From 2778f6f0289dcbaf8eb0a70d2094d0a5ad0908f7 Mon Sep 17 00:00:00 2001 From: Lexie McIsaac Date: Fri, 25 Oct 2024 13:47:32 -0700 Subject: [PATCH] adding notebook that looks at ddx failures --- .../README.md | 1 + .../ddx_error_exploration.ipynb | 5817 +++++++++++++++++ 2 files changed, 5818 insertions(+) create mode 100644 submissions/2024-09-18-OpenFF-NAGL2-ESP-Timing-Benchmark-v1.1/ddx_error_exploration.ipynb diff --git a/submissions/2024-09-18-OpenFF-NAGL2-ESP-Timing-Benchmark-v1.1/README.md b/submissions/2024-09-18-OpenFF-NAGL2-ESP-Timing-Benchmark-v1.1/README.md index 1e8d2078..86a0f9a4 100644 --- a/submissions/2024-09-18-OpenFF-NAGL2-ESP-Timing-Benchmark-v1.1/README.md +++ b/submissions/2024-09-18-OpenFF-NAGL2-ESP-Timing-Benchmark-v1.1/README.md @@ -40,6 +40,7 @@ The purpose of this dataset is to estimate timing and storage requirements for t * `compute.json`: compute expansion specs * `generate-compute-wb97xd`: Notebook used to generate the second compute expansion `compute2.json` * `compute2.json`: second compute expansion specs +* `ddx_error_exploration.ipynb`: Notebook examining errors in the initial PBE0/def2-TZVPPD/DDX dataset ## Metadata * elements: {'H', 'P', 'C', 'N', 'O', 'S', 'Cl', 'I', 'Br', 'F'} diff --git a/submissions/2024-09-18-OpenFF-NAGL2-ESP-Timing-Benchmark-v1.1/ddx_error_exploration.ipynb b/submissions/2024-09-18-OpenFF-NAGL2-ESP-Timing-Benchmark-v1.1/ddx_error_exploration.ipynb new file mode 100644 index 00000000..fb76dd6c --- /dev/null +++ b/submissions/2024-09-18-OpenFF-NAGL2-ESP-Timing-Benchmark-v1.1/ddx_error_exploration.ipynb @@ -0,0 +1,5817 @@ +{ + "cells": [ + { + "cell_type": "code", + "execution_count": 1, + "id": "e49f3306-821e-4fa2-91c9-3d81b485a85e", + "metadata": { + "execution": { + "iopub.execute_input": "2024-10-25T20:24:15.274586Z", + "iopub.status.busy": "2024-10-25T20:24:15.273584Z", + "iopub.status.idle": "2024-10-25T20:24:25.042358Z", + "shell.execute_reply": "2024-10-25T20:24:25.041538Z", + "shell.execute_reply.started": "2024-10-25T20:24:15.274543Z" + } + }, + "outputs": [], + "source": [ + "from qcportal import PortalClient\n", + "from openff.qcsubmit.results import BasicResultCollection\n", + "client = PortalClient(address=\"https://api.qcarchive.molssi.org:443/\")" + ] + }, + { + "cell_type": "markdown", + "id": "bdee30fa-1bcc-4fcc-8162-34fc76247b42", + "metadata": {}, + "source": [ + "# Look at results of \"successful\" calculations" + ] + }, + { + "cell_type": "code", + "execution_count": 2, + "id": "65399ef7-5053-4fc1-b583-3c54f7ecca10", + "metadata": { + "execution": { + "iopub.execute_input": "2024-10-25T20:24:25.044310Z", + "iopub.status.busy": "2024-10-25T20:24:25.043870Z", + "iopub.status.idle": "2024-10-25T20:24:35.381389Z", + "shell.execute_reply": "2024-10-25T20:24:35.380759Z", + "shell.execute_reply.started": "2024-10-25T20:24:25.044287Z" + } + }, + "outputs": [], + "source": [ + "ddx_dataset = BasicResultCollection.from_server(client=client,datasets=['OpenFF NAGL2 ESP Timing Benchmark v1.1'],spec_name='pbe0/def2-TZVPPD/ddx-water')" + ] + }, + { + "cell_type": "code", + "execution_count": 3, + "id": "0e7b5940-855b-408e-ae2a-265602f161ac", + "metadata": { + "execution": { + "iopub.execute_input": "2024-10-25T20:24:35.382070Z", + "iopub.status.busy": "2024-10-25T20:24:35.381936Z", + "iopub.status.idle": "2024-10-25T20:24:47.790985Z", + "shell.execute_reply": "2024-10-25T20:24:47.790428Z", + "shell.execute_reply.started": "2024-10-25T20:24:35.382056Z" + } + }, + "outputs": [], + "source": [ + "vac_dataset = BasicResultCollection.from_server(client=client,datasets=['OpenFF NAGL2 ESP Timing Benchmark v1.1'],spec_name='pbe0/def2-TZVPPD')" + ] + }, + { + "cell_type": "code", + "execution_count": 4, + "id": "c3ecd5b9-222d-4571-af34-97536ee838d2", + "metadata": { + "execution": { + "iopub.execute_input": "2024-10-25T20:24:47.792318Z", + "iopub.status.busy": "2024-10-25T20:24:47.792185Z", + "iopub.status.idle": "2024-10-25T20:24:47.796473Z", + "shell.execute_reply": "2024-10-25T20:24:47.795849Z", + "shell.execute_reply.started": "2024-10-25T20:24:47.792305Z" + } + }, + "outputs": [ + { + "data": { + "text/plain": [ + "664" + ] + }, + "execution_count": 4, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "ddx_dataset.n_results" + ] + }, + { + "cell_type": "code", + "execution_count": 5, + "id": "0eef0259-e0cf-4917-bf40-91157f2f703c", + "metadata": { + "execution": { + "iopub.execute_input": "2024-10-25T20:24:47.797265Z", + "iopub.status.busy": "2024-10-25T20:24:47.797057Z", + "iopub.status.idle": "2024-10-25T20:24:47.800568Z", + "shell.execute_reply": "2024-10-25T20:24:47.800093Z", + "shell.execute_reply.started": "2024-10-25T20:24:47.797233Z" + } + }, + "outputs": [ + { + "data": { + "text/plain": [ + "1009" + ] + }, + "execution_count": 5, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "vac_dataset.n_results" + ] + }, + { + "cell_type": "code", + "execution_count": 6, + "id": "ff6be863-993b-49f5-bfc1-6e01d584d4e1", + "metadata": { + "execution": { + "iopub.execute_input": "2024-10-25T20:24:47.801443Z", + "iopub.status.busy": "2024-10-25T20:24:47.801225Z", + "iopub.status.idle": "2024-10-25T20:26:13.730042Z", + "shell.execute_reply": "2024-10-25T20:26:13.728948Z", + "shell.execute_reply.started": "2024-10-25T20:24:47.801422Z" + } + }, + "outputs": [], + "source": [ + "ddx_dataset_records = ddx_dataset.to_records()" + ] + }, + { + "cell_type": "code", + "execution_count": 7, + "id": "d4e23dbe-748f-433f-9bc9-fa9cd9278364", + "metadata": { + "execution": { + "iopub.execute_input": "2024-10-25T20:26:13.732346Z", + "iopub.status.busy": "2024-10-25T20:26:13.731802Z", + "iopub.status.idle": "2024-10-25T20:28:29.258852Z", + "shell.execute_reply": "2024-10-25T20:28:29.257838Z", + "shell.execute_reply.started": "2024-10-25T20:26:13.732300Z" + } + }, + "outputs": [], + "source": [ + "vac_dataset_records = vac_dataset.to_records()" + ] + }, + { + "cell_type": "code", + "execution_count": 8, + "id": "cb2bc5b9-a3cf-45ac-b6c3-41f9db1ca885", + "metadata": { + "execution": { + "iopub.execute_input": "2024-10-25T20:28:29.262466Z", + "iopub.status.busy": "2024-10-25T20:28:29.261220Z", + "iopub.status.idle": "2024-10-25T20:28:29.267048Z", + "shell.execute_reply": "2024-10-25T20:28:29.266436Z", + "shell.execute_reply.started": "2024-10-25T20:28:29.262423Z" + } + }, + "outputs": [], + "source": [ + "ddx_mol_ids = [record[0].molecule_id for record in ddx_dataset_records]" + ] + }, + { + "cell_type": "code", + "execution_count": 9, + "id": "78b2c6e2-9954-46ba-91ef-b94345609a4e", + "metadata": { + "execution": { + "iopub.execute_input": "2024-10-25T20:28:29.268231Z", + "iopub.status.busy": "2024-10-25T20:28:29.267976Z", + "iopub.status.idle": "2024-10-25T20:28:29.279228Z", + "shell.execute_reply": "2024-10-25T20:28:29.278715Z", + "shell.execute_reply.started": "2024-10-25T20:28:29.268212Z" + } + }, + "outputs": [], + "source": [ + "vac_mol_ids = [record[0].molecule_id for record in vac_dataset_records if record[0].molecule_id in ddx_mol_ids]" + ] + }, + { + "cell_type": "code", + "execution_count": 10, + "id": "8213857f-e5e2-4ad1-94c5-0872fe2f81c4", + "metadata": { + "execution": { + "iopub.execute_input": "2024-10-25T20:28:29.281719Z", + "iopub.status.busy": "2024-10-25T20:28:29.281489Z", + "iopub.status.idle": "2024-10-25T20:28:29.291063Z", + "shell.execute_reply": "2024-10-25T20:28:29.290511Z", + "shell.execute_reply.started": "2024-10-25T20:28:29.281700Z" + } + }, + "outputs": [], + "source": [ + "vac_records_w_ddx = [record for record in vac_dataset_records if record[0].molecule_id in ddx_mol_ids]" + ] + }, + { + "cell_type": "markdown", + "id": "0aa67ee9-e9e7-41e0-ad1f-1ddee2b6ef72", + "metadata": {}, + "source": [ + "## Analyze molecules that were successful for both DDX and vacuum, to see if there are large differences between their charges.\n", + "\n", + "For more information, see this issue: https://github.com/psi4/psi4/issues/3135" + ] + }, + { + "cell_type": "code", + "execution_count": 11, + "id": "fe07b2c2-9440-4d6e-b15d-f83f02cbd6a5", + "metadata": { + "execution": { + "iopub.execute_input": "2024-10-25T20:28:29.292128Z", + "iopub.status.busy": "2024-10-25T20:28:29.291963Z", + "iopub.status.idle": "2024-10-25T20:28:29.395827Z", + "shell.execute_reply": "2024-10-25T20:28:29.395203Z", + "shell.execute_reply.started": "2024-10-25T20:28:29.292113Z" + }, + "scrolled": true + }, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "[H]c1c(c(c(c(c1[H])I)[H])C#N)[H]\n", + "[ 1. 3.60031156 2.85232584 2.38561488 3.12157664\n", + " 3.88654878 2.8239613 -10.90453539 2.43361449 -16.35612666\n", + " 0.31259664 4.17740115 0.6666496 ]\n", + "[ 0.15602108 -0.13456854 -0.12563828 -0.02197516 -0.10464107 -0.08764206\n", + " -0.09317167 0.16498806 -0.00313427 0.17829563 0.32812837 -0.42071874\n", + " 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4.00098116 -31.34603444\n", + " 4.77428033 3.92668726 -1.73270259 4.42928399 3.65041591\n", + " 1. 0.99999972 1. 0.33200661 0.99999991\n", + " -1.83540159]\n", + "[-0.32463859 0.05078876 -0.37217862 0.72397176 -0.63594225 -0.50558889\n", + " 0.11531245 0.82585597 -0.63148996 -0.95862072 0.17771502 0.15903578\n", + " 0.38357453 0.13221822 0.4019529 0.45805045]\n", + "[ 3.47287794 2.72039874 4.25755712 3.2770094 30.71009219 5.27986922\n", + " 3.81137482 2.55855856 5.06077395 4.60903663 0.82228498 0.84096394\n", + " 0.61642547 0.1997884 0.59804702 2.29345204]\n", + "[H]C1(C(N(C(=O)S1)[H])([H])C(=O)[O-])[H]\n", + "[ 4.07050269 3.98349563 2.5206974 -2.77711317 2.43974628 0.96090646\n", + " -1.04178231 3.44933118 3.05481389 -8.45189633 -6.21626823 1.\n", + " -3.99462516]\n", + "[-0.27796032 -0.03782187 -0.55179574 0.67389853 -0.600734 -0.29088926\n", + " 0.80255541 -0.77242582 -0.75979818 0.16624507 0.16403052 0.09941444\n", + " 0.38531577]\n", + "[4.34846301 4.0213175 3.07249314 3.4510117 3.04048027 1.25179572\n", + " 1.84433772 4.221757 3.81461207 8.6181414 6.38029875 0.90058556\n", + " 4.37994093]\n", + "[H]C1=C(OC(=C1[H])C([H])(C(=O)[H])C([H])([H])C([H])([H])C([H])([H])[N+]([H])([H])[H])[H]\n", + "[ 3.61535549 3.98101272 4.04644713 1.5334379 3.92344506\n", + " 4.06492344 4.11494924 4.09407287 4.07004315 5.02183504\n", + " 4.02863439 6.00952757 1. 0.64742455 -1.32549064\n", + " -4.06050405 -8.29727809 -22.15182508 -10.63485841 1.\n", + " -7.23804397 0.99998981 1. 1. 1.\n", + " -0.44492205]\n", + "[-0.22716096 -0.3069334 0.23691208 -0.20229745 0.03149458 -0.31914931\n", + " -0.18870797 -0.32716195 -0.03913293 -0.65766765 0.46468898 -0.45160377\n", + " 0.19066446 0.19008388 0.15855418 0.18774436 0.1509026 0.14127057\n", + " 0.14364388 0.17020839 0.15464618 0.16010298 0.42621284 0.42961921\n", + " 0.42546644 0.05762247]\n", + "[ 3.84251644 4.28794612 3.80953506 1.73573535 3.89195048 4.38407275\n", + " 4.30365721 4.42123482 4.10917607 5.67950269 3.56394541 6.46113134\n", 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0.74149594]\n", + "[-0.07583325 0.70884086 -0.56486191 -0.73311753 0.86449263 -0.4060403\n", + " -0.20976635 -0.9699461 0.16148772 0.36411049 0.44712491 0.41349752]\n", + "[ 3.9280985 3.12213766 12.73609816 0.83902615 5.43035178 3.06951893\n", + " 2.9207174 2.49005813 0.83851228 0.39870359 0.23262423 0.32799842]\n", + "[H]C1=NN(C(=O)C(=C1[O-])I)[H]\n", + "[ -0.31304877 3.89438251 3.04199082 4.66565924 3.93837675\n", + " -8.13939339 2.40422659 3.43902636 0.85621547 -15.78639628\n", + " 1. ]\n", + "[ 0.12018038 -0.07168183 -0.28292394 -0.33017883 0.64610633 -0.66883565\n", + " -0.47201008 0.47936813 -0.62207566 -0.12354421 0.32556891]\n", + "[ 0.43322915 3.96606434 3.32491476 4.99583807 3.29227042 7.47055775\n", + " 2.87623667 2.95965824 1.47829113 15.66285207 0.67443109]\n", + "[H]c1c(c(c(c(c1C([H])([H])[H])[H])[H])O[H])[H]\n", + "[ 3.47593568 2.57864787 2.53547975 2.98964998 3.17413821\n", + " 3.151221 3.22453815 4.13442609 0.76887837 0.28023696\n", + " 0.82804556 -7.72228216 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0.0147807 0.14227639 0.16385647 0.10137238]\n", + "[ 4.54177139 2.48160203 4.2692412 4.13447984 4.35793304 3.45368354\n", + " 20.28569759 4.05982939 3.5350976 5.613149 4.40651731 0.89601419\n", + " 0.86764663 0.8180736 0.88350891 2.07752942 0.90745123 0.85820346\n", + " 26.31380567 0.85772361 0.83614353 0.89862762]\n", + "[H]C1=C(C(OC(C1=O)([H])[H])([H])C([H])([H])[H])[H]\n", + "[ 4.04359423 4.04976615 3.41848057 1.76419622 2.4749895\n", + " 3.48205132 4.05862643 -25.01775091 -0.76551148 1.\n", + " 0.99998855 1. 1. 1. -3.51095165\n", + " 0.99999998]\n", + "[-0.54288557 0.23595976 -0.12976593 -0.33087263 0.55375262 -0.49363932\n", + " -0.14257353 -0.32508298 0.15880621 0.1721079 0.17169722 0.07707579\n", + " 0.15163542 0.18477829 0.15053261 0.10844058]\n", + "[ 4.5864798 3.81380639 3.54824649 2.09506885 1.92123688 3.97569064\n", + " 4.20119996 24.69266793 0.92431769 0.8278921 0.82829133 0.92292421\n", + " 0.84836458 0.81522171 3.66148426 0.8915594 ]\n", + 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3.33513801e+01\n", + " 8.28265482e-01 2.21369513e+00 2.10816908e-02 8.28218103e-01\n", + " 8.78395708e-01]\n", + "[H]C([H])([H])C1=C(C(=O)N(C(=O)N1[H])[H])I\n", + "[ -9.81894114 4.10423217 0.9999997 -10.47418564 4.04216206\n", + " 4.04240514 -6.80981055 1.36110579 3.85715029 3.07089259\n", + " 2.61433782 3.66898891 0.4876671 1. -2.14656348]\n", + "[ 0.2053013 -0.57968143 0.16872341 0.20531419 0.47802572 -0.50390827\n", + " 0.79056314 -0.56071325 -0.72626989 0.92829002 -0.64520774 -0.64373305\n", + " 0.40103341 0.42284105 0.05928674]\n", + "[10.02424244 4.6839136 0.83127629 10.67949983 3.56413634 4.54631341\n", + " 7.60037369 1.92181905 4.58342017 2.14260257 3.25954556 4.31272195\n", + " 0.08663368 0.57715895 2.20585022]\n", + "[H]C(=O)C1=C(C(=C(N1[H])I)C([H])([H])[H])C([H])([H])[H]\n", + "[-8.25879753 -8.07182548 0.95207402 -4.54654747 4.03923329 4.04958631\n", + " 1. -7.42262787 1. 4.02168212 4.02660558 1.\n", + " 1. -3.31403523 4.03059697 3.1156322 4.44499882 -1.06082105]\n", + "[ 0.02842539 0.35450269 -0.46387317 -0.04915912 0.06930392 -0.4556507\n", + " 0.14912455 0.18508441 0.14912424 -0.00232833 -0.42207671 0.14871403\n", + " 0.14871471 0.1594065 -0.02609611 0.00793556 -0.35512943 0.37396025]\n", + "[8.28722292 8.42632817 1.41594719 4.49738835 3.96992938 4.50523702\n", + " 0.85087545 7.60771228 0.85087576 4.02401045 4.44868229 0.85128597\n", + " 0.85128529 3.47344173 4.05669308 3.10769664 4.80012825 1.43478131]\n", + "[H]C(=O)C1=C(N=C(O1)I)C([H])([H])[H]\n", + "[ 1. 4.00286836 1.10944432 4.06758382 -19.78686707\n", + " 2.59822423 1.8120745 4.28801127 4.0205801 4.04576888\n", + " 1. -9.15291692 1. ]\n", + "[ 0.06546164 0.36068609 -0.44537823 -0.05716614 -0.19931737 0.31940729\n", + " 0.06065652 -0.45596726 0.3258064 -0.5273642 0.17931977 0.19457443\n", + " 0.17932225]\n", + "[ 0.93453836 3.64218227 1.55482256 4.12474996 19.5875497 2.27881694\n", + " 1.75141797 4.74397853 3.6947737 4.57313308 0.82068023 9.34749135\n", + " 0.82067775]\n", + "[H]c1c(nc(c(c1I)[H])C([H])([H])C([H])([H])[H])[H]\n", + "[-12.24983285 2.9530146 1.96341531 1.66144463 1.27774118\n", + " 2.85383409 2.97325471 4.59385902 -8.86352912 1.84245041\n", + " 0.99999998 -3.42987092 1.29060177 0.96472251 1.\n", + " 0.91245558 -0.74296357]\n", + "[ 0.18113826 -0.25258058 0.16936837 -0.46774904 0.39088372 -0.28342736\n", + " 0.00654153 -0.02142397 0.17977835 -0.31040398 0.15315936 0.1330044\n", + " -0.41133434 0.1375229 0.13572915 0.1520353 0.10777818]\n", + "[12.43097111 3.20559518 1.79404694 2.12919367 0.88685746 3.13726145\n", + " 2.96671318 4.61528299 9.04330747 2.15285439 0.84684063 3.56287532\n", + " 1.70193611 0.8271996 0.86427085 0.76042029 0.85074175]\n" + ] + } + ], + "source": [ + "import numpy as np\n", + "n_mbis_diff = 0\n", + "n_mbis_diff_i = 0\n", + "n_lowdin_diff = 0\n", + "n_mulliken_diff = 0\n", + "n_dipole_diff = 0\n", + "for i,record in enumerate(ddx_dataset_records):\n", + " ddx_record = record[0]\n", + " vac_record = vac_records_w_ddx[i][0]\n", + " # if vac_record.molecule_id != ddx_record.molecule_id: print('False') # Always True\n", + "\n", + " ddx_mbis = np.array(ddx_record.properties['mbis charges'])\n", + " vac_mbis = np.array(vac_record.properties['mbis charges'])\n", + " \n", + " ddx_lowdin = np.array(ddx_record.properties['lowdin charges'])\n", + " vac_lowdin = np.array(vac_record.properties['lowdin charges'])\n", + "\n", + " ddx_mulliken = np.array(ddx_record.properties['mulliken charges'])\n", + " vac_mulliken = np.array(vac_record.properties['mulliken charges'])\n", + "\n", + " ddx_dipole = np.array(ddx_record.properties['pbe0 dipole'])\n", + " vac_dipole = np.array(vac_record.properties['pbe0 dipole'])\n", + " if np.any(np.abs(vac_mbis - ddx_mbis) > 1) :\n", + " print(record[1].to_smiles())\n", + " print(ddx_mbis)\n", + " print(vac_mbis)\n", + " print(np.abs(vac_mbis - ddx_mbis))\n", + " n_mbis_diff += 1\n", + " if \"I\" in record[1].to_smiles():\n", + " n_mbis_diff_i += 1\n", + " \n", + " elif np.any(np.abs(vac_lowdin - ddx_lowdin) > 1):\n", + " print(record[1].to_smiles())\n", + " print(ddx_lowdin)\n", + " print(vac_lowdin)\n", + " print(np.abs(vac_lowdin - ddx_lowdin))\n", + " n_lowdin_diff += 1\n", + "\n", + " elif np.any(np.abs(vac_mulliken - ddx_mulliken) > 1):\n", + " print(record[1].to_smiles())\n", + " print(ddx_mulliken)\n", + " print(vac_mulliken)\n", + " print(np.abs(vac_mulliken - ddx_mulliken))\n", + " n_mulliken_diff += 1\n", + " \n", + " elif np.any(np.abs(vac_dipole - ddx_dipole) > 2):\n", + " print(record[1].to_smiles())\n", + " print(ddx_dipole)\n", + " print(vac_dipole)\n", + " print(np.abs(vac_dipole - ddx_dipole))\n", + " n_dipole_diff += 1" + ] + }, + { + "cell_type": "code", + "execution_count": 12, + "id": "e5063e0e-5f28-449d-b3be-740d972e1f49", + "metadata": { + "execution": { + "iopub.execute_input": "2024-10-25T20:28:29.396621Z", + "iopub.status.busy": "2024-10-25T20:28:29.396466Z", + "iopub.status.idle": "2024-10-25T20:28:29.399675Z", + "shell.execute_reply": "2024-10-25T20:28:29.399186Z", + "shell.execute_reply.started": "2024-10-25T20:28:29.396607Z" + } + }, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "MBIS differences: 51 13\n", + "Lowdin differences: 0\n", + "Mulliken differences: 0\n", + "Dipole differences: 0\n" + ] + } + ], + "source": [ + "print('MBIS differences: ', n_mbis_diff,n_mbis_diff_i)\n", + "print('Lowdin differences: ',n_lowdin_diff)\n", + "print('Mulliken differences: ',n_mulliken_diff)\n", + "print('Dipole differences: ', n_dipole_diff)" + ] + }, + { + "cell_type": "markdown", + "id": "480619c9-19a0-4751-8380-21e2234ee8bf", + "metadata": {}, + "source": [ + "Tried cutoffs for the \"problematic\" charge difference of 0.15, 0.25, and 0.5. Results with `0.15 < charge difference < 0.5` seemed fine. Using `0.5 < charge difference` only yielded differences larger than ~6. I decided to use 1 just for flexibility, but anything between 0.5 and 5 should give the same result.\n", + "\n", + "Note that these were exclusive categories, so 0 Lowdin charge differences indicates that no molecules had a large Lowdin charge difference but _not_ a large MBIS difference. Typically all the molecules with a large MBIS charge difference also had large Lowdin and Mulliken charge differences.\n", + "\n", + "Luckily not too many of the sucessful calculations are secretly buggy." + ] + }, + { + "cell_type": "markdown", + "id": "97d5bbb4-2a65-4da0-b5c9-ad79a0463364", + "metadata": {}, + "source": [ + "# Look at Errored molecules\n", + "Need to do this directly through QCA because the above just downloaded the complete records" + ] + }, + { + "cell_type": "code", + "execution_count": 13, + "id": "522e5cdc-665b-4a71-845f-ffd652135589", + "metadata": { + "execution": { + "iopub.execute_input": "2024-10-25T20:29:08.050704Z", + "iopub.status.busy": "2024-10-25T20:29:08.049678Z", + "iopub.status.idle": "2024-10-25T20:29:12.431035Z", + "shell.execute_reply": "2024-10-25T20:29:12.430534Z", + "shell.execute_reply.started": "2024-10-25T20:29:08.050649Z" + } + }, + "outputs": [ + { + "data": { + "text/plain": [ + "" + ] + }, + "execution_count": 13, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "client.query_singlepoints()" + ] + }, + { + "cell_type": "code", + "execution_count": 14, + "id": "fd3d5108-8f81-414b-961d-b6ca7153702e", + "metadata": { + "execution": { + "iopub.execute_input": "2024-10-25T20:29:24.509929Z", + "iopub.status.busy": "2024-10-25T20:29:24.508545Z", + "iopub.status.idle": "2024-10-25T20:29:24.633465Z", + "shell.execute_reply": "2024-10-25T20:29:24.632043Z", + "shell.execute_reply.started": "2024-10-25T20:29:24.509864Z" + } + }, + "outputs": [], + "source": [ + "dataset_qcp = client.get_dataset(dataset_name='OpenFF NAGL2 ESP Timing Benchmark v1.1',dataset_type='SinglePoint')" + ] + }, + { + "cell_type": "code", + "execution_count": 15, + "id": "8a2d777f-ac66-445c-bb42-335975bcff3b", + "metadata": { + "execution": { + "iopub.execute_input": "2024-10-25T20:29:24.657764Z", + "iopub.status.busy": "2024-10-25T20:29:24.657175Z", + "iopub.status.idle": "2024-10-25T20:29:24.776585Z", + "shell.execute_reply": "2024-10-25T20:29:24.774857Z", + "shell.execute_reply.started": "2024-10-25T20:29:24.657725Z" + } + }, + "outputs": [ + { + "data": { + "text/plain": [ + "{'pbe0/def2-TZVPPD': {: 1009},\n", + " 'pbe0/def2-TZVPPD/ddx-water': {: 664,\n", + " : 345}}" + ] + }, + "execution_count": 15, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "dataset_qcp.status()" + ] + }, + { + "cell_type": "markdown", + "id": "3bb90b20-2430-40c0-b726-3cb40492e357", + "metadata": {}, + "source": [ + "## Sort molecules by error type\n", + "\n", + "Three categories:\n", + "* ADIIS convergence failure: Accelerated DIIS portion of the SCF failed, never even gets to regular DIIS.\n", + "* SCF convergence failure: Overall SCF convergence fails, but ADIIS was successful.\n", + "* MBIS convergence failure: Overall SCF converges, but MBIS algorithm fails to converge. Typically indicates convergence to a \"weird\" wavefunction.\n", + "\n" + ] + }, + { + "cell_type": "code", + "execution_count": 16, + "id": "4f578e32-7a61-4854-9b84-41e9eded52a4", + "metadata": { + "execution": { + "iopub.execute_input": "2024-10-25T20:31:42.755020Z", + "iopub.status.busy": "2024-10-25T20:31:42.748250Z", + "iopub.status.idle": "2024-10-25T20:35:19.014987Z", + "shell.execute_reply": "2024-10-25T20:35:19.011026Z", + "shell.execute_reply.started": "2024-10-25T20:31:42.754932Z" + }, + "scrolled": true + }, + "outputs": [], + "source": [ + "mbis_err = []\n", + "scf_conv_err = []\n", + "adiis_err = []\n", + "i_errs = []\n", + "for e_name, s_name, record in dataset_qcp.iterate_records(status='error'):\n", + " if \"I\" in e_name:\n", + " i_errs.append((e_name,s_name))\n", + " if 'could not converge MBIS' in dataset_qcp.get_record(e_name, s_name).error['error_message']:\n", + " mbis_err.append((e_name,s_name))\n", + " elif 'Could not converge SCF iterations in 200 iterations' in dataset_qcp.get_record(e_name, s_name).error['error_message']:\n", + " scf_conv_err.append((e_name,s_name))\n", + " elif 'ADIIS minimization failed' in dataset_qcp.get_record(e_name, s_name).error['error_message']:\n", + " adiis_err.append((e_name,s_name))\n", + " else:\n", + " print(e_name,s_name) " + ] + }, + { + "cell_type": "code", + "execution_count": 17, + "id": "57fd64ea-573e-4478-a392-63183f2e39e8", + "metadata": { + "execution": { + "iopub.execute_input": "2024-10-25T20:35:19.030278Z", + "iopub.status.busy": "2024-10-25T20:35:19.029555Z", + "iopub.status.idle": "2024-10-25T20:35:19.039846Z", + "shell.execute_reply": "2024-10-25T20:35:19.038909Z", + "shell.execute_reply.started": "2024-10-25T20:35:19.030232Z" + } + }, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "MBIS convergence error: 209\n", + "SCF convergence error: 113\n", + "ADIIS convergence error: 23\n", + "total errors with I: 22\n" + ] + } + ], + "source": [ + "print('MBIS convergence error: ',len(mbis_err))\n", + "print('SCF convergence error: ',len(scf_conv_err))\n", + "print('ADIIS convergence error: ',len(adiis_err))\n", + "print(\"total errors with I: \",len(i_errs))" + ] + }, + { + "cell_type": "markdown", + "id": "9b84b1cf-a593-4a2f-854e-71e26b4fb413", + "metadata": {}, + "source": [ + "Total there are 53 I-containing molecules, 22 crashed and 13 converged but gave large discrepencies between PCM and vacuum" + ] + }, + { + "cell_type": "markdown", + "id": "dadca364-36aa-4640-aa8a-3358a8f032d5", + "metadata": {}, + "source": [ + "## Examining error files of different error types to debug/re-run locally\n", + "\n", + "All tested molecules without I converged using PBE0 and expanding the extent of the radial grid using `dft_bs_radius_alpha 5.0`" + ] + }, + { + "cell_type": "code", + "execution_count": 22, + "id": "a06e9338-1448-42ff-b5d4-8880f8006ee9", + "metadata": { + "execution": { + "iopub.execute_input": "2024-10-16T23:32:20.284984Z", + "iopub.status.busy": "2024-10-16T23:32:20.284667Z", + "iopub.status.idle": "2024-10-16T23:32:20.730473Z", + "shell.execute_reply": "2024-10-16T23:32:20.729761Z", + "shell.execute_reply.started": "2024-10-16T23:32:20.284952Z" + }, + "scrolled": true + }, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "QCEngine Unknown Error: \n", + " -----------------------------------------------------------------------\n", + " Psi4: An Open-Source Ab Initio Electronic Structure Package\n", + " Psi4 1.9.1 release\n", + "\n", + " Git: Rev {} zzzzzzz \n", + "\n", + "\n", + " D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish,\n", + " M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio,\n", + " A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer,\n", + " R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni,\n", + " J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein,\n", + " B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov,\n", + " K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King,\n", + " F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill,\n", + " J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002\n", + "\n", + " Additional Code Authors\n", + " E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger,\n", + " J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang,\n", + " P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide,\n", + " M. F. Herbst, and D. L. Poole\n", + "\n", + " Previous Authors, Complete List of Code Contributors,\n", + " and Citations for Specific Modules\n", + " https://github.com/psi4/psi4/blob/master/codemeta.json\n", + " https://github.com/psi4/psi4/graphs/contributors\n", + " http://psicode.org/psi4manual/master/introduction.html#citing-psifour\n", + "\n", + " -----------------------------------------------------------------------\n", + "\n", + "\n", + " Psi4 started on: Monday, 30 September 2024 10:58PM\n", + "\n", + " Process ID: 333\n", + " Host: openff-qca-qm-arm-pyddx-858499c97f-9mrbg\n", + " PSIDATADIR: /opt/conda/envs/qcfractal/share/psi4\n", + " Memory: 12.0 GiB\n", + " Threads: 6\n", + " \n", + " ==> Input QCSchema <==\n", + "\n", + "--------------------------------------------------------------------------\n", + "{'driver': 'properties',\n", + " 'extras': {},\n", + " 'id': '138467487',\n", + " 'keywords': {'ddx': True,\n", + " 'ddx_model': 'pcm',\n", + " 'ddx_radii_scaling': 1.1,\n", + " 'ddx_radii_set': 'uff',\n", + " 'ddx_solvent': 'water',\n", + " 'ddx_solvent_epsilon': 78.4,\n", + " 'dft_radial_points': 99,\n", + " 'dft_spherical_points': 590,\n", + " 'function_kwargs': {'properties': ['dipole', 'quadrupole', 'lowdin_charges', 'mulliken_charges',\n", + " 'mbis_charges', 'mayer_indices', 'wiberg_lowdin_indices',\n", + " 'dipole_polarizabilities']},\n", + " 'maxiter': 200},\n", + " 'model': {'basis': 'def2-tzvppd', 'method': 'pbe0'},\n", + " 'molecule': {'connectivity': [[0, 1, 1.0], [0, 10, 1.0], [0, 11, 1.0], [0, 12, 1.0], [1, 2, 1.0], [1, 8, 1.0],\n", + " [1, 13, 1.0], [2, 3, 1.0], [2, 14, 1.0], [2, 15, 1.0], [3, 4, 2.0], [3, 7, 1.0],\n", + " [4, 5, 1.0], [4, 16, 1.0], [5, 6, 2.0], [5, 17, 1.0], [6, 7, 1.0], [6, 18, 1.0],\n", + " [8, 9, 1.0], [8, 19, 1.0], [8, 20, 1.0], [9, 21, 1.0], [9, 22, 1.0], [9, 23, 1.0]],\n", + " 'extras': {'_qcfractal_tags': {'keywords': '2', 'program': 'psi4'},\n", + " 'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:18][C:6]1=[C:7]([S:8][C:4](=[C:5]1[H:17])[C:3]([H:15])([H:16])[C:2]([H:14])([C:1]([H:11])([H:12])[H:13])[C:9]([H:20])([H:21])[N+:10]([H:22])([H:23])[H:24])[H:19]'},\n", + " 'fix_com': True,\n", + " 'fix_orientation': True,\n", + " 'fix_symmetry': 'c1',\n", + " 'geometry': [-1.58079407, -0.91976149, 0.79522418, -4.12803011, -0.3721292, -0.46729023, -6.39972935,\n", + " -1.18137425, 1.18353365, -6.54063941, -3.98556567, 1.65854563, -7.38401189, -5.7870937,\n", + " 0.06544273, -7.27765927, -8.28408242, 1.11853104, -6.36658697, -8.2992056, 3.48994386,\n", + " -5.61415792, -5.29965977, 4.51652891, -4.45851133, 2.43572598, -1.07676022, -2.42516728,\n", + " 3.36692539, -2.87606498, 0.01889735, -0.50908947, -0.42994646, -1.43934959, -2.90061183,\n", + " 1.27024061, -1.35936112, 0.15719609, 2.52888507, -4.24059392, -1.42384643, -2.2303947,\n", + " -6.32653395, -0.17224787, 2.969332, -8.13604879, -0.59922723, 0.2569461, -8.09660471,\n", + " -5.39712772, -1.79700264, -7.87639388, -9.95023414, 0.13063233, -6.1048971, -9.89036672,\n", + " 4.71213904, -4.31091848, 3.61112259, 0.58747926, -6.23396509, 2.81758844, -2.00915201,\n", + " -2.41281081, 2.35097352, -4.49402332, -0.68604509, 3.22307859, -2.1028645, -2.68983199,\n", + " 5.19807368, -3.35205673],\n", + " 'id': 123357048,\n", + " 'identifiers': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:18][C:6]1=[C:7]([S:8][C:4](=[C:5]1[H:17])[C:3]([H:15])([H:16])[C:2]([H:14])([C:1]([H:11])([H:12])[H:13])[C:9]([H:20])([H:21])[N+:10]([H:22])([H:23])[H:24])[H:19]',\n", + " 'molecular_formula': 'C8H14NS',\n", + " 'molecule_hash': '11f0f76735236db362c0d6bca312d861b7616f89'},\n", + " 'molecular_charge': 1.0,\n", + " 'molecular_multiplicity': 1,\n", + " 'name': 'C8H14NS',\n", + " 'provenance': {'creator': 'QCElemental',\n", + " 'routine': 'qcelemental.molparse.from_schema',\n", + " 'version': '0.28.0'},\n", + " 'schema_name': 'qcschema_molecule',\n", + " 'schema_version': 2,\n", + " 'symbols': ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'S', 'C', 'N', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H',\n", + " 'H', 'H', 'H', 'H', 'H'],\n", + " 'validated': True},\n", + " 'protocols': {},\n", + " 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.28.0'},\n", + " 'schema_name': 'qcschema_input',\n", + " 'schema_version': 1}\n", + "--------------------------------------------------------------------------\n", + "\n", + "*** tstart() called on openff-qca-qm-arm-pyddx-858499c97f-9mrbg\n", + "*** at Mon Sep 30 22:58:49 2024\n", + "\n", + " PCM or DDX continuum solvation does not make use of molecular symmetry: further calculations in C1 point group.