = -6.9976\r\n",
+      "T00 ERR ...   T =   95 Omega = +19.450489043884 eV  lamdba = +63.75 nm <FT> = +26.4481 <K_d> = -6.9976\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   96 Omega = +19.625262453691 eV  lamdba = +63.18 nm <FT> = +25.8605 <K_d> = -6.2353\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   97 Omega = +19.802692387602 eV  lamdba = +62.62 nm <FT> = +26.1547 <K_d> = -6.3520\r\n",
+      "T00 ERR ...   T =   97 Omega = +19.802692387603 eV  lamdba = +62.62 nm <FT> = +26.1547 <K_d> = -6.3520\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+12   : 88.7%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   98 Omega = +19.849919455285 eV  lamdba = +62.47 nm <FT> = +25.6859 <K_d> = -5.8360\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   99 Omega = +19.892712469764 eV  lamdba = +62.33 nm <FT> = +26.9051 <K_d> = -7.0124\r\n",
+      "T00 ERR ...   T =   99 Omega = +19.892712469765 eV  lamdba = +62.33 nm <FT> = +26.9051 <K_d> = -7.0124\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+14   : 51.8%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =  100 Omega = +20.092955330632 eV  lamdba = +61.71 nm <FT> = +27.0528 <K_d> = -6.9599\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+13   : 85.3%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ... 2023-8-25 5:28:5 Setup Full singlet hamiltonian \r\n",
-      "T00 ERR ... 2023-8-25 5:28:5 Davidson Solver using 4 threads.\r\n",
-      "T00 ERR ... 2023-8-25 5:28:5 Tolerance : 0.0001\r\n",
-      "T00 ERR ... 2023-8-25 5:28:5 DPR Correction\r\n",
-      "T00 ERR ... 2023-8-25 5:28:5 Matrix size : 1540x1540\r\n",
-      "T00 ERR ... 2023-8-25 5:28:5 iter\tSearch Space\tNorm\r\n",
-      "T00 ERR ... 2023-8-25 5:28:6    0          200 \t 2.29e-01 \t  0.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:28:7    1          310 \t 1.38e-02 \t  0.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:28:10    2          420 \t 8.44e-04 \t 47.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:28:13    3          480 \t 5.81e-05 \t 100.00% converged\r\n",
-      "T00 ERR ... 2023-8-25 5:28:13 Davidson converged after 3 iterations.\r\n",
-      "T00 ERR ... 2023-8-25 5:28:13-----------------------------------\r\n",
-      "T00 ERR ... 2023-8-25 5:28:13- Davidson ran for 7.604664158secs.\r\n",
-      "T00 ERR ... 2023-8-25 5:28:13-----------------------------------\r\n",
-      "T00 ERR ... 2023-8-25 5:28:13 Solved BSE for singlets \r\n",
+      "T00 ERR ... 2023-9-1 5:26:0 Setup Full singlet hamiltonian \r\n",
+      "T00 ERR ... 2023-9-1 5:26:0 Davidson Solver using 4 threads.\r\n",
+      "T00 ERR ... 2023-9-1 5:26:0 Tolerance : 0.0001\r\n",
+      "T00 ERR ... 2023-9-1 5:26:0 DPR Correction\r\n",
+      "T00 ERR ... 2023-9-1 5:26:0 Matrix size : 1540x1540\r\n",
+      "T00 ERR ... 2023-9-1 5:26:0 iter\tSearch Space\tNorm\r\n",
+      "T00 ERR ... 2023-9-1 5:26:1    0          200 \t 2.29e-01 \t  0.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:26:2    1          310 \t 1.38e-02 \t  0.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:26:4    2          420 \t 8.44e-04 \t 47.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:26:8    3          480 \t 5.81e-05 \t 100.00% converged\r\n",
+      "T00 ERR ... 2023-9-1 5:26:8 Davidson converged after 3 iterations.\r\n",
+      "T00 ERR ... 2023-9-1 5:26:8-----------------------------------\r\n",
+      "T00 ERR ... 2023-9-1 5:26:8- Davidson ran for 8.509751508secs.\r\n",
+      "T00 ERR ... 2023-9-1 5:26:8-----------------------------------\r\n",
+      "T00 ERR ... 2023-9-1 5:26:8 Solved BSE for singlets \r\n",
       "T00 ERR ...   ====== singlet energies (eV) ====== \r\n",
       "T00 ERR ...   S =    1 Omega = +6.277221403723 eV  lamdba = +197.54 nm <FT> = +12.4903 <K_x> = +0.6283 <K_d> = -6.8413\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.7165 dy = +0.1500 dz = -0.3083 |d|^2 = +0.6309 f = +0.0970\r\n",
@@ -3134,11 +3134,11 @@
       "T00 ERR ...            HOMO-0   -> LUMO+0    : 95.1%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    3 Omega = +7.602964057435 eV  lamdba = +163.09 nm <FT> = +13.7960 <K_x> = +0.3267 <K_d> = -6.5198\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0391 dy = +0.0062 dz = +0.0029 |d|^2 = +0.0016 f = +0.0003\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0391 dy = -0.0062 dz = -0.0029 |d|^2 = +0.0016 f = +0.0003\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+1    : 66.1%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    4 Omega = +7.686029367840 eV  lamdba = +161.33 nm <FT> = +14.0718 <K_x> = +0.3739 <K_d> = -6.7596\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0033 dy = +0.0172 dz = +0.0104 |d|^2 = +0.0004 f = +0.0001\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0033 dy = -0.0172 dz = -0.0104 |d|^2 = +0.0004 f = +0.0001\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+1    : 67.4%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    5 Omega = +8.213989300135 eV  lamdba = +150.96 nm <FT> = +14.5502 <K_x> = +0.5077 <K_d> = -6.8440\r\n",
