A series of Python3 script to lower the barrier of computing and simulating molecular and material systems.
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109 lines
4.0 KiB

2 years ago
$orca_opt_file
$trust
0.300000000000
$epredict
0.000000000000
$ediffsc
1000.000000000000
$ctyp
3
$coordinates
4 9
1.74977302 0.10246095 -0.09677288 3.57882004 0.17158713 -0.04272671
1.22282288 1.48394524 0.98347017
1.74856683 0.10111637 -0.09782426 3.57219877 0.17628338 -0.03905449
1.23065035 1.48059358 0.98084934
1.74723144 0.09962851 -0.09898768 3.57099818 0.17806796 -0.03765905
1.23318633 1.48029686 0.98061731
1.74638369 0.09868381 -0.09972637 3.57071543 0.17893384 -0.03698198
1.23431682 1.48037568 0.98067894
# redundant internal coordinates
# nbonds nangles ndihedrals nimpropers ncartesians
# bond definitions A B
# angle definitions A B C
# dihedral definitions A B C D
# improper torsion definitions A B C D
# cartesian definitions A x/y/z
$redundant_internals
2 1 0 0 0
1 0 0
2 0 0
1 0 2 0 0
$energies
4
-76.3212379100696410
-76.3212655904724357
-76.3212690328680594
-76.3212696812114473
$gradients
4 9
-0.0004253922326744 -0.0005001819868337 -0.0003303905934972 0.0025973903065613
-0.0010880141228024 -0.0008601520349792 -0.0021667166814798 0.0015671654932914
0.0012271009412793
0.0007834186175729 0.0008428236020004 0.0007251027461325 -0.0003236165648111
-0.0004686022216160 -0.0003758718456999 -0.0004517894639538 -0.0003950351543238
-0.0003081717188155
0.0003983757946074 0.0004127842267320 0.0003916383200292 -0.0002984982162071
-0.0001614364453191 -0.0001357999461145 -0.0000926555729789 -0.0002736661866776
-0.0002137094933613
0.0000160541345634 -0.0000138278483816 0.0000596139427747 -0.0000255751549404
0.0000054195140033 -0.0000054104954291 0.0000159365342492 -0.0000150225127057
-0.0000117004532667
$redundant_coords
4 3
1.8311505801026724 1.8311472707494942 1.8147573140807562
1.8261263372240049 1.8261247413604469 1.8060846250815792
1.8264827030928774 1.8264814331491046 1.8015498668250125
1.8271735622382301 1.8271728309768116 1.7990716639809692
$redundant_gradients
4 3
0.0025276445547656 0.0025267987700943 0.0027615881197076
-0.0003558507824992 -0.0003559310471405 0.0010632671904284
-0.0003105383757455 -0.0003106763198600 0.0003530776201266
-0.0000261697488893 -0.0000262085824290 -0.0000064837205582
$hessian_approx
9 9
0 1 2 3 4 5
0 0.572190 -0.058342 -0.045804 -0.500828 -0.043281 -0.033824
1 -0.058342 0.322567 0.252024 -0.017583 -0.027909 -0.021805
2 -0.045804 0.252024 0.196912 -0.014064 -0.021494 -0.016793
3 -0.500828 -0.017583 -0.014064 0.530290 0.002073 0.001620
4 -0.043281 -0.027909 -0.021494 0.002073 0.030371 0.023734
5 -0.033824 -0.021805 -0.016793 0.001620 0.023734 0.018548
6 -0.071094 0.076223 0.060101 -0.029696 0.041115 0.032133
7 0.101880 -0.294370 -0.230307 0.015444 -0.002639 -0.002068
8 0.079687 -0.230155 -0.180068 0.012133 -0.002116 -0.001658
6 7 8
0 -0.071094 0.101880 0.079687
1 0.076223 -0.294370 -0.230155
2 0.060101 -0.230307 -0.180068
3 -0.029696 0.015444 0.012133
4 0.041115 -0.002639 -0.002116
5 0.032133 -0.002068 -0.001658
6 0.100758 -0.117528 -0.091982
7 -0.117528 0.296901 0.232186
8 -0.091982 0.232186 0.181576
$bmatrix
3 9
0 1 2 3 4 5
0 -0.998445 -0.043920 -0.034340 0.998445 0.043920 0.034340
1 0.280251 -0.756191 -0.591299 0.000000 0.000000 0.000000
2 0.494849 0.551292 0.431077 0.030512 -0.430465 -0.336599
6 7 8
0 0.000000 0.000000 0.000000
1 -0.280251 0.756191 0.591299
2 -0.525362 -0.120827 -0.094478