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165 lines
7.9 KiB
165 lines
7.9 KiB
2 years ago
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$orca_opt_file
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$trust
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0.300000000000
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$epredict
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0.000000000000
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$ediffsc
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1000.000000000000
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$ctyp
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3
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$coordinates
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2 15
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2.01849207 0.13203516 0.04119603 4.08245096 0.13203516 0.04119603
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1.33051838 -1.23359432 1.42742353 1.33049948 -0.38565531 -1.83460282
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1.33049948 2.01535513 0.53074848
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2.01849229 0.13203602 0.04119252 4.06376085 0.13203517 0.04119289
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1.33674541 -1.22123552 1.41487269 1.33673305 -0.38096895 -1.81761288
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1.33672876 1.99830910 0.52631602
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# redundant internal coordinates
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# nbonds nangles ndihedrals nimpropers ncartesians
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# bond definitions A B
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# angle definitions A B C
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# dihedral definitions A B C D
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# improper torsion definitions A B C D
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# cartesian definitions A x/y/z
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$redundant_internals
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4 6 0 0 0
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1 0 0
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2 0 0
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3 0 0
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4 0 0
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1 0 3 0 0
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2 0 3 0 0
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1 0 4 0 0
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2 0 4 0 0
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3 0 4 0 0
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1 0 2 0 0
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$energies
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2
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-4.1749622725100002
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-4.1752184657600004
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$gradients
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2 15
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-0.0000009833906802 -0.0000001119553941 0.0000056024935147 0.0066855474095101
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0.0000002580458458 -0.0000003189052208 -0.0022268519256439 -0.0044209628038230
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0.0044881548035643 -0.0022296450949106 -0.0016768795046880 -0.0060782365230050
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-0.0022280669982754 0.0060976962180593 0.0015847981311467
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0.0000000097726303 0.0000002073257427 0.0000004515639351 0.0000994337209119
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-0.0000004593262936 0.0000002736105739 -0.0000326181661896 -0.0000656297177652
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0.0000666683089600 -0.0000333969829729 -0.0000246901887146 -0.0000906466328031
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-0.0000334283443797 0.0000905719070307 0.0000232531493340
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$redundant_coords
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2 10
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2.0639588834687914 2.0639472848570848 2.0639667076849042 2.0639499734306326
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1.9106351330402711 1.9106374556324923 1.9106379996267291 1.9106342521654580
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1.9106258281440835 1.9106287489029192
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2.0452685634715593 2.0452676811671595 2.0452694860764682 2.0452680859704326
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1.9106347218710964 1.9106350965581578 1.9106374823377432 1.9106347535765364
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1.9106292238372415 1.9106281393229423
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$redundant_gradients
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2 10
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0.0066855474089695 0.0066818646229452 0.0066879145389310 0.0066826466696578
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0.0000001194960480 0.0000006856095398 0.0000001503379083 -0.0000001457243627
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-0.0000009868782152 0.0000001771603258
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0.0000994337211524 0.0000990741203842 0.0000997078101748 0.0000993037484264
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0.0000002224784906 0.0000002456789561 0.0000005417275145 0.0000001647442255
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-0.0000004988653346 -0.0000006757613803
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$hessian_approx
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15 15
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0 1 2 3 4 5
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0 0.839474 -0.000002 -0.000002 -0.357201 -0.000000 -0.000001
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1 -0.000002 0.839478 -0.000004 -0.000003 -0.136201 0.000000
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2 -0.000002 -0.000004 0.839472 -0.000006 0.000000 -0.136201
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3 -0.357201 -0.000003 -0.000006 0.355995 0.000009 -0.000008
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4 -0.000000 -0.136201 0.000000 0.000009 0.102151 -0.000000
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5 -0.000001 0.000000 -0.136201 -0.000008 -0.000000 0.102151
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6 -0.160758 -0.048742 0.049481 0.000400 -0.045063 0.045742
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7 -0.048743 -0.232955 0.098218 0.000795 0.011174 -0.011344
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8 0.049479 0.098213 -0.235903 -0.000807 -0.011343 0.011515