@@ -3150,11 +3150,11 @@
       "T00 ERR ...            HOMO-0   -> LUMO+2    : 53.9%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    7 Omega = +8.639968781549 eV  lamdba = +143.52 nm <FT> = +14.6430 <K_x> = +0.8884 <K_d> = -6.8914\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0075 dy = -0.5999 dz = -0.3213 |d|^2 = +0.4632 f = +0.0980\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0075 dy = +0.5999 dz = +0.3213 |d|^2 = +0.4632 f = +0.0980\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+2    : 63.4%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    8 Omega = +8.950120029683 eV  lamdba = +138.55 nm <FT> = +14.9652 <K_x> = +0.3384 <K_d> = -6.3535\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0000 dy = +0.0043 dz = -0.0021 |d|^2 = +0.0000 f = +0.0000\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0000 dy = -0.0043 dz = +0.0021 |d|^2 = +0.0000 f = +0.0000\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+3    : 72.1%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    9 Omega = +9.225926971429 eV  lamdba = +134.40 nm <FT> = +15.3544 <K_x> = +0.1231 <K_d> = -6.2517\r\n",
@@ -3162,7 +3162,7 @@
       "T00 ERR ...            HOMO-0   -> LUMO+4    : 67.8%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   10 Omega = +9.438749684362 eV  lamdba = +131.37 nm <FT> = +15.1603 <K_x> = +0.1727 <K_d> = -5.8942\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0553 dy = +0.0532 dz = -0.0903 |d|^2 = +0.0140 f = +0.0032\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0553 dy = -0.0532 dz = +0.0903 |d|^2 = +0.0140 f = +0.0032\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+3    : 85.6%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   11 Omega = +9.562906736021 eV  lamdba = +129.67 nm <FT> = +16.1006 <K_x> = +0.2927 <K_d> = -6.8303\r\n",
@@ -3174,11 +3174,11 @@
       "T00 ERR ...            HOMO-4   -> LUMO+0    : 65.3%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   13 Omega = +9.808473575547 eV  lamdba = +126.42 nm <FT> = +15.7917 <K_x> = +0.4796 <K_d> = -6.4629\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0704 dy = +0.0729 dz = -0.1328 |d|^2 = +0.0279 f = +0.0067\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0704 dy = -0.0729 dz = +0.1328 |d|^2 = +0.0279 f = +0.0067\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+4    : 88.8%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   14 Omega = +10.164272538702 eV  lamdba = +122.00 nm <FT> = +16.4605 <K_x> = +1.1615 <K_d> = -7.4578\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.4310 dy = -0.0921 dz = +0.1782 |d|^2 = +0.2259 f = +0.0563\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.4310 dy = +0.0921 dz = -0.1782 |d|^2 = +0.2259 f = +0.0563\r\n",
       "T00 ERR ...            HOMO-5   -> LUMO+0    : 87.2%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   15 Omega = +10.306594247821 eV  lamdba = +120.31 nm <FT> = +16.9202 <K_x> = +0.3493 <K_d> = -6.9629\r\n",
@@ -3194,18 +3194,18 @@
       "T00 ERR ...            HOMO-0   -> LUMO+5    : 90.1%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   18 Omega = +10.952134699058 eV  lamdba = +113.22 nm <FT> = +17.1530 <K_x> = +1.1853 <K_d> = -7.3861\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0073 dy = -0.8963 dz = -0.4817 |d|^2 = +1.0355 f = +0.2778\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0073 dy = +0.8963 dz = +0.4817 |d|^2 = +1.0355 f = +0.2778\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+1    : 65.2%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   19 Omega = +11.108263548522 eV  lamdba = +111.63 nm <FT> = +16.5456 <K_x> = +0.0517 <K_d> = -5.4890\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0022 dy = -0.0027 dz = +0.0117 |d|^2 = +0.0001 f = +0.0000\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0022 dy = +0.0027 dz = -0.0117 |d|^2 = +0.0001 f = +0.0000\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+5    : 95.7%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   20 Omega = +11.322889663395 eV  lamdba = +109.51 nm <FT> = +17.1874 <K_x> = +0.2003 <K_d> = -6.0648\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0267 dy = +0.0277 dz = -0.0649 |d|^2 = +0.0057 f = +0.0016\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+6    : 78.4%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   21 Omega = +11.394506015157 eV  lamdba = +108.82 nm <FT> = +18.2516 <K_x> = +0.4272 <K_d> = -7.2843\r\n",
+      "T00 ERR ...   S =   21 Omega = +11.394506015158 eV  lamdba = +108.82 nm <FT> = +18.2516 <K_x> = +0.4272 <K_d> = -7.2843\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0027 dy = -0.0200 dz = -0.0130 |d|^2 = +0.0006 f = +0.0002\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   22 Omega = +11.607925466269 eV  lamdba = +106.82 nm <FT> = +17.3130 <K_x> = +0.3574 <K_d> = -6.0625\r\n",
@@ -3217,13 +3217,13 @@