\n", + " => Libint2 <=\n", + "\n", + " Primary basis highest AM E, G, H: 6, 6, 3\n", + " Auxiliary basis highest AM E, G, H: 7, 7, 4\n", + " Onebody basis highest AM E, G, H: -, -, -\n", + " Solid Harmonics ordering: Gaussian\n", + " => Loading Basis Set <=\n", + "\n", + " Name: DEF2-TZVPPD\n", + " Role: ORBITAL\n", + " Keyword: BASIS\n", + " atoms 1-7, 9 entry C line 144 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvppd.gbs \n", + " atoms 8 entry S line 558 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvppd.gbs \n", + " atoms 10 entry N line 181 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvppd.gbs \n", + " atoms 11-24 entry H line 14 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvppd.gbs \n", + "\n", + "\n", + " ---------------------------------------------------------\n", + " SCF\n", + " by Justin Turney, Rob Parrish, Andy Simmonett\n", + " and Daniel G. A. Smith\n", + " RKS Reference\n", + " 6 Threads, 12288 MiB Core\n", + " ---------------------------------------------------------\n", + "\n", + " ==> Geometry <==\n", + "\n", + " Molecular point group: c1\n", + " Full point group: C1\n", + "\n", + " Geometry (in Bohr), charge = 1, multiplicity = 1:\n", + "\n", + " Center X Y Z Mass \n", + " ------------ ----------------- ----------------- ----------------- -----------------\n", + " C -1.580794070000 -0.919761490000 0.795224180000 12.000000000000\n", + " C -4.128030110000 -0.372129200000 -0.467290230000 12.000000000000\n", + " C -6.399729350000 -1.181374250000 1.183533650000 12.000000000000\n", + " C -6.540639410000 -3.985565670000 1.658545630000 12.000000000000\n", + " C -7.384011890000 -5.787093700000 0.065442730000 12.000000000000\n", + " C -7.277659270000 -8.284082420000 1.118531040000 12.000000000000\n", + " C -6.366586970000 -8.299205600000 3.489943860000 12.000000000000\n", + " S -5.614157920000 -5.299659770000 4.516528910000 31.972071174400\n", + " C -4.458511330000 2.435725980000 -1.076760220000 12.000000000000\n", + " N -2.425167280000 3.366925390000 -2.876064980000 14.003074004430\n", + " H 0.018897350000 -0.509089470000 -0.429946460000 1.007825032230\n", + " H -1.439349590000 -2.900611830000 1.270240610000 1.007825032230\n", + " H -1.359361120000 0.157196090000 2.528885070000 1.007825032230\n", + " H -4.240593920000 -1.423846430000 -2.230394700000 1.007825032230\n", + " H -6.326533950000 -0.172247870000 2.969332000000 1.007825032230\n", + " H -8.136048790000 -0.599227230000 0.256946100000 1.007825032230\n", + " H -8.096604710000 -5.397127720000 -1.797002640000 1.007825032230\n", + " H -7.876393880000 -9.950234140000 0.130632330000 1.007825032230\n", + " H -6.104897100000 -9.890366720000 4.712139040000 1.007825032230\n", + " H -4.310918480000 3.611122590000 0.587479260000 1.007825032230\n", + " H -6.233965090000 2.817588440000 -2.009152010000 1.007825032230\n", + " H -2.412810810000 2.350973520000 -4.494023320000 1.007825032230\n", + " H -0.686045090000 3.223078590000 -2.102864500000 1.007825032230\n", + " H -2.689831990000 5.198073680000 -3.352056730000 1.007825032230\n", + "\n", + " Running in c1 symmetry.\n", + "\n", + " Rotational constants: A = 0.03924 B = 0.00726 C = 0.00655 [cm^-1]\n", + " Rotational constants: A = 1176.53022 B = 217.69033 C = 196.47584 [MHz]\n", + " Nuclear repulsion = 615.551725452148276\n", + "\n", + " Charge = 1\n", + " Multiplicity = 1\n", + " Electrons = 84\n", + " Nalpha = 42\n", + " Nbeta = 42\n", + "\n", + " ==> Algorithm <==\n", + "\n", + " SCF Algorithm Type is DF.\n", + " DIIS enabled.\n", + " MOM disabled.\n", + " Fractional occupation disabled.\n", + " Guess Type is SAD.\n", + " Energy threshold = 1.00e-06\n", + " Density threshold = 1.00e-06\n", + " Integral threshold = 1.00e-12\n", + "\n", + " ==> Primary Basis <==\n", + "\n", + " Basis Set: DEF2-TZVPPD\n", + " Blend: DEF2-TZVPPD\n", + " Number of shells: 232\n", + " Number of basis functions: 622\n", + " Number of Cartesian functions: 697\n", + " Spherical Harmonics?: true\n", + " Max angular momentum: 3\n", + "\n", + " ==> DFT Potential <==\n", + "\n", + " => LibXC <=\n", + "\n", + " Version 6.2.2\n", + " S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) (10.1016/j.softx.2017.11.002)\n", + "\n", + " => Composite Functional: PBE0 <= \n", + "\n", + " PBE0 Hyb-GGA Exchange-Correlation Functional\n", + "\n", + " C. Adamo and V. Barone., J. Chem. Phys. 110, 6158 (1999) (10.1063/1.478522)\n", + " M. Ernzerhof and G. E. Scuseria., J. Chem. Phys. 110, 5029 (1999) (10.1063/1.478401)\n", + "\n", + " Deriv = 1\n", + " GGA = TRUE\n", + " Meta = FALSE\n", + "\n", + " Exchange Hybrid = TRUE\n", + " MP2 Hybrid = FALSE\n", + "\n", + " => Exchange Functionals <=\n", + "\n", + " 0.7500 Perdew, Burke & Ernzerhof\n", + "\n", + " => Exact (HF) Exchange <=\n", + "\n", + " 0.2500 HF \n", + "\n", + " => Correlation Functionals <=\n", + "\n", + " 1.0000 Perdew, Burke & Ernzerhof\n", + "\n", + " => LibXC Density Thresholds <==\n", + "\n", + " XC_HYB_GGA_XC_PBEH: 1.00E-15 \n", + "\n", + " => Molecular Quadrature <=\n", + "\n", + " Radial Scheme = TREUTLER\n", + " Pruning Scheme = NONE\n", + " Nuclear Scheme = TREUTLER\n", + "\n", + " Blocking Scheme = OCTREE\n", + " BS radius alpha = 1\n", + " Pruning alpha = 1\n", + " Radial Points = 99\n", + " Spherical Points = 590\n", + " Total Points = 1291432\n", + " Total Blocks = 8697\n", + " Max Points = 256\n", + " Max Functions = 511\n", + " Weights Tolerance = 1.00E-15\n", + "\n", + " => Loading Basis Set <=\n", + "\n", + " Name: (DEF2-TZVPPD AUX)\n", + " Role: JKFIT\n", + " Keyword: DF_BASIS_SCF\n", + " atoms 1-7, 9 entry C line 198 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs \n", + " atoms 8 entry S line 903 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs \n", + " atoms 10 entry N line 258 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs \n", + " atoms 11-24 entry H line 18 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs \n", + "\n", + " +----------------------------------------------------------------+\n", + " | |\n", + " | 888 888 Y8b d8Y |\n", + " | 888 888 Y8b d8Y |\n", + " | 888 888 Y8888Y |\n", + " | .d88888 .d88888 Y88Y |\n", + " | d88 888 d88 888 d88b |\n", + " | 888 888 888 888 d8888b |\n", + " | Y88b 888 Y88b 888 d8Y Y8b |\n", + " | Y88888 Y88888 d8Y Y8b |\n", + " | |\n", + " | https://ddsolvation.github.io/ddX/ |\n", + " | Version: 0.6.0 |\n", + " | |\n", + " +----------------------------------------------------------------+\n", + " enable_fmm = True\n", + " eta = 0.1\n", + " fmm_local_lmax = 6\n", + " fmm_multipole_lmax = 9\n", + " incore = False\n", + " jacobi_n_diis = 20\n", + " lmax = 9\n", + " logfile = \n", + " maxiter = 100\n", + " n_lebedev = 302\n", + " n_proc = 6\n", + " shift = 0.0\n", + " solvent_kappa = 0.0\n", + " solvent_epsilon = 78.4\n", + " solvent_epsilon_optical = 1.776\n", + " tol = 1e-08\n", + "\n", + " DDX numerical integration setup:\n", + "\n", + " dft_block_scheme = ATOMIC\n", + " dft_nuclear_scheme = BECKE\n", + " dft_pruning_scheme = ROBUST\n", + " dft_radial_points = 35\n", + " dft_radial_scheme = BECKE\n", + " dft_spherical_points = 110\n", + "\n", + " Cavity sphere setup (in Angstrom):\n", + "\n", + " Charge X Y Z Radius \n", + " ------ ---------- ---------- ---------- ----------\n", + " 6.00 -0.836520 -0.486717 0.420815 2.118050\n", + " 6.00 -2.184459 -0.196922 -0.247279 2.118050\n", + " 6.00 -3.386591 -0.625156 0.626299 2.118050\n", + " 6.00 -3.461157 -2.109071 0.877665 2.118050\n", + " 6.00 -3.907451 -3.062398 0.034631 2.118050\n", + " 6.00 -3.851171 -4.383748 0.591901 2.118050\n", + " 6.00 -3.369053 -4.391750 1.846799 2.118050\n", + " 16.00 -2.970884 -2.804459 2.390044 2.219250\n", + " 6.00 -2.359343 1.288931 -0.569797 2.118050\n", + " 7.00 -1.283343 1.781700 -1.521948 2.013000\n", + " 1.00 0.010000 -0.269399 -0.227518 1.587300\n", + " 1.00 -0.761671 -1.534938 0.672182 1.587300\n", + " 1.00 -0.719343 0.083185 1.338228 1.587300\n", + " 1.00 -2.244026 -0.753467 -1.180274 1.587300\n", + " 1.00 -3.347858 -0.091150 1.571303 1.587300\n", + " 1.00 -4.305412 -0.317097 0.135970 1.587300\n", + " 1.00 -4.284539 -2.856037 -0.950933 1.587300\n", + " 1.00 -4.168008 -5.265437 0.069128 1.587300\n", + " 1.00 -3.230572 -5.233757 2.493557 1.587300\n", + " 1.00 -2.281240 1.910924 0.310881 1.587300\n", + " 1.00 -3.298872 1.491004 -1.063197 1.587300\n", + " 1.00 -1.276804 1.244082 -2.378135 1.587300\n", + " 1.00 -0.363039 1.705580 -1.112788 1.587300\n", + " 1.00 -1.423398 2.750702 -1.773832 1.587300\n", + "\n", + " Cavity sphere setup (in Bohr):\n", + "\n", + " Charge X Y Z Radius \n", + " ------ ---------- ---------- ---------- ----------\n", + " 6.00 -1.580794 -0.919761 0.795224 4.002534\n", + " 6.00 -4.128030 -0.372129 -0.467290 4.002534\n", + " 6.00 -6.399729 -1.181374 1.183534 4.002534\n", + " 6.00 -6.540639 -3.985566 1.658546 4.002534\n", + " 6.00 -7.384012 -5.787094 0.065443 4.002534\n", + " 6.00 -7.277659 -8.284082 1.118531 4.002534\n", + " 6.00 -6.366587 -8.299206 3.489944 4.002534\n", + " 16.00 -5.614158 -5.299660 4.516529 4.193775\n", + " 6.00 -4.458511 2.435726 -1.076760 4.002534\n", + " 7.00 -2.425167 3.366925 -2.876065 3.804019\n", + " 1.00 0.018897 -0.509089 -0.429946 2.999562\n", + " 1.00 -1.439350 -2.900612 1.270241 2.999562\n", + " 1.00 -1.359361 0.157196 2.528885 2.999562\n", + " 1.00 -4.240594 -1.423846 -2.230395 2.999562\n", + " 1.00 -6.326534 -0.172248 2.969332 2.999562\n", + " 1.00 -8.136049 -0.599227 0.256946 2.999562\n", + " 1.00 -8.096605 -5.397128 -1.797003 2.999562\n", + " 1.00 -7.876394 -9.950234 0.130632 2.999562\n", + " 1.00 -6.104897 -9.890367 4.712139 2.999562\n", + " 1.00 -4.310918 3.611123 0.587479 2.999562\n", + " 1.00 -6.233965 2.817588 -2.009152 2.999562\n", + " 1.00 -2.412811 2.350974 -4.494023 2.999562\n", + " 1.00 -0.686045 3.223079 -2.102864 2.999562\n", + " 1.00 -2.689832 5.198074 -3.352057 2.999562\n", + "\n", + " ==> Integral Setup <==\n", + "\n", + " DFHelper Memory: AOs need 2.763 GiB; user supplied 2.763 GiB. \n", + " Using in-core AOs.\n", + "\n", + " ==> MemDFJK: Density-Fitted J/K Matrices <==\n", + "\n", + " J tasked: Yes\n", + " K tasked: Yes\n", + " wK tasked: No\n", + " OpenMP threads: 6\n", + " Memory [MiB]: 2828\n", + " Algorithm: Core\n", + " Schwarz Cutoff: 1E-12\n", + " Mask sparsity (%): 12.7222\n", + " Fitting Condition: 1E-10\n", + "\n", + " => Auxiliary Basis Set <=\n", + "\n", + " Basis Set: (DEF2-TZVPPD AUX)\n", + " Blend: DEF2-UNIVERSAL-JKFIT\n", + " Number of shells: 347\n", + " Number of basis functions: 1057\n", + " Number of Cartesian functions: 1240\n", + " Spherical Harmonics?: true\n", + " Max angular momentum: 4\n", + "\n", + " Cached 33.3% of DFT collocation blocks in 4.893 [GiB].\n", + "\n", + " Minimum eigenvalue in the overlap matrix is 9.3024160021E-07.\n", + " Reciprocal condition number of the overlap matrix is 5.1097685073E-08.\n", + " Using symmetric orthogonalization.\n", + "\n", + " ==> Pre-Iterations <==\n", + "\n", + " SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information).\n", + "\n", + " -------------------------\n", + " Irrep Nso Nmo \n", + " -------------------------\n", + " A 622 622 \n", + " -------------------------\n", + " Total 622 622\n", + " -------------------------\n", + "\n", + " ==> Iterations <==\n", + "\n", + " Total Energy Delta E RMS |[F,P]|\n", + "\n", + " @DF-RKS iter SAD: -765.52579446593813 -7.65526e+02 0.00000e+00 \n", + " @DF-RKS iter 1: -764.75837242759121 7.67422e-01 2.13531e-03 DIIS/ADIIS\n", + " @DF-RKS iter 2: -763.76233918078356 9.96033e-01 5.51566e-03 DIIS/ADIIS\n", + " @DF-RKS iter 3: -773.81341960859709 -1.00511e+01 8.34120e-03 DIIS/ADIIS\n", + " @DF-RKS iter 4: -785.56557996743516 -1.17522e+01 1.10774e-02 DIIS/ADIIS\n", + " @DF-RKS iter 5: -793.70949058024257 -8.14391e+00 1.22103e-02 DIIS/ADIIS\n", + " @DF-RKS iter 6: -811.83761619779875 -1.81281e+01 1.62075e-02 DIIS/ADIIS\n", + " @DF-RKS iter 7: -848.57469313547108 -3.67371e+01 1.74573e-02 DIIS/ADIIS\n", + " @DF-RKS iter 8: -854.88170258930813 -6.30701e+00 1.44198e-02 DIIS/ADIIS\n", + " @DF-RKS iter 9: -850.80084102476417 4.08086e+00 1.52599e-02 DIIS/ADIIS\n", + " @DF-RKS iter 10: -852.42804055363058 -1.62720e+00 1.50082e-02 DIIS/ADIIS\n", + " @DF-RKS iter 11: -852.39941164277286 2.86289e-02 1.49999e-02 DIIS/ADIIS\n", + " @DF-RKS iter 12: -886.21452492349363 -3.38151e+01 1.42121e-02 DIIS/ADIIS\n", + " @DF-RKS iter 13: -910.05800115018701 -2.38435e+01 1.31225e-02 DIIS/ADIIS\n", + " @DF-RKS iter 14: -914.78984091018799 -4.73184e+00 9.02690e-03 DIIS/ADIIS\n", + " @DF-RKS iter 15: -913.00871207171303 1.78113e+00 8.04905e-03 DIIS/ADIIS\n", + " @DF-RKS iter 16: -924.15176108838489 -1.11430e+01 4.11839e-03 DIIS/ADIIS\n", + " @DF-RKS iter 17: -921.20860431587903 2.94316e+00 4.30327e-03 DIIS/ADIIS\n", + " @DF-RKS iter 18: -924.69469372848687 -3.48609e+00 2.86003e-03 DIIS/ADIIS\n", + " @DF-RKS iter 19: -925.92171244505744 -1.22702e+00 1.45305e-03 DIIS/ADIIS\n", + " @DF-RKS iter 20: -925.11086735890296 8.10845e-01 2.10538e-03 DIIS/ADIIS\n", + " @DF-RKS iter 21: -926.29726141151150 -1.18639e+00 9.68808e-04 DIIS/ADIIS\n", + " @DF-RKS iter 22: -926.45673540306416 -1.59474e-01 5.67498e-04 DIIS/ADIIS\n", + " @DF-RKS iter 23: -926.51051218008843 -5.37768e-02 6.52072e-04 DIIS/ADIIS\n", + " @DF-RKS iter 24: -926.56797021561533 -5.74580e-02 3.68615e-04 DIIS/ADIIS\n", + " @DF-RKS iter 25: -926.58729515143898 -1.93249e-02 3.74543e-04 DIIS/ADIIS\n", + " @DF-RKS iter 26: -926.61933964689808 -3.20445e-02 4.19021e-04 DIIS/ADIIS\n", + " @DF-RKS iter 27: -926.09239348765095 5.26946e-01 1.29477e-03 DIIS/ADIIS\n", + " @DF-RKS iter 28: -926.37852092344156 -2.86127e-01 7.43650e-04 DIIS/ADIIS\n", + " @DF-RKS iter 29: -926.18463910056596 1.93882e-01 1.10475e-03 DIIS/ADIIS\n", + " @DF-RKS iter 30: -926.35179542895685 -1.67156e-01 7.95880e-04 DIIS/ADIIS\n", + " @DF-RKS iter 31: -926.46959706903806 -1.17802e-01 4.59171e-04 DIIS/ADIIS\n", + " @DF-RKS iter 32: -926.42298990843324 4.66072e-02 5.33911e-04 DIIS/ADIIS\n", + " @DF-RKS iter 33: -926.45004415299059 -2.70542e-02 4.76226e-04 DIIS/ADIIS\n", + " @DF-RKS iter 34: -926.49348805278123 -4.34439e-02 3.45418e-04 DIIS/ADIIS\n", + " @DF-RKS iter 35: -926.50742445391541 -1.39364e-02 3.55978e-04 DIIS/ADIIS\n", + " @DF-RKS iter 36: -926.54850986812698 -4.10854e-02 3.22848e-04 DIIS/ADIIS\n", + " @DF-RKS iter 37: -926.54526748567946 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5.92835e-04 DIIS/ADIIS\n", + " @DF-RKS iter 173: -926.51100402445513 -9.80377e-02 3.23545e-04 DIIS/ADIIS\n", + " @DF-RKS iter 174: -926.51286016657718 -1.85614e-03 3.47912e-04 DIIS/ADIIS\n", + " @DF-RKS iter 175: -926.51996949265322 -7.10933e-03 3.10254e-04 DIIS/ADIIS\n", + " @DF-RKS iter 176: -926.52083130280971 -8.61810e-04 2.89482e-04 DIIS/ADIIS\n", + " @DF-RKS iter 177: -926.53045179373555 -9.62049e-03 2.92273e-04 DIIS/ADIIS\n", + " @DF-RKS iter 178: -926.59110426652182 -6.06525e-02 2.62987e-04 DIIS/ADIIS\n", + " @DF-RKS iter 179: -926.61553599365527 -2.44317e-02 3.15718e-04 DIIS/ADIIS\n", + " @DF-RKS iter 180: -926.54752573518033 6.80103e-02 3.94933e-04 DIIS/ADIIS\n", + " @DF-RKS iter 181: -926.52939512621685 1.81306e-02 2.74603e-04 DIIS/ADIIS\n", + " @DF-RKS iter 182: -926.51884618534064 1.05489e-02 2.89834e-04 DIIS/ADIIS\n", + " @DF-RKS iter 183: -926.49160583604078 2.72403e-02 2.99875e-04 DIIS/ADIIS\n", + " @DF-RKS iter 184: -926.51176312935399 -2.01573e-02 2.93270e-04 DIIS/ADIIS\n", + " @DF-RKS iter 185: -926.55753938265298 -4.57763e-02 3.62489e-04 DIIS/ADIIS\n", + " @DF-RKS iter 186: -926.55534792234516 2.19146e-03 2.62047e-04 DIIS/ADIIS\n", + " @DF-RKS iter 187: -926.55524402471201 1.03898e-04 2.71806e-04 DIIS/ADIIS\n", + " @DF-RKS iter 188: -926.55488887894649 3.55146e-04 3.17611e-04 DIIS/ADIIS\n", + " @DF-RKS iter 189: -926.54772582147280 7.16306e-03 3.20515e-04 DIIS/ADIIS\n", + " @DF-RKS iter 190: -926.54429673141817 3.42909e-03 3.17548e-04 DIIS/ADIIS\n", + " @DF-RKS iter 191: -926.54941788696021 -5.12116e-03 2.91052e-04 DIIS/ADIIS\n", + " @DF-RKS iter 192: -926.55105033074915 -1.63244e-03 2.97024e-04 DIIS/ADIIS\n", + " @DF-RKS iter 193: -926.55449552735729 -3.44520e-03 3.30150e-04 DIIS/ADIIS\n", + " @DF-RKS iter 194: -926.52114361775341 3.33519e-02 2.28393e-04 DIIS/ADIIS\n", + " @DF-RKS iter 195: -926.54950736788646 -2.83638e-02 2.28852e-04 DIIS/ADIIS\n", + " @DF-RKS iter 196: -926.58163047654011 -3.21231e-02 5.37823e-04 DIIS/ADIIS\n", + " @DF-RKS iter 197: -926.57279968812827 8.83079e-03 4.63175e-04 DIIS/ADIIS\n", + " @DF-RKS iter 198: -926.56139160750240 1.14081e-02 3.58516e-04 DIIS/ADIIS\n", + " @DF-RKS iter 199: -926.57153218002520 -1.01406e-02 4.55327e-04 DIIS/ADIIS\n", + " @DF-RKS iter 200: -926.56688494377534 4.64724e-03 4.80101e-04 DIIS/ADIIS\n", + "\n", + "PsiException: Could not converge SCF iterations in 200 iterations.\n", + "\n", + " Failed to converge.\n", + "Traceback (most recent call last):\n", + " File \"/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/schema_wrapper.py\", line 460, in run_qcschema\n", + " ret_data = run_json_qcschema(input_model.dict(), clean, False, keep_wfn=keep_wfn)\n", + " File \"/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/schema_wrapper.py\", line 626, in run_json_qcschema\n", + " val, wfn = methods_dict_[json_data[\"driver\"]](method, **kwargs)\n", + " File \"/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/driver.py\", line 790, in properties\n", + " wfn = procedures[\"properties\"][lowername](lowername, molecule=molecule, **kwargs)\n", + " File \"/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py\", line 3211, in run_scf_property\n", + " scf_wfn = run_scf(name, scf_do_properties=False, do_timer=False, **kwargs)\n", + " File \"/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py\", line 2588, in run_scf\n", + " scf_wfn = scf_helper(name, post_scf=False, **kwargs)\n", + " File \"/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py\", line 1887, in scf_helper\n", + " e_scf = scf_wfn.compute_energy()\n", + " File \"/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py\", line 93, in scf_compute_energy\n", + " raise e\n", + " File \"/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py\", line 86, in scf_compute_energy\n", + " self.iterations()\n", + " File \"/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py\", line 548, in scf_iterate\n", + " raise SCFConvergenceError(\"\"\"SCF iterations\"\"\", self.iteration_, self, Ediff, Dnorm)\n", + "psi4.driver.p4util.exceptions.SCFConvergenceError: Could not converge SCF iterations in 200 iterations.\n", + "\n" + ] + } + ], + "source": [ + "print(dataset_qcp.get_record(scf_conv_err[2][0], scf_conv_err[2][1]).error['error_message'])" + ] + }, + { + "cell_type": "code", + "execution_count": 23, + "id": "cbf8b3d5-b703-4a90-b366-dfcb814c16c0", + "metadata": { + "execution": { + "iopub.execute_input": "2024-10-16T23:32:20.735321Z", + "iopub.status.busy": "2024-10-16T23:32:20.735021Z", + "iopub.status.idle": "2024-10-16T23:32:21.157432Z", + "shell.execute_reply": "2024-10-16T23:32:21.156317Z", + "shell.execute_reply.started": "2024-10-16T23:32:20.735302Z" + }, + "scrolled": true + }, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "QCEngine Unknown Error: \n", + " -----------------------------------------------------------------------\n", + " Psi4: An Open-Source Ab Initio Electronic Structure Package\n", + " Psi4 1.9.1 release\n", + "\n", + " Git: Rev {} zzzzzzz \n", + "\n", + "\n", + " D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish,\n", + " M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio,\n", + " A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer,\n", + " R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni,\n", + " J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein,\n", + " B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov,\n", + " K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King,\n", + " F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill,\n", + " J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002\n", + "\n", + " Additional Code Authors\n", + " E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger,\n", + " J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang,\n", + " P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide,\n", + " M. F. Herbst, and D. L. Poole\n", + "\n", + " Previous Authors, Complete List of Code Contributors,\n", + " and Citations for Specific Modules\n", + " https://github.com/psi4/psi4/blob/master/codemeta.json\n", + " https://github.com/psi4/psi4/graphs/contributors\n", + " http://psicode.org/psi4manual/master/introduction.html#citing-psifour\n", + "\n", + " -----------------------------------------------------------------------\n", + "\n", + "\n", + " Psi4 started on: Tuesday, 01 October 2024 02:07AM\n", + "\n", + " Process ID: 80\n", + " Host: openff-qca-qm-arm-pyddx-858499c97f-xd55n\n", + " PSIDATADIR: /opt/conda/envs/qcfractal/share/psi4\n", + " Memory: 12.0 GiB\n", + " Threads: 6\n", + " \n", + " ==> Input QCSchema <==\n", + "\n", + "--------------------------------------------------------------------------\n", + "{'driver': 'properties',\n", + " 'extras': {},\n", + " 'id': '138467562',\n", + " 'keywords': {'ddx': True,\n", + " 'ddx_model': 'pcm',\n", + " 'ddx_radii_scaling': 1.1,\n", + " 'ddx_radii_set': 'uff',\n", + " 'ddx_solvent': 'water',\n", + " 'ddx_solvent_epsilon': 78.4,\n", + " 'dft_radial_points': 99,\n", + " 'dft_spherical_points': 590,\n", + " 'function_kwargs': {'properties': ['dipole', 'quadrupole', 'lowdin_charges', 'mulliken_charges',\n", + " 'mbis_charges', 'mayer_indices', 'wiberg_lowdin_indices',\n", + " 'dipole_polarizabilities']},\n", + " 'maxiter': 200},\n", + " 'model': {'basis': 'def2-tzvppd', 'method': 'pbe0'},\n", + " 'molecule': {'connectivity': [[0, 1, 1.0], [0, 4, 2.0], [0, 9, 1.0], [1, 2, 2.0], [1, 8, 1.0], [2, 3, 1.0],\n", + " [2, 6, 1.0], [3, 4, 1.0], [4, 5, 1.0], [6, 7, 2.0], [6, 10, 1.0], [8, 11, 1.0],\n", + " [8, 12, 1.0]],\n", + " 'extras': {'_qcfractal_tags': {'keywords': '2', 'program': 'psi4'},\n", + " 'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:10][C:1]1=[C:5]([S:4][C:3](=[C:2]1[N:9]([H:12])[H:13])[C:7](=[O:8])[H:11])[Br:6]'},\n", + " 'fix_com': True,\n", + " 'fix_orientation': True,\n", + " 'fix_symmetry': 'c1',\n", + " 'geometry': [-0.93136158, -0.10804259, -1.83207613, -0.55702666, 1.58666596, -3.92403924, -1.86870338,\n", + " 0.84950685, -6.02155524, -3.58720816, -1.9225322, -5.48983095, -2.48362104, -2.02252214,\n", + " -2.43845873, -3.44628564, -4.63315662, -0.24673908, -1.99957697, 2.0766333, -8.47311069,\n", + " -3.1990706, 1.30554397, -10.22188257, 0.90523028, 3.72309909, -3.65657711, -0.08222131,\n", + " 0.14466393, -0.00904822, -0.90421767, 3.8202413, -8.65532748, 1.55657505, 4.52039518,\n", + " -5.23054696, 2.21676314, 3.64033369, -2.30853656],\n", + " 'id': 123357111,\n", + " 'identifiers': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:10][C:1]1=[C:5]([S:4][C:3](=[C:2]1[N:9]([H:12])[H:13])[C:7](=[O:8])[H:11])[Br:6]',\n", + " 'molecular_formula': 'BrC5H4NOS',\n", + " 'molecule_hash': 'aa17fcbccb42ca39cc6a39463dd04da85e59c0bf'},\n", + " 'molecular_charge': 0.0,\n", + " 'molecular_multiplicity': 1,\n", + " 'name': 'BrC5H4NOS',\n", + " 'provenance': {'creator': 'QCElemental',\n", + " 'routine': 'qcelemental.molparse.from_schema',\n", + " 'version': '0.28.0'},\n", + " 'schema_name': 'qcschema_molecule',\n", + " 'schema_version': 2,\n", + " 'symbols': ['C', 'C', 'C', 'S', 'C', 'Br', 'C', 'O', 'N', 'H', 'H', 'H', 'H'],\n", + " 'validated': True},\n", + " 'protocols': {},\n", + " 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.28.0'},\n", + " 'schema_name': 'qcschema_input',\n", + " 'schema_version': 1}\n", + "--------------------------------------------------------------------------\n", + "\n", + "*** tstart() called on openff-qca-qm-arm-pyddx-858499c97f-xd55n\n", + "*** at Tue Oct 1 02:07:11 2024\n", + "\n", + " PCM or DDX continuum solvation does not make use of molecular symmetry: further calculations in C1 point group.