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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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2.04783952 -0.08842029 0.05378161 4.11179840 -0.08842029 0.05378161
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1.35986582 0.14562230 1.98557304 1.35984693 -1.87842557 -0.70942209
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1.35984693 1.46754242 -1.11478724
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2.04783967 -0.08842079 0.05378147 4.09310822 -0.08842110 0.05378114
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1.36609511 0.14350168 1.96808595 1.36607801 -1.86221457 -0.70251159
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1.36607659 1.45345335 -1.10421005
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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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-4.1749622483400000
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-4.1752184657600004
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$gradients
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2 15
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-0.0000007027180753 0.0000014387602336 0.0000009460158834 0.0066855552936276
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-0.0000000643554089 -0.0000003970702217 -0.0022276278337514 0.0007581175019065
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0.0062554075125006 -0.0022288833907888 -0.0057987716608484 -0.0024720579359168
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-0.0022283413510121 0.0050392797541172 -0.0037838985222454
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0.0000000069934767 -0.0000000602662131 -0.0000010646089677 0.0000994225620411
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0.0000000169269605 0.0000005691799504 -0.0000328585318492 0.0000113508347243
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0.0000930299124637 -0.0000332572398987 -0.0000863132891762 -0.0000365693505511
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-0.0000333137837699 0.0000750057937044 -0.0000559651328954
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$redundant_coords
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2 10
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2.0639588834687914 2.0639529780229191 2.0639604187625662 2.0639541891671147
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1.9106362103301444 1.9106318901742594 1.9106372774642242 1.9106284618533667
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1.9106378039402774 1.9106277736825448
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2.0452685438782034 2.0452690128484385 2.0452683311090660 2.0452679753166412
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1.9106359165290279 1.9106321869383560 1.9106369385632869 1.9106308078628313
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1.9106362603062705 1.9106273072615485
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$redundant_gradients
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2 10
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0.0066855552943175 0.0066833517770569 0.0066861606506103 0.0066841404245860
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0.0000000853864811 -0.0000000862473864 0.0000000984938569 -0.0000006818140913
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0.0000004486212740 0.0000001355546232
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0.0000994225619480 0.0000993127144977 0.0000994650090370 0.0000993360051177
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0.0000003467160888 -0.0000001265741208 0.0000004686716716 -0.0000003142379003
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0.0000003775998394 -0.0000007521838795
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$hessian_approx
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15 15
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0 1 2 3 4 5
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0 0.839473 -0.000001 0.000002 -0.357201 0.000000 -0.000001
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1 -0.000001 0.839476 -0.000001 0.000001 -0.136202 -0.000000
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2 0.000002 -0.000001 0.839472 0.000014 -0.000000 -0.136200
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3 -0.357201 0.000001 0.000014 0.355996 -0.000001 -0.000013
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4 0.000000 -0.136202 -0.000000 -0.000001 0.102151 0.000000
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5 -0.000001 -0.000000 -0.136200 -0.000013 0.000000 0.102150
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6 -0.160756 0.008353 0.068945 0.000403 0.007722 0.063744
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7 0.008354 -0.139043 -0.023454 -0.000138 0.000328 0.002709
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8 0.068950 -0.023455 -0.329795 -0.001126 0.002709 0.022359
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9 -0.160757 -0.063889 -0.027246 0.000401 -0.059061 -0.025178
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10 -0.063889 -0.302427 -0.070885 0.001047 0.019209 0.008201
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11 -0.027241 -0.070873 -0.166423 0.000445 0.008190 0.003497
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12 -0.160758 0.055537 -0.041715 0.000402 0.051339 -0.038553
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13 0.055536 -0.261803 0.094342 -0.000909 0.014513 -0.010910
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14 -0.041710 0.094330 -0.207053 0.000680 -0.010899 0.008193
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6 7 8 9 10 11
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0 -0.160756 0.008354 0.068950 -0.160757 -0.063889 -0.027241
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1 0.008353 -0.139043 -0.023455 -0.063889 -0.302427 -0.070873
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2 0.068945 -0.023454 -0.329795 -0.027246 -0.070885 -0.166423
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3 0.000403 -0.000138 -0.001126 0.000401 0.001047 0.000445
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4 0.007722 0.000328 0.002709 -0.059061 0.019209 0.008190
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5 0.063744 0.002709 0.022359 -0.025178 0.008201 0.003497
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6 0.130355 -0.009595 -0.079197 0.014999 0.005632 -0.027822
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7 -0.009595 0.105415 0.026942 0.028289 0.011284 -0.051595
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8 -0.079197 0.026942 0.324535 0.002343 0.001756 -0.003183
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9 0.014999 0.028289 0.002343 0.130357 0.073385 0.031290
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10 0.005632 0.011284 0.001756 0.073385 0.293078 0.081407
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11 -0.027822 -0.051595 -0.003183 0.031290 0.081407 0.136860
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12 0.014999 -0.026910 0.009030 0.015000 -0.016175 0.023328
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13 -0.012114 0.022015 -0.007952 0.021277 -0.021144 0.032871
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14 -0.025671 0.045400 -0.013917 0.018792 -0.020478 0.029249
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12 13 14
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0 -0.160758 0.055536 -0.041710
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1 0.055537 -0.261803 0.094330
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2 -0.041715 0.094342 -0.207053
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3 0.000402 -0.000909 0.000680
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4 0.051339 0.014513 -0.010899
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5 -0.038553 -0.010910 0.008193
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6 0.014999 -0.012114 -0.025671
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7 -0.026910 0.022015 0.045400
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8 0.009030 -0.007952 -0.013917
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9 0.015000 0.021277 0.018792
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10 -0.016175 -0.021144 -0.020478
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11 0.023328 0.032871 0.029249
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12 0.130357 -0.063790 0.047909
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13 -0.063790 0.246419 -0.108351
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14 0.047909 -0.108351 0.183528
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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 0.333328 -0.113395 -0.935967 0.000000 0.000000 0.000000
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2 0.333336 0.867267 0.369777 0.000000 0.000000 0.000000
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3 0.333337 -0.753874 0.566181 0.000000 0.000000 0.000000
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4 0.460970 -0.599679 -0.255685 0.000000 0.449758 0.191764
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5 -0.460968 -0.521269 0.391495 0.000000 0.000000 0.000000
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6 0.460970 0.521273 -0.391491 -0.000000 -0.390954 0.293617
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7 -0.460968 0.599677 0.255690 0.000000 0.000000 0.000000
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8 -0.460977 -0.078407 -0.647176 0.000000 0.000000 0.000000
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9 0.460972 0.078407 0.647176 -0.000000 -0.058805 -0.485384
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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 -0.333328 0.113395 0.935967 0.000000 0.000000 0.000000
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2 0.000000 0.000000 0.000000 -0.333336 -0.867267 -0.369777
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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 0.149921 0.063922
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5 0.230485 0.430156 0.029969 0.230483 0.091113 -0.421464
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6 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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7 0.230486 -0.410554 0.131823 0.000000 0.000000 0.000000
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8 0.000000 0.000000 0.000000 0.230488 -0.241033 0.357539
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9 -0.460972 -0.019601 -0.161792 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 0.753874 -0.566181
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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 -0.130319 0.097874
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7 0.230482 -0.189122 -0.387513
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8 0.230488 0.319439 0.289637
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9 0.000000 0.000000 0.000000
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