       "T00 ERR ...            HOMO-5   -> LUMO+1    : 62.3%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   24 Omega = +11.756860002565 eV  lamdba = +105.47 nm <FT> = +18.1405 <K_x> = +0.4432 <K_d> = -6.8268\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0834 dy = +0.0943 dz = -0.1890 |d|^2 = +0.0515 f = +0.0148\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0834 dy = -0.0943 dz = +0.1890 |d|^2 = +0.0515 f = +0.0148\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   25 Omega = +11.901558729543 eV  lamdba = +104.19 nm <FT> = +17.3294 <K_x> = +0.2544 <K_d> = -5.6823\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0150 dy = -0.0235 dz = +0.0264 |d|^2 = +0.0015 f = +0.0004\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0150 dy = +0.0235 dz = -0.0264 |d|^2 = +0.0015 f = +0.0004\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+6    : 79.0%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   26 Omega = +12.037040775789 eV  lamdba = +103.02 nm <FT> = +18.0261 <K_x> = +0.4450 <K_d> = -6.4341\r\n",
+      "T00 ERR ...   S =   26 Omega = +12.037040775788 eV  lamdba = +103.02 nm <FT> = +18.0261 <K_x> = +0.4450 <K_d> = -6.4341\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0131 dy = +0.0147 dz = -0.0028 |d|^2 = +0.0004 f = +0.0001\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+3    : 53.2%\r\n",
       "T00 ERR ... \r\n",
@@ -3241,12 +3241,12 @@
       "T00 ERR ...   S =   30 Omega = +12.443950433078 eV  lamdba = +99.65 nm <FT> = +18.1232 <K_x> = +0.3008 <K_d> = -5.9801\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.2044 dy = -0.0526 dz = +0.0840 |d|^2 = +0.0516 f = +0.0157\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   31 Omega = +12.548577041959 eV  lamdba = +98.82 nm <FT> = +19.0420 <K_x> = +0.2881 <K_d> = -6.7816\r\n",
+      "T00 ERR ...   S =   31 Omega = +12.548577041960 eV  lamdba = +98.82 nm <FT> = +19.0420 <K_x> = +0.2881 <K_d> = -6.7816\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0165 dy = +0.0300 dz = -0.0644 |d|^2 = +0.0053 f = +0.0016\r\n",
       "T00 ERR ...            HOMO-6   -> LUMO+2    : 60.3%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   32 Omega = +12.976553297252 eV  lamdba = +95.56 nm <FT> = +18.9763 <K_x> = +0.5347 <K_d> = -6.5344\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.8834 dy = +0.1992 dz = -0.3724 |d|^2 = +0.9588 f = +0.3048\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.8834 dy = -0.1992 dz = +0.3724 |d|^2 = +0.9588 f = +0.3048\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   33 Omega = +13.206284012301 eV  lamdba = +93.89 nm <FT> = +19.0327 <K_x> = +0.9571 <K_d> = -6.7836\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -1.0327 dy = +0.2502 dz = -0.4241 |d|^2 = +1.3090 f = +0.4235\r\n",
@@ -3255,19 +3255,19 @@
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0382 dy = -0.0228 dz = +0.0967 |d|^2 = +0.0113 f = +0.0037\r\n",
       "T00 ERR ...            HOMO-5   -> LUMO+3    : 54.4%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   35 Omega = +13.560399064693 eV  lamdba = +91.44 nm <FT> = +19.5229 <K_x> = +0.1776 <K_d> = -6.1401\r\n",
+      "T00 ERR ...   S =   35 Omega = +13.560399064694 eV  lamdba = +91.44 nm <FT> = +19.5229 <K_x> = +0.1776 <K_d> = -6.1401\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0087 dy = -0.0341 dz = +0.1210 |d|^2 = +0.0159 f = +0.0053\r\n",
       "T00 ERR ...            HOMO-7   -> LUMO+0    : 58.2%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   36 Omega = +13.599049754539 eV  lamdba = +91.18 nm <FT> = +19.7704 <K_x> = +0.3681 <K_d> = -6.5395\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0070 dy = -0.0147 dz = -0.0015 |d|^2 = +0.0003 f = +0.0001\r\n",
+      "T00 ERR ...   S =   36 Omega = +13.599049754537 eV  lamdba = +91.18 nm <FT> = +19.7704 <K_x> = +0.3681 <K_d> = -6.5395\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0070 dy = +0.0147 dz = +0.0015 |d|^2 = +0.0003 f = +0.0001\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+8    : 97.8%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   37 Omega = +13.606935903296 eV  lamdba = +91.13 nm <FT> = +19.3205 <K_x> = +0.4711 <K_d> = -6.1847\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0825 dy = +0.2668 dz = +0.0796 |d|^2 = +0.0843 f = +0.0281\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   38 Omega = +13.693115966000 eV  lamdba = +90.56 nm <FT> = +19.4279 <K_x> = +0.6066 <K_d> = -6.3413\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.6668 dy = +0.0795 dz = -0.2459 |d|^2 = +0.5114 f = +0.1716\r\n",
+      "T00 ERR ...   S =   38 Omega = +13.693115965999 eV  lamdba = +90.56 nm <FT> = +19.4279 <K_x> = +0.6066 <K_d> = -6.3413\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.6668 dy = -0.0795 dz = +0.2459 |d|^2 = +0.5114 f = +0.1716\r\n",
       "T00 ERR ...            HOMO-3   -> LUMO+3    : 66.3%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   39 Omega = +13.706534777518 eV  lamdba = +90.47 nm <FT> = +19.7431 <K_x> = +0.4844 <K_d> = -6.5209\r\n",
@@ -3276,8 +3276,8 @@