\n", + " => Libint2 <=\n", + "\n", + " Primary basis highest AM E, G, H: 6, 6, 3\n", + " Auxiliary basis highest AM E, G, H: 7, 7, 4\n", + " Onebody basis highest AM E, G, H: -, -, -\n", + " Solid Harmonics ordering: Gaussian\n", + " => Loading Basis Set <=\n", + "\n", + " Name: DEF2-TZVPPD\n", + " Role: ORBITAL\n", + " Keyword: BASIS\n", + " atoms 1-3, 5, 7 entry C line 144 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvppd.gbs \n", + " atoms 4 entry S line 558 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvppd.gbs \n", + " atoms 6 entry BR line 1656 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvppd.gbs \n", + " atoms 8 entry O line 218 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvppd.gbs \n", + " atoms 9 entry N line 181 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvppd.gbs \n", + " atoms 10-13 entry H line 14 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvppd.gbs \n", + "\n", + "\n", + " ---------------------------------------------------------\n", + " SCF\n", + " by Justin Turney, Rob Parrish, Andy Simmonett\n", + " and Daniel G. A. Smith\n", + " RKS Reference\n", + " 6 Threads, 12288 MiB Core\n", + " ---------------------------------------------------------\n", + "\n", + " ==> Geometry <==\n", + "\n", + " Molecular point group: c1\n", + " Full point group: C1\n", + "\n", + " Geometry (in Bohr), charge = 0, multiplicity = 1:\n", + "\n", + " Center X Y Z Mass \n", + " ------------ ----------------- ----------------- ----------------- -----------------\n", + " C -0.931361580000 -0.108042590000 -1.832076130000 12.000000000000\n", + " C -0.557026660000 1.586665960000 -3.924039240000 12.000000000000\n", + " C -1.868703380000 0.849506850000 -6.021555240000 12.000000000000\n", + " S -3.587208160000 -1.922532200000 -5.489830950000 31.972071174400\n", + " C -2.483621040000 -2.022522140000 -2.438458730000 12.000000000000\n", + " BR -3.446285640000 -4.633156620000 -0.246739080000 78.918337600000\n", + " C -1.999576970000 2.076633300000 -8.473110690000 12.000000000000\n", + " O -3.199070600000 1.305543970000 -10.221882570000 15.994914619570\n", + " N 0.905230280000 3.723099090000 -3.656577110000 14.003074004430\n", + " H -0.082221310000 0.144663930000 -0.009048220000 1.007825032230\n", + " H -0.904217670000 3.820241300000 -8.655327480000 1.007825032230\n", + " H 1.556575050000 4.520395180000 -5.230546960000 1.007825032230\n", + " H 2.216763140000 3.640333690000 -2.308536560000 1.007825032230\n", + "\n", + " Running in c1 symmetry.\n", + "\n", + " Rotational constants: A = 0.01909 B = 0.01134 C = 0.00712 [cm^-1]\n", + " Rotational constants: A = 572.22497 B = 340.01115 C = 213.33881 [MHz]\n", + " Nuclear repulsion = 733.640371354541912\n", + "\n", + " Charge = 0\n", + " Multiplicity = 1\n", + " Electrons = 100\n", + " Nalpha = 50\n", + " Nbeta = 50\n", + "\n", + " ==> Algorithm <==\n", + "\n", + " SCF Algorithm Type is DF.\n", + " DIIS enabled.\n", + " MOM disabled.\n", + " Fractional occupation disabled.\n", + " Guess Type is SAD.\n", + " Energy threshold = 1.00e-06\n", + " Density threshold = 1.00e-06\n", + " Integral threshold = 1.00e-12\n", + "\n", + " ==> Primary Basis <==\n", + "\n", + " Basis Set: DEF2-TZVPPD\n", + " Blend: DEF2-TZVPPD\n", + " Number of shells: 156\n", + " Number of basis functions: 438\n", + " Number of Cartesian functions: 499\n", + " Spherical Harmonics?: true\n", + " Max angular momentum: 3\n", + "\n", + " ==> DFT Potential <==\n", + "\n", + " => LibXC <=\n", + "\n", + " Version 6.2.2\n", + " S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) (10.1016/j.softx.2017.11.002)\n", + "\n", + " => Composite Functional: PBE0 <= \n", + "\n", + " PBE0 Hyb-GGA Exchange-Correlation Functional\n", + "\n", + " C. Adamo and V. Barone., J. Chem. Phys. 110, 6158 (1999) (10.1063/1.478522)\n", + " M. Ernzerhof and G. E. Scuseria., J. Chem. Phys. 110, 5029 (1999) (10.1063/1.478401)\n", + "\n", + " Deriv = 1\n", + " GGA = TRUE\n", + " Meta = FALSE\n", + "\n", + " Exchange Hybrid = TRUE\n", + " MP2 Hybrid = FALSE\n", + "\n", + " => Exchange Functionals <=\n", + "\n", + " 0.7500 Perdew, Burke & Ernzerhof\n", + "\n", + " => Exact (HF) Exchange <=\n", + "\n", + " 0.2500 HF \n", + "\n", + " => Correlation Functionals <=\n", + "\n", + " 1.0000 Perdew, Burke & Ernzerhof\n", + "\n", + " => LibXC Density Thresholds <==\n", + "\n", + " XC_HYB_GGA_XC_PBEH: 1.00E-15 \n", + "\n", + " => Molecular Quadrature <=\n", + "\n", + " Radial Scheme = TREUTLER\n", + " Pruning Scheme = NONE\n", + " Nuclear Scheme = TREUTLER\n", + "\n", + " Blocking Scheme = OCTREE\n", + " BS radius alpha = 1\n", + " Pruning alpha = 1\n", + " Radial Points = 99\n", + " Spherical Points = 590\n", + " Total Points = 711076\n", + " Total Blocks = 4964\n", + " Max Points = 256\n", + " Max Functions = 382\n", + " Weights Tolerance = 1.00E-15\n", + "\n", + " => Loading Basis Set <=\n", + "\n", + " Name: (DEF2-TZVPPD AUX)\n", + " Role: JKFIT\n", + " Keyword: DF_BASIS_SCF\n", + " atoms 1-3, 5, 7 entry C line 198 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs \n", + " atoms 4 entry S line 903 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs \n", + " atoms 6 entry BR line 3124 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs \n", + " atoms 8 entry O line 318 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs \n", + " atoms 9 entry N line 258 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs \n", + " atoms 10-13 entry H line 18 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs \n", + "\n", + " +----------------------------------------------------------------+\n", + " | |\n", + " | 888 888 Y8b d8Y |\n", + " | 888 888 Y8b d8Y |\n", + " | 888 888 Y8888Y |\n", + " | .d88888 .d88888 Y88Y |\n", + " | d88 888 d88 888 d88b |\n", + " | 888 888 888 888 d8888b |\n", + " | Y88b 888 Y88b 888 d8Y Y8b |\n", + " | Y88888 Y88888 d8Y Y8b |\n", + " | |\n", + " | https://ddsolvation.github.io/ddX/ |\n", + " | Version: 0.6.0 |\n", + " | |\n", + " +----------------------------------------------------------------+\n", + " enable_fmm = True\n", + " eta = 0.1\n", + " fmm_local_lmax = 6\n", + " fmm_multipole_lmax = 9\n", + " incore = False\n", + " jacobi_n_diis = 20\n", + " lmax = 9\n", + " logfile = \n", + " maxiter = 100\n", + " n_lebedev = 302\n", + " n_proc = 6\n", + " shift = 0.0\n", + " solvent_kappa = 0.0\n", + " solvent_epsilon = 78.4\n", + " solvent_epsilon_optical = 1.776\n", + " tol = 1e-08\n", + "\n", + " DDX numerical integration setup:\n", + "\n", + " dft_block_scheme = ATOMIC\n", + " dft_nuclear_scheme = BECKE\n", + " dft_pruning_scheme = ROBUST\n", + " dft_radial_points = 35\n", + " dft_radial_scheme = BECKE\n", + " dft_spherical_points = 110\n", + "\n", + " Cavity sphere setup (in Angstrom):\n", + "\n", + " Charge X Y Z Radius \n", + " ------ ---------- ---------- ---------- ----------\n", + " 6.00 -0.492855 -0.057174 -0.969493 2.118050\n", + " 6.00 -0.294766 0.839627 -2.076512 2.118050\n", + " 6.00 -0.988875 0.449540 -3.186470 2.118050\n", + " 16.00 -1.898269 -1.017360 -2.905093 2.219250\n", + " 6.00 -1.314276 -1.070273 -1.290377 2.118050\n", + " 35.00 -1.823696 -2.451761 -0.130569 2.303950\n", + " 6.00 -1.058131 1.098907 -4.483777 2.118050\n", + " 8.00 -1.692875 0.690864 -5.409187 1.925000\n", + " 7.00 0.479027 1.970179 -1.934977 2.013000\n", + " 1.00 -0.043510 0.076553 -0.004788 1.587300\n", + " 1.00 -0.478491 2.021585 -4.580202 1.587300\n", + " 1.00 0.823704 2.392090 -2.767886 1.587300\n", + " 1.00 1.173061 1.926382 -1.221625 1.587300\n", + "\n", + " Cavity sphere setup (in Bohr):\n", + "\n", + " Charge X Y Z Radius \n", + " ------ ---------- ---------- ---------- ----------\n", + " 6.00 -0.931362 -0.108043 -1.832076 4.002534\n", + " 6.00 -0.557027 1.586666 -3.924039 4.002534\n", + " 6.00 -1.868703 0.849507 -6.021555 4.002534\n", + " 16.00 -3.587208 -1.922532 -5.489831 4.193775\n", + " 6.00 -2.483621 -2.022522 -2.438459 4.002534\n", + " 35.00 -3.446286 -4.633157 -0.246739 4.353835\n", + " 6.00 -1.999577 2.076633 -8.473111 4.002534\n", + " 8.00 -3.199071 1.305544 -10.221883 3.637723\n", + " 7.00 0.905230 3.723099 -3.656577 3.804019\n", + " 1.00 -0.082221 0.144664 -0.009048 2.999562\n", + " 1.00 -0.904218 3.820241 -8.655327 2.999562\n", + " 1.00 1.556575 4.520395 -5.230547 2.999562\n", + " 1.00 2.216763 3.640334 -2.308537 2.999562\n", + "\n", + " ==> Integral Setup <==\n", + "\n", + " DFHelper Memory: AOs need 1.359 GiB; user supplied 2.882 GiB. \n", + " Using in-core AOs.\n", + "\n", + " ==> MemDFJK: Density-Fitted J/K Matrices <==\n", + "\n", + " J tasked: Yes\n", + " K tasked: Yes\n", + " wK tasked: No\n", + " OpenMP threads: 6\n", + " Memory [MiB]: 2950\n", + " Algorithm: Core\n", + " Schwarz Cutoff: 1E-12\n", + " Mask sparsity (%): 8.8739\n", + " Fitting Condition: 1E-10\n", + "\n", + " => Auxiliary Basis Set <=\n", + "\n", + " Basis Set: (DEF2-TZVPPD AUX)\n", + " Blend: DEF2-UNIVERSAL-JKFIT\n", + " Number of shells: 297\n", + " Number of basis functions: 995\n", + " Number of Cartesian functions: 1237\n", + " Spherical Harmonics?: true\n", + " Max angular momentum: 5\n", + "\n", + " Cached 100.0% of DFT collocation blocks in 6.118 [GiB].\n", + "\n", + " Minimum eigenvalue in the overlap matrix is 1.1064327042E-06.\n", + " Reciprocal condition number of the overlap matrix is 7.2325858489E-08.\n", + " Using symmetric orthogonalization.\n", + "\n", + " ==> Pre-Iterations <==\n", + "\n", + " SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information).\n", + "\n", + " -------------------------\n", + " Irrep Nso Nmo \n", + " -------------------------\n", + " A 438 438 \n", + " -------------------------\n", + " Total 438 438\n", + " -------------------------\n", + "\n", + " ==> Iterations <==\n", + "\n", + " Total Energy Delta E RMS |[F,P]|\n", + "\n", + " @DF-RKS iter SAD: -3293.11582723085166 -3.29312e+03 0.00000e+00 \n", + " @DF-RKS iter 1: -3293.77756399069722 -6.61737e-01 4.13463e-03 ADIIS/DIIS\n", + " @DF-RKS iter 2: -3293.88119402996335 -1.03630e-01 7.11025e-03 ADIIS/DIIS\n", + " @DF-RKS iter 3: -3298.72919124605005 -4.84800e+00 4.79372e-03 ADIIS/DIIS\n", + " @DF-RKS iter 4: -3302.79752480768502 -4.06833e+00 5.44692e-03 ADIIS/DIIS\n", + " @DF-RKS iter 5: -3303.15598979183778 -3.58465e-01 4.86755e-03 ADIIS/DIIS\n", + " @DF-RKS iter 6: -3306.42560897408339 -3.26962e+00 5.41215e-03 ADIIS/DIIS\n", + " @DF-RKS iter 7: -3308.44779649874454 -2.02219e+00 5.35544e-03 ADIIS/DIIS\n", + " @DF-RKS iter 8: -3308.99249958467135 -5.44703e-01 5.43502e-03 ADIIS/DIIS\n", + " @DF-RKS iter 9: -3309.49342490506979 -5.00925e-01 5.71025e-03 ADIIS/DIIS\n", + " @DF-RKS iter 10: -3310.18018653607805 -6.86762e-01 5.99936e-03 ADIIS/DIIS\n", + " @DF-RKS iter 11: -3311.22519695130086 -1.04501e+00 6.03816e-03 ADIIS/DIIS\n", + " @DF-RKS iter 12: -3317.94066514044607 -6.71547e+00 9.35538e-03 ADIIS/DIIS\n", + " @DF-RKS iter 13: -3321.60248249186679 -3.66182e+00 7.25389e-03 ADIIS/DIIS\n", + " @DF-RKS iter 14: -3323.39477061127855 -1.79229e+00 6.88516e-03 ADIIS/DIIS\n", + " @DF-RKS iter 15: -3328.15156130784544 -4.75679e+00 6.46787e-03 ADIIS/DIIS\n", + " @DF-RKS iter 16: -3331.25142282727938 -3.09986e+00 7.12336e-03 ADIIS/DIIS\n", + " @DF-RKS iter 17: -3336.08510714344220 -4.83368e+00 7.05537e-03 ADIIS/DIIS\n", + " @DF-RKS iter 18: -3336.95440542263441 -8.69298e-01 7.11260e-03 ADIIS/DIIS\n", + " @DF-RKS iter 19: -3337.49191791001431 -5.37512e-01 7.68124e-03 ADIIS/DIIS\n", + " @DF-RKS iter 20: -3338.42863066307109 -9.36713e-01 7.28808e-03 ADIIS/DIIS\n", + " @DF-RKS iter 21: -3337.93408631987813 4.94544e-01 8.63007e-03 ADIIS/DIIS\n", + " @DF-RKS iter 22: -3340.67863097256759 -2.74454e+00 8.02469e-03 ADIIS/DIIS\n", + " @DF-RKS iter 23: -3341.03184623668676 -3.53215e-01 8.19878e-03 ADIIS/DIIS\n", + " @DF-RKS iter 24: -3342.53714991735160 -1.50530e+00 7.96619e-03 ADIIS/DIIS\n", + " @DF-RKS iter 25: -3339.22528470227462 3.31187e+00 1.16036e-02 ADIIS/DIIS\n", + " @DF-RKS iter 26: -3339.81439876268178 -5.89114e-01 1.20634e-02 ADIIS/DIIS\n", + " @DF-RKS iter 27: -3345.03714306664278 -5.22274e+00 6.99006e-03 ADIIS/DIIS\n", + " @DF-RKS iter 28: -3342.55936246356396 2.47778e+00 1.29353e-02 ADIIS/DIIS\n", + " @DF-RKS iter 29: -3344.57717539866144 -2.01781e+00 1.19610e-02 ADIIS/DIIS\n", + " @DF-RKS iter 30: -3345.66679696029087 -1.08962e+00 1.04824e-02 ADIIS/DIIS\n", + " @DF-RKS iter 31: -3347.42612897388790 -1.75933e+00 7.82409e-03 ADIIS/DIIS\n", + " @DF-RKS iter 32: -3343.41959705556383 4.00653e+00 1.69744e-02 ADIIS/DIIS\n", + " @DF-RKS iter 33: -3346.17923693204011 -2.75964e+00 1.40660e-02 ADIIS/DIIS\n", + " @DF-RKS iter 34: -3345.88366156326128 2.95575e-01 1.37834e-02 ADIIS/DIIS\n", + " @DF-RKS iter 35: -3346.21356127204945 -3.29900e-01 1.36064e-02 ADIIS/DIIS\n", + " @DF-RKS iter 36: -3347.46707501909395 -1.25351e+00 1.23047e-02 ADIIS/DIIS\n", + " @DF-RKS iter 37: -3348.13359878211440 -6.66524e-01 1.16640e-02 ADIIS/DIIS\n", + " @DF-RKS iter 38: -3347.76713885262188 3.66460e-01 1.64374e-02 ADIIS/DIIS\n", + " @DF-RKS iter 39: -3348.37431715535376 -6.07178e-01 1.45179e-02 ADIIS/DIIS\n", + " @DF-RKS iter 40: -3346.88268890386007 1.49163e+00 1.74780e-02 ADIIS/DIIS\n", + " @DF-RKS iter 41: -3349.05279232674911 -2.17010e+00 1.37585e-02 ADIIS/DIIS\n", + " @DF-RKS iter 42: -3345.65076707121989 3.40203e+00 1.54340e-02 ADIIS/DIIS\n", + " @DF-RKS iter 43: -3347.81478968194324 -2.16402e+00 1.52747e-02 ADIIS/DIIS\n", + " @DF-RKS iter 44: -3349.24950846441834 -1.43472e+00 1.52737e-02 ADIIS/DIIS\n", + " @DF-RKS iter 45: -3349.45931176346267 -2.09803e-01 1.49323e-02 ADIIS/DIIS\n", + " @DF-RKS iter 46: -3347.12855806725020 2.33075e+00 1.92337e-02 ADIIS/DIIS\n", + " @DF-RKS iter 47: -3347.21639302056155 -8.78350e-02 1.88481e-02 ADIIS/DIIS\n", + " @DF-RKS iter 48: -3347.06104787529648 1.55345e-01 2.00045e-02 ADIIS/DIIS\n", + " @DF-RKS iter 49: -3350.61303831505347 -3.55199e+00 1.76640e-02 ADIIS/DIIS\n", + " @DF-RKS iter 50: -3349.62316099222153 9.89877e-01 1.91792e-02 ADIIS/DIIS\n", + " @DF-RKS iter 51: -3351.11904738554495 -1.49589e+00 1.76431e-02 ADIIS/DIIS\n", + " @DF-RKS iter 52: -3358.67493139760518 -7.55588e+00 1.73702e-02 ADIIS/DIIS\n", + " @DF-RKS iter 53: -3356.13891833530988 2.53601e+00 1.71393e-02 ADIIS/DIIS\n", + " @DF-RKS iter 54: -3360.00498964910366 -3.86607e+00 1.62976e-02 ADIIS/DIIS\n", + " @DF-RKS iter 55: -3365.44095247581572 -5.43596e+00 1.31879e-02 ADIIS/DIIS\n", + " @DF-RKS iter 56: -3361.83828037321155 3.60267e+00 8.78068e-03 ADIIS/DIIS\n", + " @DF-RKS iter 57: -3368.03709832287132 -6.19882e+00 1.25838e-02 ADIIS/DIIS\n", + " @DF-RKS iter 58: -3373.61279797923271 -5.57570e+00 9.32668e-03 ADIIS/DIIS\n", + " @DF-RKS iter 59: -3374.37540051388396 -7.62603e-01 8.30154e-03 ADIIS/DIIS\n", + " @DF-RKS iter 60: -3375.97891240792251 -1.60351e+00 5.57747e-03 ADIIS/DIIS\n", + " @DF-RKS iter 61: -3377.58581136778548 -1.60690e+00 2.40856e-03 ADIIS/DIIS\n", + " @DF-RKS iter 62: -3377.99789475884972 -4.12083e-01 9.32024e-04 ADIIS/DIIS\n", + " @DF-RKS iter 63: -3378.05804386091995 -6.01491e-02 7.42672e-04 ADIIS/DIIS\n", + " @DF-RKS iter 64: -3378.12284590776517 -6.48020e-02 2.73127e-04 ADIIS/DIIS\n", + " @DF-RKS iter 65: -3378.12707325731481 -4.22735e-03 1.63097e-04 ADIIS/DIIS\n", + " @DF-RKS iter 66: -3378.12897352820755 -1.90027e-03 1.12570e-04 ADIIS/DIIS\n", + " @DF-RKS iter 67: -3378.12965280246726 -6.79274e-04 9.40826e-05 DIIS\n", + " @DF-RKS iter 68: -3378.13038054064964 -7.27738e-04 3.55544e-05 DIIS\n", + " @DF-RKS iter 69: -3378.13051989816904 -1.39358e-04 1.63899e-05 DIIS\n", + " @DF-RKS iter 70: -3378.13053838100041 -1.84828e-05 9.40540e-06 DIIS\n", + " @DF-RKS iter 71: -3378.13054526853148 -6.88753e-06 4.26684e-06 DIIS\n", + " @DF-RKS iter 72: -3378.13054678438630 -1.51585e-06 1.65545e-06 DIIS\n", + " @DF-RKS iter 73: -3378.13054715657654 -3.72190e-07 7.83375e-07 DIIS\n", + " Energy and wave function converged.\n", + "\n", + "\n", + " ==> Post-Iterations <==\n", + "\n", + " Electrons on quadrature grid:\n", + " Ntotal = 100.0003897617 ; deviation = 3.898e-04 \n", + "\n", + " Orbital Energies [Eh]\n", + " ---------------------\n", + "\n", + " Doubly Occupied: \n", + "\n", + " 1A -485.493675 2A -91.671974 3A -64.785815 \n", + " 4A -58.574855 5A -58.570431 6A -58.567918 \n", + " 7A -36.125563 8A -21.878553 9A -16.932174 \n", + " 10A -12.832032 11A -12.662928 12A -12.652431 \n", + " 13A -12.612463 14A -12.244446 15A -11.377178 \n", + " 16A -10.819375 17A -10.499956 18A -10.453119 \n", + " 19A -9.624505 20A -8.700682 21A -8.642369 \n", + " 22A -8.615474 23A -8.596104 24A -8.451654 \n", + " 25A -8.447812 26A -8.440165 27A -7.170682 \n", + " 28A -6.476909 29A -5.759552 30A -4.723368 \n", + " 31A -4.715249 32A -4.709365 33A -4.697451 \n", + " 34A -4.677006 35A -4.674960 36A -4.087166 \n", + " 37A -3.703043 38A -3.606275 39A -3.478735 \n", + " 40A -3.275450 41A -3.220714 42A -2.988345 \n", + " 43A -2.948212 44A -2.824243 45A -2.766455 \n", + " 46A -2.754846 47A -2.681411 48A -2.619428 \n", + " 49A -2.555074 50A -2.542805 \n", + "\n", + " Virtual: \n", + "\n", + " 51A -2.440136 52A -2.392927 53A -2.268982 \n", + " 54A -2.220361 55A -2.200065 56A -2.179759 \n", + " 57A -2.145522 58A -2.079097 59A -2.076750 \n", + " 60A -2.057413 61A -2.021809 62A -1.978399 \n", + " 63A -1.898323 64A -1.845763 65A -1.829326 \n", + " 66A -1.777024 67A -1.735829 68A -1.719727 \n", + " 69A -1.693727 70A -1.672090 71A -1.635322 \n", + " 72A -1.610783 73A -1.568513 74A -1.545848 \n", + " 75A -1.529362 76A -1.485869 77A -1.436899 \n", + " 78A -1.416048 79A -1.401461 80A -1.396684 \n", + " 81A -1.380691 82A -1.357725 83A -1.339646 \n", + " 84A -1.318327 85A -1.287711 86A -1.262200 \n", + " 87A -1.246249 88A -1.242936 89A -1.225311 \n", + " 90A -1.211891 91A -1.208213 92A -1.156364 \n", + " 93A -1.141376 94A -1.083972 95A -1.076661 \n", + " 96A -0.995379 97A -0.982364 98A -0.915646 \n", + " 99A -0.906886 100A -0.888184 101A -0.875556 \n", + " 102A -0.853539 103A -0.820115 104A -0.803141 \n", + " 105A -0.767997 106A -0.740677 107A -0.721509 \n", + " 108A -0.676998 109A -0.626950 110A -0.625542 \n", + " 111A -0.620080 112A -0.598406 113A -0.585661 \n", + " 114A -0.574717 115A -0.527956 116A -0.512594 \n", + " 117A -0.496691 118A -0.467170 119A -0.457633 \n", + " 120A -0.451179 121A -0.440141 122A -0.417489 \n", + " 123A -0.412469 124A -0.392819 125A -0.350597 \n", + " 126A -0.337058 127A -0.330686 128A -0.317032 \n", + " 129A -0.292612 130A -0.269487 131A -0.259342 \n", + " 132A -0.242607 133A -0.224416 134A -0.215342 \n", + " 135A -0.194170 136A -0.186855 137A -0.175813 \n", + " 138A -0.171068 139A -0.164418 140A -0.143568 \n", + " 141A -0.118418 142A -0.105858 143A -0.096613 \n", + " 144A -0.090894 145A -0.074768 146A -0.067703 \n", + " 147A -0.047301 148A -0.023149 149A -0.012279 \n", + " 150A -0.007300 151A 0.017478 152A 0.025819 \n", + " 153A 0.036988 154A 0.040799 155A 0.060487 \n", + " 156A 0.077730 157A 0.090281 158A 0.107770 \n", + " 159A 0.123794 160A 0.131445 161A 0.134796 \n", + " 162A 0.149933 163A 0.173414 164A 0.204415 \n", + " 165A 0.213007 166A 0.217253 167A 0.233582 \n", + " 168A 0.247579 169A 0.249577 170A 0.263486 \n", + " 171A 0.269579 172A 0.278784 173A 0.300436 \n", + " 174A 0.310583 175A 0.343686 176A 0.348971 \n", + " 177A 0.359714 178A 0.366689 179A 0.397706 \n", + " 180A 0.405315 181A 0.419248 182A 0.437092 \n", + " 183A 0.458741 184A 0.460396 185A 0.468807 \n", + " 186A 0.474568 187A 0.492691 188A 0.506042 \n", + " 189A 0.520105 190A 0.526541 191A 0.540154 \n", + " 192A 0.551531 193A 0.560143 194A 0.586710 \n", + " 195A 0.599747 196A 0.608772 197A 0.620139 \n", + " 198A 0.621342 199A 0.645232 200A 0.657581 \n", + " 201A 0.664119 202A 0.671349 203A 0.683175 \n", + " 204A 0.692626 205A 0.700531 206A 0.707401 \n", + " 207A 0.720179 208A 0.722978 209A 0.754297 \n", + " 210A 0.760701 211A 0.774319 212A 0.788024 \n", + " 213A 0.791634 214A 0.807136 215A 0.823275 \n", + " 216A 0.850120 217A 0.856609 218A 0.872068 \n", + " 219A 0.883241 220A 0.892787 221A 0.908055 \n", + " 222A 0.912501 223A 0.936166 224A 0.937546 \n", + " 225A 0.980786 226A 0.992160 227A 1.001455 \n", + " 228A 1.004906 229A 1.033857 230A 1.044702 \n", + " 231A 1.058923 232A 1.067504 233A 1.087381 \n", + " 234A 1.100383 235A 1.118332 236A 1.142789 \n", + " 237A 1.152436 238A 1.179940 239A 1.191721 \n", + " 240A 1.196641 241A 1.220020 242A 1.250750 \n", + " 243A 1.276217 244A 1.292978 245A 1.307132 \n", + " 246A 1.325662 247A 1.345882 248A 1.355999 \n", + " 249A 1.387813 250A 1.403582 251A 1.426528 \n", + " 252A 1.451663 253A 1.466865 254A 1.475464 \n", + " 255A 1.494678 256A 1.531083 257A 1.537803 \n", + " 258A 1.551219 259A 1.585742 260A 1.593421 \n", + " 261A 1.614316 262A 1.640030 263A 1.671471 \n", + " 264A 1.682609 265A 1.686790 266A 1.731941 \n", + " 267A 1.744679 268A 1.755240 269A 1.776566 \n", + " 270A 1.786855 271A 1.801578 272A 1.820993 \n", + " 273A 1.837718 274A 1.870740 275A 1.881734 \n", + " 276A 1.904889 277A 1.915256 278A 1.936931 \n", + " 279A 1.948164 280A 1.960798 281A 1.982032 \n", + " 282A 1.997967 283A 2.022908 284A 2.027023 \n", + " 285A 2.041212 286A 2.057744 287A 2.089548 \n", + " 288A 2.108390 289A 2.119359 290A 2.126215 \n", + " 291A 2.156924 292A 2.164497 293A 2.183595 \n", + " 294A 2.195229 295A 2.218768 296A 2.243809 \n", + " 297A 2.257544 298A 2.262286 299A 2.285842 \n", + " 300A 2.302007 301A 2.329095 302A 2.342775 \n", + " 303A 2.360442 304A 2.380204 305A 2.396811 \n", + " 306A 2.413070 307A 2.441622 308A 2.448945 \n", + " 309A 2.483483 310A 2.500994 311A 2.520517 \n", + " 312A 2.548370 313A 2.549336 314A 2.568768 \n", + " 315A 2.598303 316A 2.619912 317A 2.625315 \n", + " 318A 2.653489 319A 2.662154 320A 2.705867 \n", + " 321A 2.734308 322A 2.746196 323A 2.766520 \n", + " 324A 2.782323 325A 2.815670 326A 2.829666 \n", + " 327A 2.843192 328A 2.877952 329A 2.884580 \n", + " 330A 2.893162 331A 2.921644 332A 2.930841 \n", + " 333A 2.945940 334A 2.960474 335A 2.977593 \n", + " 336A 2.990764 337A 3.007403 338A 3.032740 \n", + " 339A 3.042325 340A 3.066749 341A 3.074852 \n", + " 342A 3.084532 343A 3.118618 344A 3.144947 \n", + " 345A 3.178306 346A 3.209436 347A 3.234480 \n", + " 348A 3.246019 349A 3.268744 350A 3.293856 \n", + " 351A 3.311476 352A 3.348812 353A 3.383235 \n", + " 354A 3.394868 355A 3.427759 356A 3.438550 \n", + " 357A 3.470079 358A 3.512327 359A 3.572002 \n", + " 360A 3.578109 361A 3.590748 362A 3.626342 \n", + " 363A 3.643424 364A 3.660286 365A 3.712313 \n", + " 366A 3.752943 367A 3.783337 368A 3.800574 \n", + " 369A 3.809659 370A 3.837182 371A 3.853433 \n", + " 372A 3.903636 373A 3.946820 374A 3.957951 \n", + " 375A 3.969162 376A 4.029722 377A 4.076530 \n", + " 378A 4.127836 379A 4.169323 380A 4.194087 \n", + " 381A 4.220842 382A 4.240493 383A 4.249033 \n", + " 384A 4.286747 385A 4.325747 386A 4.394474 \n", + " 387A 4.427608 388A 4.462928 389A 4.478351 \n", + " 390A 4.537167 391A 4.575656 392A 4.624071 \n", + " 393A 4.681321 394A 4.688182 395A 4.733054 \n", + " 396A 4.783625 397A 4.789516 398A 4.800708 \n", + " 399A 4.805598 400A 4.878418 401A 4.918031 \n", + " 402A 4.942034 403A 4.972199 404A 5.044698 \n", + " 405A 5.080169 406A 5.156439 407A 5.204802 \n", + " 408A 5.246420 409A 5.259087 410A 5.296117 \n", + " 411A 5.354732 412A 5.471780 413A 5.520576 \n", + " 414A 5.606725 415A 5.667619 416A 5.769158 \n", + " 417A 6.027806 418A 6.129169 419A 6.328242 \n", + " 420A 6.365065 421A 6.452405 422A 6.619622 \n", + " 423A 6.801647 424A 6.847920 425A 6.908744 \n", + " 426A 7.146245 427A 7.461730 428A 7.628856 \n", + " 429A 8.326202 430A 8.931674 431A 18.467539 \n", + " 432A 20.461129 433A 20.809775 434A 21.124412 \n", + " 435A 21.271740 436A 21.979967 437A 30.830927 \n", + " 438A 41.767756 \n", + "\n", + " Final Occupation by Irrep:\n", + " A \n", + " DOCC [ 50 ]\n", + " NA [ 50 ]\n", + " NB [ 50 ]\n", + "\n", + " @DF-RKS Final Energy: -3378.13054715657654\n", + "\n", + " => Energetics <=\n", + "\n", + " Nuclear Repulsion Energy = 733.6403713545419123\n", + " One-Electron Energy = -5653.5080600496876286\n", + " Two-Electron Energy = 1843.9270526815673747\n", + " DFT Exchange-Correlation Energy = -115.6460154706840626\n", + " Empirical Dispersion Energy = 0.0000000000000000\n", + " VV10 Nonlocal Energy = 0.0000000000000000\n", + " DD Solvation Energy = -186.5438956723146759\n", + " Total Energy = -3378.1305471565769949\n", + "\n", + "Computation Completed\n", + "\n", + "\n", + "Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0]\n", + "\n", + "Properties computed using the PBE0 density matrix\n", + "\n", + "\n", + " Multipole Moments:\n", + "\n", + " ------------------------------------------------------------------------------------\n", + " Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.)\n", + " ------------------------------------------------------------------------------------\n", + "\n", + " L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye]\n", + " Dipole X : 303.2640050 -241.5261194 61.7378857\n", + " Dipole Y : 140.7423073 -129.9958691 10.7464382\n", + " Dipole Z : 495.1631864 -356.1831627 138.9800237\n", + " Magnitude : 152.4549095\n", + "\n", + " L = 2. Multiply by 1.3450342976 to convert [e a0^2] to [Debye ang]\n", + " Quadrupole XX : -1627.4642439 806.3684940 -821.0957499\n", + " Quadrupole XY : -624.8818237 662.0159474 37.1341237\n", + " Quadrupole XZ : -1517.8079999 806.7148264 -711.0931735\n", + " Quadrupole YY : -1454.0731171 1039.3430655 -414.7300516\n", + " Quadrupole YZ : 13.2833084 -201.1344445 -187.8511361\n", + " Quadrupole ZZ : -4328.5756650 2317.9548063 -2010.6208587\n", + " Traceless XX : 842.5734314 -581.5202946 261.0531368\n", + " Traceless YY : 1015.9645582 -348.5457231 667.4188351\n", + " Traceless ZZ : -1858.5379897 930.0660177 -928.4719720\n", + "\n", + " ------------------------------------------------------------------------------------\n", + " Mulliken Charges: (a.u.)\n", + " Center Symbol Alpha Beta Spin Total\n", + " 1 C -2.36242 -2.36242 0.00000 10.72485\n", + " 2 C 21.20752 21.20752 0.00000 -36.41504\n", + " 3 C -7.63421 -7.63421 0.00000 21.26841\n", + " 4 S 9.40529 9.40529 0.00000 -2.81059\n", + " 5 C 0.20195 0.20195 0.00000 5.59609\n", + " 6 BR 14.84928 14.84928 0.00000 5.30143\n", + " 7 C 0.37219 0.37219 0.00000 5.25562\n", + " 8 O 9.99800 9.99800 0.00000 -11.99599\n", + " 9 N 1.79041 1.79041 0.00000 3.41918\n", + " 10 H -0.28192 -0.28192 0.00000 1.56385\n", + " 11 H 2.30717 2.30717 0.00000 -3.61433\n", + " 12 H 0.04517 0.04517 0.00000 0.90967\n", + " 13 H 0.10158 0.10158 0.00000 0.79685\n", + "\n", + " Total alpha = 50.00000, Total beta = 50.00000, Total charge = 0.00000\n", + "\n", + " Lowdin Charges: (a.u.)\n", + " Center Symbol Alpha Beta Spin Total\n", + " 1 C 1.91170 1.91170 0.00000 2.17660\n", + " 2 C 3.44235 3.44235 0.00000 -0.88470\n", + " 3 C 4.13842 4.13842 0.00000 -2.27685\n", + " 4 S 9.05276 9.05276 0.00000 -2.10552\n", + " 5 C 1.87398 1.87398 0.00000 2.25204\n", + " 6 BR 14.76212 14.76212 0.00000 5.47576\n", + " 7 C 3.87590 3.87590 0.00000 -1.75180\n", + " 8 O 8.21373 8.21373 0.00000 -8.42746\n", + " 9 N 1.81876 1.81876 0.00000 3.36248\n", + " 10 H 0.12628 0.12628 0.00000 0.74745\n", + " 11 H 0.46519 0.46519 0.00000 0.06962\n", + " 12 H 0.15273 0.15273 0.00000 0.69455\n", + " 13 H 0.16608 0.16608 0.00000 0.66784\n", + "\n", + " Total alpha = 50.00000, Total beta = 50.00000, Total charge = 0.00000\n", + " ==> Computing MBIS Charges <==\n", + "\n", + " Electron Count from Grid (Expected Number): 99.99845 (100.00000)\n", + " Difference: -0.00155\n", + "\n", + "WARNING: The number of electrons calculated using the grid (99.99845) differs from the number of electrons in the molecule by more than 0.001. Try increasing the number of radial or spherical points (mbis_radial_points and mbis_spherical_points options).\n", + "\n", + "Traceback (most recent call last):\n", + " File \"/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/schema_wrapper.py\", line 460, in run_qcschema\n", + " ret_data = run_json_qcschema(input_model.dict(), clean, False, keep_wfn=keep_wfn)\n", + " File \"/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/schema_wrapper.py\", line 626, in run_json_qcschema\n", + " val, wfn = methods_dict_[json_data[\"driver\"]](method, **kwargs)\n", + " File \"/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/driver.py\", line 790, in properties\n", + " wfn = procedures[\"properties\"][lowername](lowername, molecule=molecule, **kwargs)\n", + " File \"/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py\", line 3218, in run_scf_property\n", + " oe.compute()\n", + "RuntimeError: could not converge MBIS. desired 1e-08 but got 5.50418e-05\n", + "value for MBIS iterations iterations exceeded.