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

2 years ago
$orca_opt_file
$trust
0.300000000000
$epredict
0.000000000000
$ediffsc
1000.000000000000
$ctyp
3
$coordinates
5 6
1.86498962 -0.17461069 -0.01668628 4.28761852 -0.17461069 -0.01668628
1.92904409 -0.17461069 -0.01668628 4.22356405 -0.17461069 -0.01668628
1.94530163 -0.17461069 -0.01668628 4.20730651 -0.17461069 -0.01668628
1.94090974 -0.17461069 -0.01668628 4.21169840 -0.17461069 -0.01668628
1.94110955 -0.17461069 -0.01668628 4.21149859 -0.17461069 -0.01668628
# 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
1 0 0 0 0
1 0 0
$energies
5
-150.0735671197928411
-150.0814796331173113
-150.0816905296451864
-150.0817207523842285
-150.0817208238475189
$gradients
5 6
-0.0970701356891092 0.0000000037705223 -0.0000000020745829 0.0970701396000397
0.0000000041241647 0.0000000045418583
-0.0196664709248346 0.0000000000788218 -0.0000000002131847 0.0196664777184270
0.0000000059598546 0.0000000058290589
0.0072800276715361 0.0000000014684576 0.0000000012614792 -0.0072800235313076
-0.0000000014076424 0.0000000011235850
-0.0003470003285211 0.0000000013188094 0.0000000005114984 0.0003470040777374
-0.0000000019503669 -0.0000000003265739
-0.0000089794375978 0.0000000016304541 0.0000000005607051 0.0000089823666367
-0.0000000013571736 0.0000000007610567
$redundant_coords
5 1
2.4226289036870434
2.2945199680204644
2.2620048732196394
2.2707886655429821
2.2703890347982991
$redundant_gradients
5 1
0.0970701376445745
0.0196664743216308
-0.0072800256014219
0.0003470022031292
0.0000089809021172
$hessian_approx
6 6
0 1 2 3 4 5
0 0.845855 0.000001 0.000000 -0.845857 0.000001 0.000003
1 0.000001 0.000000 0.000000 -0.000001 0.000000 0.000000
2 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000
3 -0.845857 -0.000001 -0.000000 0.845859 -0.000001 -0.000003
4 0.000001 0.000000 0.000000 -0.000001 0.000000 0.000000
5 0.000003 0.000000 0.000000 -0.000003 0.000000 0.000000
$bmatrix
1 6
0 1 2 3 4 5
0 -1.000000 0.000000 0.000000 1.000000 -0.000000 -0.000000