       "T00 ERR ...   S =   40 Omega = +13.887476927375 eV  lamdba = +89.29 nm <FT> = +19.3568 <K_x> = +0.2959 <K_d> = -5.7653\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0103 dy = -0.2710 dz = -0.1354 |d|^2 = +0.0919 f = +0.0313\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   41 Omega = +13.959330130471 eV  lamdba = +88.83 nm <FT> = +19.8859 <K_x> = +0.2090 <K_d> = -6.1355\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0366 dy = +0.0150 dz = +0.0082 |d|^2 = +0.0016 f = +0.0006\r\n",
+      "T00 ERR ...   S =   41 Omega = +13.959330130469 eV  lamdba = +88.83 nm <FT> = +19.8859 <K_x> = +0.2090 <K_d> = -6.1355\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0366 dy = -0.0150 dz = -0.0082 |d|^2 = +0.0016 f = +0.0006\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+8    : 76.2%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   42 Omega = +14.137623956323 eV  lamdba = +87.71 nm <FT> = +20.0551 <K_x> = +0.5871 <K_d> = -6.5045\r\n",
@@ -3292,7 +3292,7 @@
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0423 dy = +1.3762 dz = +0.7543 |d|^2 = +2.4649 f = +0.8712\r\n",
       "T00 ERR ...            HOMO-6   -> LUMO+3    : 60.6%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   45 Omega = +14.592853690428 eV  lamdba = +84.97 nm <FT> = +20.8169 <K_x> = +0.3343 <K_d> = -6.5583\r\n",
+      "T00 ERR ...   S =   45 Omega = +14.592853690429 eV  lamdba = +84.97 nm <FT> = +20.8169 <K_x> = +0.3343 <K_d> = -6.5583\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0202 dy = -0.0146 dz = +0.0140 |d|^2 = +0.0008 f = +0.0003\r\n",
       "T00 ERR ...            HOMO-9   -> LUMO+0    : 74.4%\r\n",
       "T00 ERR ... \r\n",
@@ -3301,7 +3301,7 @@
       "T00 ERR ...            HOMO-2   -> LUMO+6    : 78.2%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   47 Omega = +14.864091648669 eV  lamdba = +83.42 nm <FT> = +20.7752 <K_x> = +0.6354 <K_d> = -6.5465\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0388 dy = +0.8148 dz = +0.4023 |d|^2 = +0.8273 f = +0.3013\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0388 dy = -0.8148 dz = -0.4023 |d|^2 = +0.8273 f = +0.3013\r\n",
       "T00 ERR ...            HOMO-6   -> LUMO+4    : 54.0%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   48 Omega = +14.882187874598 eV  lamdba = +83.32 nm <FT> = +20.2671 <K_x> = +0.3229 <K_d> = -5.7077\r\n",
@@ -3309,7 +3309,7 @@
       "T00 ERR ...            HOMO-2   -> LUMO+7    : 84.5%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   49 Omega = +14.928613007808 eV  lamdba = +83.06 nm <FT> = +20.9576 <K_x> = +0.4786 <K_d> = -6.5076\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1771 dy = +0.1686 dz = -0.3305 |d|^2 = +0.1690 f = +0.0618\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1771 dy = -0.1686 dz = +0.3305 |d|^2 = +0.1690 f = +0.0618\r\n",
       "T00 ERR ...            HOMO-8   -> LUMO+0    : 53.5%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   50 Omega = +14.973168211412 eV  lamdba = +82.81 nm <FT> = +20.5399 <K_x> = +0.1903 <K_d> = -5.7571\r\n",
@@ -3320,13 +3320,13 @@
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1176 dy = -0.3718 dz = -0.1336 |d|^2 = +0.1699 f = +0.0637\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   52 Omega = +15.316311114506 eV  lamdba = +80.96 nm <FT> = +20.9096 <K_x> = +0.3832 <K_d> = -5.9764\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.4515 dy = +0.0009 dz = -0.2445 |d|^2 = +0.2637 f = +0.0989\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.4515 dy = -0.0009 dz = +0.2445 |d|^2 = +0.2637 f = +0.0989\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   53 Omega = +15.407588894004 eV  lamdba = +80.48 nm <FT> = +21.8081 <K_x> = +0.3376 <K_d> = -6.7381\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0135 dy = +0.0022 dz = -0.0533 |d|^2 = +0.0030 f = +0.0011\r\n",
+      "T00 ERR ...   S =   53 Omega = +15.407588894005 eV  lamdba = +80.48 nm <FT> = +21.8081 <K_x> = +0.3376 <K_d> = -6.7381\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0135 dy = -0.0022 dz = +0.0533 |d|^2 = +0.0030 f = +0.0011\r\n",
       "T00 ERR ...            HOMO-7   -> LUMO+2    : 64.0%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   54 Omega = +15.438495104256 eV  lamdba = +80.32 nm <FT> = +21.4750 <K_x> = +0.4081 <K_d> = -6.4445\r\n",
+      "T00 ERR ...   S =   54 Omega = +15.438495104255 eV  lamdba = +80.32 nm <FT> = +21.4750 <K_x> = +0.4081 <K_d> = -6.4445\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1188 dy = +0.1284 dz = -0.2215 |d|^2 = +0.0797 f = +0.0301\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+9    : 77.3%\r\n",
       "T00 ERR ... \r\n",
@@ -3335,11 +3335,11 @@
       "T00 ERR ...            HOMO-3   -> LUMO+6    : 55.5%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   56 Omega = +15.776849875525 eV  lamdba = +78.60 nm <FT> = +21.5868 <K_x> = +0.1571 <K_d> = -5.9670\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0173 dy = +0.0565 dz = +0.0177 |d|^2 = +0.0038 f = +0.0015\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0173 dy = -0.0565 dz = -0.0177 |d|^2 = +0.0038 f = +0.0015\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+9    : 65.3%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   57 Omega = +15.903027841707 eV  lamdba = +77.97 nm <FT> = +21.4759 <K_x> = +0.4101 <K_d> = -5.9829\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1622 dy = +0.0049 dz = -0.0348 |d|^2 = +0.0275 f = +0.0107\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1622 dy = -0.0049 dz = +0.0348 |d|^2 = +0.0275 f = +0.0107\r\n",