\n", + "allowed: 500 actual: 500\n", + "\n" + ] + } + ], + "source": [ + "print(dataset_qcp.get_record(mbis_err[1][0], mbis_err[1][1]).error['error_message'])" + ] + }, + { + "cell_type": "code", + "execution_count": 19, + "id": "447be579-98c7-49de-b2d5-3cedf52ac2bc", + "metadata": { + "execution": { + "iopub.execute_input": "2024-10-21T18:10:54.466856Z", + "iopub.status.busy": "2024-10-21T18:10:54.465720Z", + "iopub.status.idle": "2024-10-21T18:10:54.474003Z", + "shell.execute_reply": "2024-10-21T18:10:54.473295Z", + "shell.execute_reply.started": "2024-10-21T18:10:54.466818Z" + } + }, + "outputs": [], + "source": [ + "scf_conv_err_i = [entry for entry in scf_conv_err if 'I' in entry[0]]" + ] + }, + { + "cell_type": "code", + "execution_count": 20, + "id": "10e3e744-a737-428b-bf4e-fc8289880442", + "metadata": { + "execution": { + "iopub.execute_input": "2024-10-21T18:10:54.753082Z", + "iopub.status.busy": "2024-10-21T18:10:54.752778Z", + "iopub.status.idle": "2024-10-21T18:10:54.758124Z", + "shell.execute_reply": "2024-10-21T18:10:54.757524Z", + "shell.execute_reply.started": "2024-10-21T18:10:54.753053Z" + } + }, + "outputs": [ + { + "data": { + "text/plain": [ + "[('C1=C(SC(=N1)N)I', 'pbe0/def2-TZVPPD/ddx-water'),\n", + " ('Cc1cc(c(c(c1)I)N)C', 'pbe0/def2-TZVPPD/ddx-water'),\n", + " ('CSc1cc(cnc1)I', 'pbe0/def2-TZVPPD/ddx-water')]" + ] + }, + "execution_count": 20, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "scf_conv_err_i" + ] + }, + { + "cell_type": "code", + "execution_count": 50, + "id": "a12d0ac1-a028-4a47-a332-ec0811426aab", + "metadata": { + "execution": { + "iopub.execute_input": "2024-10-21T19:00:27.172290Z", + "iopub.status.busy": "2024-10-21T19:00:27.171870Z", + "iopub.status.idle": "2024-10-21T19:00:28.484805Z", + "shell.execute_reply": "2024-10-21T19:00:28.484383Z", + "shell.execute_reply.started": "2024-10-21T19:00:27.172271Z" + }, + "scrolled": true + }, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "QCEngine Unknown Error: \n", + " -----------------------------------------------------------------------\n", + " Psi4: An Open-Source Ab Initio Electronic Structure Package\n", + " Psi4 1.9.1 release\n", + "\n", + " Git: Rev {} zzzzzzz \n", + "\n", + "\n", + " D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish,\n", + " M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio,\n", + " A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer,\n", + " R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni,\n", + " J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein,\n", + " B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov,\n", + " K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King,\n", + " F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill,\n", + " J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002\n", + "\n", + " Additional Code Authors\n", + " E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger,\n", + " J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang,\n", + " P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide,\n", + " M. F. Herbst, and D. L. Poole\n", + "\n", + " Previous Authors, Complete List of Code Contributors,\n", + " and Citations for Specific Modules\n", + " https://github.com/psi4/psi4/blob/master/codemeta.json\n", + " https://github.com/psi4/psi4/graphs/contributors\n", + " http://psicode.org/psi4manual/master/introduction.html#citing-psifour\n", + "\n", + " -----------------------------------------------------------------------\n", + "\n", + "\n", + " Psi4 started on: Monday, 30 September 2024 10:42PM\n", + "\n", + " Process ID: 310\n", + " Host: openff-qca-qm-arm-pyddx-858499c97f-9mrbg\n", + " PSIDATADIR: /opt/conda/envs/qcfractal/share/psi4\n", + " Memory: 12.0 GiB\n", + " Threads: 6\n", + " \n", + " ==> Input QCSchema <==\n", + "\n", + "--------------------------------------------------------------------------\n", + "{'driver': 'properties',\n", + " 'extras': {},\n", + " 'id': '138467438',\n", + " 'keywords': {'ddx': True,\n", + " 'ddx_model': 'pcm',\n", + " 'ddx_radii_scaling': 1.1,\n", + " 'ddx_radii_set': 'uff',\n", + " 'ddx_solvent': 'water',\n", + " 'ddx_solvent_epsilon': 78.4,\n", + " 'dft_radial_points': 99,\n", + " 'dft_spherical_points': 590,\n", + " 'function_kwargs': {'properties': ['dipole', 'quadrupole', 'lowdin_charges', 'mulliken_charges',\n", + " 'mbis_charges', 'mayer_indices', 'wiberg_lowdin_indices',\n", + " 'dipole_polarizabilities']},\n", + " 'maxiter': 200},\n", + " 'model': {'basis': 'def2-tzvppd', 'method': 'pbe0'},\n", + " 'molecule': {'connectivity': [[0, 1, 1.0], [1, 2, 1.0], [1, 6, 2.0], [2, 3, 2.0], [2, 10, 1.0], [3, 4, 1.0],\n", + " [3, 9, 1.0], [4, 5, 2.0], [5, 6, 1.0], [5, 8, 1.0], [6, 7, 1.0], [10, 11, 1.0],\n", + " [11, 12, 1.0], [11, 13, 1.0], [11, 14, 1.0]],\n", + " 'extras': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:1][c:2]1[c:3]([c:4]([n:5][c:6]([c:7]1[I:8])[H:9])[H:10])[S:11][C:12]([H:13])([H:14])[H:15]'},\n", + " 'fix_com': True,\n", + " 'fix_orientation': True,\n", + " 'fix_symmetry': 'c1',\n", + " 'geometry': [3.93229852, 1.53084376, 1.72680657, 2.16455129, 0.7934039, 1.00370344, 1.76093272,\n", + " -1.8051389, 0.70109216, -0.59969844, -2.58853799, -0.25322174, -2.44988125, -0.99779638,\n", + " -0.87644484, -2.06654454, 1.49075359, -0.58787029, 0.21181384, 2.44271996, 0.34426017,\n", + " 0.70471833, 6.41166292, 0.75870372, -3.61073605, 2.73951049, -1.11246507, -0.99043714,\n", + " -4.59239123, -0.51725486, 3.99119423, -4.19980975, 1.42553326, 6.68775236, -2.39345832,\n", + " 2.56498695, 8.13140359, -3.78882255, 3.041941, 7.43258899, -1.13956936, 1.1028613,\n", + " 6.21644373, -1.31762668, 4.26361047],\n", + " 'id': 123357878,\n", + " 'identifiers': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:1][c:2]1[c:3]([c:4]([n:5][c:6]([c:7]1[I:8])[H:9])[H:10])[S:11][C:12]([H:13])([H:14])[H:15]',\n", + " 'molecular_formula': 'C6H6INS',\n", + " 'molecule_hash': 'e6439c9cd22304066117f3ace17df32a687a56d9'},\n", + " 'molecular_charge': 0.0,\n", + " 'molecular_multiplicity': 1,\n", + " 'name': 'C6H6INS',\n", + " 'provenance': {'creator': 'QCElemental',\n", + " 'routine': 'qcelemental.molparse.from_schema',\n", + " 'version': '0.28.0'},\n", + " 'schema_name': 'qcschema_molecule',\n", + " 'schema_version': 2,\n", + " 'symbols': ['H', 'C', 'C', 'C', 'N', 'C', 'C', 'I', 'H', 'H', 'S', 'C', 'H', 'H', 'H'],\n", + " 'validated': True},\n", + " 'protocols': {},\n", + " 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.28.0'},\n", + " 'schema_name': 'qcschema_input',\n", + " 'schema_version': 1}\n", + "--------------------------------------------------------------------------\n", + "\n", + "*** tstart() called on openff-qca-qm-arm-pyddx-858499c97f-9mrbg\n", + "*** at Mon Sep 30 22:42:12 2024\n", + "\n", + " PCM or DDX continuum solvation does not make use of molecular symmetry: further calculations in C1 point group.\n", + " => Libint2 <=\n", + "\n", + " Primary basis highest AM E, G, H: 6, 6, 3\n", + " Auxiliary basis highest AM E, G, H: 7, 7, 4\n", + " Onebody basis highest AM E, G, H: -, -, -\n", + " Solid Harmonics ordering: Gaussian\n", + " => Loading Basis Set <=\n", + "\n", + " Name: DEF2-TZVPPD\n", + " Role: ORBITAL\n", + " Keyword: BASIS\n", + " atoms 1, 9-10, 13-15 entry H line 14 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvppd.gbs \n", + " atoms 2-4, 6-7, 12 entry C line 144 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvppd.gbs \n", + " atoms 5 entry N line 181 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvppd.gbs \n", + " atoms 8 entry I line 2463 (ECP: line 3806) file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvppd.gbs \n", + " atoms 11 entry S line 558 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvppd.gbs \n", + "\n", + " !!! WARNING: ECP capability is in beta. Please check occupations closely. !!!\n", + "\n", + "\n", + " ---------------------------------------------------------\n", + " SCF\n", + " by Justin Turney, Rob Parrish, Andy Simmonett\n", + " and Daniel G. A. Smith\n", + " RKS Reference\n", + " 6 Threads, 12288 MiB Core\n", + " ---------------------------------------------------------\n", + "\n", + " ==> Geometry <==\n", + "\n", + " Molecular point group: c1\n", + " Full point group: C1\n", + "\n", + " Geometry (in Bohr), charge = 0, multiplicity = 1:\n", + "\n", + " Center X Y Z Mass \n", + " ------------ ----------------- ----------------- ----------------- -----------------\n", + " H 3.932298520000 1.530843760000 1.726806570000 1.007825032230\n", + " C 2.164551290000 0.793403900000 1.003703440000 12.000000000000\n", + " C 1.760932720000 -1.805138900000 0.701092160000 12.000000000000\n", + " C -0.599698440000 -2.588537990000 -0.253221740000 12.000000000000\n", + " N -2.449881250000 -0.997796380000 -0.876444840000 14.003074004430\n", + " C -2.066544540000 1.490753590000 -0.587870290000 12.000000000000\n", + " C 0.211813840000 2.442719960000 0.344260170000 12.000000000000\n", + " I 0.704718330000 6.411662920000 0.758703720000 126.904471900000\n", + " H -3.610736050000 2.739510490000 -1.112465070000 1.007825032230\n", + " H -0.990437140000 -4.592391230000 -0.517254860000 1.007825032230\n", + " S 3.991194230000 -4.199809750000 1.425533260000 31.972071174400\n", + " C 6.687752360000 -2.393458320000 2.564986950000 12.000000000000\n", + " H 8.131403590000 -3.788822550000 3.041941000000 1.007825032230\n", + " H 7.432588990000 -1.139569360000 1.102861300000 1.007825032230\n", + " H 6.216443730000 -1.317626680000 4.263610470000 1.007825032230\n", + "\n", + " Running in c1 symmetry.\n", + "\n", + " Rotational constants: A = 0.03358 B = 0.00975 C = 0.00757 [cm^-1]\n", + " Rotational constants: A = 1006.78159 B = 292.43501 C = 227.03055 [MHz]\n", + " Nuclear repulsion = 605.126289481821118\n", + "\n", + " Charge = 0\n", + " Multiplicity = 1\n", + " Electrons = 90\n", + " Nalpha = 45\n", + " Nbeta = 45\n", + "\n", + " ==> Algorithm <==\n", + "\n", + " SCF Algorithm Type is DF.\n", + " DIIS enabled.\n", + " MOM disabled.\n", + " Fractional occupation disabled.\n", + " Guess Type is SAD.\n", + " Energy threshold = 1.00e-06\n", + " Density threshold = 1.00e-06\n", + " Integral threshold = 1.00e-12\n", + "\n", + " ==> Primary Basis <==\n", + "\n", + " Basis Set: DEF2-TZVPPD\n", + " Blend: DEF2-TZVPPD\n", + " Number of shells: 169\n", + " Number of basis functions: 471\n", + " Number of Cartesian functions: 536\n", + " Spherical Harmonics?: true\n", + " Max angular momentum: 3\n", + "\n", + " Core potential: DEF2-TZVPPD\n", + " Number of shells: 4\n", + " Number of ECP primitives: 29\n", + " Number of ECP core electrons: 28\n", + " Max angular momentum: 3\n", + "\n", + " ==> DFT Potential <==\n", + "\n", + " => LibXC <=\n", + "\n", + " Version 6.2.2\n", + " S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) (10.1016/j.softx.2017.11.002)\n", + "\n", + " => Composite Functional: PBE0 <= \n", + "\n", + " PBE0 Hyb-GGA Exchange-Correlation Functional\n", + "\n", + " C. Adamo and V. Barone., J. Chem. Phys. 110, 6158 (1999) (10.1063/1.478522)\n", + " M. Ernzerhof and G. E. Scuseria., J. Chem. Phys. 110, 5029 (1999) (10.1063/1.478401)\n", + "\n", + " Deriv = 1\n", + " GGA = TRUE\n", + " Meta = FALSE\n", + "\n", + " Exchange Hybrid = TRUE\n", + " MP2 Hybrid = FALSE\n", + "\n", + " => Exchange Functionals <=\n", + "\n", + " 0.7500 Perdew, Burke & Ernzerhof\n", + "\n", + " => Exact (HF) Exchange <=\n", + "\n", + " 0.2500 HF \n", + "\n", + " => Correlation Functionals <=\n", + "\n", + " 1.0000 Perdew, Burke & Ernzerhof\n", + "\n", + " => LibXC Density Thresholds <==\n", + "\n", + " XC_HYB_GGA_XC_PBEH: 1.00E-15 \n", + "\n", + " => Molecular Quadrature <=\n", + "\n", + " Radial Scheme = TREUTLER\n", + " Pruning Scheme = NONE\n", + " Nuclear Scheme = TREUTLER\n", + "\n", + " Blocking Scheme = OCTREE\n", + " BS radius alpha = 1\n", + " Pruning alpha = 1\n", + " Radial Points = 99\n", + " Spherical Points = 590\n", + " Total Points = 816866\n", + " Total Blocks = 5714\n", + " Max Points = 256\n", + " Max Functions = 404\n", + " Weights Tolerance = 1.00E-15\n", + "\n", + " => Loading Basis Set <=\n", + "\n", + " Name: (DEF2-TZVPPD AUX)\n", + " Role: JKFIT\n", + " Keyword: DF_BASIS_SCF\n", + " atoms 1, 9-10, 13-15 entry H line 18 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs \n", + " atoms 2-4, 6-7, 12 entry C line 198 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs \n", + " atoms 5 entry N line 258 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs \n", + " atoms 8 entry I line 4980 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs \n", + " atoms 11 entry S line 903 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs \n", + "\n", + " +----------------------------------------------------------------+\n", + " | |\n", + " | 888 888 Y8b d8Y |\n", + " | 888 888 Y8b d8Y |\n", + " | 888 888 Y8888Y |\n", + " | .d88888 .d88888 Y88Y |\n", + " | d88 888 d88 888 d88b |\n", + " | 888 888 888 888 d8888b |\n", + " | Y88b 888 Y88b 888 d8Y Y8b |\n", + " | Y88888 Y88888 d8Y Y8b |\n", + " | |\n", + " | https://ddsolvation.github.io/ddX/ |\n", + " | Version: 0.6.0 |\n", + " | |\n", + " +----------------------------------------------------------------+\n", + " enable_fmm = True\n", + " eta = 0.1\n", + " fmm_local_lmax = 6\n", + " fmm_multipole_lmax = 9\n", + " incore = False\n", + " jacobi_n_diis = 20\n", + " lmax = 9\n", + " logfile = \n", + " maxiter = 100\n", + " n_lebedev = 302\n", + " n_proc = 6\n", + " shift = 0.0\n", + " solvent_kappa = 0.0\n", + " solvent_epsilon = 78.4\n", + " solvent_epsilon_optical = 1.776\n", + " tol = 1e-08\n", + "\n", + " DDX numerical integration setup:\n", + "\n", + " dft_block_scheme = ATOMIC\n", + " dft_nuclear_scheme = BECKE\n", + " dft_pruning_scheme = ROBUST\n", + " dft_radial_points = 35\n", + " dft_radial_scheme = BECKE\n", + " dft_spherical_points = 110\n", + "\n", + " Cavity sphere setup (in Angstrom):\n", + "\n", + " Charge X Y Z Radius \n", + " ------ ---------- ---------- ---------- ----------\n", + " 1.00 2.080883 0.810088 0.913787 1.587300\n", + " 6.00 1.145431 0.419851 0.531137 2.118050\n", + " 6.00 0.931845 -0.955238 0.371002 2.118050\n", + " 6.00 -0.317347 -1.369795 -0.133999 2.118050\n", + " 7.00 -1.296421 -0.528011 -0.463795 2.013000\n", + " 6.00 -1.093568 0.788873 -0.311088 2.118050\n", + " 6.00 0.112087 1.292632 0.182175 2.118050\n", + " 25.00 0.372921 3.392906 0.401489 2.475000\n", + " 1.00 -1.910719 1.449687 -0.588691 1.587300\n", + " 1.00 -0.524117 -2.430189 -0.273719 1.587300\n", + " 16.00 2.112049 -2.222444 0.754360 2.219250\n", + " 6.00 3.539006 -1.266564 1.357333 2.118050\n", + " 1.00 4.302953 -2.004959 1.609726 1.587300\n", + " 1.00 3.933157 -0.603034 0.583609 1.587300\n", + " 1.00 3.289600 -0.697258 2.256205 1.587300\n", + "\n", + " Cavity sphere setup (in Bohr):\n", + "\n", + " Charge X Y Z Radius \n", + " ------ ---------- ---------- ---------- ----------\n", + " 1.00 3.932299 1.530844 1.726807 2.999562\n", + " 6.00 2.164551 0.793404 1.003703 4.002534\n", + " 6.00 1.760933 -1.805139 0.701092 4.002534\n", + " 6.00 -0.599698 -2.588538 -0.253222 4.002534\n", + " 7.00 -2.449881 -0.997796 -0.876445 3.804019\n", + " 6.00 -2.066545 1.490754 -0.587870 4.002534\n", + " 6.00 0.211814 2.442720 0.344260 4.002534\n", + " 25.00 0.704718 6.411663 0.758704 4.677072\n", + " 1.00 -3.610736 2.739510 -1.112465 2.999562\n", + " 1.00 -0.990437 -4.592391 -0.517255 2.999562\n", + " 16.00 3.991194 -4.199810 1.425533 4.193775\n", + " 6.00 6.687752 -2.393458 2.564987 4.002534\n", + " 1.00 8.131404 -3.788823 3.041941 2.999562\n", + " 1.00 7.432589 -1.139569 1.102861 2.999562\n", + " 1.00 6.216444 -1.317627 4.263610 2.999562\n", + "\n", + " ==> Integral Setup <==\n", + "\n", + " DFHelper Memory: AOs need 1.535 GiB; user supplied 1.649 GiB. \n", + " Using in-core AOs.\n", + "\n", + " ==> MemDFJK: Density-Fitted J/K Matrices <==\n", + "\n", + " J tasked: Yes\n", + " K tasked: Yes\n", + " wK tasked: No\n", + " OpenMP threads: 6\n", + " Memory [MiB]: 1688\n", + " Algorithm: Core\n", + " Schwarz Cutoff: 1E-12\n", + " Mask sparsity (%): 9.7457\n", + " Fitting Condition: 1E-10\n", + "\n", + " => Auxiliary Basis Set <=\n", + "\n", + " Basis Set: (DEF2-TZVPPD AUX)\n", + " Blend: DEF2-UNIVERSAL-JKFIT\n", + " Number of shells: 295\n", + " Number of basis functions: 981\n", + " Number of Cartesian functions: 1211\n", + " Spherical Harmonics?: true\n", + " Max angular momentum: 5\n", + "\n", + " Cached 100.0% of DFT collocation blocks in 7.351 [GiB].\n", + "\n", + " Minimum eigenvalue in the overlap matrix is 1.3512283375E-06.\n", + " Reciprocal condition number of the overlap matrix is 8.6961146253E-08.\n", + " Using symmetric orthogonalization.\n", + "\n", + " ==> Pre-Iterations <==\n", + "\n", + " SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information).\n", + "\n", + " -------------------------\n", + " Irrep Nso Nmo \n", + " -------------------------\n", + " A 471 471 \n", + " -------------------------\n", + " Total 471 471\n", + " -------------------------\n", + "\n", + " ==> Iterations <==\n", + "\n", + " Total Energy Delta E RMS |[F,P]|\n", + "\n", + " @DF-RKS iter SAD: -980.21970390228796 -9.80220e+02 0.00000e+00 \n", + " @DF-RKS iter 1: -980.84702313292189 -6.27319e-01 7.88298e-03 DIIS/ADIIS\n", + " @DF-RKS iter 2: -961.39485368062572 1.94522e+01 3.25921e-02 DIIS/ADIIS\n", + " @DF-RKS iter 3: -1043.43094029594113 -8.20361e+01 2.28154e-02 DIIS/ADIIS\n", + " @DF-RKS iter 4: -1096.51391530369847 -5.30830e+01 2.40643e-02 DIIS/ADIIS\n", + " @DF-RKS iter 5: -1120.56601606084087 -2.40521e+01 1.69306e-02 DIIS/ADIIS\n", + " @DF-RKS iter 6: -1122.60238932913353 -2.03637e+00 1.41987e-02 DIIS/ADIIS\n", + " @DF-RKS iter 7: -1124.99726534091724 -2.39488e+00 1.31926e-02 DIIS/ADIIS\n", + " @DF-RKS iter 8: -1125.08707736598535 -8.98120e-02 1.26888e-02 DIIS/ADIIS\n", + " @DF-RKS iter 9: -1129.51729302279409 -4.43022e+00 1.05721e-02 DIIS/ADIIS\n", + " @DF-RKS iter 10: -1132.61645351364359 -3.09916e+00 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-1137.07212598874457 -1.91491e-05 1.75212e-05 DIIS\n", + " @DF-RKS iter 180: -1137.07234458948983 -2.18601e-04 2.14559e-05 DIIS\n", + " @DF-RKS iter 181: -1137.07173740257849 6.07187e-04 2.01898e-05 DIIS\n", + " @DF-RKS iter 182: -1137.07174074037312 -3.33779e-06 1.99713e-05 DIIS\n", + " @DF-RKS iter 183: -1137.07166612425226 7.46161e-05 2.09886e-05 DIIS\n", + " @DF-RKS iter 184: -1137.07168704629703 -2.09220e-05 2.05739e-05 DIIS\n", + " @DF-RKS iter 185: -1137.07177548808750 -8.84418e-05 1.79179e-05 DIIS\n", + " @DF-RKS iter 186: -1137.07187435947435 -9.88714e-05 1.69027e-05 DIIS\n", + " @DF-RKS iter 187: -1137.07207849193696 -2.04132e-04 1.67727e-05 DIIS\n", + " @DF-RKS iter 188: -1137.07205769102688 2.08009e-05 1.66792e-05 DIIS\n", + " @DF-RKS iter 189: -1137.07209628551755 -3.85945e-05 1.59127e-05 DIIS\n", + " @DF-RKS iter 190: -1137.07209867126130 -2.38574e-06 1.56078e-05 DIIS\n", + " @DF-RKS iter 191: -1137.07233861775467 -2.39946e-04 2.02562e-05 DIIS\n", + " @DF-RKS iter 192: -1137.07208119552138 2.57422e-04 1.80697e-05 DIIS\n", + " @DF-RKS iter 193: -1137.07208406597920 -2.87046e-06 1.80762e-05 DIIS\n", + " @DF-RKS iter 194: -1137.07200764672143 7.64193e-05 1.73815e-05 DIIS\n", + " @DF-RKS iter 195: -1137.07188767604816 1.19971e-04 1.78110e-05 DIIS\n", + " @DF-RKS iter 196: -1137.07185479825330 3.28778e-05 1.80300e-05 DIIS\n", + " @DF-RKS iter 197: -1137.07159459774471 2.60201e-04 2.20611e-05 DIIS\n", + " @DF-RKS iter 198: -1137.07199813939951 -4.03542e-04 1.67252e-05 DIIS\n", + " @DF-RKS iter 199: -1137.07201257444876 -1.44350e-05 1.66376e-05 DIIS\n", + " @DF-RKS iter 200: -1137.07200546079707 7.11365e-06 1.66414e-05 DIIS\n", + "\n", + "PsiException: Could not converge SCF iterations in 200 iterations.\n", + "\n", + " Failed to converge.\n", + "Traceback (most recent call last):\n", + " File \"/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/schema_wrapper.py\", line 460, in run_qcschema\n", + " ret_data = run_json_qcschema(input_model.dict(), clean, False, keep_wfn=keep_wfn)\n", + " File \"/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/schema_wrapper.py\", line 626, in run_json_qcschema\n", + " val, wfn = methods_dict_[json_data[\"driver\"]](method, **kwargs)\n", + " File \"/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/driver.py\", line 790, in properties\n", + " wfn = procedures[\"properties\"][lowername](lowername, molecule=molecule, **kwargs)\n", + " File \"/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py\", line 3211, in run_scf_property\n", + " scf_wfn = run_scf(name, scf_do_properties=False, do_timer=False, **kwargs)\n", + " File \"/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py\", line 2588, in run_scf\n", + " scf_wfn = scf_helper(name, post_scf=False, **kwargs)\n", + " File \"/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py\", line 1887, in scf_helper\n", + " e_scf = scf_wfn.compute_energy()\n", + " File \"/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py\", line 93, in scf_compute_energy\n", + " raise e\n", + " File \"/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py\", line 86, in scf_compute_energy\n", + " self.iterations()\n", + " File \"/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py\", line 548, in scf_iterate\n", + " raise SCFConvergenceError(\"\"\"SCF iterations\"\"\", self.iteration_, self, Ediff, Dnorm)\n", + "psi4.driver.p4util.exceptions.SCFConvergenceError: Could not converge SCF iterations in 200 iterations.\n", + "\n" + ] + } + ], + "source": [ + "print(dataset_qcp.get_record(scf_conv_err_i[2][0],scf_conv_err_i[2][1]).error['error_message'])" + ] + }, + { + "cell_type": "markdown", + "id": "e2480bc0-3d3f-466c-b216-2fd4831795e0", + "metadata": {}, + "source": [ + "## Examining error messages of iodine-containing crashes\n", + "\n", + "After local testing, we found that we were able to converge 7/10 of these I-containing test calculations using `wb97x-d` instead of `pbe0`, and by expanding the extent of the radiial grid using `dft_bs_radius_alpha 5.0`. 2/3 of those that did not converge converged using the `huckel` guess. So we will proceed with this methodology." + ] + }, + { + "cell_type": "code", + "execution_count": 23, + "id": "2d8fb361-f754-4929-a23a-e5ebc8bbf1a7", + "metadata": { + "execution": { + "iopub.execute_input": "2024-10-21T18:11:17.251871Z", + "iopub.status.busy": "2024-10-21T18:11:17.251610Z", + "iopub.status.idle": "2024-10-21T18:11:17.255514Z", + "shell.execute_reply": "2024-10-21T18:11:17.254962Z", + "shell.execute_reply.started": "2024-10-21T18:11:17.251853Z" + } + }, + "outputs": [], + "source": [ + "mbis_err_i = [entry for entry in mbis_err if 'I' in entry[0]]" + ] + }, + { + "cell_type": "code", + "execution_count": 24, + "id": "1d302004-0375-4406-8d03-d6b2ae3733b3", + "metadata": { + "execution": { + "iopub.execute_input": "2024-10-21T18:11:29.094090Z", + "iopub.status.busy": "2024-10-21T18:11:29.093575Z", + "iopub.status.idle": "2024-10-21T18:11:29.097690Z", + "shell.execute_reply": "2024-10-21T18:11:29.097119Z", + "shell.execute_reply.started": "2024-10-21T18:11:29.094066Z" + } + }, + "outputs": [ + { + "data": { + "text/plain": [ + "18" + ] + }, + "execution_count": 24, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "len(mbis_err_i)" + ] + }, + { + "cell_type": "code", + "execution_count": 44, + "id": "fff46be1-0367-4761-b67b-bc3d9182140b", + "metadata": { + "execution": { + "iopub.execute_input": "2024-10-21T18:50:25.948858Z", + "iopub.status.busy": "2024-10-21T18:50:25.948574Z", + "iopub.status.idle": "2024-10-21T18:50:26.154095Z", + "shell.execute_reply": "2024-10-21T18:50:26.153718Z", + "shell.execute_reply.started": "2024-10-21T18:50:25.948838Z" + } + }, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Molecule(name='C7H5IN2', formula='C7H5IN2', hash='32342aa')\n" + ] + } + ], + "source": [ + "print(dataset_qcp.get_record(mbis_err_i[1][0],mbis_err_i[1][1]).molecule)" + ] + }, + { + "cell_type": "code", + "execution_count": 49, + "id": "fa116c49-11b0-40a5-b61d-57c89e731800", + "metadata": { + "execution": { + "iopub.execute_input": "2024-10-21T18:57:08.455087Z", + "iopub.status.busy": "2024-10-21T18:57:08.454815Z", + "iopub.status.idle": "2024-10-21T18:57:08.937393Z", + "shell.execute_reply": "2024-10-21T18:57:08.937010Z", + "shell.execute_reply.started": "2024-10-21T18:57:08.455067Z" + }, + "scrolled": true + }, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "QCEngine Unknown Error: \n", + " -----------------------------------------------------------------------\n", + " Psi4: An Open-Source Ab Initio Electronic Structure Package\n", + " Psi4 1.9.1 release\n", + "\n", + " Git: Rev {} zzzzzzz \n", + "\n", + "\n", + " D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish,\n", + " M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio,\n", + " A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer,\n", + " R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni,\n", + " J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein,\n", + " B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov,\n", + " K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King,\n", + " F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill,\n", + " J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002\n", + "\n", + " Additional Code Authors\n", + " E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger,\n", + " J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang,\n", + " P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide,\n", + " M. F. Herbst, and D. L. Poole\n", + "\n", + " Previous Authors, Complete List of Code Contributors,\n", + " and Citations for Specific Modules\n", + " https://github.com/psi4/psi4/blob/master/codemeta.json\n", + " https://github.com/psi4/psi4/graphs/contributors\n", + " http://psicode.org/psi4manual/master/introduction.html#citing-psifour\n", + "\n", + " -----------------------------------------------------------------------\n", + "\n", + "\n", + " Psi4 started on: Tuesday, 01 October 2024 06:55AM\n", + "\n", + " Process ID: 471\n", + " Host: openff-qca-qm-arm-pyddx-858499c97f-vjd9r\n", + " PSIDATADIR: /opt/conda/envs/qcfractal/share/psi4\n", + " Memory: 12.0 GiB\n", + " Threads: 6\n", + " \n", + " ==> Input QCSchema <==\n", + "\n", + "--------------------------------------------------------------------------\n", + "{'driver': 'properties',\n", + " 'extras': {},\n", + " 'id': '138468363',\n", + " 'keywords': {'ddx': True,\n", + " 'ddx_model': 'pcm',\n", + " 'ddx_radii_scaling': 1.1,\n", + " 'ddx_radii_set': 'uff',\n", + " 'ddx_solvent': 'water',\n", + " 'ddx_solvent_epsilon': 78.4,\n", + " 'dft_radial_points': 99,\n", + " 'dft_spherical_points': 590,\n", + " 'function_kwargs': {'properties': ['dipole', 'quadrupole', 'lowdin_charges', 'mulliken_charges',\n", + " 'mbis_charges', 'mayer_indices', 'wiberg_lowdin_indices',\n", + " 'dipole_polarizabilities']},\n", + " 'maxiter': 200},\n", + " 'model': {'basis': 'def2-tzvppd', 'method': 'pbe0'},\n", + " 'molecule': {'connectivity': [[0, 1, 1.0], [1, 2, 1.0], [1, 6, 2.0], [2, 3, 2.0], [2, 15, 1.0], [3, 4, 1.0],\n", + " [3, 9, 1.0], [4, 5, 2.0], [4, 8, 1.0], [5, 6, 1.0], [6, 7, 1.0], [9, 10, 2.0],\n", + " [9, 11, 2.0], [9, 12, 1.0], [12, 13, 1.0], [12, 14, 1.0]],\n", + " 'extras': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:1][c:2]1[c:3]([c:4]([c:5]([n:6][c:7]1[H:8])[I:9])[S:10](=[O:11])(=[O:12])[N:13]([H:14])[H:15])[H:16]'},\n", + " 'fix_com': True,\n", + " 'fix_orientation': True,\n", + " 'fix_symmetry': 'c1',\n", + " 'geometry': [0.27970214, 4.71591305, 0.66575428, 0.17635381, 2.69004055, 0.36098445, 2.35818857,\n", + " 1.2145152, 0.25344036, 2.12924959, -1.38402177, -0.13800826, -0.30691659, -2.40995049,\n", + " -0.42268184, -2.37612889, -1.00626142, -0.32573573, -2.14887386, 1.48768147, 0.06529718,\n", + " -3.90897027, 2.54800685, 0.13708238, -0.99243007, -6.3358897, -1.10062385, 5.04149817,\n", + " -3.17396748, -0.13790139, 4.80544745, -5.22916446, 1.68961308, 7.09379171, -1.31997525,\n", + " 0.00430948, 5.13162622, -4.36850335, -3.09150458, 6.81426067, -3.90713998, -3.90784067,\n", + " 4.82156658, -6.26765279, -3.07829378, 4.227211, 2.03105933, 0.47002262],\n", + " 'id': 123357877,\n", + " 'identifiers': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:1][c:2]1[c:3]([c:4]([c:5]([n:6][c:7]1[H:8])[I:9])[S:10](=[O:11])(=[O:12])[N:13]([H:14])[H:15])[H:16]',\n", + " 'molecular_formula': 'C5H5IN2O2S',\n", + " 'molecule_hash': 'a200ec72b32f3c88195b506290f0eb310c96e17f'},\n", + " 'molecular_charge': 0.0,\n", + " 'molecular_multiplicity': 1,\n", + " 'name': 'C5H5IN2O2S',\n", + " 'provenance': {'creator': 'QCElemental',\n", + " 'routine': 'qcelemental.molparse.from_schema',\n", + " 'version': '0.28.0'},\n", + " 'schema_name': 'qcschema_molecule',\n", + " 'schema_version': 2,\n", + " 'symbols': ['H', 'C', 'C', 'C', 'C', 'N', 'C', 'H', 'I', 'S', 'O', 'O', 'N', 'H', 'H', 'H'],\n", + " 'validated': True},\n", + " 'protocols': {},\n", + " 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.28.0'},\n", + " 'schema_name': 'qcschema_input',\n", + " 'schema_version': 1}\n", + "--------------------------------------------------------------------------\n", + "\n", + "*** tstart() called on openff-qca-qm-arm-pyddx-858499c97f-vjd9r\n", + "*** at Tue Oct 1 06:55:06 2024\n", + "\n", + " PCM or DDX continuum solvation does not make use of molecular symmetry: further calculations in C1 point group.