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9 -0.160755 -0.018476 -0.066948 0.000402 -0.017084 -0.061888
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10 -0.018477 -0.150102 -0.050376 0.000298 0.001605 0.005823
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11 -0.066950 -0.050375 -0.318732 0.001101 0.005812 0.021100
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12 -0.160759 0.067223 0.017476 0.000404 0.062138 0.016156
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13 0.067222 -0.320219 -0.047838 -0.001100 0.021273 0.005520
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14 0.017474 -0.047835 -0.148637 -0.000280 0.005529 0.001435
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6 7 8 9 10 11
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0 -0.160758 -0.048743 0.049479 -0.160755 -0.018477 -0.066950
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1 -0.048742 -0.232955 0.098213 -0.018476 -0.150102 -0.050375
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2 0.049481 0.098218 -0.235903 -0.066948 -0.050376 -0.318732
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3 0.000400 0.000795 -0.000807 0.000402 0.000298 0.001101
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4 -0.045063 0.011174 -0.011343 -0.017084 0.001605 0.005812
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5 0.045742 -0.011344 0.011515 -0.061888 0.005823 0.021100
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6 0.130358 0.055989 -0.056834 0.015000 0.025278 -0.012919
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7 0.055989 0.213290 -0.112815 0.015786 0.026719 -0.014041
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8 -0.056834 -0.112815 0.216668 0.023592 0.039308 -0.018611
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9 0.015000 0.015786 0.023592 0.130354 0.021225 0.076898
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10 0.025278 0.026719 0.039308 0.021225 0.118121 0.057867
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11 -0.012919 -0.014041 -0.018611 0.076898 0.057867 0.311806
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12 0.015000 -0.023827 -0.015430 0.014998 -0.028323 0.001870
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13 0.012538 -0.018226 -0.013364 -0.001449 0.003659 0.000735
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14 -0.025469 0.039981 0.026330 0.028348 -0.052623 0.004435
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12 13 14
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0 -0.160759 0.067222 0.017474
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1 0.067223 -0.320219 -0.047835
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2 0.017476 -0.047838 -0.148637
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3 0.000404 -0.001100 -0.000280
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4 0.062138 0.021273 0.005529
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5 0.016156 0.005520 0.001435
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6 0.015000 0.012538 -0.025469
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7 -0.023827 -0.018226 0.039981
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8 -0.015430 -0.013364 0.026330
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9 0.014998 -0.001449 0.028348
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10 -0.028323 0.003659 -0.052623
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11 0.001870 0.000735 0.004435
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12 0.130357 -0.077211 -0.020072
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13 -0.077211 0.313515 0.054947
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14 -0.020072 0.054947 0.116436
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$bmatrix
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10 15
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0 1 2 3 4 5
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0 -1.000000 0.000000 -0.000000 1.000000 -0.000000 0.000000
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1 0.333329 0.661660 -0.671638 0.000000 0.000000 0.000000
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2 0.333335 0.250825 0.908832 0.000000 0.000000 0.000000
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3 0.333337 -0.912483 -0.237193 0.000000 0.000000 0.000000
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4 0.460970 -0.173435 -0.628418 -0.000000 0.130076 0.471313
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5 -0.460970 -0.630945 -0.164009 0.000000 0.000000 0.000000
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6 0.460970 0.630945 0.164010 -0.000000 -0.473207 -0.123007
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7 -0.460971 0.173434 0.628418 0.000000 0.000000 0.000000
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8 -0.460972 0.457506 -0.464407 0.000000 0.000000 0.000000
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9 0.460972 -0.457507 0.464406 0.000000 0.343131 -0.348306
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6 7 8 9 10 11
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0 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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1 -0.333329 -0.661660 0.671638 0.000000 0.000000 0.000000
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2 0.000000 0.000000 0.000000 -0.333335 -0.250825 -0.908832
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3 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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4 0.000000 0.000000 0.000000 -0.460970 0.043359 0.157105
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5 0.230486 0.244454 0.355211 0.230484 0.386491 -0.191201
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6 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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7 0.230487 -0.358829 -0.239109 0.000000 0.000000 0.000000
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8 0.000000 0.000000 0.000000 0.230486 -0.429848 0.034096
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9 -0.460972 0.114376 -0.116100 0.000000 0.000000 0.000000
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12 13 14
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0 0.000000 0.000000 0.000000
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1 0.000000 0.000000 0.000000
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2 0.000000 0.000000 0.000000
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3 -0.333337 0.912483 0.237193
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4 0.000000 0.000000 0.000000
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5 0.000000 0.000000 0.000000
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6 -0.460970 -0.157738 -0.041003
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7 0.230484 0.185396 -0.389309
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8 0.230486 -0.027658 0.430311
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9 0.000000 0.000000 0.000000
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