       "T00 ERR ...            HOMO-5   -> LUMO+6    : 53.7%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   58 Omega = +15.928636719951 eV  lamdba = +77.85 nm <FT> = +21.6431 <K_x> = +0.6451 <K_d> = -6.3596\r\n",
@@ -3349,18 +3349,18 @@
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0397 dy = +0.2694 dz = -0.0638 |d|^2 = +0.0782 f = +0.0310\r\n",
       "T00 ERR ...            HOMO-5   -> LUMO+7    : 59.1%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   60 Omega = +16.165981716060 eV  lamdba = +76.70 nm <FT> = +21.8232 <K_x> = +0.4076 <K_d> = -6.0649\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0868 dy = +0.2849 dz = +0.2737 |d|^2 = +0.1636 f = +0.0648\r\n",
+      "T00 ERR ...   S =   60 Omega = +16.165981716061 eV  lamdba = +76.70 nm <FT> = +21.8232 <K_x> = +0.4076 <K_d> = -6.0649\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0868 dy = -0.2849 dz = -0.2737 |d|^2 = +0.1636 f = +0.0648\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   61 Omega = +16.257142990327 eV  lamdba = +76.27 nm <FT> = +22.1329 <K_x> = +0.9278 <K_d> = -6.8036\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.2305 dy = -0.2933 dz = -0.0407 |d|^2 = +0.1408 f = +0.0561\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.2305 dy = +0.2933 dz = +0.0407 |d|^2 = +0.1408 f = +0.0561\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   62 Omega = +16.284808123869 eV  lamdba = +76.14 nm <FT> = +21.9693 <K_x> = +0.4125 <K_d> = -6.0970\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0901 dy = +0.3885 dz = +0.2262 |d|^2 = +0.2102 f = +0.0839\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0901 dy = -0.3885 dz = -0.2262 |d|^2 = +0.2102 f = +0.0839\r\n",
       "T00 ERR ...            HOMO-3   -> LUMO+7    : 73.5%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   63 Omega = +16.390720476120 eV  lamdba = +75.65 nm <FT> = +21.9678 <K_x> = +0.4380 <K_d> = -6.0151\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1649 dy = +0.5202 dz = +0.3658 |d|^2 = +0.4316 f = +0.1733\r\n",
+      "T00 ERR ...   S =   63 Omega = +16.390720476119 eV  lamdba = +75.65 nm <FT> = +21.9678 <K_x> = +0.4380 <K_d> = -6.0151\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1649 dy = -0.5202 dz = -0.3658 |d|^2 = +0.4316 f = +0.1733\r\n",
       "T00 ERR ...            HOMO-4   -> LUMO+7    : 56.0%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   64 Omega = +16.713529772271 eV  lamdba = +74.19 nm <FT> = +22.9392 <K_x> = +0.4020 <K_d> = -6.6276\r\n",
@@ -3371,8 +3371,8 @@
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.8046 dy = +0.1723 dz = -0.3501 |d|^2 = +0.7997 f = +0.3312\r\n",
       "T00 ERR ...            HOMO-6   -> LUMO+6    : 66.4%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   66 Omega = +16.988094288098 eV  lamdba = +72.99 nm <FT> = +22.8123 <K_x> = +0.4507 <K_d> = -6.2749\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.4239 dy = +0.1363 dz = -0.1748 |d|^2 = +0.2288 f = +0.0952\r\n",
+      "T00 ERR ...   S =   66 Omega = +16.988094288097 eV  lamdba = +72.99 nm <FT> = +22.8123 <K_x> = +0.4507 <K_d> = -6.2749\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.4239 dy = -0.1363 dz = +0.1748 |d|^2 = +0.2288 f = +0.0952\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   67 Omega = +17.034095975148 eV  lamdba = +72.80 nm <FT> = +22.8272 <K_x> = +0.3359 <K_d> = -6.1290\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0240 dy = -0.0090 dz = -0.0001 |d|^2 = +0.0007 f = +0.0003\r\n",
@@ -3380,15 +3380,15 @@
       "T00 ERR ...   S =   68 Omega = +17.214715383253 eV  lamdba = +72.03 nm <FT> = +22.9047 <K_x> = +0.4888 <K_d> = -6.1788\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1186 dy = -0.0235 dz = -0.0735 |d|^2 = +0.0200 f = +0.0084\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   69 Omega = +17.292747174784 eV  lamdba = +71.71 nm <FT> = +23.5705 <K_x> = +0.2318 <K_d> = -6.5095\r\n",
+      "T00 ERR ...   S =   69 Omega = +17.292747174785 eV  lamdba = +71.71 nm <FT> = +23.5705 <K_x> = +0.2318 <K_d> = -6.5095\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0638 dy = -0.0274 dz = +0.0478 |d|^2 = +0.0071 f = +0.0030\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+10   : 93.7%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   70 Omega = +17.298616204966 eV  lamdba = +71.68 nm <FT> = +23.2613 <K_x> = +0.9645 <K_d> = -6.9272\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.2415 dy = -0.1285 dz = +0.2594 |d|^2 = +0.1421 f = +0.0602\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.2415 dy = +0.1285 dz = -0.2594 |d|^2 = +0.1421 f = +0.0602\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   71 Omega = +17.448991088648 eV  lamdba = +71.06 nm <FT> = +23.2748 <K_x> = +0.3041 <K_d> = -6.1299\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.2163 dy = +0.0414 dz = -0.1116 |d|^2 = +0.0609 f = +0.0261\r\n",