\n", + " => Libint2 <=\n", + "\n", + " Primary basis highest AM E, G, H: 6, 6, 3\n", + " Auxiliary basis highest AM E, G, H: 7, 7, 4\n", + " Onebody basis highest AM E, G, H: -, -, -\n", + " Solid Harmonics ordering: Gaussian\n", + " => Loading Basis Set <=\n", + "\n", + " Name: DEF2-TZVPPD\n", + " Role: ORBITAL\n", + " Keyword: BASIS\n", + " atoms 1, 8, 14-16 entry H line 14 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvppd.gbs \n", + " atoms 2-5, 7 entry C line 144 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvppd.gbs \n", + " atoms 6, 13 entry N line 181 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvppd.gbs \n", + " atoms 9 entry I line 2463 (ECP: line 3806) file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvppd.gbs \n", + " atoms 10 entry S line 558 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvppd.gbs \n", + " atoms 11-12 entry O line 218 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvppd.gbs \n", + "\n", + " !!! WARNING: ECP capability is in beta. Please check occupations closely. !!!\n", + "\n", + "\n", + " ---------------------------------------------------------\n", + " SCF\n", + " by Justin Turney, Rob Parrish, Andy Simmonett\n", + " and Daniel G. A. Smith\n", + " RKS Reference\n", + " 6 Threads, 12288 MiB Core\n", + " ---------------------------------------------------------\n", + "\n", + " ==> Geometry <==\n", + "\n", + " Molecular point group: c1\n", + " Full point group: C1\n", + "\n", + " Geometry (in Bohr), charge = 0, multiplicity = 1:\n", + "\n", + " Center X Y Z Mass \n", + " ------------ ----------------- ----------------- ----------------- -----------------\n", + " H 0.279702140000 4.715913050000 0.665754280000 1.007825032230\n", + " C 0.176353810000 2.690040550000 0.360984450000 12.000000000000\n", + " C 2.358188570000 1.214515200000 0.253440360000 12.000000000000\n", + " C 2.129249590000 -1.384021770000 -0.138008260000 12.000000000000\n", + " C -0.306916590000 -2.409950490000 -0.422681840000 12.000000000000\n", + " N -2.376128890000 -1.006261420000 -0.325735730000 14.003074004430\n", + " C -2.148873860000 1.487681470000 0.065297180000 12.000000000000\n", + " H -3.908970270000 2.548006850000 0.137082380000 1.007825032230\n", + " I -0.992430070000 -6.335889700000 -1.100623850000 126.904471900000\n", + " S 5.041498170000 -3.173967480000 -0.137901390000 31.972071174400\n", + " O 4.805447450000 -5.229164460000 1.689613080000 15.994914619570\n", + " O 7.093791710000 -1.319975250000 0.004309480000 15.994914619570\n", + " N 5.131626220000 -4.368503350000 -3.091504580000 14.003074004430\n", + " H 6.814260670000 -3.907139980000 -3.907840670000 1.007825032230\n", + " H 4.821566580000 -6.267652790000 -3.078293780000 1.007825032230\n", + " H 4.227211000000 2.031059330000 0.470022620000 1.007825032230\n", + "\n", + " Running in c1 symmetry.\n", + "\n", + " Rotational constants: A = 0.02046 B = 0.00868 C = 0.00635 [cm^-1]\n", + " Rotational constants: A = 613.38416 B = 260.22251 C = 190.24022 [MHz]\n", + " Nuclear repulsion = 913.151397367509617\n", + "\n", + " Charge = 0\n", + " Multiplicity = 1\n", + " Electrons = 106\n", + " Nalpha = 53\n", + " Nbeta = 53\n", + "\n", + " ==> Algorithm <==\n", + "\n", + " SCF Algorithm Type is DF.\n", + " DIIS enabled.\n", + " MOM disabled.\n", + " Fractional occupation disabled.\n", + " Guess Type is SAD.\n", + " Energy threshold = 1.00e-06\n", + " Density threshold = 1.00e-06\n", + " Integral threshold = 1.00e-12\n", + "\n", + " ==> Primary Basis <==\n", + "\n", + " Basis Set: DEF2-TZVPPD\n", + " Blend: DEF2-TZVPPD\n", + " Number of shells: 190\n", + " Number of basis functions: 534\n", + " Number of Cartesian functions: 610\n", + " Spherical Harmonics?: true\n", + " Max angular momentum: 3\n", + "\n", + " Core potential: DEF2-TZVPPD\n", + " Number of shells: 4\n", + " Number of ECP primitives: 29\n", + " Number of ECP core electrons: 28\n", + " Max angular momentum: 3\n", + "\n", + " ==> DFT Potential <==\n", + "\n", + " => LibXC <=\n", + "\n", + " Version 6.2.2\n", + " S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) (10.1016/j.softx.2017.11.002)\n", + "\n", + " => Composite Functional: PBE0 <= \n", + "\n", + " PBE0 Hyb-GGA Exchange-Correlation Functional\n", + "\n", + " C. Adamo and V. Barone., J. Chem. Phys. 110, 6158 (1999) (10.1063/1.478522)\n", + " M. Ernzerhof and G. E. Scuseria., J. Chem. Phys. 110, 5029 (1999) (10.1063/1.478401)\n", + "\n", + " Deriv = 1\n", + " GGA = TRUE\n", + " Meta = FALSE\n", + "\n", + " Exchange Hybrid = TRUE\n", + " MP2 Hybrid = FALSE\n", + "\n", + " => Exchange Functionals <=\n", + "\n", + " 0.7500 Perdew, Burke & Ernzerhof\n", + "\n", + " => Exact (HF) Exchange <=\n", + "\n", + " 0.2500 HF \n", + "\n", + " => Correlation Functionals <=\n", + "\n", + " 1.0000 Perdew, Burke & Ernzerhof\n", + "\n", + " => LibXC Density Thresholds <==\n", + "\n", + " XC_HYB_GGA_XC_PBEH: 1.00E-15 \n", + "\n", + " => Molecular Quadrature <=\n", + "\n", + " Radial Scheme = TREUTLER\n", + " Pruning Scheme = NONE\n", + " Nuclear Scheme = TREUTLER\n", + "\n", + " Blocking Scheme = OCTREE\n", + " BS radius alpha = 1\n", + " Pruning alpha = 1\n", + " Radial Points = 99\n", + " Spherical Points = 590\n", + " Total Points = 868734\n", + " Total Blocks = 5985\n", + " Max Points = 256\n", + " Max Functions = 473\n", + " Weights Tolerance = 1.00E-15\n", + "\n", + " => Loading Basis Set <=\n", + "\n", + " Name: (DEF2-TZVPPD AUX)\n", + " Role: JKFIT\n", + " Keyword: DF_BASIS_SCF\n", + " atoms 1, 8, 14-16 entry H line 18 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs \n", + " atoms 2-5, 7 entry C line 198 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs \n", + " atoms 6, 13 entry N line 258 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs \n", + " atoms 9 entry I line 4980 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs \n", + " atoms 10 entry S line 903 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs \n", + " atoms 11-12 entry O line 318 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs \n", + "\n", + " +----------------------------------------------------------------+\n", + " | |\n", + " | 888 888 Y8b d8Y |\n", + " | 888 888 Y8b d8Y |\n", + " | 888 888 Y8888Y |\n", + " | .d88888 .d88888 Y88Y |\n", + " | d88 888 d88 888 d88b |\n", + " | 888 888 888 888 d8888b |\n", + " | Y88b 888 Y88b 888 d8Y Y8b |\n", + " | Y88888 Y88888 d8Y Y8b |\n", + " | |\n", + " | https://ddsolvation.github.io/ddX/ |\n", + " | Version: 0.6.0 |\n", + " | |\n", + " +----------------------------------------------------------------+\n", + " enable_fmm = True\n", + " eta = 0.1\n", + " fmm_local_lmax = 6\n", + " fmm_multipole_lmax = 9\n", + " incore = False\n", + " jacobi_n_diis = 20\n", + " lmax = 9\n", + " logfile = \n", + " maxiter = 100\n", + " n_lebedev = 302\n", + " n_proc = 6\n", + " shift = 0.0\n", + " solvent_kappa = 0.0\n", + " solvent_epsilon = 78.4\n", + " solvent_epsilon_optical = 1.776\n", + " tol = 1e-08\n", + "\n", + " DDX numerical integration setup:\n", + "\n", + " dft_block_scheme = ATOMIC\n", + " dft_nuclear_scheme = BECKE\n", + " dft_pruning_scheme = ROBUST\n", + " dft_radial_points = 35\n", + " dft_radial_scheme = BECKE\n", + " dft_spherical_points = 110\n", + "\n", + " Cavity sphere setup (in Angstrom):\n", + "\n", + " Charge X Y Z Radius \n", + " ------ ---------- ---------- ---------- ----------\n", + " 1.00 0.148012 2.495554 0.352302 1.587300\n", + " 6.00 0.093322 1.423508 0.191025 2.118050\n", + " 6.00 1.247900 0.642694 0.134115 2.118050\n", + " 6.00 1.126750 -0.732393 -0.073031 2.118050\n", + " 6.00 -0.162413 -1.275291 -0.223674 2.118050\n", + " 7.00 -1.257393 -0.532491 -0.172372 2.013000\n", + " 6.00 -1.137135 0.787247 0.034554 2.118050\n", + " 1.00 -2.068538 1.348347 0.072541 1.587300\n", + " 25.00 -0.525171 -3.352808 -0.582425 2.475000\n", + " 16.00 2.667846 -1.679591 -0.072974 2.219250\n", + " 8.00 2.542933 -2.767155 0.894105 1.925000\n", + " 8.00 3.753873 -0.698501 0.002280 1.925000\n", + " 7.00 2.715540 -2.311712 -1.635954 2.013000\n", + " 1.00 3.605951 -2.067569 -2.067940 1.587300\n", + " 1.00 2.551463 -3.316699 -1.628963 1.587300\n", + " 1.00 2.236944 1.074790 0.248725 1.587300\n", + "\n", + " Cavity sphere setup (in Bohr):\n", + "\n", + " Charge X Y Z Radius \n", + " ------ ---------- ---------- ---------- ----------\n", + " 1.00 0.279702 4.715913 0.665754 2.999562\n", + " 6.00 0.176354 2.690041 0.360984 4.002534\n", + " 6.00 2.358189 1.214515 0.253440 4.002534\n", + " 6.00 2.129250 -1.384022 -0.138008 4.002534\n", + " 6.00 -0.306917 -2.409950 -0.422682 4.002534\n", + " 7.00 -2.376129 -1.006261 -0.325736 3.804019\n", + " 6.00 -2.148874 1.487681 0.065297 4.002534\n", + " 1.00 -3.908970 2.548007 0.137082 2.999562\n", + " 25.00 -0.992430 -6.335890 -1.100624 4.677072\n", + " 16.00 5.041498 -3.173967 -0.137901 4.193775\n", + " 8.00 4.805447 -5.229164 1.689613 3.637723\n", + " 8.00 7.093792 -1.319975 0.004309 3.637723\n", + " 7.00 5.131626 -4.368503 -3.091505 3.804019\n", + " 1.00 6.814261 -3.907140 -3.907841 2.999562\n", + " 1.00 4.821567 -6.267653 -3.078294 2.999562\n", + " 1.00 4.227211 2.031059 0.470023 2.999562\n", + "\n", + " ==> Integral Setup <==\n", + "\n", + " DFHelper Memory: AOs need 2.232 GiB; user supplied 2.232 GiB. \n", + " Using in-core AOs.\n", + "\n", + " ==> MemDFJK: Density-Fitted J/K Matrices <==\n", + "\n", + " J tasked: Yes\n", + " K tasked: Yes\n", + " wK tasked: No\n", + " OpenMP threads: 6\n", + " Memory [MiB]: 2285\n", + " Algorithm: Core\n", + " Schwarz Cutoff: 1E-12\n", + " Mask sparsity (%): 10.0058\n", + " Fitting Condition: 1E-10\n", + "\n", + " => Auxiliary Basis Set <=\n", + "\n", + " Basis Set: (DEF2-TZVPPD AUX)\n", + " Blend: DEF2-UNIVERSAL-JKFIT\n", + " Number of shells: 339\n", + " Number of basis functions: 1119\n", + " Number of Cartesian functions: 1381\n", + " Spherical Harmonics?: true\n", + " Max angular momentum: 5\n", + "\n", + " Cached 50.0% of DFT collocation blocks in 4.220 [GiB].\n", + "\n", + " Minimum eigenvalue in the overlap matrix is 1.2166965993E-06.\n", + " Reciprocal condition number of the overlap matrix is 7.5897641769E-08.\n", + " Using symmetric orthogonalization.\n", + "\n", + " ==> Pre-Iterations <==\n", + "\n", + " SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information).\n", + "\n", + " -------------------------\n", + " Irrep Nso Nmo \n", + " -------------------------\n", + " A 534 534 \n", + " -------------------------\n", + " Total 534 534\n", + " -------------------------\n", + "\n", + " ==> Iterations <==\n", + "\n", + " Total Energy Delta E RMS |[F,P]|\n", + "\n", + " @DF-RKS iter SAD: -1147.02084360988397 -1.14702e+03 0.00000e+00 \n", + " @DF-RKS iter 1: -1148.05825083922264 -1.03741e+00 2.73339e-03 DIIS/ADIIS\n", + " @DF-RKS iter 2: -1139.80269780770777 8.25555e+00 1.55800e-02 DIIS/ADIIS\n", + " @DF-RKS iter 3: -1147.22514365930510 -7.42245e+00 3.53629e-03 DIIS/ADIIS\n", + " @DF-RKS iter 4: -1135.38922299533510 1.18359e+01 4.24535e-02 DIIS/ADIIS\n", + " @DF-RKS iter 5: -1396.81238184120048 -2.61423e+02 6.58314e-02 DIIS/ADIIS\n", + " @DF-RKS iter 6: -1523.72182738900801 -1.26909e+02 3.85577e-02 DIIS/ADIIS\n", + " @DF-RKS iter 7: -1532.08958187165945 -8.36775e+00 4.61270e-02 DIIS/ADIIS\n", + " @DF-RKS iter 8: -1566.98280714605175 -3.48932e+01 1.61941e-02 DIIS/ADIIS\n", + " @DF-RKS iter 9: -1490.28806103499824 7.66947e+01 3.57016e-02 DIIS/ADIIS\n", + " @DF-RKS iter 10: -1556.63876921500287 -6.63507e+01 1.98200e-02 DIIS/ADIIS\n", + " @DF-RKS iter 11: -1507.57908990974988 4.90597e+01 3.13018e-02 DIIS/ADIIS\n", + " @DF-RKS iter 12: -1554.91376666856900 -4.73347e+01 2.01725e-02 DIIS/ADIIS\n", + " @DF-RKS iter 13: -1525.51552358670574 2.93982e+01 2.70010e-02 DIIS/ADIIS\n", + " @DF-RKS iter 14: -1545.41566524534755 -1.99001e+01 1.88705e-02 DIIS/ADIIS\n", + " @DF-RKS iter 15: -1575.88546442890515 -3.04698e+01 7.81690e-03 DIIS/ADIIS\n", + " @DF-RKS iter 16: -1580.43170093727304 -4.54624e+00 5.19666e-03 DIIS/ADIIS\n", + " @DF-RKS iter 17: -1578.18857093325232 2.24313e+00 6.27481e-03 DIIS/ADIIS\n", + " @DF-RKS iter 18: -1581.97942454311260 -3.79085e+00 1.45971e-03 DIIS/ADIIS\n", + " @DF-RKS iter 19: -1581.56530947298643 4.14115e-01 2.17126e-03 DIIS/ADIIS\n", + " @DF-RKS iter 20: -1582.01779852760706 -4.52489e-01 6.15304e-04 DIIS/ADIIS\n", + " @DF-RKS iter 21: -1582.05045409832746 -3.26556e-02 3.01463e-04 DIIS/ADIIS\n", + " @DF-RKS iter 22: -1582.05448461590004 -4.03052e-03 1.95031e-04 DIIS/ADIIS\n", + " @DF-RKS iter 23: -1582.05710718805744 -2.62257e-03 4.31458e-05 DIIS\n", + " @DF-RKS iter 24: -1582.05729018015973 -1.82992e-04 1.90294e-05 DIIS\n", + " @DF-RKS iter 25: -1582.05729781168884 -7.63153e-06 8.35686e-06 DIIS\n", + " @DF-RKS iter 26: -1582.05730279853196 -4.98684e-06 8.37957e-07 DIIS\n", + " @DF-RKS iter 27: -1582.05730612872776 -3.33020e-06 2.08405e-07 DIIS\n", + " @DF-RKS iter 28: -1582.05731189329231 -5.76456e-06 4.79627e-08 DIIS\n", + " @DF-RKS iter 29: -1582.05730446152984 7.43176e-06 5.04681e-08 DIIS\n", + " @DF-RKS iter 30: -1582.05730722536396 -2.76383e-06 1.02970e-08 DIIS\n", + " @DF-RKS iter 31: -1582.05730311406273 4.11130e-06 1.09632e-08 DIIS\n", + " @DF-RKS iter 32: -1582.05730566138618 -2.54732e-06 2.93205e-09 DIIS\n", + " @DF-RKS iter 33: -1582.05730963431961 -3.97293e-06 5.23428e-09 DIIS\n", + " @DF-RKS iter 34: -1582.05730783172544 1.80259e-06 2.76678e-09 DIIS\n", + " @DF-RKS iter 35: -1582.05731036943234 -2.53771e-06 2.45767e-09 DIIS\n", + " @DF-RKS iter 36: -1582.05731346015909 -3.09073e-06 3.32738e-09 DIIS\n", + " @DF-RKS iter 37: -1582.05731657880278 -3.11864e-06 2.72524e-09 DIIS\n", + " @DF-RKS iter 38: -1582.05731549097391 1.08783e-06 2.18884e-09 DIIS\n", + " @DF-RKS iter 39: -1582.05731597658587 -4.85612e-07 1.88804e-09 DIIS\n", + " Energy and wave function converged.\n", + "\n", + "\n", + " ==> Post-Iterations <==\n", + "\n", + " Electrons on quadrature grid:\n", + " Ntotal = 106.0012961548 ; deviation = 1.296e-03 \n", + "\n", + " Orbital Energies [Eh]\n", + " ---------------------\n", + "\n", + " Doubly Occupied: \n", + "\n", + " 1A -97.050295 2A -95.271809 3A -81.991586 \n", + " 4A -41.555296 5A -34.509336 6A -32.578662 \n", + " 7A -28.094105 8A -26.260044 9A -24.594041 \n", + " 10A -22.690130 11A -21.320821 12A -21.184689 \n", + " 13A -19.718172 14A -19.066552 15A -18.544080 \n", + " 16A -18.248615 17A -17.568573 18A -17.488934 \n", + " 19A -17.030637 20A -16.611624 21A -15.439586 \n", + " 22A -15.238083 23A -15.138408 24A -15.063597 \n", + " 25A -14.492583 26A -14.124311 27A -13.938634 \n", + " 28A -13.728780 29A -13.147141 30A -12.023917 \n", + " 31A -11.977378 32A -11.830834 33A -11.755926 \n", + " 34A -11.619644 35A -11.600416 36A -11.507063 \n", + " 37A -11.373835 38A -11.052031 39A -10.526584 \n", + " 40A -10.148829 41A -9.931636 42A -9.535954 \n", + " 43A -9.106038 44A -9.014955 45A -9.012905 \n", + " 46A -8.947063 47A -8.714520 48A -8.697247 \n", + " 49A -8.657964 50A -8.558106 51A -8.539238 \n", + " 52A -8.513692 53A -8.488637 \n", + "\n", + " Virtual: \n", + "\n", + " 54A -8.391509 55A -8.176182 56A -8.088902 \n", + " 57A -8.068053 58A -7.987423 59A -7.917086 \n", + " 60A -7.798321 61A -7.790617 62A -7.676487 \n", + " 63A -7.573070 64A -7.515113 65A -7.467931 \n", + " 66A -7.380033 67A -7.306442 68A -7.242882 \n", + " 69A -7.201085 70A -7.149255 71A -7.114354 \n", + " 72A -7.078394 73A -7.013076 74A -6.988344 \n", + " 75A -6.942222 76A -6.864833 77A -6.794132 \n", + " 78A -6.730658 79A -6.634921 80A -6.622864 \n", + " 81A -6.574708 82A -6.494863 83A -6.462423 \n", + " 84A -6.413372 85A -6.351493 86A -6.272012 \n", + " 87A -6.212609 88A -6.193495 89A -6.115489 \n", + " 90A -6.058164 91A -6.020298 92A -5.980261 \n", + " 93A -5.964143 94A -5.881112 95A -5.853758 \n", + " 96A -5.819083 97A -5.742434 98A -5.703198 \n", + " 99A -5.679117 100A -5.637968 101A -5.595595 \n", + " 102A -5.566152 103A -5.527718 104A -5.496648 \n", + " 105A -5.478369 106A -5.448280 107A -5.412346 \n", + " 108A -5.360649 109A -5.312637 110A -5.287231 \n", + " 111A -5.262845 112A -5.250447 113A -5.197705 \n", + " 114A -5.175478 115A -5.141105 116A -5.086299 \n", + " 117A -5.076827 118A -5.049121 119A -5.013965 \n", + " 120A -4.960724 121A -4.919703 122A -4.850083 \n", + " 123A -4.834555 124A -4.801724 125A -4.766405 \n", + " 126A -4.745838 127A -4.720513 128A -4.656184 \n", + " 129A -4.635600 130A -4.627119 131A -4.595357 \n", + " 132A -4.577337 133A -4.558879 134A -4.526036 \n", + " 135A -4.504218 136A -4.485774 137A -4.444314 \n", + " 138A -4.415883 139A -4.395371 140A -4.359155 \n", + " 141A -4.321729 142A -4.308927 143A -4.279894 \n", + " 144A -4.252408 145A -4.233753 146A -4.222338 \n", + " 147A -4.181047 148A -4.167906 149A -4.137348 \n", + " 150A -4.120932 151A -4.085156 152A -4.065823 \n", + " 153A -4.031888 154A -4.013912 155A -3.993252 \n", + " 156A -3.974859 157A -3.948457 158A -3.938154 \n", + " 159A -3.906631 160A -3.888595 161A -3.878128 \n", + " 162A -3.845327 163A -3.821154 164A -3.818291 \n", + " 165A -3.791838 166A -3.777938 167A -3.744721 \n", + " 168A -3.735946 169A -3.711370 170A -3.686915 \n", + " 171A -3.655611 172A -3.646663 173A -3.618165 \n", + " 174A -3.604176 175A -3.572434 176A -3.543442 \n", + " 177A -3.505905 178A -3.472119 179A -3.459109 \n", + " 180A -3.420698 181A -3.412483 182A -3.406817 \n", + " 183A -3.390704 184A -3.367958 185A -3.340132 \n", + " 186A -3.313417 187A -3.302255 188A -3.261771 \n", + " 189A -3.228454 190A -3.208385 191A -3.189976 \n", + " 192A -3.171350 193A -3.139406 194A -3.114921 \n", + " 195A -3.106157 196A -3.100312 197A -3.066542 \n", + " 198A -3.053413 199A -3.048210 200A -3.000277 \n", + " 201A -2.960687 202A -2.949626 203A -2.919456 \n", + " 204A -2.900827 205A -2.867842 206A -2.849471 \n", + " 207A -2.835673 208A -2.818007 209A -2.788041 \n", + " 210A -2.759655 211A -2.741040 212A -2.724209 \n", + " 213A -2.716786 214A -2.676154 215A -2.667511 \n", + " 216A -2.631753 217A -2.621898 218A -2.604071 \n", + " 219A -2.584334 220A -2.558147 221A -2.547471 \n", + " 222A -2.533359 223A -2.520191 224A -2.512297 \n", + " 225A -2.483718 226A -2.445421 227A -2.433058 \n", + " 228A -2.411909 229A -2.388777 230A -2.383677 \n", + " 231A -2.359130 232A -2.337483 233A -2.321001 \n", + " 234A -2.295830 235A -2.277640 236A -2.241489 \n", + " 237A -2.222957 238A -2.206138 239A -2.174556 \n", + " 240A -2.160603 241A -2.142893 242A -2.109208 \n", + " 243A -2.092672 244A -2.078096 245A -2.050329 \n", + " 246A -2.042562 247A -2.023683 248A -2.010755 \n", + " 249A -1.972572 250A -1.955265 251A -1.937252 \n", + " 252A -1.914668 253A -1.901462 254A -1.877539 \n", + " 255A -1.863325 256A -1.837702 257A -1.810972 \n", + " 258A -1.799024 259A -1.792254 260A -1.778110 \n", + " 261A -1.750605 262A -1.733201 263A -1.722849 \n", + " 264A -1.696553 265A -1.668588 266A -1.663091 \n", + " 267A -1.647600 268A -1.615418 269A -1.609167 \n", + " 270A -1.598562 271A -1.572884 272A -1.545466 \n", + " 273A -1.523271 274A -1.504776 275A -1.467588 \n", + " 276A -1.430094 277A -1.407964 278A -1.385951 \n", + " 279A -1.362334 280A -1.352645 281A -1.328793 \n", + " 282A -1.320751 283A -1.298503 284A -1.265418 \n", + " 285A -1.240147 286A -1.218922 287A -1.210319 \n", + " 288A -1.198712 289A -1.180952 290A -1.159854 \n", + " 291A -1.149615 292A -1.131168 293A -1.113909 \n", + " 294A -1.061940 295A -1.050272 296A -1.032552 \n", + " 297A -1.017184 298A -1.003027 299A -0.959021 \n", + " 300A -0.957199 301A -0.916887 302A -0.901611 \n", + " 303A -0.880801 304A -0.856434 305A -0.843026 \n", + " 306A -0.827979 307A -0.803595 308A -0.796776 \n", + " 309A -0.760408 310A -0.736607 311A -0.723006 \n", + " 312A -0.719541 313A -0.699481 314A -0.653652 \n", + " 315A -0.630405 316A -0.623012 317A -0.589856 \n", + " 318A -0.587020 319A -0.555571 320A -0.542201 \n", + " 321A -0.534154 322A -0.518927 323A -0.489771 \n", + " 324A -0.483450 325A -0.465649 326A -0.431561 \n", + " 327A -0.414165 328A -0.397448 329A -0.366338 \n", + " 330A -0.337214 331A -0.332112 332A -0.322978 \n", + " 333A -0.302269 334A -0.277200 335A -0.253743 \n", + " 336A -0.243533 337A -0.208986 338A -0.196186 \n", + " 339A -0.187674 340A -0.181081 341A -0.177837 \n", + " 342A -0.163348 343A -0.125374 344A -0.119587 \n", + " 345A -0.110861 346A -0.097141 347A -0.072879 \n", + " 348A -0.067478 349A -0.037329 350A -0.035318 \n", + " 351A -0.009229 352A 0.003969 353A 0.010644 \n", + " 354A 0.041419 355A 0.048259 356A 0.062824 \n", + " 357A 0.067263 358A 0.089467 359A 0.101829 \n", + " 360A 0.105347 361A 0.138346 362A 0.151590 \n", + " 363A 0.167864 364A 0.172546 365A 0.192517 \n", + " 366A 0.211440 367A 0.223830 368A 0.237661 \n", + " 369A 0.250731 370A 0.261439 371A 0.286314 \n", + " 372A 0.294793 373A 0.324484 374A 0.333688 \n", + " 375A 0.344762 376A 0.384614 377A 0.391910 \n", + " 378A 0.412966 379A 0.421744 380A 0.448241 \n", + " 381A 0.456804 382A 0.483976 383A 0.491853 \n", + " 384A 0.519704 385A 0.529036 386A 0.560048 \n", + " 387A 0.569384 388A 0.577868 389A 0.585425 \n", + " 390A 0.595801 391A 0.638373 392A 0.648308 \n", + " 393A 0.679183 394A 0.683249 395A 0.711790 \n", + " 396A 0.732684 397A 0.746030 398A 0.756419 \n", + " 399A 0.782447 400A 0.800612 401A 0.815731 \n", + " 402A 0.838487 403A 0.860687 404A 0.915432 \n", + " 405A 0.920523 406A 0.949343 407A 0.969795 \n", + " 408A 0.994621 409A 1.004845 410A 1.034017 \n", + " 411A 1.077676 412A 1.088854 413A 1.126119 \n", + " 414A 1.127352 415A 1.153069 416A 1.199999 \n", + " 417A 1.230982 418A 1.240893 419A 1.266871 \n", + " 420A 1.280346 421A 1.324254 422A 1.344973 \n", + " 423A 1.371296 424A 1.404580 425A 1.418630 \n", + " 426A 1.439165 427A 1.508783 428A 1.550768 \n", + " 429A 1.556324 430A 1.564149 431A 1.596893 \n", + " 432A 1.648166 433A 1.673161 434A 1.693523 \n", + " 435A 1.737622 436A 1.798697 437A 1.816676 \n", + " 438A 1.856708 439A 1.900708 440A 1.941325 \n", + " 441A 1.984206 442A 2.021193 443A 2.034730 \n", + " 444A 2.054923 445A 2.095984 446A 2.127543 \n", + " 447A 2.205744 448A 2.292296 449A 2.333692 \n", + " 450A 2.418160 451A 2.462524 452A 2.482546 \n", + " 453A 2.508396 454A 2.573481 455A 2.590226 \n", + " 456A 2.620428 457A 2.645529 458A 2.679396 \n", + " 459A 2.722678 460A 2.765749 461A 2.814219 \n", + " 462A 2.872666 463A 2.900803 464A 2.928623 \n", + " 465A 2.952904 466A 3.005378 467A 3.032717 \n", + " 468A 3.069129 469A 3.097431 470A 3.140191 \n", + " 471A 3.223302 472A 3.299304 473A 3.332504 \n", + " 474A 3.336806 475A 3.371049 476A 3.476336 \n", + " 477A 3.486290 478A 3.491227 479A 3.560229 \n", + " 480A 3.629736 481A 3.674013 482A 3.807249 \n", + " 483A 4.010210 484A 4.012495 485A 4.062284 \n", + " 486A 4.225986 487A 4.360068 488A 4.538541 \n", + " 489A 4.584390 490A 4.814960 491A 4.878436 \n", + " 492A 4.956698 493A 5.159231 494A 5.309023 \n", + " 495A 5.385597 496A 5.472154 497A 5.617336 \n", + " 498A 5.747827 499A 6.281534 500A 6.453734 \n", + " 501A 6.638295 502A 6.758145 503A 6.901287 \n", + " 504A 7.008059 505A 7.320033 506A 7.560972 \n", + " 507A 7.721993 508A 7.996069 509A 8.553031 \n", + " 510A 9.136791 511A 9.483724 512A 11.065879 \n", + " 513A 11.648794 514A 12.956250 515A 13.841104 \n", + " 516A 14.878754 517A 15.070294 518A 15.360641 \n", + " 519A 16.437196 520A 16.965489 521A 17.254817 \n", + " 522A 18.638561 523A 18.907394 524A 26.241883 \n", + " 525A 27.743722 526A 27.782644 527A 27.858352 \n", + " 528A 28.177535 529A 32.271801 530A 35.529605 \n", + " 531A 36.374256 532A 41.646715 533A 42.671924 \n", + " 534A 111.315504 \n", + "\n", + " Final Occupation by Irrep:\n", + " A \n", + " DOCC [ 53 ]\n", + " NA [ 53 ]\n", + " NB [ 53 ]\n", + "\n", + " @DF-RKS Final Energy: -1582.05731597658587\n", + "\n", + " => Energetics <=\n", + "\n", + " Nuclear Repulsion Energy = 913.1513973675096167\n", + " One-Electron Energy = -3043.6689506278344197\n", + " Two-Electron Energy = 1270.0889478008880360\n", + " DFT Exchange-Correlation Energy = -75.4705309094603365\n", + " Empirical Dispersion Energy = 0.0000000000000000\n", + " VV10 Nonlocal Energy = 0.0000000000000000\n", + " DD Solvation Energy = -646.1581796076889077\n", + " Total Energy = -1582.0573159765858691\n", + "\n", + "Computation Completed\n", + "\n", + "\n", + "Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0]\n", + "\n", + "Properties computed using the PBE0 density matrix\n", + "\n", + "\n", + " Multipole Moments:\n", + "\n", + " ------------------------------------------------------------------------------------\n", + " Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.)\n", + " ------------------------------------------------------------------------------------\n", + "\n", + " L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye]\n", + " Dipole X : -397.9760266 195.8173928 -202.1586338\n", + " Dipole Y : 295.5416318 -290.4874170 5.0542147\n", + " Dipole Z : 34.7198902 -45.0904040 -10.3705138\n", + " Magnitude : 202.4875450\n", + "\n", + " L = 2. Multiply by 1.3450342976 to convert [e a0^2] to [Debye ang]\n", + " Quadrupole XX : -3161.4185859 1434.3964125 -1727.0221735\n", + " Quadrupole XY : 649.3507146 -584.2425516 65.1081630\n", + " Quadrupole XZ : 40.6842341 -61.9429384 -21.2587043\n", + " Quadrupole YY : -2443.7358859 1737.4334459 -706.3024400\n", + " Quadrupole YZ : -360.9519347 261.9621224 -98.9898123\n", + " Quadrupole ZZ : -676.5537449 148.8807312 -527.6730136\n", + " Traceless XX : -1067.5158470 327.4928826 -740.0229644\n", + " Traceless YY : -349.8331470 630.5299160 280.6967690\n", + " Traceless ZZ : 1417.3489941 -958.0227986 459.3261954\n", + "\n", + " ------------------------------------------------------------------------------------\n", + " Mulliken Charges: (a.u.)\n", + " Center Symbol Alpha Beta Spin Total\n", + " 1 H -0.07691 -0.07691 0.00000 1.15382\n", + " 2 C -1.78808 -1.78808 0.00000 9.57616\n", + " 3 C 10.37182 10.37182 0.00000 -14.74363\n", + " 4 C -3.61995 -3.61995 0.00000 13.23990\n", + " 5 C -5.62630 -5.62630 0.00000 17.25261\n", + " 6 N 0.83095 0.83095 0.00000 5.33811\n", + " 7 C 1.73803 1.73803 0.00000 2.52395\n", + " 8 H 0.02190 0.02190 0.00000 0.95619\n", + " 9 I 11.55198 11.55198 0.00000 1.89603\n", + " 10 S 7.19199 7.19199 0.00000 1.61602\n", + " 11 O -0.72069 -0.72069 0.00000 9.44139\n", + " 12 O 13.64703 13.64703 0.00000 -19.29405\n", + " 13 N 5.47020 5.47020 0.00000 -3.94041\n", + " 14 H -0.08057 -0.08057 0.00000 1.16115\n", + " 15 H 1.30782 1.30782 0.00000 -1.61564\n", + " 16 H 12.78079 12.78079 0.00000 -24.56158\n", + "\n", + " Total alpha = 53.00000, Total beta = 53.00000, Total charge = -0.00000\n", + "\n", + " Lowdin Charges: (a.u.)\n", + " Center Symbol Alpha Beta Spin Total\n", + " 1 H 0.02770 0.02770 0.00000 0.94460\n", + " 2 C 1.23715 1.23715 0.00000 3.52571\n", + " 3 C 3.02787 3.02787 0.00000 -0.05575\n", + " 4 C 3.29367 3.29367 0.00000 -0.58735\n", + " 5 C 2.08545 2.08545 0.00000 1.82910\n", + " 6 N 1.08877 1.08877 0.00000 4.82246\n", + " 7 C 1.12861 1.12861 0.00000 3.74278\n", + " 8 H 0.02348 0.02348 0.00000 0.95304\n", + " 9 I 11.07645 11.07645 0.00000 2.84710\n", + " 10 S 9.10754 9.10754 0.00000 -2.21508\n", + " 11 O 1.88529 1.88529 0.00000 4.22942\n", + " 12 O 9.90041 9.90041 0.00000 -11.80083\n", + " 13 N 2.90995 2.90995 0.00000 1.18009\n", + " 14 H 0.56693 0.56693 0.00000 -0.13386\n", + " 15 H 2.15545 2.15545 0.00000 -3.31091\n", + " 16 H 3.48527 3.48527 0.00000 -5.97053\n", + "\n", + " Total alpha = 53.00000, Total beta = 53.00000, Total charge = 0.00000\n", + " ==> Computing MBIS Charges <==\n", + "\n", + " Electron Count from Grid (Expected Number): 106.00051 (106.00000)\n", + " Difference: 0.00051\n", + "\n", + "Traceback (most recent call last):\n", + " File \"/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/schema_wrapper.py\", line 460, in run_qcschema\n", + " ret_data = run_json_qcschema(input_model.dict(), clean, False, keep_wfn=keep_wfn)\n", + " File \"/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/schema_wrapper.py\", line 626, in run_json_qcschema\n", + " val, wfn = methods_dict_[json_data[\"driver\"]](method, **kwargs)\n", + " File \"/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/driver.py\", line 790, in properties\n", + " wfn = procedures[\"properties\"][lowername](lowername, molecule=molecule, **kwargs)\n", + " File \"/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py\", line 3218, in run_scf_property\n", + " oe.compute()\n", + "RuntimeError: could not converge MBIS. desired 1e-08 but got 7.94832e-05\n", + "value for MBIS iterations iterations exceeded.\n", + "allowed: 500 actual: 500\n", + "\n" + ] + } + ], + "source": [ + "print(dataset_qcp.get_record(mbis_err_i[5][0],mbis_err_i[5][1]).error['error_message'])" + ] + }, + { + "cell_type": "code", + "execution_count": 51, + "id": "3fada3ca-145d-4d6b-9ba0-999ed4e50aae", + "metadata": { + "execution": { + "iopub.execute_input": "2024-10-21T19:02:12.574871Z", + "iopub.status.busy": "2024-10-21T19:02:12.574621Z", + "iopub.status.idle": "2024-10-21T19:02:12.578359Z", + "shell.execute_reply": "2024-10-21T19:02:12.577601Z", + "shell.execute_reply.started": "2024-10-21T19:02:12.574854Z" + } + }, + "outputs": [ + { + "data": { + "text/plain": [ + "'pbe0/def2-TZVPPD/ddx-water'" + ] + }, + "execution_count": 51, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "mbis_err_i[5][1]" + ] + }, + { + "cell_type": "code", + "execution_count": 54, + "id": "08853a87-acc1-4bf2-a14e-067330e58010", + "metadata": { + "execution": { + "iopub.execute_input": "2024-10-21T19:02:53.784673Z", + "iopub.status.busy": "2024-10-21T19:02:53.784307Z", + "iopub.status.idle": "2024-10-21T19:02:55.190827Z", + "shell.execute_reply": "2024-10-21T19:02:55.190392Z", + "shell.execute_reply.started": "2024-10-21T19:02:53.784644Z" + }, + "scrolled": true + }, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\n", + " -----------------------------------------------------------------------\n", + " Psi4: An Open-Source Ab Initio Electronic Structure Package\n", + " Psi4 1.9.1 release\n", + "\n", + " Git: Rev {} zzzzzzz \n", + "\n", + "\n", + " D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish,\n", + " M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio,\n", + " A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer,\n", + " R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni,\n", + " J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein,\n", + " B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov,\n", + " K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King,\n", + " F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill,\n", + " J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002\n", + "\n", + " Additional Code Authors\n", + " E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger,\n", + " J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang,\n", + " P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide,\n", + " M. F. Herbst, and D. L. Poole\n", + "\n", + " Previous Authors, Complete List of Code Contributors,\n", + " and Citations for Specific Modules\n", + " https://github.com/psi4/psi4/blob/master/codemeta.json\n", + " https://github.com/psi4/psi4/graphs/contributors\n", + " http://psicode.org/psi4manual/master/introduction.html#citing-psifour\n", + "\n", + " -----------------------------------------------------------------------\n", + "\n", + "\n", + " Psi4 started on: Wednesday, 25 September 2024 01:40AM\n", + "\n", + " Process ID: 664\n", + " Host: openff-qca-qm-arm-pyddx-5b4d7c4d7-8wbvm\n", + " PSIDATADIR: /opt/conda/envs/qcfractal/share/psi4\n", + " Memory: 6.0 GiB\n", + " Threads: 4\n", + " \n", + " ==> Input QCSchema <==\n", + "\n", + "--------------------------------------------------------------------------\n", + "{'driver': 'properties',\n", + " 'extras': {},\n", + " 'id': '138405596',\n", + " 'keywords': {'dft_radial_points': 99,\n", + " 'dft_spherical_points': 590,\n", + " 'function_kwargs': {'properties': ['dipole', 'quadrupole', 'lowdin_charges', 'mulliken_charges',\n", + " 'mbis_charges', 'mayer_indices', 'wiberg_lowdin_indices',\n", + " 'dipole_polarizabilities']},\n", + " 'maxiter': 200},\n", + " 'model': {'basis': 'def2-tzvppd', 'method': 'pbe0'},\n", + " 'molecule': {'connectivity': [[0, 1, 1.0], [1, 2, 2.0], [1, 3, 1.0], [3, 4, 2.0], [3, 19, 1.0], [4, 5, 1.0],\n", + " [4, 6, 1.0], [6, 7, 1.0], [6, 8, 2.0], [8, 9, 1.0], [8, 17, 1.0], [9, 10, 1.0],\n", + " [9, 11, 1.0], [9, 14, 1.0], [11, 12, 1.0], [11, 13, 1.0], [11, 14, 1.0], [14, 15, 1.0],\n", + " [14, 16, 1.0], [17, 18, 1.0], [17, 19, 2.0], [19, 20, 1.0]],\n", + " 'extras': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:6][c:5]1[c:7]([c:9]([c:18]([c:20]([c:4]1[C:2](=[O:3])[H:1])[H:21])[I:19])[C:10]2([C:12]([C:15]2([H:16])[H:17])([H:13])[H:14])[H:11])[H:8]'},\n", + " 'fix_com': True,\n", + " 'fix_orientation': True,\n", + " 'fix_symmetry': 'c1',\n", + " 'geometry': [3.85349981, 5.21305274, -1.32897302, 3.10501927, 4.49425234, 0.49761189, 3.5904155,\n", + " 5.57910931, 2.47367338, 1.53172265, 2.18927842, 0.28340809, 1.10354284, 1.09742214,\n", + " -2.08758962, 1.91724229, 1.9523702, -3.77114404, -0.37544229, -1.07363002, -2.29003289,\n", + " -0.7304999, -1.89667619, -4.13532024, -1.45584539, -2.22165615, -0.15599265, -3.03369066,\n", + " -4.54653653, -0.38836498, -4.95604875, -4.31498366, 0.30213887, -2.69131833, -6.4251299,\n", + " -2.5112315, -4.37880174, -7.30366537, -3.27968587, -1.20844738, -6.09490056, -3.88991147,\n", + " -1.88227257, -7.12349616, 0.13872099, 0.13089768, -7.18303188, 0.53093905, -3.00791847,\n", + " -8.46486409, 1.2066604, -1.00591175, -1.07622841, 2.21491859, -2.58093034, -2.65637323,\n", + " 5.57591156, 0.45796892, 1.09229861, 2.44851437, 0.80644434, 1.9679394, 4.26994435],\n", + " 'id': 123357801,\n", + " 'identifiers': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:6][c:5]1[c:7]([c:9]([c:18]([c:20]([c:4]1[C:2](=[O:3])[H:1])[H:21])[I:19])[C:10]2([C:12]([C:15]2([H:16])[H:17])([H:13])[H:14])[H:11])[H:8]',\n", + " 'molecular_formula': 'C10H9IO',\n", + " 'molecule_hash': '9fdb1f62fc76086e27f41b8a8679a3f1908abd53'},\n", + " 'molecular_charge': 0.0,\n", + " 'molecular_multiplicity': 1,\n", + " 'name': 'C10H9IO',\n", + " 'provenance': {'creator': 'QCElemental',\n", + " 'routine': 'qcelemental.molparse.from_schema',\n", + " 'version': '0.28.0'},\n", + " 'schema_name': 'qcschema_molecule',\n", + " 'schema_version': 2,\n", + " 'symbols': ['H', 'C', 'O', 'C', 'C', 'H', 'C', 'H', 'C', 'C', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'C', 'I',\n", + " 'C', 'H'],\n", + " 'validated': True},\n", + " 'protocols': {'wavefunction': 'orbitals_and_eigenvalues'},\n", + " 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.28.0'},\n", + " 'schema_name': 'qcschema_input',\n", + " 'schema_version': 1}\n", + "--------------------------------------------------------------------------\n", + "\n", + "*** tstart() called on openff-qca-qm-arm-pyddx-5b4d7c4d7-8wbvm\n", + "*** at Wed Sep 25 01:40:35 2024\n", + "\n", + " => Libint2 <=\n", + "\n", + " Primary basis highest AM E, G, H: 6, 6, 3\n", + " Auxiliary basis highest AM E, G, H: 7, 7, 4\n", + " Onebody basis highest AM E, G, H: -, -, -\n", + " Solid Harmonics ordering: Gaussian\n", + " => Loading Basis Set <=\n", + "\n", + " Name: DEF2-TZVPPD\n", + " Role: ORBITAL\n", + " Keyword: BASIS\n", + " atoms 1, 6, 8, 11, 13-14, 16-17, 21 entry H line 14 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvppd.gbs \n", + " atoms 2, 4-5, 7, 9-10, 12, 15, 18, 20 entry C line 144 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvppd.gbs \n", + " atoms 3 entry O line 218 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvppd.gbs \n", + " atoms 19 entry I line 2463 (ECP: line 3806) file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvppd.gbs \n", + "\n", + " !!! WARNING: ECP capability is in beta. Please check occupations closely. !!!\n", + "\n", + "\n", + " ---------------------------------------------------------\n", + " SCF\n", + " by Justin Turney, Rob Parrish, Andy Simmonett\n", + " and Daniel G. A. Smith\n", + " RKS Reference\n", + " 4 Threads, 6144 MiB Core\n", + " ---------------------------------------------------------\n", + "\n", + " ==> Geometry <==\n", + "\n", + " Molecular point group: c1\n", + " Full point group: C1\n", + "\n", + " Geometry (in Bohr), charge = 0, multiplicity = 1:\n", + "\n", + " Center X Y Z Mass \n", + " ------------ ----------------- ----------------- ----------------- -----------------\n", + " H 3.853499810000 5.213052740000 -1.328973020000 1.007825032230\n", + " C 3.105019270000 4.494252340000 0.497611890000 12.000000000000\n", + " O 3.590415500000 5.579109310000 2.473673380000 15.994914619570\n", + " C 1.531722650000 2.189278420000 0.283408090000 12.000000000000\n", + " C 1.103542840000 1.097422140000 -2.087589620000 12.000000000000\n", + " H 1.917242290000 1.952370200000 -3.771144040000 1.007825032230\n", + " C -0.375442290000 -1.073630020000 -2.290032890000 12.000000000000\n", + " H -0.730499900000 -1.896676190000 -4.135320240000 1.007825032230\n", + " C -1.455845390000 -2.221656150000 -0.155992650000 12.000000000000\n", + " C -3.033690660000 -4.546536530000 -0.388364980000 12.000000000000\n", + " H -4.956048750000 -4.314983660000 0.302138870000 1.007825032230\n", + " C -2.691318330000 -6.425129900000 -2.511231500000 12.000000000000\n", + " H -4.378801740000 -7.303665370000 -3.279685870000 1.007825032230\n", + " H -1.208447380000 -6.094900560000 -3.889911470000 1.007825032230\n", + " C -1.882272570000 -7.123496160000 0.138720990000 12.000000000000\n", + " H 0.130897680000 -7.183031880000 0.530939050000 1.007825032230\n", + " H -3.007918470000 -8.464864090000 1.206660400000 1.007825032230\n", + " C -1.005911750000 -1.076228410000 2.214918590000 12.000000000000\n", + " I -2.580930340000 -2.656373230000 5.575911560000 126.904471900000\n", + " C 0.457968920000 1.092298610000 2.448514370000 12.000000000000\n", + " H 0.806444340000 1.967939400000 4.269944350000 1.007825032230\n", + "\n", + " Running in c1 symmetry.\n", + "\n", + " Rotational constants: A = 0.02178 B = 0.00889 C = 0.00643 [cm^-1]\n", + " Rotational constants: A = 653.09606 B = 266.39856 C = 192.70842 [MHz]\n", + " Nuclear repulsion = 791.309264407900173\n", + "\n", + " Charge = 0\n", + " Multiplicity = 1\n", + " Electrons = 102\n", + " Nalpha = 51\n", + " Nbeta = 51\n", + "\n", + " ==> Algorithm <==\n", + "\n", + " SCF Algorithm Type is DF.\n", + " DIIS enabled.\n", + " MOM disabled.\n", + " Fractional occupation disabled.\n", + " Guess Type is SAD.\n", + " Energy threshold = 1.00e-06\n", + " Density threshold = 1.00e-06\n", + " Integral threshold = 1.00e-12\n", + "\n", + " ==> Primary Basis <==\n", + "\n", + " Basis Set: DEF2-TZVPPD\n", + " Blend: DEF2-TZVPPD\n", + " Number of shells: 226\n", + " Number of basis functions: 622\n", + " Number of Cartesian functions: 707\n", + " Spherical Harmonics?: true\n", + " Max angular momentum: 3\n", + "\n", + " Core potential: DEF2-TZVPPD\n", + " Number of shells: 4\n", + " Number of ECP primitives: 29\n", + " Number of ECP core electrons: 28\n", + " Max angular momentum: 3\n", + "\n", + " ==> DFT Potential <==\n", + "\n", + " => LibXC <=\n", + "\n", + " Version 6.2.2\n", + " S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) (10.1016/j.softx.2017.11.002)\n", + "\n", + " => Composite Functional: PBE0 <= \n", + "\n", + " PBE0 Hyb-GGA Exchange-Correlation Functional\n", + "\n", + " C. Adamo and V. Barone., J. Chem. Phys. 110, 6158 (1999) (10.1063/1.478522)\n", + " M. Ernzerhof and G. E. Scuseria., J. Chem. Phys. 110, 5029 (1999) (10.1063/1.478401)\n", + "\n", + " Deriv = 1\n", + " GGA = TRUE\n", + " Meta = FALSE\n", + "\n", + " Exchange Hybrid = TRUE\n", + " MP2 Hybrid = FALSE\n", + "\n", + " => Exchange Functionals <=\n", + "\n", + " 0.7500 Perdew, Burke & Ernzerhof\n", + "\n", + " => Exact (HF) Exchange <=\n", + "\n", + " 0.2500 HF \n", + "\n", + " => Correlation Functionals <=\n", + "\n", + " 1.0000 Perdew, Burke & Ernzerhof\n", + "\n", + " => LibXC Density Thresholds <==\n", + "\n", + " XC_HYB_GGA_XC_PBEH: 1.00E-15 \n", + "\n", + " => Molecular Quadrature <=\n", + "\n", + " Radial Scheme = TREUTLER\n", + " Pruning Scheme = NONE\n", + " Nuclear Scheme = TREUTLER\n", + "\n", + " Blocking Scheme = OCTREE\n", + " BS radius alpha = 1\n", + " Pruning alpha = 1\n", + " Radial Points = 99\n", + " Spherical Points = 590\n", + " Total Points = 1132149\n", + " Total Blocks = 7634\n", + " Max Points = 256\n", + " Max Functions = 516\n", + " Weights Tolerance = 1.00E-15\n", + "\n", + " => Loading Basis Set <=\n", + "\n", + " Name: (DEF2-TZVPPD AUX)\n", + " Role: JKFIT\n", + " Keyword: DF_BASIS_SCF\n", + " atoms 1, 6, 8, 11, 13-14, 16-17, 21 entry H line 18 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs \n", + " atoms 2, 4-5, 7, 9-10, 12, 15, 18, 20 entry C line 198 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs \n", + " atoms 3 entry O line 318 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs \n", + " atoms 19 entry I line 4980 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs \n", + "\n", + " ==> Integral Setup <==\n", + "\n", + " DFHelper Memory: AOs need 3.151 GiB; user supplied 3.151 GiB. \n", + " Using in-core AOs.\n", + "\n", + " ==> MemDFJK: Density-Fitted J/K Matrices <==\n", + "\n", + " J tasked: Yes\n", + " K tasked: Yes\n", + " wK tasked: No\n", + " OpenMP threads: 4\n", + " Memory [MiB]: 3226\n", + " Algorithm: Core\n", + " Schwarz Cutoff: 1E-12\n", + " Mask sparsity (%): 12.8023\n", + " Fitting Condition: 1E-10\n", + "\n", + " => Auxiliary Basis Set <=\n", + "\n", + " Basis Set: (DEF2-TZVPPD AUX)\n", + " Blend: DEF2-UNIVERSAL-JKFIT\n", + " Number of shells: 375\n", + " Number of basis functions: 1207\n", + " Number of Cartesian functions: 1472\n", + " Spherical Harmonics?: true\n", + " Max angular momentum: 5\n", + "\n", + " Cached 10.0% of DFT collocation blocks in 1.257 [GiB].\n", + "\n", + " Minimum eigenvalue in the overlap matrix is 4.0689829073E-07.\n", + " Reciprocal condition number of the overlap matrix is 2.2860962764E-08.\n", + " Using symmetric orthogonalization.\n", + "\n", + " ==> Pre-Iterations <==\n", + "\n", + " SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information).\n", + "\n", + " -------------------------\n", + " Irrep Nso Nmo \n", + " -------------------------\n", + " A 622 622 \n", + " -------------------------\n", + " Total 622 622\n", + " -------------------------\n", + "\n", + " ==> Iterations <==\n", + "\n", + " Total Energy Delta E RMS |[F,P]|\n", + "\n", + " @DF-RKS iter SAD: -756.71624362188368 -7.56716e+02 0.00000e+00 \n", + " @DF-RKS iter 1: -758.07921032222077 -1.36297e+00 2.24587e-03 ADIIS/DIIS\n", + " @DF-RKS iter 2: -757.87717557922031 2.02035e-01 2.53221e-03 ADIIS/DIIS\n", + " @DF-RKS iter 3: -758.93761883312368 -1.06044e+00 6.74578e-04 ADIIS/DIIS\n", + " @DF-RKS iter 4: -759.00548134853830 -6.78625e-02 2.83639e-04 ADIIS/DIIS\n", + " @DF-RKS iter 5: -759.01874201272562 -1.32607e-02 7.55162e-05 DIIS\n", + " @DF-RKS iter 6: -759.01976510916052 -1.02310e-03 1.45838e-05 DIIS\n", + " @DF-RKS iter 7: -759.01979542191452 -3.03128e-05 7.83814e-06 DIIS\n", + " @DF-RKS iter 8: -759.01980571580157 -1.02939e-05 2.16939e-06 DIIS\n", + " @DF-RKS iter 9: -759.01980651370718 -7.97906e-07 7.92822e-07 DIIS\n", + " Energy and wave function converged.\n", + "\n", + "\n", + " ==> Post-Iterations <==\n", + "\n", + " Electrons on quadrature grid:\n", + " Ntotal = 102.0000020207 ; deviation = 2.021e-06 \n", + "\n", + " Orbital Energies [Eh]\n", + " ---------------------\n", + "\n", + " Doubly Occupied: \n", + "\n", + " 1A -19.209836 2A -10.319779 3A -10.296586 \n", + " 4A -10.275322 5A -10.259559 6A -10.258492 \n", + " 7A -10.257614 8A -10.255662 9A -10.254508 \n", + " 10A -10.242957 11A -10.241709 12A -6.905727 \n", + " 13A -4.920574 14A -4.909151 15A -4.908651 \n", + " 16A -1.947485 17A -1.943760 18A -1.943437 \n", + " 19A -1.933449 20A -1.933442 21A -1.076405 \n", + " 22A -0.923187 23A -0.893087 24A -0.815017 \n", + " 25A -0.801462 26A -0.717035 27A -0.703489 \n", + " 28A -0.645638 29A -0.629015 30A -0.625194 \n", + " 31A -0.592337 32A -0.543793 33A -0.528465 \n", + " 34A -0.503368 35A -0.491894 36A -0.474513 \n", + " 37A -0.457130 38A -0.444879 39A -0.435860 \n", + " 40A -0.421066 41A -0.401483 42A -0.392237 \n", + " 43A -0.383424 44A -0.360812 45A -0.337082 \n", + " 46A -0.327514 47A -0.318000 48A -0.284455 \n", + " 49A -0.280517 50A -0.275888 51A -0.261388 \n", + "\n", + " Virtual: \n", + "\n", + " 52A -0.078442 53A -0.040438 54A -0.037483 \n", + " 55A 0.004392 56A 0.011129 57A 0.016559 \n", + " 58A 0.020680 59A 0.024327 60A 0.032333 \n", + " 61A 0.034343 62A 0.043841 63A 0.047524 \n", + " 64A 0.062885 65A 0.067254 66A 0.076382 \n", + " 67A 0.078270 68A 0.082881 69A 0.088121 \n", + " 70A 0.097531 71A 0.102250 72A 0.104404 \n", + " 73A 0.107471 74A 0.113372 75A 0.121891 \n", + " 76A 0.126934 77A 0.130153 78A 0.135224 \n", + " 79A 0.141757 80A 0.144341 81A 0.148500 \n", + " 82A 0.151169 83A 0.155505 84A 0.166254 \n", + " 85A 0.169181 86A 0.173137 87A 0.175874 \n", + " 88A 0.179087 89A 0.185296 90A 0.188932 \n", + " 91A 0.194565 92A 0.199234 93A 0.203882 \n", + " 94A 0.210581 95A 0.213451 96A 0.222254 \n", + " 97A 0.225928 98A 0.228259 99A 0.228743 \n", + " 100A 0.234610 101A 0.241090 102A 0.241532 \n", + " 103A 0.250261 104A 0.254329 105A 0.256432 \n", + " 106A 0.263008 107A 0.267455 108A 0.271104 \n", + " 109A 0.274062 110A 0.282977 111A 0.286326 \n", + " 112A 0.288431 113A 0.290793 114A 0.294923 \n", + " 115A 0.299508 116A 0.303211 117A 0.307781 \n", + " 118A 0.310101 119A 0.311664 120A 0.314768 \n", + " 121A 0.319087 122A 0.321670 123A 0.327080 \n", + " 124A 0.330463 125A 0.331821 126A 0.337003 \n", + " 127A 0.338612 128A 0.342982 129A 0.348243 \n", + " 130A 0.357542 131A 0.359466 132A 0.366248 \n", + " 133A 0.369716 134A 0.374401 135A 0.380712 \n", + " 136A 0.382635 137A 0.383733 138A 0.386594 \n", + " 139A 0.391240 140A 0.393891 141A 0.398756 \n", + " 142A 0.400957 143A 0.407417 144A 0.412421 \n", + " 145A 0.414065 146A 0.420780 147A 0.423364 \n", + " 148A 0.427884 149A 0.431210 150A 0.435480 \n", + " 151A 0.437514 152A 0.440198 153A 0.444754 \n", + " 154A 0.451813 155A 0.456274 156A 0.466337 \n", + " 157A 0.468214 158A 0.479296 159A 0.486193 \n", + " 160A 0.490219 161A 0.492718 162A 0.501944 \n", + " 163A 0.508772 164A 0.513064 165A 0.518773 \n", + " 166A 0.520870 167A 0.526138 168A 0.530300 \n", + " 169A 0.536211 170A 0.541004 171A 0.545367 \n", + " 172A 0.550847 173A 0.556747 174A 0.566256 \n", + " 175A 0.568735 176A 0.573746 177A 0.582475 \n", + " 178A 0.586599 179A 0.589052 180A 0.593317 \n", + " 181A 0.611835 182A 0.616360 183A 0.619584 \n", + " 184A 0.620214 185A 0.626131 186A 0.633444 \n", + " 187A 0.639501 188A 0.643206 189A 0.647860 \n", + " 190A 0.650284 191A 0.654770 192A 0.657147 \n", + " 193A 0.661320 194A 0.665045 195A 0.670858 \n", + " 196A 0.677035 197A 0.679557 198A 0.684998 \n", + " 199A 0.689840 200A 0.697020 201A 0.697797 \n", + " 202A 0.702013 203A 0.705495 204A 0.708709 \n", + " 205A 0.713918 206A 0.718337 207A 0.724249 \n", + " 208A 0.731975 209A 0.734016 210A 0.738656 \n", + " 211A 0.746871 212A 0.749663 213A 0.751576 \n", + " 214A 0.757823 215A 0.761760 216A 0.768190 \n", + " 217A 0.778992 218A 0.781066 219A 0.788457 \n", + " 220A 0.793065 221A 0.797765 222A 0.810601 \n", + " 223A 0.817903 224A 0.823005 225A 0.826674 \n", + " 226A 0.831448 227A 0.832298 228A 0.841730 \n", + " 229A 0.846843 230A 0.854864 231A 0.870282 \n", + " 232A 0.880465 233A 0.885296 234A 0.888477 \n", + " 235A 0.890552 236A 0.898414 237A 0.908386 \n", + " 238A 0.918561 239A 0.925202 240A 0.932933 \n", + " 241A 0.944338 242A 0.949930 243A 0.954740 \n", + " 244A 0.975131 245A 0.977238 246A 0.980246 \n", + " 247A 0.984816 248A 0.996738 249A 1.000697 \n", + " 250A 1.006631 251A 1.012595 252A 1.014821 \n", + " 253A 1.023472 254A 1.032294 255A 1.035068 \n", + " 256A 1.055382 257A 1.063389 258A 1.069620 \n", + " 259A 1.082986 260A 1.089439 261A 1.097462 \n", + " 262A 1.101026 263A 1.122324 264A 1.136525 \n", + " 265A 1.139143 266A 1.149726 267A 1.160012 \n", + " 268A 1.162904 269A 1.166015 270A 1.182386 \n", + " 271A 1.183526 272A 1.215002 273A 1.229313 \n", + " 274A 1.230773 275A 1.241480 276A 1.258710 \n", + " 277A 1.263751 278A 1.271962 279A 1.283939 \n", + " 280A 1.289343 281A 1.304763 282A 1.309297 \n", + " 283A 1.319321 284A 1.330499 285A 1.331438 \n", + " 286A 1.349220 287A 1.356050 288A 1.374854 \n", + " 289A 1.387085 290A 1.391002 291A 1.399675 \n", + " 292A 1.410985 293A 1.418857 294A 1.425373 \n", + " 295A 1.439925 296A 1.440989 297A 1.449000 \n", + " 298A 1.459765 299A 1.474935 300A 1.480026 \n", + " 301A 1.501022 302A 1.508527 303A 1.521505 \n", + " 304A 1.524741 305A 1.532688 306A 1.543933 \n", + " 307A 1.561896 308A 1.592561 309A 1.598566 \n", + " 310A 1.603245 311A 1.615422 312A 1.617787 \n", + " 313A 1.631001 314A 1.640554 315A 1.646175 \n", + " 316A 1.656417 317A 1.664284 318A 1.674617 \n", + " 319A 1.681801 320A 1.692029 321A 1.696537 \n", + " 322A 1.707056 323A 1.718027 324A 1.727940 \n", + " 325A 1.739301 326A 1.750851 327A 1.760851 \n", + " 328A 1.774016 329A 1.775254 330A 1.790451 \n", + " 331A 1.807366 332A 1.821139 333A 1.824662 \n", + " 334A 1.829768 335A 1.855427 336A 1.864018 \n", + " 337A 1.865683 338A 1.879099 339A 1.896696 \n", + " 340A 1.913929 341A 1.925531 342A 1.956001 \n", + " 343A 1.972769 344A 1.983773 345A 1.997428 \n", + " 346A 2.010940 347A 2.018666 348A 2.066360 \n", + " 349A 2.074751 350A 2.078289 351A 2.099768 \n", + " 352A 2.133125 353A 2.134269 354A 2.155412 \n", + " 355A 2.181007 356A 2.188744 357A 2.205960 \n", + " 358A 2.217055 359A 2.235919 360A 2.248931 \n", + " 361A 2.255696 362A 2.288024 363A 2.295086 \n", + " 364A 2.311728 365A 2.329732 366A 2.357810 \n", + " 367A 2.373675 368A 2.378369 369A 2.392248 \n", + " 370A 2.431900 371A 2.445764 372A 2.468750 \n", + " 373A 2.488388 374A 2.496334 375A 2.544421 \n", + " 376A 2.557744 377A 2.574206 378A 2.607847 \n", + " 379A 2.624542 380A 2.638658 381A 2.657425 \n", + " 382A 2.665122 383A 2.680708 384A 2.698296 \n", + " 385A 2.750820 386A 2.773836 387A 2.774386 \n", + " 388A 2.783359 389A 2.798764 390A 2.808386 \n", + " 391A 2.852758 392A 2.858589 393A 2.883820 \n", + " 394A 2.901339 395A 2.911607 396A 2.915962 \n", + " 397A 2.928507 398A 2.941461 399A 2.949284 \n", + " 400A 2.953340 401A 2.973916 402A 2.980318 \n", + " 403A 2.988458 404A 2.996075 405A 3.008557 \n", + " 406A 3.020230 407A 3.025383 408A 3.049670 \n", + " 409A 3.060901 410A 3.065278 411A 3.072946 \n", + " 412A 3.093699 413A 3.104732 414A 3.111506 \n", + " 415A 3.113915 416A 3.126418 417A 3.134532 \n", + " 418A 3.137032 419A 3.144102 420A 3.159938 \n", + " 421A 3.166479 422A 3.180609 423A 3.190061 \n", + " 424A 3.192817 425A 3.198308 426A 3.209906 \n", + " 427A 3.218541 428A 3.222246 429A 3.233178 \n", + " 430A 3.238633 431A 3.248212 432A 3.268079 \n", + " 433A 3.278374 434A 3.279882 435A 3.295615 \n", + " 436A 3.296619 437A 3.307146 438A 3.311313 \n", + " 439A 3.322581 440A 3.338691 441A 3.344944 \n", + " 442A 3.361069 443A 3.368011 444A 3.372494 \n", + " 445A 3.382996 446A 3.398675 447A 3.404058 \n", + " 448A 3.415491 449A 3.430700 450A 3.435896 \n", + " 451A 3.452766 452A 3.459622 453A 3.468652 \n", + " 454A 3.488730 455A 3.491141 456A 3.500081 \n", + " 457A 3.504074 458A 3.512882 459A 3.520572 \n", + " 460A 3.531761 461A 3.542238 462A 3.555006 \n", + " 463A 3.557465 464A 3.577827 465A 3.586127 \n", + " 466A 3.595239 467A 3.609461 468A 3.618285 \n", + " 469A 3.630390 470A 3.637331 471A 3.650208 \n", + " 472A 3.665079 473A 3.680577 474A 3.696985 \n", + " 475A 3.711217 476A 3.722144 477A 3.731353 \n", + " 478A 3.743793 479A 3.758874 480A 3.770704 \n", + " 481A 3.778571 482A 3.796254 483A 3.803366 \n", + " 484A 3.831834 485A 3.843235 486A 3.847551 \n", + " 487A 3.868366 488A 3.879759 489A 3.890147 \n", + " 490A 3.902512 491A 3.916463 492A 3.922302 \n", + " 493A 3.939538 494A 3.963626 495A 3.973749 \n", + " 496A 3.986909 497A 4.001641 498A 4.007646 \n", + " 499A 4.022891 500A 4.035056 501A 4.043166 \n", + " 502A 4.054354 503A 4.077278 504A 4.101561 \n", + " 505A 4.112218 506A 4.132434 507A 4.155541 \n", + " 508A 4.170168 509A 4.175194 510A 4.186893 \n", + " 511A 4.201471 512A 4.218815 513A 4.231127 \n", + " 514A 4.241915 515A 4.248249 516A 4.260409 \n", + " 517A 4.268961 518A 4.288027 519A 4.307552 \n", + " 520A 4.316902 521A 4.321180 522A 4.323700 \n", + " 523A 4.333554 524A 4.350721 525A 4.353307 \n", + " 526A 4.365200 527A 4.374075 528A 4.408665 \n", + " 529A 4.429200 530A 4.444812 531A 4.476830 \n", + " 532A 4.484727 533A 4.491102 534A 4.512220 \n", + " 535A 4.530314 536A 4.560474 537A 4.578626 \n", + " 538A 4.606760 539A 4.617673 540A 4.637344 \n", + " 541A 4.676071 542A 4.687530 543A 4.694795 \n", + " 544A 4.713874 545A 4.725699 546A 4.766858 \n", + " 547A 4.775351 548A 4.786041 549A 4.815121 \n", + " 550A 4.845161 551A 4.870777 552A 4.893968 \n", + " 553A 4.913187 554A 4.916497 555A 4.936397 \n", + " 556A 4.946477 557A 4.985434 558A 5.037324 \n", + " 559A 5.042483 560A 5.073148 561A 5.092939 \n", + " 562A 5.101107 563A 5.133373 564A 5.144221 \n", + " 565A 5.147711 566A 5.187820 567A 5.205304 \n", + " 568A 5.216822 569A 5.241756 570A 5.249578 \n", + " 571A 5.276327 572A 5.279402 573A 5.293061 \n", + " 574A 5.312714 575A 5.361485 576A 5.366629 \n", + " 577A 5.390822 578A 5.470767 579A 5.480487 \n", + " 580A 5.495272 581A 5.521560 582A 5.575510 \n", + " 583A 5.584892 584A 5.607291 585A 5.624223 \n", + " 586A 5.651125 587A 5.654831 588A 5.708747 \n", + " 589A 5.725278 590A 5.738205 591A 5.787936 \n", + " 592A 5.817030 593A 5.829340 594A 5.877977 \n", + " 595A 5.926045 596A 6.007794 597A 6.040999 \n", + " 598A 6.156068 599A 6.297992 600A 6.502096 \n", + " 601A 6.537527 602A 6.677788 603A 6.866131 \n", + " 604A 6.942337 605A 7.191824 606A 7.242604 \n", + " 607A 22.901236 608A 23.133383 609A 23.207123 \n", + " 610A 23.338456 611A 23.407962 612A 23.456495 \n", + " 613A 23.670682 614A 23.749828 615A 23.803834 \n", + " 616A 24.059954 617A 34.622575 618A 34.833439 \n", + " 619A 35.062029 620A 43.235954 621A 44.396881 \n", + " 622A 118.285407 \n", + "\n", + " Final Occupation by Irrep:\n", + " A \n", + " DOCC [ 51 ]\n", + " NA [ 51 ]\n", + " NB [ 51 ]\n", + "\n", + " @DF-RKS Final Energy: -759.01980651370718\n", + "\n", + " => Energetics <=\n", + "\n", + " Nuclear Repulsion Energy = 791.3092644079001730\n", + " One-Electron Energy = -2714.1027650793084831\n", + " Two-Electron Energy = 1230.5779692414459987\n", + " DFT Exchange-Correlation Energy = -66.8042750837448835\n", + " Empirical Dispersion Energy = 0.0000000000000000\n", + " VV10 Nonlocal Energy = 0.0000000000000000\n", + " Total Energy = -759.0198065137071808\n", + "\n", + "Computation Completed\n", + "\n", + "\n", + "Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0]\n", + "\n", + "Properties computed using the PBE0 density matrix\n", + "\n", + "\n", + " Multipole Moments:\n", + "\n", + " ------------------------------------------------------------------------------------\n", + " Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.)