+      "T00 ERR ...   S =   71 Omega = +17.448991088647 eV  lamdba = +71.06 nm <FT> = +23.2748 <K_x> = +0.3041 <K_d> = -6.1299\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.2163 dy = -0.0414 dz = +0.1116 |d|^2 = +0.0609 f = +0.0261\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   72 Omega = +17.520647809135 eV  lamdba = +70.77 nm <FT> = +23.0099 <K_x> = +0.5430 <K_d> = -6.0323\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.8686 dy = +0.2297 dz = -0.3618 |d|^2 = +0.9382 f = +0.4027\r\n",
@@ -3400,45 +3400,45 @@
       "T00 ERR ...   S =   74 Omega = +17.836298783158 eV  lamdba = +69.52 nm <FT> = +23.9617 <K_x> = +1.0960 <K_d> = -7.2214\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.3664 dy = -0.4047 dz = +0.7235 |d|^2 = +0.8215 f = +0.3590\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   75 Omega = +18.087259572581 eV  lamdba = +68.56 nm <FT> = +23.9242 <K_x> = +1.0949 <K_d> = -6.9318\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.9927 dy = -0.2892 dz = +0.3808 |d|^2 = +1.2140 f = +0.5380\r\n",
+      "T00 ERR ...   S =   75 Omega = +18.087259572580 eV  lamdba = +68.56 nm <FT> = +23.9242 <K_x> = +1.0949 <K_d> = -6.9318\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.9927 dy = +0.2892 dz = -0.3808 |d|^2 = +1.2140 f = +0.5380\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   76 Omega = +18.144849492379 eV  lamdba = +68.34 nm <FT> = +24.4378 <K_x> = +0.5461 <K_d> = -6.8390\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0716 dy = -0.6575 dz = -0.3898 |d|^2 = +0.5893 f = +0.2620\r\n",
+      "T00 ERR ...   S =   76 Omega = +18.144849492377 eV  lamdba = +68.34 nm <FT> = +24.4378 <K_x> = +0.5461 <K_d> = -6.8390\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0716 dy = +0.6575 dz = +0.3898 |d|^2 = +0.5893 f = +0.2620\r\n",
       "T00 ERR ...            HOMO-4   -> LUMO+8    : 52.4%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   77 Omega = +18.320320702132 eV  lamdba = +67.68 nm <FT> = +24.2169 <K_x> = +0.5587 <K_d> = -6.4553\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1445 dy = +0.0036 dz = -0.1074 |d|^2 = +0.0324 f = +0.0146\r\n",
+      "T00 ERR ...   S =   77 Omega = +18.320320702130 eV  lamdba = +67.68 nm <FT> = +24.2169 <K_x> = +0.5587 <K_d> = -6.4553\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1445 dy = -0.0036 dz = +0.1074 |d|^2 = +0.0324 f = +0.0146\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   78 Omega = +18.362325034038 eV  lamdba = +67.53 nm <FT> = +24.4927 <K_x> = +0.1908 <K_d> = -6.3211\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1537 dy = +0.1104 dz = -0.2310 |d|^2 = +0.0892 f = +0.0401\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1537 dy = -0.1104 dz = +0.2310 |d|^2 = +0.0892 f = +0.0401\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+11   : 76.3%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   79 Omega = +18.550409183279 eV  lamdba = +66.84 nm <FT> = +24.2870 <K_x> = +0.6684 <K_d> = -6.4050\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0027 dy = +0.0905 dz = +0.0626 |d|^2 = +0.0121 f = +0.0055\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0027 dy = -0.0905 dz = -0.0626 |d|^2 = +0.0121 f = +0.0055\r\n",
       "T00 ERR ...            HOMO-8   -> LUMO+3    : 60.3%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   80 Omega = +18.569586899643 eV  lamdba = +66.78 nm <FT> = +24.3662 <K_x> = +0.3965 <K_d> = -6.1930\r\n",
+      "T00 ERR ...   S =   80 Omega = +18.569586899642 eV  lamdba = +66.78 nm <FT> = +24.3662 <K_x> = +0.3965 <K_d> = -6.1930\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0332 dy = -0.0930 dz = -0.0308 |d|^2 = +0.0107 f = +0.0049\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+9    : 64.6%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   81 Omega = +18.612252891393 eV  lamdba = +66.62 nm <FT> = +24.9586 <K_x> = +0.2384 <K_d> = -6.5847\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0034 dy = +0.0018 dz = +0.0064 |d|^2 = +0.0001 f = +0.0000\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0034 dy = -0.0018 dz = -0.0064 |d|^2 = +0.0001 f = +0.0000\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+11   : 95.4%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   82 Omega = +18.645266375804 eV  lamdba = +66.50 nm <FT> = +24.2065 <K_x> = +0.3843 <K_d> = -5.9456\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0233 dy = +0.1204 dz = +0.0524 |d|^2 = +0.0178 f = +0.0081\r\n",
       "T00 ERR ...            HOMO-9   -> LUMO+3    : 64.9%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   83 Omega = +18.951259034699 eV  lamdba = +65.43 nm <FT> = +24.8950 <K_x> = +0.3852 <K_d> = -6.3290\r\n",