\n", + " ------------------------------------------------------------------------------------\n", + "\n", + " L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye]\n", + " Dipole X : 68.3870768 -68.8509305 -0.4638537\n", + " Dipole Y : 128.4115638 -129.4617696 -1.0502058\n", + " Dipole Z : -139.2772427 137.9915978 -1.2856449\n", + " Magnitude : 1.7236517\n", + "\n", + " L = 2. Multiply by 1.3450342976 to convert [e a0^2] to [Debye ang]\n", + " Quadrupole XX : -632.4757776 563.6888563 -68.7869213\n", + " Quadrupole XY : -853.3964060 853.1020388 -0.2943671\n", + " Quadrupole XZ : 233.4920396 -236.6190269 -3.1269873\n", + " Quadrupole YY : -1650.4538131 1580.2351057 -70.2187074\n", + " Quadrupole YZ : 98.2221583 -102.1528317 -3.9306734\n", + " Quadrupole ZZ : -1136.7155834 1069.2521461 -67.4634373\n", + " Traceless XX : 507.4059471 -507.3698464 0.0361007\n", + " Traceless YY : -510.5720884 509.1764030 -1.3956854\n", + " Traceless ZZ : 3.1661413 -1.8065566 1.3595847\n", + "\n", + " ------------------------------------------------------------------------------------\n", + " Mulliken Charges: (a.u.)\n", + " Center Symbol Alpha Beta Spin Total\n", + " 1 H 0.50995 0.50995 0.00000 -0.01989\n", + " 2 C 2.92132 2.92132 0.00000 0.15736\n", + " 3 O 4.22493 4.22493 0.00000 -0.44987\n", + " 4 C 2.75343 2.75343 0.00000 0.49314\n", + " 5 C 3.08895 3.08895 0.00000 -0.17791\n", + " 6 H 0.53785 0.53785 0.00000 -0.07571\n", + " 7 C 2.86255 2.86255 0.00000 0.27491\n", + " 8 H 0.49226 0.49226 0.00000 0.01547\n", + " 9 C 2.55456 2.55456 0.00000 0.89088\n", + " 10 C 3.20574 3.20574 0.00000 -0.41147\n", + " 11 H 0.44457 0.44457 0.00000 0.11087\n", + " 12 C 3.04995 3.04995 0.00000 -0.09991\n", + " 13 H 0.51750 0.51750 0.00000 -0.03501\n", + " 14 H 0.47917 0.47917 0.00000 0.04166\n", + " 15 C 2.96148 2.96148 0.00000 0.07705\n", + " 16 H 0.48690 0.48690 0.00000 0.02620\n", + " 17 H 0.50641 0.50641 0.00000 -0.01282\n", + " 18 C 3.25581 3.25581 0.00000 -0.51161\n", + " 19 I 12.59681 12.59681 0.00000 -0.19362\n", + " 20 C 3.04061 3.04061 0.00000 -0.08122\n", + " 21 H 0.50924 0.50924 0.00000 -0.01849\n", + "\n", + " Total alpha = 51.00000, Total beta = 51.00000, Total charge = 0.00000\n", + "\n", + " Lowdin Charges: (a.u.)\n", + " Center Symbol Alpha Beta Spin Total\n", + " 1 H 0.48463 0.48463 0.00000 0.03075\n", + " 2 C 3.07937 3.07937 0.00000 -0.15874\n", + " 3 O 3.96734 3.96734 0.00000 0.06532\n", + " 4 C 3.07557 3.07557 0.00000 -0.15114\n", + " 5 C 2.96981 2.96981 0.00000 0.06038\n", + " 6 H 0.49306 0.49306 0.00000 0.01387\n", + " 7 C 2.96612 2.96612 0.00000 0.06776\n", + " 8 H 0.49519 0.49519 0.00000 0.00963\n", + " 9 C 3.10094 3.10094 0.00000 -0.20189\n", + " 10 C 3.09852 3.09852 0.00000 -0.19703\n", + " 11 H 0.48933 0.48933 0.00000 0.02134\n", + " 12 C 2.96810 2.96810 0.00000 0.06380\n", + " 13 H 0.49677 0.49677 0.00000 0.00646\n", + " 14 H 0.50080 0.50080 0.00000 -0.00159\n", + " 15 C 2.97043 2.97043 0.00000 0.05913\n", + " 16 H 0.49341 0.49341 0.00000 0.01318\n", + " 17 H 0.49824 0.49824 0.00000 0.00353\n", + " 18 C 3.28385 3.28385 0.00000 -0.56770\n", + " 19 I 12.06216 12.06216 0.00000 0.87568\n", + " 20 C 3.00774 3.00774 0.00000 -0.01547\n", + " 21 H 0.49863 0.49863 0.00000 0.00274\n", + "\n", + " Total alpha = 51.00000, Total beta = 51.00000, Total charge = 0.00000\n", + " ==> Computing MBIS Charges <==\n", + "\n", + " Electron Count from Grid (Expected Number): 101.99994 (102.00000)\n", + " Difference: -0.00006\n", + "\n", + " MBIS Charges: (a.u.)\n", + " Center Symbol Z Pop. Charge\n", + " 1 H 1 0.962301 0.037699\n", + " 2 C 6 5.601104 0.398896\n", + " 3 O 8 8.451022 -0.451022\n", + " 4 C 6 6.107607 -0.107607\n", + " 5 C 6 6.119903 -0.119903\n", + " 6 H 1 0.859119 0.140881\n", + " 7 C 6 6.187641 -0.187641\n", + " 8 H 1 0.844964 0.155036\n", + " 9 C 6 5.839709 0.160291\n", + " 10 C 6 6.181894 -0.181894\n", + " 11 H 1 0.827538 0.172462\n", + " 12 C 6 6.313297 -0.313297\n", + " 13 H 1 0.837965 0.162035\n", + " 14 H 1 0.842428 0.157572\n", + " 15 C 6 6.317119 -0.317119\n", + " 16 H 1 0.826730 0.173270\n", + " 17 H 1 0.832365 0.167635\n", + " 18 C 6 6.144147 -0.144147\n", + " 19 I 25 25.016964 -0.016964\n", + " 20 C 6 6.062096 -0.062096\n", + " 21 H 1 0.824024 0.175976\n", + "\n", + " MBIS Dipoles: [e a0]\n", + " Center Symbol Z X Y Z\n", + " 1 H 1 0.030451 0.033136 -0.055285\n", + " 2 C 6 0.007263 0.025478 0.074426\n", + " 3 O 8 0.001879 0.012790 0.050582\n", + " 4 C 6 -0.027875 -0.036982 0.015340\n", + " 5 C 6 -0.017491 -0.017538 0.021927\n", + " 6 H 1 0.020211 0.020038 -0.050478\n", + " 7 C 6 0.000478 0.012609 0.012432\n", + " 8 H 1 -0.013016 -0.021125 -0.049441\n", + " 9 C 6 -0.010161 -0.026459 -0.003227\n", + " 10 C 6 0.037988 -0.008234 -0.032022\n", + " 11 H 1 -0.051740 0.002319 0.018022\n", + " 12 C 6 0.012986 0.001591 0.049961\n", + " 13 H 1 -0.046247 -0.023794 -0.011744\n", + " 14 H 1 0.043420 0.007793 -0.027641\n", + " 15 C 6 -0.013446 0.025071 -0.041391\n", + " 16 H 1 0.051800 0.006089 0.007377\n", + " 17 H 1 -0.035104 -0.031073 0.025557\n", + " 18 C 6 -0.007106 -0.008697 0.004018\n", + " 19 I 25 0.016264 -0.010192 0.001999\n", + " 20 C 6 0.005166 0.001227 -0.036145\n", + " 21 H 1 0.011353 0.027540 0.054329\n", + "\n", + " MBIS Quadrupoles: [e a0^2]\n", + " Center Symbol Z XX XY XZ YY YZ ZZ\n", + " 1 H 1 -0.5981 0.0077 0.0084 -0.5893 0.0097 -0.6139\n", + " 2 C 6 -3.5694 -0.1716 0.0176 -3.7025 -0.0411 -3.7856\n", + " 3 O 8 -4.1611 -0.1252 0.0414 -4.2468 0.0100 -4.3216\n", + " 4 C 6 -4.3150 -0.1373 0.0512 -4.4095 0.0005 -4.5678\n", + " 5 C 6 -4.4541 -0.1466 -0.0009 -4.5786 -0.0499 -4.5836\n", + " 6 H 1 -0.4984 0.0037 0.0041 -0.4935 0.0084 -0.4866\n", + " 7 C 6 -4.5438 -0.1230 0.0540 -4.6353 0.0192 -4.6746\n", + " 8 H 1 -0.4717 0.0105 -0.0037 -0.4709 -0.0056 -0.4717\n", + " 9 C 6 -3.8685 -0.1408 0.0442 -3.9559 -0.0053 -4.1167\n", + " 10 C 6 -4.6422 -0.0069 0.0073 -4.7163 -0.0352 -4.7276\n", + " 11 H 1 -0.4548 0.0043 -0.0006 -0.4343 0.0030 -0.4574\n", + " 12 C 6 -4.8680 0.0117 -0.0158 -4.8744 -0.0146 -5.0026\n", + " 13 H 1 -0.4684 -0.0018 -0.0066 -0.4684 -0.0015 -0.4603\n", + " 14 H 1 -0.4725 0.0008 0.0069 -0.4728 0.0061 -0.4718\n", + " 15 C 6 -4.8917 0.0510 -0.0145 -4.9251 0.0309 -4.9765\n", + " 16 H 1 -0.4583 0.0029 -0.0002 -0.4457 -0.0040 -0.4482\n", + " 17 H 1 -0.4524 -0.0050 0.0045 -0.4635 -0.0004 -0.4579\n", + " 18 C 6 -4.5967 -0.1505 -0.0139 -4.7249 -0.0885 -4.7979\n", + " 19 I 25 -20.3093 0.1564 -0.5798 -20.3533 -0.5730 -19.3296\n", + " 20 C 6 -4.2526 -0.1730 0.0567 -4.3705 0.0181 -4.4274\n", + " 21 H 1 -0.4521 0.0008 -0.0032 -0.4523 -0.0031 -0.4452\n", + "\n", + " MBIS Octupoles: [e a0^3]\n", + " Center Symbol Z XXX XXY XXZ XYY XYZ XZZ YYY YYZ YZZ ZZZ\n", + " 1 H 1 0.0047 0.0131 0.0091 0.0150 -0.0065 -0.0024 0.0239 0.0033 -0.0039 0.0234\n", + " 2 C 6 -0.0697 0.0440 0.0466 0.0961 -0.0076 -0.0907 0.0311 0.0230 -0.1181 0.1468\n", + " 3 O 8 -0.1123 -0.0739 -0.0192 -0.0726 -0.0012 0.0797 -0.1905 0.0265 0.1149 -0.0069\n", + " 4 C 6 -0.1072 -0.0903 0.0077 -0.1348 -0.0392 0.0974 -0.2189 0.0290 0.1445 0.1150\n", + " 5 C 6 -0.1114 0.0352 0.1364 0.0551 0.0019 -0.1314 0.0291 0.0928 -0.2381 -0.0382\n", + " 6 H 1 -0.0050 -0.0014 -0.0056 0.0008 -0.0009 -0.0018 -0.0064 -0.0069 -0.0071 -0.0360\n", + " 7 C 6 -0.1214 -0.0449 0.0200 -0.1284 -0.0875 0.1442 -0.1085 0.0492 0.2131 0.0566\n", + " 8 H 1 -0.0173 -0.0041 -0.0076 -0.0058 -0.0053 -0.0003 -0.0057 -0.0087 0.0008 -0.0258\n", + " 9 C 6 -0.0298 0.0857 0.0251 0.1298 0.0253 -0.1098 0.1038 0.0022 -0.1752 -0.0963\n", + " 10 C 6 0.2080 -0.1085 -0.1215 -0.3439 0.0680 0.0321 0.0860 -0.0746 0.2056 -0.0626\n", + " 11 H 1 -0.0308 -0.0021 0.0038 -0.0198 0.0013 -0.0142 -0.0058 0.0007 0.0018 0.0002\n", + " 12 C 6 0.0652 0.0586 0.2242 0.0795 0.2135 -0.1466 -0.2128 -0.1492 -0.0151 -0.0553\n", + " 13 H 1 -0.0292 -0.0050 0.0091 -0.0073 0.0045 -0.0154 -0.0177 -0.0009 -0.0040 0.0171\n", + " 14 H 1 0.0351 0.0040 0.0046 0.0108 0.0044 0.0105 -0.0045 -0.0011 0.0044 0.0049\n", + " 15 C 6 -0.3251 0.0372 -0.1190 0.2635 -0.0345 0.1577 -0.2345 -0.1756 -0.0254 0.1528\n", + " 16 H 1 0.0249 0.0081 -0.0012 0.0135 -0.0003 0.0137 0.0179 -0.0049 0.0101 0.0040\n", + " 17 H 1 -0.0441 -0.0014 -0.0011 -0.0060 0.0012 -0.0102 -0.0144 -0.0023 -0.0040 0.0149\n", + " 18 C 6 0.1036 -0.0252 -0.1527 -0.0851 0.0103 0.1039 -0.0244 -0.1038 0.1851 -0.1237\n", + " 19 I 25 0.3128 -0.1248 0.5005 -0.3321 0.5225 -0.8896 0.1630 0.3913 -0.8265 2.2355\n", + " 20 C 6 0.0326 0.0591 -0.0184 0.1014 0.0214 -0.0970 0.1202 -0.0405 -0.1462 -0.1289\n", + " 21 H 1 0.0038 0.0052 0.0086 0.0027 -0.0034 0.0010 0.0121 0.0066 0.0053 0.0417\n", + "\n", + " MBIS Radial Moments:\n", + " Center Symbol Z [a0^2] [a0^3] [a0^4] \n", + " 1 H 1 1.801270 3.571135 8.613408\n", + " 2 C 6 11.057565 26.049735 75.087964\n", + " 3 O 8 12.729502 24.850100 59.068575\n", + " 4 C 6 13.292338 32.148671 94.362687\n", + " 5 C 6 13.616344 33.451831 99.859151\n", + " 6 H 1 1.478541 2.793694 6.388890\n", + " 7 C 6 13.853814 33.955535 100.932035\n", + " 8 H 1 1.414376 2.620940 5.854415\n", + " 9 C 6 11.941116 28.187115 80.749640\n", + " 10 C 6 14.086120 34.911696 104.859598\n", + " 11 H 1 1.346503 2.448961 5.358944\n", + " 12 C 6 14.744993 36.795383 111.272945\n", + " 13 H 1 1.397178 2.578597 5.727954\n", + " 14 H 1 1.417073 2.632265 5.892170\n", + " 15 C 6 14.793239 36.966376 111.858736\n", + " 16 H 1 1.352191 2.467108 5.417222\n", + " 17 H 1 1.373793 2.519798 5.560237\n", + " 18 C 6 14.119490 35.176414 106.129567\n", + " 19 I 25 59.992264 158.127441 540.118867\n", + " 20 C 6 13.050530 31.392367 91.498703\n", + " 21 H 1 1.349575 2.472245 5.460532\n", + "\n", + " MBIS Valence Widths: [a0]\n", + " Center Symbol Z Width\n", + " 1 H 1 0.396435\n", + " 2 C 6 0.484855\n", + " 3 O 8 0.395346\n", + " 4 C 6 0.501040\n", + " 5 C 6 0.506296\n", + " 6 H 1 0.380728\n", + " 7 C 6 0.507206\n", + " 8 H 1 0.376113\n", + " 9 C 6 0.489621\n", + " 10 C 6 0.511891\n", + " 11 H 1 0.371457\n", + " 12 C 6 0.516738\n", + " 13 H 1 0.375568\n", + " 14 H 1 0.376976\n", + " 15 C 6 0.517369\n", + " 16 H 1 0.372308\n", + " 17 H 1 0.373834\n", + " 18 C 6 0.515179\n", + " 19 I 25 0.720049\n", + " 20 C 6 0.499113\n", + " 21 H 1 0.372249\n", + "\n", + "\n", + " Mayer Bond Indices:\n", + "\n", + " Irrep: 1 Size: 21 x 21\n", + "\n", + " 1 2 3 4 5\n", + "\n", + " 1 0.00000000000000 1.05978968849024 -0.00609136013741 -0.12880497126917 0.05227847157174\n", + " 2 1.05978968849024 0.00000000000000 1.69473779027402 0.77095939287337 -0.02004094884566\n", + " 3 -0.00609136013741 1.69473779027402 0.00000000000000 0.03119208047555 0.04959315994295\n", + " 4 -0.12880497126917 0.77095939287337 0.03119208047555 0.00000000000000 0.84189311834342\n", + " 5 0.05227847157174 -0.02004094884566 0.04959315994295 0.84189311834342 0.00000000000000\n", + " 6 0.01953759238461 0.04250796969395 -0.00718562365014 -0.17081508663275 1.15300009251322\n", + " 7 0.00612983952352 0.01047255973346 0.00400990457098 -0.12227140183671 1.18297463001278\n", + " 8 0.00035652612770 0.00011731757329 0.00260583256545 0.00954509317448 -0.12089570135943\n", + " 9 -0.00211994726044 0.07627339003284 0.01324801996986 0.02260601592174 -0.02735093473823\n", + " 10 0.00159408060919 0.00763849039660 0.00318465457144 -0.00309120163032 -0.05481182260549\n", + " 11 0.00015160054947 -0.00288962682796 0.00128066446316 -0.00331042797052 0.00798876307083\n", + " 12 0.00001089960161 0.00117325390301 -0.00098410078460 -0.00025687328775 0.00437004789048\n", + " 13 0.00009137379109 0.00098747380116 -0.00018831707599 -0.00095642237919 -0.00311151111036\n", + " 14 -0.00000155552834 -0.00013409587316 0.00020154937322 -0.00112749282197 0.00119173578473\n", + " 15 0.00007694596876 -0.01100014483838 0.00232036584200 0.01181003440688 0.02523179521135\n", + " 16 -0.00004657472927 0.00045095040800 -0.00030697499358 -0.00357841266942 -0.00312509590120\n", + " 17 0.00005805936617 0.00043433660863 0.00007609778173 -0.00147272949883 0.00190222654029\n", + " 18 -0.00088990193659 -0.01837702023152 -0.01558869245696 0.00960358203816 0.00795017998354\n", + " 19 0.00089484484957 0.00016054998677 0.00009983974807 0.04893828215694 0.01935500587380\n", + " 20 0.00634241430791 -0.10747608202566 0.11391851895102 1.11294621126545 -0.05551461669591\n", + " 21 0.00024368257307 -0.00229659360745 0.04320483766010 -0.01312970694656 -0.00454659084078\n", + "\n", + " 6 7 8 9 10\n", + "\n", + " 1 0.01953759238461 0.00612983952352 0.00035652612770 -0.00211994726044 0.00159408060919\n", + " 2 0.04250796969395 0.01047255973346 0.00011731757329 0.07627339003284 0.00763849039660\n", + " 3 -0.00718562365014 0.00400990457098 0.00260583256545 0.01324801996986 0.00318465457144\n", + " 4 -0.17081508663275 -0.12227140183671 0.00954509317448 0.02260601592174 -0.00309120163032\n", + " 5 1.15300009251322 1.18297463001278 -0.12089570135943 -0.02735093473823 -0.05481182260549\n", + " 6 0.00000000000000 -0.07119954628212 -0.02581884556646 0.00848086461637 -0.00310999581493\n", + " 7 -0.07119954628212 0.00000000000000 1.08936951045520 0.81763950598009 -0.07564304195172\n", + " 8 -0.02581884556646 1.08936951045520 0.00000000000000 -0.07668540905720 0.00572921393332\n", + " 9 0.00848086461637 0.81763950598009 -0.07668540905720 0.00000000000000 0.29589521975138\n", + " 10 -0.00310999581493 -0.07564304195172 0.00572921393332 0.29589521975138 0.00000000000000\n", + " 11 0.00115523568223 0.02487327845997 0.00051102279338 -0.06142108834491 1.01297336587875\n", + " 12 -0.00036027506470 0.06512089721392 0.00685042904743 -0.09003564589708 0.95534140038497\n", + " 13 -0.00008457345735 0.00023275852992 -0.00034193710368 0.01227789081723 0.03862905230450\n", + " 14 0.00036790024247 0.00777510631621 -0.00364182367058 -0.01285386639449 0.00166663558556\n", + " 15 0.00238756051816 -0.04784072687691 -0.00647290267318 -0.04942646181549 0.91266669178546\n", + " 16 -0.00032637048571 0.01524151565469 0.00077516652802 0.03520377414124 -0.05709493534347\n", + " 17 0.00032636159682 -0.00650124008974 -0.00066557698709 -0.00645879644603 0.03536802478683\n", + " 18 0.00155131274796 -0.24363792042814 0.02305595826312 0.81706324720340 -0.18495759055850\n", + " 19 0.00138522633224 0.00287917566183 0.00360518958441 -0.33276876420296 0.19556419156414\n", + " 20 0.01741588654347 -0.00280698491376 0.00104619093000 0.38795144933558 -0.01339899986417\n", + " 21 0.00244134987059 0.00076681544555 -0.00016082807720 0.03726185621348 -0.00992438728980\n", + "\n", + " 11 12 13 14 15\n", + "\n", + " 1 0.00015160054947 0.00001089960161 0.00009137379109 -0.00000155552834 0.00007694596876\n", + " 2 -0.00288962682796 0.00117325390301 0.00098747380116 -0.00013409587316 -0.01100014483838\n", + " 3 0.00128066446316 -0.00098410078460 -0.00018831707599 0.00020154937322 0.00232036584200\n", + " 4 -0.00331042797052 -0.00025687328775 -0.00095642237919 -0.00112749282197 0.01181003440688\n", + " 5 0.00798876307083 0.00437004789048 -0.00311151111036 0.00119173578473 0.02523179521135\n", + " 6 0.00115523568223 -0.00036027506470 -0.00008457345735 0.00036790024247 0.00238756051816\n", + " 7 0.02487327845997 0.06512089721392 0.00023275852992 0.00777510631621 -0.04784072687691\n", + " 8 0.00051102279338 0.00685042904743 -0.00034193710368 -0.00364182367058 -0.00647290267318\n", + " 9 -0.06142108834491 -0.09003564589708 0.01227789081723 -0.01285386639449 -0.04942646181549\n", + " 10 1.01297336587875 0.95534140038497 0.03862905230450 0.00166663558556 0.91266669178546\n", + " 11 0.00000000000000 -0.02632537373011 -0.00353886032192 -0.00060883236359 -0.00339310797604\n", + " 12 -0.02632537373011 0.00000000000000 1.01729382587825 1.00666276167681 1.16490944068784\n", + " 13 -0.00353886032192 1.01729382587825 0.00000000000000 0.00473611784770 0.01874362576938\n", + " 14 -0.00060883236359 1.00666276167681 0.00473611784770 0.00000000000000 -0.00112053530787\n", + " 15 -0.00339310797604 1.16490944068784 0.01874362576938 -0.00112053530787 0.00000000000000\n", + " 16 -0.00082426426810 0.01137750737390 0.00383699047564 -0.00625657371689 1.04951503370818\n", + " 17 0.00070708058848 0.03779108729616 -0.00590382869464 0.00382487389561 0.97937676604913\n", + " 18 -0.01869143141492 -0.00709509983947 -0.00449090710244 0.00201004989268 0.04665729768752\n", + " 19 -0.02949214607193 0.00715954881865 -0.00030489098373 0.00075709237302 -0.01198931972608\n", + " 20 0.00059385139970 0.01019139660379 -0.00246847163048 0.00067232456861 0.00358831625458\n", + " 21 0.00196919358322 -0.00241473905066 0.00022217168079 -0.00005958345827 0.00425393938824\n", + "\n", + " 16 17 18 19 20\n", + "\n", + " 1 -0.00004657472927 0.00005805936617 -0.00088990193659 0.00089484484957 0.00634241430791\n", + " 2 0.00045095040800 0.00043433660863 -0.01837702023152 0.00016054998677 -0.10747608202566\n", + " 3 -0.00030697499358 0.00007609778173 -0.01558869245696 0.00009983974807 0.11391851895102\n", + " 4 -0.00357841266942 -0.00147272949883 0.00960358203816 0.04893828215694 1.11294621126545\n", + " 5 -0.00312509590120 0.00190222654029 0.00795017998354 0.01935500587380 -0.05551461669591\n", + " 6 -0.00032637048571 0.00032636159682 0.00155131274796 0.00138522633224 0.01741588654347\n", + " 7 0.01524151565469 -0.00650124008974 -0.24363792042814 0.00287917566183 -0.00280698491376\n", + " 8 0.00077516652802 -0.00066557698709 0.02305595826312 0.00360518958441 0.00104619093000\n", + " 9 0.03520377414124 -0.00645879644603 0.81706324720340 -0.33276876420296 0.38795144933558\n", + " 10 -0.05709493534347 0.03536802478683 -0.18495759055850 0.19556419156414 -0.01339899986417\n", + " 11 -0.00082426426810 0.00070708058848 -0.01869143141492 -0.02949214607193 0.00059385139970\n", + " 12 0.01137750737390 0.03779108729616 -0.00709509983947 0.00715954881865 0.01019139660379\n", + " 13 0.00383699047564 -0.00590382869464 -0.00449090710244 -0.00030489098373 -0.00246847163048\n", + " 14 -0.00625657371689 0.00382487389561 0.00201004989268 0.00075709237302 0.00067232456861\n", + " 15 1.04951503370818 0.97937676604913 0.04665729768752 -0.01198931972608 0.00358831625458\n", + " 16 0.00000000000000 0.00801799247757 -0.03535593346828 -0.00215633283009 0.00695993006336\n", + " 17 0.00801799247757 0.00000000000000 0.01032678428944 0.00482207173948 -0.00467026009830\n", + " 18 -0.03535593346828 0.01032678428944 0.00000000000000 1.14383662276257 1.35059233169435\n", + " 19 -0.00215633283009 0.00482207173948 1.14383662276257 0.00000000000000 0.02615796170153\n", + " 20 0.00695993006336 -0.00467026009830 1.35059233169435 0.02615796170153 0.00000000000000\n", + " 21 -0.00007957760565 0.00003409400040 -0.19038918558331 0.03220784385430 1.06129728307273\n", + "\n", + " 21\n", + "\n", + " 1 0.00024368257307\n", + " 2 -0.00229659360745\n", + " 3 0.04320483766010\n", + " 4 -0.01312970694656\n", + " 5 -0.00454659084078\n", + " 6 0.00244134987059\n", + " 7 0.00076681544555\n", + " 8 -0.00016082807720\n", + " 9 0.03726185621348\n", + " 10 -0.00992438728980\n", + " 11 0.00196919358322\n", + " 12 -0.00241473905066\n", + " 13 0.00022217168079\n", + " 14 -0.00005958345827\n", + " 15 0.00425393938824\n", + " 16 -0.00007957760565\n", + " 17 0.00003409400040\n", + " 18 -0.19038918558331\n", + " 19 0.03220784385430\n", + " 20 1.06129728307273\n", + " 21 0.00000000000000\n", + "\n", + "\n", + "\n", + " Atomic Valences: \n", + "\n", + " # #\n", + " Irrep: 1\n", + " 1: 1.009601708853421\n", + " 2: 3.503488651525549\n", + " 3: 1.929328247090867\n", + " 4: 2.410679083712808\n", + " 5: 3.058332004642083\n", + " 6: 0.971657035787914\n", + " 7: 2.657584635179012\n", + " 8: 0.908884426480977\n", + " 9: 1.864780319826381\n", + " 10: 3.064219046493740\n", + " 11: 0.901708897179192\n", + " 12: 4.160780388722467\n", + " 13: 1.075661561035879\n", + " 14: 1.004061788421476\n", + " 15: 4.090294614063523\n", + " 16: 1.022227814818927\n", + " 17: 1.057393425202136\n", + " 18: 2.693173683542629\n", + " 19: 1.111111993192550\n", + " 20: 3.913338651463791\n", + " 21: 0.960901874882775\n", + "\n", + "\n", + "\n", + " Wiberg Bond Indices using Orthogonal Lowdin Orbitals:\n", + "\n", + " Irrep: 1 Size: 21 x 21\n", + "\n", + " 1 2 3 4 5\n", + "\n", + " 1 0.00000000000000 0.81638592015340 0.27608657210837 0.17676445037867 0.05671786074920\n", + " 2 0.81638592015340 0.00000000000000 2.82688543284338 1.13415847492031 0.28483842649612\n", + " 3 0.27608657210837 2.82688543284338 0.00000000000000 0.36685917361548 0.05649228427612\n", + " 4 0.17676445037867 1.13415847492031 0.36685917361548 0.00000000000000 1.36923273239898\n", + " 5 0.05671786074920 0.28483842649612 0.05649228427612 1.36923273239898 0.00000000000000\n", + " 6 0.02316166400160 0.05365824368764 0.00875991754222 0.20060846982143 0.83256482311609\n", + " 7 0.00452638022223 0.03756525006473 0.01216978028710 0.33980345836453 1.44206881346644\n", + " 8 0.00038404429500 0.00221269433211 0.00090328766632 0.02459616127312 0.20889623266186\n", + " 9 0.00117327937491 0.01920427417317 0.01575102221339 0.14778889872144 0.33174835088709\n", + " 10 0.00021427689657 0.00327328665793 0.00335067547527 0.01505729086449 0.03219005531100\n", + " 11 0.00004737101415 0.00075093232268 0.00068281661302 0.00249574106837 0.00269570411575\n", + " 12 0.00004865916137 0.00046914490152 0.00039324338606 0.00204594832094 0.00713459541794\n", + " 13 0.00000530502034 0.00007053353366 0.00006719632810 0.00023757455110 0.00028789551814\n", + " 14 0.00001762869452 0.00016001080190 0.00012217842940 0.00073577869237 0.00377964276638\n", + " 15 0.00009296615889 0.00166847186918 0.00159626004222 0.00502139562112 0.00529457098019\n", + " 16 0.00001241168618 0.00016575624929 0.00016269590863 0.00054908291686 0.00067260998473\n", + " 17 0.00001458923050 0.00019805062047 0.00018797837751 0.00058198062283 0.00068409506886\n", + " 18 0.00275253015356 0.03705653872984 0.01503635759322 0.34097744168947 0.15343134381687\n", + " 19 0.00167735579238 0.00723974432049 0.00444523337275 0.03950338568173 0.02398154304713\n", + " 20 0.01917672545056 0.26349125712848 0.11448989183010 1.33330523379867 0.31466359693994\n", + " 21 0.00254317127147 0.04772961014678 0.05114450516680 0.19094890862028 0.02252994134221\n", + "\n", + " 6 7 8 9 10\n", + "\n", + " 1 0.02316166400160 0.00452638022223 0.00038404429500 0.00117327937491 0.00021427689657\n", + " 2 0.05365824368764 0.03756525006473 0.00221269433211 0.01920427417317 0.00327328665793\n", + " 3 0.00875991754222 0.01216978028710 0.00090328766632 0.01575102221339 0.00335067547527\n", + " 4 0.20060846982143 0.33980345836453 0.02459616127312 0.14778889872144 0.01505729086449\n", + " 5 0.83256482311609 1.44206881346644 0.20889623266186 0.33174835088709 0.03219005531100\n", + " 6 0.00000000000000 0.21056810214048 0.02919262290272 0.02339634706240 0.00202812307929\n", + " 7 0.21056810214048 0.00000000000000 0.81916885687453 1.34741836819941 0.23965755692342\n", + " 8 0.02919262290272 0.81916885687453 0.00000000000000 0.19656016573525 0.04297633838194\n", + " 9 0.02339634706240 1.34741836819941 0.19656016573525 0.00000000000000 1.08761795612354\n", + " 10 0.00202812307929 0.23965755692342 0.04297633838194 1.08761795612354 0.00000000000000\n", + " 11 0.00022494824424 0.01952030657600 0.00241642325192 0.16293954266821 0.78481539529750\n", + " 12 0.00061927907297 0.07131582144834 0.03837568209702 0.19203290062482 1.18823367162056\n", + " 13 0.00002783864107 0.00429608923301 0.00268405130003 0.01496163302666 0.16699650053576\n", + " 14 0.00035874312803 0.03403854987162 0.02640896462052 0.02982573802643 0.16027560447353\n", + " 15 0.00033171130285 0.03410425047943 0.00757231099655 0.19923938314464 1.16894490497159\n", + " 16 0.00003995629824 0.00492766802903 0.00104607972226 0.03357072398818 0.16119530138091\n", + " 17 0.00005451245977 0.00289867794776 0.00075065563516 0.01576786788869 0.16439019748153\n", + " 18 0.00992472712805 0.31888296163699 0.02242337632665 1.38533953270913 0.25943232507095\n", + " 19 0.00378166324282 0.03706022459980 0.00578204185075 0.26334254521228 0.16708405827498\n", + " 20 0.02291878022039 0.15610309923709 0.01023124200898 0.33331857739570 0.03227911354599\n", + " 21 0.00194265619669 0.00999114322179 0.00076411673251 0.02332348344380 0.00221593755014\n", + "\n", + " 11 12 13 14 15\n", + "\n", + " 1 0.00004737101415 0.00004865916137 0.00000530502034 0.00001762869452 0.00009296615889\n", + " 2 0.00075093232268 0.00046914490152 0.00007053353366 0.00016001080190 0.00166847186918\n", + " 3 0.00068281661302 0.00039324338606 0.00006719632810 0.00012217842940 0.00159626004222\n", + " 4 0.00249574106837 0.00204594832094 0.00023757455110 0.00073577869237 0.00502139562112\n", + " 5 0.00269570411575 0.00713459541794 0.00028789551814 0.00377964276638 0.00529457098019\n", + " 6 0.00022494824424 0.00061927907297 0.00002783864107 0.00035874312803 0.00033171130285\n", + " 7 0.01952030657600 0.07131582144834 0.00429608923301 0.03403854987162 0.03410425047943\n", + " 8 0.00241642325192 0.03837568209702 0.00268405130003 0.02640896462052 0.00757231099655\n", + " 9 0.16293954266821 0.19203290062482 0.01496163302666 0.02982573802643 0.19923938314464\n", + " 10 0.78481539529750 1.18823367162056 0.16699650053576 0.16027560447353 1.16894490497159\n", + " 11 0.00000000000000 0.15123131939257 0.02161579021418 0.01003641914588 0.15154174329386\n", + " 12 0.15123131939257 0.00000000000000 0.86709694990519 0.84705450018089 1.22949696676615\n", + " 13 0.02161579021418 0.86709694990519 0.00000000000000 0.14532669569163 0.16799089488204\n", + " 14 0.01003641914588 0.84705450018089 0.14532669569163 0.00000000000000 0.16507649870607\n", + " 15 0.15154174329386 1.22949696676615 0.16799089488204 0.16507649870607 0.00000000000000\n", + " 16 0.01034294567850 0.16507417012825 0.01095738457216 0.02111578280573 0.85220040103988\n", + " 17 0.02205968251108 0.16666056739323 0.02078410283132 0.01103896919567 0.86443147232984\n", + " 18 0.03742430142507 0.02379420481306 0.00254504519494 0.00287889475661 0.04571105676854\n", + " 19 0.06293282734370 0.01501341695895 0.00266364970028 0.00347325741402 0.07955187110736\n", + " 20 0.00369421107522 0.00355856269287 0.00059086071988 0.00069437348548 0.00581075307888\n", + " 21 0.00032954678877 0.00051076799499 0.00008941240472 0.00008930892442 0.00044457074325\n", + "\n", + " 16 17 18 19 20\n", + "\n", + " 1 0.00001241168618 0.00001458923050 0.00275253015356 0.00167735579238 0.01917672545056\n", + " 2 0.00016575624929 0.00019805062047 0.03705653872984 0.00723974432049 0.26349125712848\n", + " 3 0.00016269590863 0.00018797837751 0.01503635759322 0.00444523337275 0.11448989183010\n", + " 4 0.00054908291686 0.00058198062283 0.34097744168947 0.03950338568173 1.33330523379867\n", + " 5 0.00067260998473 0.00068409506886 0.15343134381687 0.02398154304713 0.31466359693994\n", + " 6 0.00003995629824 0.00005451245977 0.00992472712805 0.00378166324282 0.02291878022039\n", + " 7 0.00492766802903 0.00289867794776 0.31888296163699 0.03706022459980 0.15610309923709\n", + " 8 0.00104607972226 0.00075065563516 0.02242337632665 0.00578204185075 0.01023124200898\n", + " 9 0.03357072398818 0.01576786788869 1.38533953270913 0.26334254521228 0.33331857739570\n", + " 10 0.16119530138091 0.16439019748153 0.25943232507095 0.16708405827498 0.03227911354599\n", + " 11 0.01034294567850 0.02205968251108 0.03742430142507 0.06293282734370 0.00369421107522\n", + " 12 0.16507417012825 0.16666056739323 0.02379420481306 0.01501341695895 0.00355856269287\n", + " 13 0.01095738457216 0.02078410283132 0.00254504519494 0.00266364970028 0.00059086071988\n", + " 14 0.02111578280573 0.01103896919567 0.00287889475661 0.00347325741402 0.00069437348548\n", + " 15 0.85220040103988 0.86443147232984 0.04571105676854 0.07955187110736 0.00581075307888\n", + " 16 0.00000000000000 0.14421833234121 0.00744980456978 0.01340065253568 0.00079463278762\n", + " 17 0.14421833234121 0.00000000000000 0.00379651419623 0.01695028919322 0.00053987043511\n", + " 18 0.00744980456978 0.00379651419623 0.00000000000000 1.77807939483418 1.52467801010325\n", + " 19 0.01340065253568 0.01695028919322 1.77807939483418 0.00000000000000 0.33074462708328\n", + " 20 0.00079463278762 0.00053987043511 1.52467801010325 0.33074462708328 0.00000000000000\n", + " 21 0.00007064059648 0.00006388493241 0.21596722988980 0.07388160312249 0.81464887870094\n", + "\n", + " 21\n", + "\n", + " 1 0.00254317127147\n", + " 2 0.04772961014678\n", + " 3 0.05114450516680\n", + " 4 0.19094890862028\n", + " 5 0.02252994134221\n", + " 6 0.00194265619669\n", + " 7 0.00999114322179\n", + " 8 0.00076411673251\n", + " 9 0.02332348344380\n", + " 10 0.00221593755014\n", + " 11 0.00032954678877\n", + " 12 0.00051076799499\n", + " 13 0.00008941240472\n", + " 14 0.00008930892442\n", + " 15 0.00044457074325\n", + " 16 0.00007064059648\n", + " 17 0.00006388493241\n", + " 18 0.21596722988980\n", + " 19 0.07388160312249\n", + " 20 0.81464887870094\n", + " 21 0.00000000000000\n", + "\n", + "\n", + "\n", + " Atomic Valences: \n", + "\n", + " # #\n", + " Irrep: 1\n", + " 1: 1.381803161813863\n", + " 2: 5.537182053953104\n", + " 3: 3.755586503075474\n", + " 4: 5.691271581942190\n", + " 5: 5.149905118361045\n", + " 6: 1.424163129288990\n", + " 7: 5.146085358823741\n", + " 8: 1.443345348665206\n", + " 9: 5.824320590619148\n", + " 10: 5.682228569916893\n", + " 11: 1.447797968040658\n", + " 12: 4.970160372277702\n", + " 13: 1.429295403804207\n", + " 14: 1.462507539811075\n", + " 15: 4.986122454282529\n", + " 16: 1.427967033219628\n", + " 17: 1.436072290692417\n", + " 18: 6.187581591406184\n", + " 19: 2.930589384688245\n", + " 20: 5.285732297718434\n", + " 21: 1.459229317790744\n", + "\n", + "\n", + "\n", + " ---------------------------------------------------------\n", + " CPSCF Linear Response Solver \n", + " by Marvin Lechner and Daniel G. A. Smith \n", + " ---------------------------------------------------------\n", + "\n", + " ==> Requested Responses <==\n", + "\n", + " Dipole polarizabilities\n", + "\n", + " ==> Coupled-Perturbed RKS Solver <==\n", + "\n", + " Maxiter = 100\n", + " Convergence = 1.000E-06\n", + " Number of equations = 3\n", + " -----------------------------------------------------\n", + " Iter Residual RMS Max RMS Remain Time [s]\n", + " -----------------------------------------------------\n", + " Guess 2.963e+00 3.056e+00 3 31\n", + " 1 1.245e+00 1.359e+00 3 63\n", + " 2 4.629e-01 4.785e-01 3 95\n", + " 3 1.769e-01 1.861e-01 3 126\n", + " 4 6.233e-02 7.146e-02 3 158\n", + " 5 1.990e-02 2.126e-02 3 189\n", + " 6 7.301e-03 7.925e-03 3 221\n", + " 7 2.118e-03 2.160e-03 3 252\n", + " 8 8.651e-04 9.547e-04 3 284\n", + " 9 3.460e-04 3.639e-04 3 315\n", + " 10 1.191e-04 1.320e-04 3 347\n", + " 11 4.288e-05 4.480e-05 3 378\n", + " 12 1.181e-05 1.309e-05 3 410\n", + " 13 4.176e-06 4.923e-06 3 441\n", + " 14 1.284e-06 1.578e-06 2 473\n", + " 15 6.287e-07 5.691e-07 0 495\n", + " -----------------------------------------------------\n", + "\n", + " Solver has converged.\n", + "\n", + "\n", + " ==> Response Properties <==\n", + "\n", + " => Dipole polarizabilities <=\n", + "\n", + " X Y Z \n", + " ----- ---------- ---------- ----------\n", + " X 129.65907 47.54638 -12.65909\n", + " Y 47.54639 179.40328 0.42320\n", + " Z -12.65909 0.42320 174.24264\n", + "\n", + "*** tstop() called on openff-qca-qm-arm-pyddx-5b4d7c4d7-8wbvm at Wed Sep 25 01:51:12 2024\n", + "Module time:\n", + "\tuser time = 2513.07 seconds = 41.88 minutes\n", + "\tsystem time = 9.96 seconds = 0.17 minutes\n", + "\ttotal time = 637 seconds = 10.62 minutes\n", + "Total time:\n", + "\tuser time = 2513.07 seconds = 41.88 minutes\n", + "\tsystem time = 9.96 seconds = 0.17 minutes\n", + "\ttotal time = 637 seconds = 10.62 minutes\n", + "\n", + " Psi4 stopped on: Wednesday, 25 September 2024 01:51AM\n", + " Psi4 wall time for execution: 0:10:37.40\n", + "\n", + "*** Psi4 exiting successfully. Buy a developer a beer!\n", + "\n" + ] + } + ], + "source": [ + "print(dataset_qcp.get_record(mbis_err_i[3][0],'pbe0/def2-TZVPPD').stdout)" + ] + }, + { + "cell_type": "code", + "execution_count": 21, + "id": "f32b852d-b6df-479e-9a4a-9885bce2e51b", + "metadata": { + "execution": { + "iopub.execute_input": "2024-10-21T18:11:01.395459Z", + "iopub.status.busy": "2024-10-21T18:11:01.394891Z", + "iopub.status.idle": "2024-10-21T18:11:01.398451Z", + "shell.execute_reply": "2024-10-21T18:11:01.397863Z", + "shell.execute_reply.started": "2024-10-21T18:11:01.395441Z" + } + }, + "outputs": [], + "source": [ + "adiis_err_i = [entry for entry in adiis_err if 'I' in entry[0]]" + ] + }, + { + "cell_type": "code", + "execution_count": 22, + "id": "09eae667-5fde-4dc5-a5de-0fb79d942e39", + "metadata": { + "execution": { + "iopub.execute_input": "2024-10-21T18:11:01.597855Z", + "iopub.status.busy": "2024-10-21T18:11:01.597533Z", + "iopub.status.idle": "2024-10-21T18:11:01.601535Z", + "shell.execute_reply": "2024-10-21T18:11:01.601025Z", + "shell.execute_reply.started": "2024-10-21T18:11:01.597832Z" + } + }, + "outputs": [ + { + "data": { + "text/plain": [ + "[('C1COC(C1I)CO', 'pbe0/def2-TZVPPD/ddx-water')]" + ] + }, + "execution_count": 22, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "adiis_err_i" + ] + }, + { + "cell_type": "code", + "execution_count": 34, + "id": "92205c14-74fd-48cd-ab94-e3a85e50ccba", + "metadata": { + "execution": { + "iopub.execute_input": "2024-10-17T00:35:34.552565Z", + "iopub.status.busy": "2024-10-17T00:35:34.545703Z", + "iopub.status.idle": "2024-10-17T00:35:34.983447Z", + "shell.execute_reply": "2024-10-17T00:35:34.983009Z", + "shell.execute_reply.started": "2024-10-17T00:35:34.552495Z" + }, + "scrolled": true + }, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "QCEngine Unknown Error: \n", + " -----------------------------------------------------------------------\n", + " Psi4: An Open-Source Ab Initio Electronic Structure Package\n", + " Psi4 1.9.1 release\n", + "\n", + " Git: Rev {} zzzzzzz \n", + "\n", + "\n", + " D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish,\n", + " M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio,\n", + " A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer,\n", + " R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni,\n", + " J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein,\n", + " B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov,\n", + " K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King,\n", + " F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill,\n", + " J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002\n", + "\n", + " Additional Code Authors\n", + " E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger,\n", + " J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang,\n", + " P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide,\n", + " M. F. Herbst, and D. L. Poole\n", + "\n", + " Previous Authors, Complete List of Code Contributors,\n", + " and Citations for Specific Modules\n", + " https://github.com/psi4/psi4/blob/master/codemeta.json\n", + " https://github.com/psi4/psi4/graphs/contributors\n", + " http://psicode.org/psi4manual/master/introduction.html#citing-psifour\n", + "\n", + " -----------------------------------------------------------------------\n", + "\n", + "\n", + " Psi4 started on: Tuesday, 01 October 2024 06:05AM\n", + "\n", + " Process ID: 770\n", + " Host: openff-qca-qm-arm-pyddx-858499c97f-9mrbg\n", + " PSIDATADIR: /opt/conda/envs/qcfractal/share/psi4\n", + " Memory: 12.0 GiB\n", + " Threads: 6\n", + " \n", + " ==> Input QCSchema <==\n", + "\n", + "--------------------------------------------------------------------------\n", + "{'driver': 'properties',\n", + " 'extras': {},\n", + " 'id': '138468402',\n", + " 'keywords': {'ddx': True,\n", + " 'ddx_model': 'pcm',\n", + " 'ddx_radii_scaling': 1.1,\n", + " 'ddx_radii_set': 'uff',\n", + " 'ddx_solvent': 'water',\n", + " 'ddx_solvent_epsilon': 78.4,\n", + " 'dft_radial_points': 99,\n", + " 'dft_spherical_points': 590,\n", + " 'function_kwargs': {'properties': ['dipole', 'quadrupole', 'lowdin_charges', 'mulliken_charges',\n", + " 'mbis_charges', 'mayer_indices', 'wiberg_lowdin_indices',\n", + " 'dipole_polarizabilities']},\n", + " 'maxiter': 200},\n", + " 'model': {'basis': 'def2-tzvppd', 'method': 'pbe0'},\n", + " 'molecule': {'connectivity': [[0, 1, 1.0], [1, 2, 1.0], [2, 3, 1.0], [2, 4, 1.0], [2, 5, 1.0], [5, 6, 1.0],\n", + " [5, 7, 1.0], [5, 14, 1.0], [7, 8, 1.0], [8, 9, 1.0], [8, 10, 1.0], [8, 11, 1.0],\n", + " [11, 12, 1.0], [11, 13, 1.0], [11, 14, 1.0], [14, 15, 1.0], [14, 16, 1.0]],\n", + " 'extras': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:13][C:12]1([C:9]([O:8][C:6]([C:15]1([H:16])[I:17])([H:7])[C:3]([H:4])([H:5])[O:2][H:1])([H:10])[H:11])[H:14]'},\n", + " 'fix_com': True,\n", + " 'fix_orientation': True,\n", + " 'fix_symmetry': 'c1',\n", + " 'geometry': [3.19236596, 1.49287864, 6.5532949, 1.83352861, 1.38792726, 5.33086641, 2.58437383,\n", + " -0.28631849, 3.34738013, 4.1331767, 0.52134296, 2.22113341, 3.21084963, -2.12148015,\n", + " 4.08312347, 0.2715906, -0.74238868, 1.66918487, -1.23522162, -1.54188635, 2.83237758,\n", + " 0.95203607, -2.51645979, -0.2637391, 0.84487184, -1.33417274, -2.71156186, 2.47691677,\n", + " -1.97209494, -3.80671565, -0.88991567, -1.91909435, -3.68302504, 0.84921115, 1.51247002,\n", + " -2.20804884, 2.78717359, 2.19320544, -1.92613909, -0.00822205, 2.6195838, -3.72028579,\n", + " -0.54967595, 1.68417917, 0.31299933, -0.17961495, 3.37930153, 1.41210539, -4.68822569,\n", + " 1.77962716, -0.28128893],\n", + " 'id': 123357856,\n", + " 'identifiers': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:13][C:12]1([C:9]([O:8][C:6]([C:15]1([H:16])[I:17])([H:7])[C:3]([H:4])([H:5])[O:2][H:1])([H:10])[H:11])[H:14]',\n", + " 'molecular_formula': 'C5H9IO2',\n", + " 'molecule_hash': '9905fade431790e10899c8c9e3205ab591a3cd9f'},\n", + " 'molecular_charge': 0.0,\n", + " 'molecular_multiplicity': 1,\n", + " 'name': 'C5H9IO2',\n", + " 'provenance': {'creator': 'QCElemental',\n", + " 'routine': 'qcelemental.molparse.from_schema',\n", + " 'version': '0.28.0'},\n", + " 'schema_name': 'qcschema_molecule',\n", + " 'schema_version': 2,\n", + " 'symbols': ['H', 'O', 'C', 'H', 'H', 'C', 'H', 'O', 'C', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'I'],\n", + " 'validated': True},\n", + " 'protocols': {},\n", + " 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.28.0'},\n", + " 'schema_name': 'qcschema_input',\n", + " 'schema_version': 1}\n", + "--------------------------------------------------------------------------\n", + "\n", + "*** tstart() called on openff-qca-qm-arm-pyddx-858499c97f-9mrbg\n", + "*** at Tue Oct 1 06:05:54 2024\n", + "\n", + " PCM or DDX continuum solvation does not make use of molecular symmetry: further calculations in C1 point group.\n", + " => Libint2 <=\n", + "\n", + " Primary basis highest AM E, G, H: 6, 6, 3\n", + " Auxiliary basis highest AM E, G, H: 7, 7, 4\n", + " Onebody basis highest AM E, G, H: -, -, -\n", + " Solid Harmonics ordering: Gaussian\n", + " => Loading Basis Set <=\n", + "\n", + " Name: DEF2-TZVPPD\n", + " Role: ORBITAL\n", + " Keyword: BASIS\n", + " atoms 1, 4-5, 7, 10-11, 13-14, 16 entry H line 14 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvppd.gbs \n", + " atoms 2, 8 entry O line 218 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvppd.gbs \n", + " atoms 3, 6, 9, 12, 15 entry C line 144 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvppd.gbs \n", + " atoms 17 entry I line 2463 (ECP: line 3806) file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvppd.gbs \n", + "\n", + " !!! WARNING: ECP capability is in beta. Please check occupations closely. !!!\n", + "\n", + "\n", + " ---------------------------------------------------------\n", + " SCF\n", + " by Justin Turney, Rob Parrish, Andy Simmonett\n", + " and Daniel G. A. Smith\n", + " RKS Reference\n", + " 6 Threads, 12288 MiB Core\n", + " ---------------------------------------------------------\n", + "\n", + " ==> Geometry <==\n", + "\n", + " Molecular point group: c1\n", + " Full point group: C1\n", + "\n", + " Geometry (in Bohr), charge = 0, multiplicity = 1:\n", + "\n", + " Center X Y Z Mass \n", + " ------------ ----------------- ----------------- ----------------- -----------------\n", + " H 3.192365960000 1.492878640000 6.553294900000 1.007825032230\n", + " O 1.833528610000 1.387927260000 5.330866410000 15.994914619570\n", + " C 2.584373830000 -0.286318490000 3.347380130000 12.000000000000\n", + " H 4.133176700000 0.521342960000 2.221133410000 1.007825032230\n", + " H 3.210849630000 -2.121480150000 4.083123470000 1.007825032230\n", + " C 0.271590600000 -0.742388680000 1.669184870000 12.000000000000\n", + " H -1.235221620000 -1.541886350000 2.832377580000 1.007825032230\n", + " O 0.952036070000 -2.516459790000 -0.263739100000 15.994914619570\n", + " C 0.844871840000 -1.334172740000 -2.711561860000 12.000000000000\n", + " H 2.476916770000 -1.972094940000 -3.806715650000 1.007825032230\n", + " H -0.889915670000 -1.919094350000 -3.683025040000 1.007825032230\n", + " C 0.849211150000 1.512470020000 -2.208048840000 12.000000000000\n", + " H 2.787173590000 2.193205440000 -1.926139090000 1.007825032230\n", + " H -0.008222050000 2.619583800000 -3.720285790000 1.007825032230\n", + " C -0.549675950000 1.684179170000 0.312999330000 12.000000000000\n", + " H -0.179614950000 3.379301530000 1.412105390000 1.007825032230\n", + " I -4.688225690000 1.779627160000 -0.281288930000 126.904471900000\n", + "\n", + " Running in c1 symmetry.\n", + "\n", + " Rotational constants: A = 0.05467 B = 0.01639 C = 0.01372 [cm^-1]\n", + " Rotational constants: A = 1638.92275 B = 491.48605 C = 411.18827 [MHz]\n", + " Nuclear repulsion = 528.411696345389714\n", + "\n", + " Charge = 0\n", + " Multiplicity = 1\n", + " Electrons = 80\n", + " Nalpha = 40\n", + " Nbeta = 40\n", + "\n", + " ==> Algorithm <==\n", + "\n", + " SCF Algorithm Type is DF.\n", + " DIIS enabled.\n", + " MOM disabled.\n", + " Fractional occupation disabled.\n", + " Guess Type is SAD.\n", + " Energy threshold = 1.00e-06\n", + " Density threshold = 1.00e-06\n", + " Integral threshold = 1.00e-12\n", + "\n", + " ==> Primary Basis <==\n", + "\n", + " Basis Set: DEF2-TZVPPD\n", + " Blend: DEF2-TZVPPD\n", + " Number of shells: 175\n", + " Number of basis functions: 477\n", + " Number of Cartesian functions: 538\n", + " Spherical Harmonics?: true\n", + " Max angular momentum: 3\n", + "\n", + " Core potential: DEF2-TZVPPD\n", + " Number of shells: 4\n", + " Number of ECP primitives: 29\n", + " Number of ECP core electrons: 28\n", + " Max angular momentum: 3\n", + "\n", + " ==> DFT Potential <==\n", + "\n", + " => LibXC <=\n", + "\n", + " Version 6.2.2\n", + " S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) (10.1016/j.softx.2017.11.002)\n", + "\n", + " => Composite Functional: PBE0 <= \n", + "\n", + " PBE0 Hyb-GGA Exchange-Correlation Functional\n", + "\n", + " C. Adamo and V. Barone., J. Chem. Phys. 110, 6158 (1999) (10.1063/1.478522)\n", + " M. Ernzerhof and G. E. Scuseria., J. Chem. Phys. 110, 5029 (1999) (10.1063/1.478401)\n", + "\n", + " Deriv = 1\n", + " GGA = TRUE\n", + " Meta = FALSE\n", + "\n", + " Exchange Hybrid = TRUE\n", + " MP2 Hybrid = FALSE\n", + "\n", + " => Exchange Functionals <=\n", + "\n", + " 0.7500 Perdew, Burke & Ernzerhof\n", + "\n", + " => Exact (HF) Exchange <=\n", + "\n", + " 0.2500 HF \n", + "\n", + " => Correlation Functionals <=\n", + "\n", + " 1.0000 Perdew, Burke & Ernzerhof\n", + "\n", + " => LibXC Density Thresholds <==\n", + "\n", + " XC_HYB_GGA_XC_PBEH: 1.00E-15 \n", + "\n", + " => Molecular Quadrature <=\n", + "\n", + " Radial Scheme = TREUTLER\n", + " Pruning Scheme = NONE\n", + " Nuclear Scheme = TREUTLER\n", + "\n", + " Blocking Scheme = OCTREE\n", + " BS radius alpha = 1\n", + " Pruning alpha = 1\n", + " Radial Points = 99\n", + " Spherical Points = 590\n", + " Total Points = 919286\n", + " Total Blocks = 6166\n", + " Max Points = 256\n", + " Max Functions = 434\n", + " Weights Tolerance = 1.00E-15\n", + "\n", + " => Loading Basis Set <=\n", + "\n", + " Name: (DEF2-TZVPPD AUX)\n", + " Role: JKFIT\n", + " Keyword: DF_BASIS_SCF\n", + " atoms 1, 4-5, 7, 10-11, 13-14, 16 entry H line 18 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs \n", + " atoms 2, 8 entry O line 318 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs \n", + " atoms 3, 6, 9, 12, 15 entry C line 198 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs \n", + " atoms 17 entry I line 4980 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs \n", + "\n", + " +----------------------------------------------------------------+\n", + " | |\n", + " | 888 888 Y8b d8Y |\n", + " | 888 888 Y8b d8Y |\n", + " | 888 888 Y8888Y |\n", + " | .d88888 .d88888 Y88Y |\n", + " | d88 888 d88 888 d88b |\n", + " | 888 888 888 888 d8888b |\n", + " | Y88b 888 Y88b 888 d8Y Y8b |\n", + " | Y88888 Y88888 d8Y Y8b |\n", + " | |\n", + " | https://ddsolvation.github.io/ddX/ |\n", + " | Version: 0.6.0 |\n", + " | |\n", + " +----------------------------------------------------------------+\n", + " enable_fmm = True\n", + " eta = 0.1\n", + " fmm_local_lmax = 6\n", + " fmm_multipole_lmax = 9\n", + " incore = False\n", + " jacobi_n_diis = 20\n", + " lmax = 9\n", + " logfile = \n", + " maxiter = 100\n", + " n_lebedev = 302\n", + " n_proc = 6\n", + " shift = 0.0\n", + " solvent_kappa = 0.0\n", + " solvent_epsilon = 78.4\n", + " solvent_epsilon_optical = 1.776\n", + " tol = 1e-08\n", + "\n", + " DDX numerical integration setup:\n", + "\n", + " dft_block_scheme = ATOMIC\n", + " dft_nuclear_scheme = BECKE\n", + " dft_pruning_scheme = ROBUST\n", + " dft_radial_points = 35\n", + " dft_radial_scheme = BECKE\n", + " dft_spherical_points = 110\n", + "\n", + " Cavity sphere setup (in Angstrom):\n", + "\n", + " Charge X Y Z Radius \n", + " ------ ---------- ---------- ---------- ----------\n", + " 1.00 1.689327 0.789997 3.467854 1.587300\n", + " 8.00 0.970262 0.734459 2.820973 1.925000\n", + " 6.00 1.367592 -0.151513 1.771357 2.118050\n", + " 1.00 2.187183 0.275883 1.175373 1.587300\n", + " 1.00 1.699108 -1.122639 2.160696 1.587300\n", + " 6.00 0.143720 -0.392855 0.883295 2.118050\n", + " 1.00 -0.653651 -0.815931 1.498830 1.587300\n", + " 8.00 0.503796 -1.331653 -0.139565 1.925000\n", + " 6.00 0.447087 -0.706014 -1.434897 2.118050\n", + " 1.00 1.310728 -1.043588 -2.014427 1.587300\n", + " 1.00 -0.470923 -1.015541 -1.948973 1.587300\n", + " 6.00 0.449383 0.800365 -1.168449 2.118050\n", + " 1.00 1.474909 1.160594 -1.019269 1.587300\n", + " 1.00 -0.004351 1.386224 -1.968690 1.587300\n", + " 6.00 -0.290876 0.891229 0.165632 2.118050\n", + " 1.00 -0.095048 1.788249 0.747254 1.587300\n", + " 25.00 -2.480902 0.941738 -0.148852 2.475000\n", + "\n", + " Cavity sphere setup (in Bohr):\n", + "\n", + " Charge X Y Z Radius \n", + " ------ ---------- ---------- ---------- ----------\n", + " 1.00 3.192366 1.492879 6.553295 2.999562\n", + " 8.00 1.833529 1.387927 5.330866 3.637723\n", + " 6.00 2.584374 -0.286318 3.347380 4.002534\n", + " 1.00 4.133177 0.521343 2.221133 2.999562\n", + " 1.00 3.210850 -2.121480 4.083123 2.999562\n", + " 6.00 0.271591 -0.742389 1.669185 4.002534\n", + " 1.00 -1.235222 -1.541886 2.832378 2.999562\n", + " 8.00 0.952036 -2.516460 -0.263739 3.637723\n", + " 6.00 0.844872 -1.334173 -2.711562 4.002534\n", + " 1.00 2.476917 -1.972095 -3.806716 2.999562\n", + " 1.00 -0.889916 -1.919094 -3.683025 2.999562\n", + " 6.00 0.849211 1.512470 -2.208049 4.002534\n", + " 1.00 2.787174 2.193205 -1.926139 2.999562\n", + " 1.00 -0.008222 2.619584 -3.720286 2.999562\n", + " 6.00 -0.549676 1.684179 0.312999 4.002534\n", + " 1.00 -0.179615 3.379302 1.412105 2.999562\n", + " 25.00 -4.688226 1.779627 -0.281289 4.677072\n", + "\n", + " ==> Integral Setup <==\n", + "\n", + " DFHelper Memory: AOs need 1.518 GiB; user supplied 1.518 GiB. \n", + " Using in-core AOs.\n", + "\n", + " ==> MemDFJK: Density-Fitted J/K Matrices <==\n", + "\n", + " J tasked: Yes\n", + " K tasked: Yes\n", + " wK tasked: No\n", + " OpenMP threads: 6\n", + " Memory [MiB]: 1554\n", + " Algorithm: Core\n", + " Schwarz Cutoff: 1E-12\n", + " Mask sparsity (%): 6.2058\n", + " Fitting Condition: 1E-10\n", + "\n", + " => Auxiliary Basis Set <=\n", + "\n", + " Basis Set: (DEF2-TZVPPD AUX)\n", + " Blend: DEF2-UNIVERSAL-JKFIT\n", + " Number of shells: 275\n", + " Number of basis functions: 909\n", + " Number of Cartesian functions: 1120\n", + " Spherical Harmonics?: true\n", + " Max angular momentum: 5\n", + "\n", + " Cached 50.0% of DFT collocation blocks in 4.526 [GiB].\n", + "\n", + " Minimum eigenvalue in the overlap matrix is 2.2662407191E-06.\n", + " Reciprocal condition number of the overlap matrix is 1.2471370327E-07.\n", + " Using symmetric orthogonalization.\n", + "\n", + " ==> Pre-Iterations <==\n", + "\n", + " SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information).\n", + "\n", + " -------------------------\n", + " Irrep Nso Nmo \n", + " -------------------------\n", + " A 477 477 \n", + " -------------------------\n", + " Total 477 477\n", + " -------------------------\n", + "\n", + " ==> Iterations <==\n", + "\n", + " Total Energy Delta E RMS |[F,P]|\n", + "\n", + " @DF-RKS iter SAD: -641.61260973066373 -6.41613e+02 0.00000e+00 \n", + " @DF-RKS iter 1: -642.42824614331414 -8.15636e-01 9.64084e-03 DIIS/ADIIS\n", + " @DF-RKS iter 2: -589.08858416499322 5.33397e+01 7.05212e-02 DIIS/ADIIS\n", + " @DF-RKS iter 3: -751.74561136895636 -1.62657e+02 2.74038e-02 DIIS/ADIIS\n", + " @DF-RKS iter 4: -777.88868318086975 -2.61431e+01 4.25166e-02 DIIS/ADIIS\n", + " @DF-RKS iter 5: -818.73222743394899 -4.08435e+01 1.78353e-02 DIIS/ADIIS\n", + " @DF-RKS iter 6: -807.86571244721677 1.08665e+01 2.33653e-02 DIIS/ADIIS\n", + " @DF-RKS iter 7: -821.82769057797032 -1.39620e+01 1.84009e-02 DIIS/ADIIS\n", + " @DF-RKS iter 8: -836.35465389731905 -1.45270e+01 1.42819e-02 DIIS/ADIIS\n", + " @DF-RKS iter 9: -823.86136022411949 1.24933e+01 1.76620e-02 DIIS/ADIIS\n", + " @DF-RKS iter 10: -826.37296985924718 -2.51161e+00 1.66097e-02 DIIS/ADIIS\n", + " @DF-RKS iter 11: -828.70521237810169 -2.33224e+00 1.54734e-02 DIIS/ADIIS\n", + " @DF-RKS iter 12: -851.16666763148521 -2.24615e+01 7.29184e-03 DIIS/ADIIS\n", + " @DF-RKS iter 13: -844.63888428306007 6.52778e+00 1.08202e-02 DIIS/ADIIS\n", + " @DF-RKS iter 14: -847.07394718258706 -2.43506e+00 9.25316e-03 DIIS/ADIIS\n", + " @DF-RKS iter 15: -845.95925993737319 1.11469e+00 1.02800e-02 DIIS/ADIIS\n", + " @DF-RKS iter 16: -856.61811857332168 -1.06589e+01 5.87722e-03 DIIS/ADIIS\n", + " @DF-RKS iter 17: -848.78216271718748 7.83596e+00 8.90029e-03 DIIS/ADIIS\n", + " @DF-RKS iter 18: -850.48382954194039 -1.70167e+00 7.08886e-03 DIIS/ADIIS\n", + " @DF-RKS iter 19: -858.54490183343160 -8.06107e+00 3.43398e-03 DIIS/ADIIS\n", + " @DF-RKS iter 20: -856.91320678431384 1.63170e+00 4.94155e-03 DIIS/ADIIS\n", + "Traceback (most recent call last):\n", + " File \"/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/schema_wrapper.py\", line 460, in run_qcschema\n", + " ret_data = run_json_qcschema(input_model.dict(), clean, False, keep_wfn=keep_wfn)\n", + " File \"/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/schema_wrapper.py\", line 626, in run_json_qcschema\n", + " val, wfn = methods_dict_[json_data[\"driver\"]](method, **kwargs)\n", + " File \"/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/driver.py\", line 790, in properties\n", + " wfn = procedures[\"properties\"][lowername](lowername, molecule=molecule, **kwargs)\n", + " File \"/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py\", line 3211, in run_scf_property\n", + " scf_wfn = run_scf(name, scf_do_properties=False, do_timer=False, **kwargs)\n", + " File \"/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py\", line 2588, in run_scf\n", + " scf_wfn = scf_helper(name, post_scf=False, **kwargs)\n", + " File \"/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py\", line 1887, in scf_helper\n", + " e_scf = scf_wfn.compute_energy()\n", + " File \"/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py\", line 86, in scf_compute_energy\n", + " self.iterations()\n", + " File \"/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py\", line 440, in scf_iterate\n", + " for engine_used in self.diis(Dnorm):\n", + " File \"/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/scf_proc/subclass_methods.py\", line 117, in _RHF_diis\n", + " return self.diis_manager_.extrapolate(self.Fa(), Dnorm=Dnorm)\n", + " File \"/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/diis.py\", line 409, in extrapolate\n", + " coeffs = m * initial_coefficient_function() + (1 - m) * self.diis_coefficients()\n", + " File \"/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/diis.py\", line 290, in adiis_coefficients\n", + " raise Exception(\"ADIIS minimization failed. File a bug, and include your entire input and output files.\")\n", + "Exception: ADIIS minimization failed. File a bug, and include your entire input and output files.\n", + "\n" + ] + } + ], + "source": [ + "print(dataset_qcp.get_record(adiis_err_i[0][0],adiis_err_i[0][1]).error['error_message'])" + ] + }, + { + "cell_type": "markdown", + "id": "fd471df5-9f42-4d49-a5ec-7bd1536e4c66", + "metadata": {}, + "source": [] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "5421cd50-b9a9-43a4-bef7-5b46bbaa1aeb", + "metadata": {}, + "outputs": [], + "source": [] + } + ], + "metadata": { + "kernelspec": { + "display_name": "Python 3 (ipykernel)", + "language": "python", + "name": "python3" + }, + "language_info": { + "codemirror_mode": { + "name": "ipython", + "version": 3 + }, + "file_extension": ".py", + "mimetype": "text/x-python", + "name": "python", + "nbconvert_exporter": "python", + "pygments_lexer": "ipython3", + "version": "3.9.19" + } + }, + "nbformat": 4, + "nbformat_minor": 5 +}