+      "T00 ERR ...   S =   83 Omega = +18.951259034698 eV  lamdba = +65.43 nm <FT> = +24.8950 <K_x> = +0.3852 <K_d> = -6.3290\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0364 dy = +0.4663 dz = +0.2319 |d|^2 = +0.2726 f = +0.1266\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   84 Omega = +19.045930752232 eV  lamdba = +65.11 nm <FT> = +24.8021 <K_x> = +0.5401 <K_d> = -6.2964\r\n",
+      "T00 ERR ...   S =   84 Omega = +19.045930752231 eV  lamdba = +65.11 nm <FT> = +24.8021 <K_x> = +0.5401 <K_d> = -6.2964\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.5850 dy = +0.1094 dz = -0.2473 |d|^2 = +0.4154 f = +0.1938\r\n",
       "T00 ERR ...            HOMO-8   -> LUMO+4    : 61.1%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   85 Omega = +19.094894470989 eV  lamdba = +64.94 nm <FT> = +24.5918 <K_x> = +0.2337 <K_d> = -5.7306\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0422 dy = -0.4131 dz = -0.2431 |d|^2 = +0.2315 f = +0.1083\r\n",
+      "T00 ERR ...   S =   85 Omega = +19.094894470988 eV  lamdba = +64.94 nm <FT> = +24.5918 <K_x> = +0.2337 <K_d> = -5.7306\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0422 dy = +0.4131 dz = +0.2431 |d|^2 = +0.2315 f = +0.1083\r\n",
       "T00 ERR ...            HOMO-7   -> LUMO+5    : 65.1%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   86 Omega = +19.319493090348 eV  lamdba = +64.18 nm <FT> = +25.6091 <K_x> = +0.7397 <K_d> = -7.0293\r\n",
@@ -3449,58 +3449,58 @@
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0009 dy = +0.0064 dz = -0.0041 |d|^2 = +0.0001 f = +0.0000\r\n",
       "T00 ERR ...            HOMO-10  -> LUMO+0    : 95.6%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   88 Omega = +19.410446281934 eV  lamdba = +63.88 nm <FT> = +25.0195 <K_x> = +0.5873 <K_d> = -6.1964\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0245 dy = +0.4296 dz = +0.2052 |d|^2 = +0.2272 f = +0.1081\r\n",
+      "T00 ERR ...   S =   88 Omega = +19.410446281933 eV  lamdba = +63.88 nm <FT> = +25.0195 <K_x> = +0.5873 <K_d> = -6.1964\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0245 dy = -0.4296 dz = -0.2052 |d|^2 = +0.2272 f = +0.1081\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   89 Omega = +19.519116513731 eV  lamdba = +63.53 nm <FT> = +25.1591 <K_x> = +0.4968 <K_d> = -6.1367\r\n",
+      "T00 ERR ...   S =   89 Omega = +19.519116513732 eV  lamdba = +63.53 nm <FT> = +25.1591 <K_x> = +0.4968 <K_d> = -6.1367\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0196 dy = +0.4357 dz = +0.2428 |d|^2 = +0.2491 f = +0.1191\r\n",
       "T00 ERR ...            HOMO-7   -> LUMO+6    : 89.1%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   90 Omega = +19.715914892808 eV  lamdba = +62.89 nm <FT> = +25.7890 <K_x> = +0.2633 <K_d> = -6.3365\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0232 dy = -0.0088 dz = -0.0155 |d|^2 = +0.0009 f = +0.0004\r\n",
+      "T00 ERR ...   S =   90 Omega = +19.715914892807 eV  lamdba = +62.89 nm <FT> = +25.7890 <K_x> = +0.2633 <K_d> = -6.3365\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0232 dy = +0.0088 dz = +0.0155 |d|^2 = +0.0009 f = +0.0004\r\n",
       "T00 ERR ...            HOMO-5   -> LUMO+9    : 88.9%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   91 Omega = +19.812982932673 eV  lamdba = +62.59 nm <FT> = +25.6717 <K_x> = +0.5817 <K_d> = -6.4404\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.5028 dy = -0.1235 dz = +0.2060 |d|^2 = +0.3105 f = +0.1507\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.5028 dy = +0.1235 dz = -0.2060 |d|^2 = +0.3105 f = +0.1507\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   92 Omega = +19.937306936555 eV  lamdba = +62.19 nm <FT> = +25.9168 <K_x> = +0.1874 <K_d> = -6.1669\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0617 dy = +0.1065 dz = -0.0042 |d|^2 = +0.0152 f = +0.0074\r\n",
+      "T00 ERR ...   S =   92 Omega = +19.937306936556 eV  lamdba = +62.19 nm <FT> = +25.9168 <K_x> = +0.1874 <K_d> = -6.1669\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0617 dy = -0.1065 dz = +0.0042 |d|^2 = +0.0152 f = +0.0074\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+12   : 81.9%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   93 Omega = +19.973429692380 eV  lamdba = +62.08 nm <FT> = +26.3953 <K_x> = +0.5587 <K_d> = -6.9806\r\n",
+      "T00 ERR ...   S =   93 Omega = +19.973429692381 eV  lamdba = +62.08 nm <FT> = +26.3953 <K_x> = +0.5587 <K_d> = -6.9806\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.3574 dy = +0.0914 dz = -0.1517 |d|^2 = +0.1591 f = +0.0779\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+10   : 86.0%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   94 Omega = +20.070715566547 eV  lamdba = +61.78 nm <FT> = +25.6566 <K_x> = +0.1807 <K_d> = -5.7666\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0714 dy = +0.1117 dz = +0.0969 |d|^2 = +0.0269 f = +0.0132\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0714 dy = -0.1117 dz = -0.0969 |d|^2 = +0.0269 f = +0.0132\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   95 Omega = +20.134450706713 eV  lamdba = +61.59 nm <FT> = +25.8790 <K_x> = +0.4517 <K_d> = -6.1962\r\n",
+      "T00 ERR ...   S =   95 Omega = +20.134450706712 eV  lamdba = +61.59 nm <FT> = +25.8790 <K_x> = +0.4517 <K_d> = -6.1962\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0129 dy = -0.3427 dz = -0.1842 |d|^2 = +0.1515 f = +0.0747\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   96 Omega = +20.218039740144 eV  lamdba = +61.33 nm <FT> = +26.0618 <K_x> = +0.5037 <K_d> = -6.3475\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1080 dy = +0.0372 dz = -0.0381 |d|^2 = +0.0145 f = +0.0072\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1080 dy = -0.0372 dz = +0.0381 |d|^2 = +0.0145 f = +0.0072\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   97 Omega = +20.515749852788 eV  lamdba = +60.44 nm <FT> = +26.8380 <K_x> = +0.3199 <K_d> = -6.6422\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1120 dy = +0.1115 dz = -0.2191 |d|^2 = +0.0730 f = +0.0367\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1120 dy = -0.1115 dz = +0.2191 |d|^2 = +0.0730 f = +0.0367\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+13   : 95.2%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   98 Omega = +20.551625149066 eV  lamdba = +60.34 nm <FT> = +26.5521 <K_x> = +0.6403 <K_d> = -6.6408\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1019 dy = -0.2932 dz = -0.1384 |d|^2 = +0.1155 f = +0.0582\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1019 dy = +0.2932 dz = +0.1384 |d|^2 = +0.1155 f = +0.0582\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+12   : 53.9%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   99 Omega = +20.588338335085 eV  lamdba = +60.23 nm <FT> = +26.2491 <K_x> = +0.6873 <K_d> = -6.3481\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0060 dy = +0.6637 dz = +0.3664 |d|^2 = +0.5748 f = +0.2899\r\n",
+      "T00 ERR ...   S =   99 Omega = +20.588338335084 eV  lamdba = +60.23 nm <FT> = +26.2491 <K_x> = +0.6873 <K_d> = -6.3481\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0060 dy = -0.6637 dz = -0.3664 |d|^2 = +0.5748 f = +0.2899\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =  100 Omega = +20.614077112944 eV  lamdba = +60.15 nm <FT> = +26.5955 <K_x> = +0.2332 <K_d> = -6.2146\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0051 dy = +0.1405 dz = +0.1277 |d|^2 = +0.0361 f = +0.0182\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+13   : 59.9%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2023-8-25 5:28:13 BSE calculation took 14.797998158 seconds.\r\n",
-      "T00 ERR ... 2023-8-25 5:28:13 GWBSE calculation finished \r\n",
+      "T00 ERR ... 2023-9-1 5:26:9 BSE calculation took 15.843731612 seconds.\r\n",
+      "T00 ERR ... 2023-9-1 5:26:9 GWBSE calculation finished \r\n",
       "T00 ERR ... Filter overlap not used in first iteration as it needs a reference state\r\n",
       "T00 ERR ... No State found by tracker using last state: s1\r\n",
-      "T00 ERR ... 2023-8-25 5:28:13 Evaluating staticregion 1\r\n",
-      "T00 ERR ... 2023-8-25 5:28:13 Writing checkpoint to checkpoint_iter_1.hdf5\r\n",
+      "T00 ERR ... 2023-9-1 5:26:9 Evaluating staticregion 1\r\n",
+      "T00 ERR ... 2023-9-1 5:26:9 Writing checkpoint to checkpoint_iter_1.hdf5\r\n",
       "T00 ERR ... Next State is: s1\r\n",
       "T00 ERR ... Reporting job results\r\n",
       "\r\n",
@@ -3529,10 +3529,10 @@
    "execution_count": 23,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2023-08-25T05:28:13.673091Z",
-     "iopub.status.busy": "2023-08-25T05:28:13.672419Z",
-     "iopub.status.idle": "2023-08-25T05:28:13.756192Z",
-     "shell.execute_reply": "2023-08-25T05:28:13.755603Z"
+     "iopub.execute_input": "2023-09-01T05:26:09.332730Z",
+     "iopub.status.busy": "2023-09-01T05:26:09.332498Z",
+     "iopub.status.idle": "2023-09-01T05:26:09.414331Z",
+     "shell.execute_reply": "2023-09-01T05:26:09.413762Z"
     }
    },
    "outputs": [],
@@ -3579,10 +3579,10 @@
    "execution_count": 24,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2023-08-25T05:28:13.760807Z",
-     "iopub.status.busy": "2023-08-25T05:28:13.760386Z",
-     "iopub.status.idle": "2023-08-25T05:28:14.152450Z",
-     "shell.execute_reply": "2023-08-25T05:28:14.151857Z"
+     "iopub.execute_input": "2023-09-01T05:26:09.417917Z",
+     "iopub.status.busy": "2023-09-01T05:26:09.417477Z",
+     "iopub.status.idle": "2023-09-01T05:26:09.788016Z",
+     "shell.execute_reply": "2023-09-01T05:26:09.787452Z"
     }
    },
    "outputs": [],
@@ -3600,10 +3600,10 @@
    "execution_count": 25,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2023-08-25T05:28:14.156480Z",
-     "iopub.status.busy": "2023-08-25T05:28:14.155990Z",
-     "iopub.status.idle": "2023-08-25T05:28:14.331672Z",
-     "shell.execute_reply": "2023-08-25T05:28:14.331140Z"
+     "iopub.execute_input": "2023-09-01T05:26:09.792113Z",
+     "iopub.status.busy": "2023-09-01T05:26:09.791804Z",
+     "iopub.status.idle": "2023-09-01T05:26:09.975680Z",
+     "shell.execute_reply": "2023-09-01T05:26:09.963227Z"
     }
    },
    "outputs": [