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164 lines
7.9 KiB
164 lines
7.9 KiB
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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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1.80826004 -0.11550006 -0.12544002 3.87220003 -0.11550006 -0.12544002 |
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1.12026745 0.54514820 -1.95577206 1.12026745 1.13931589 1.36186893 |
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1.12026745 -2.03092647 0.21760196 |
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1.80823704 -0.11549999 -0.12548122 3.88617549 -0.11547122 -0.12540627 |
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1.11560506 0.54961930 -1.96816875 1.11565113 1.14779680 1.37193952 |
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1.11559369 -2.04390740 0.21993552 |
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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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-40.4517849381878705 |
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-40.4519245409608246 |
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$gradients |
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2 15 |
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0.0000281120249107 -0.0000037064411669 0.0000525165778874 -0.0049990129430250 |
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-0.0000045316433501 0.0000098634302251 0.0016701552391622 -0.0015882790949084 |
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0.0044334055573350 0.0016586340354712 -0.0030330170283499 -0.0035893738581539 |
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0.0016688694657209 0.0046447102314975 -0.0008246575087751 |
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0.0000109936929351 0.0000063540709450 0.0000318229732579 -0.0000294208486349 |
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-0.0000021914169169 0.0000138398073834 0.0000203548871545 -0.0000037180473361 |
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0.0000440886074016 0.0000094316758080 -0.0000186102122881 -0.0000130949132512 |
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0.0000130715741403 0.0000344084933163 0.0000033464078443 |
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$redundant_coords |
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2 10 |
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2.0639399862074517 2.0639538051479716 2.0639730605185891 2.0639452371510258 |
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1.9106340448094910 1.9106237183363008 1.9106388109628560 1.9106351045974839 |
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1.9106303954694328 1.9106373432471970 |
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2.0779384518561348 2.0778883651837607 2.0779467901700923 2.0779371257260508 |
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1.9105645779003646 1.9106531722343145 1.9106392975229700 1.9106648467042662 |
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1.9106137724204406 1.9106637475244237 |
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$redundant_gradients |
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2 10 |
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-0.0050043645066456 -0.0049813849297886 -0.0049952006081833 -0.0050019622241142 |
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0.0000201718064817 -0.0000085529895258 -0.0000001414303179 -0.0000086367530628 |
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0.0000048268874594 -0.0000076675152472 |
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-0.0000343072826948 -0.0000322949407078 -0.0000357710991749 -0.0000337494803822 |
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0.0000116868532667 -0.0000047060577191 -0.0000004911749077 -0.0000044784875371 |
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0.0000028621663169 -0.0000048722788676 |
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$hessian_approx |
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15 15 |
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0 1 2 3 4 5 |
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0 0.839489 0.000005 0.000001 -0.357113 0.000000 0.000001 |
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1 0.000005 0.839479 -0.000008 0.000060 -0.136205 0.000001 |
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2 0.000001 -0.000008 0.839466 0.000280 0.000001 -0.136202 |
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3 -0.357113 0.000060 0.000280 0.356650 -0.000050 -0.000126 |
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4 0.000000 -0.136205 0.000001 -0.000050 0.102153 -0.000001 |
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5 0.000001 0.000001 -0.136202 -0.000126 -0.000001 0.102152 |
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6 -0.160793 0.023559 -0.065423 0.000164 0.021816 -0.060351 |
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7 0.023611 -0.158825 0.062823 -0.000161 0.002601 -0.007289 |
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8 -0.065420 0.062681 -0.310252 0.000457 -0.007205 0.020195 |
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9 -0.160787 0.044765 0.052991 0.000084 0.041419 0.049116 |
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10 0.044847 -0.217845 -0.096648 -0.000331 0.009409 0.011112 |
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11 0.053157 -0.096774 -0.250752 -0.000490 0.011152 0.013170 |
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12 -0.160796 -0.068388 0.012151 0.000173 -0.063185 0.011361 |
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13 -0.068464 -0.326605 0.033831 0.000502 0.022042 -0.003822 |
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14 0.012261 0.034100 -0.142260 -0.000152 -0.003947 0.000685 |
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6 7 8 9 10 11 |
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0 -0.160793 0.023611 -0.065420 -0.160787 0.044847 0.053157 |
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1 0.023559 -0.158825 0.062681 0.044765 -0.217845 -0.096774 |
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2 -0.065423 0.062823 -0.310252 0.052991 -0.096648 -0.250752 |
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3 0.000164 -0.000161 0.000457 0.000084 -0.000331 -0.000490 |
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4 0.021816 0.002601 -0.007205 0.041419 0.009409 0.011152 |
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5 -0.060351 -0.007289 0.020195 0.049116 0.011112 0.013170 |
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6 0.130445 -0.027167 0.075264 0.015113 -0.017703 0.022163 |
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7 -0.027167 0.128238 -0.072271 -0.024314 0.028526 -0.035545 |
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8 0.075264 -0.072271 0.302367 -0.014531 0.017288 -0.020652 |
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9 0.015113 -0.024314 -0.014531 0.130495 -0.051638 -0.061174 |
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10 -0.017703 0.028526 0.017288 -0.051638 0.196223 0.111445 |
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11 0.022163 -0.035545 -0.020652 -0.061174 0.111445 0.234173 |
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12 0.015084 0.028017 0.004267 0.015111 0.024801 -0.013686 |
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13 -0.000511 -0.000534 -0.000510 -0.010238 -0.016301 0.009736 |
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14 0.028356 0.052273 0.008369 -0.026390 -0.043216 0.024039 |
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12 13 14 |
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0 -0.160796 -0.068464 0.012261 |
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1 -0.068388 -0.326605 0.034100 |
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2 0.012151 0.033831 -0.142260 |
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3 0.000173 0.000502 -0.000152 |
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4 -0.063185 0.022042 -0.003947 |
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5 0.011361 -0.003822 0.000685 |
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6 0.015084 -0.000511 0.028356 |
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7 0.028017 -0.000534 0.052273 |
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8 0.004267 -0.000510 0.008369 |
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9 0.015111 -0.010238 -0.026390 |
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10 0.024801 -0.016301 -0.043216 |
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11 -0.013686 0.009736 0.024039 |
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12 0.130441 0.078750 -0.014083 |
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13 0.078750 0.321380 -0.039205 |
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14 -0.014083 -0.039205 0.109162 |
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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 -0.000014 -0.000036 1.000000 0.000014 0.000036 |
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1 0.333335 -0.320094 0.886808 0.000000 0.000000 0.000000 |
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2 0.333303 -0.607954 -0.720625 0.000000 0.000000 0.000000 |
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3 0.333332 0.928039 -0.166231 0.000000 0.000000 0.000000 |
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4 0.453709 0.413743 0.490435 0.000018 -0.310318 -0.367832 |
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5 -0.453718 0.631637 -0.113097 0.000000 0.000000 0.000000 |
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6 0.453727 -0.631604 0.113159 -0.000003 0.473706 -0.084857 |
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7 -0.453744 -0.413783 -0.490432 0.000000 0.000000 0.000000 |
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8 -0.453692 -0.217839 0.603568 0.000000 0.000000 0.000000 |
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9 0.453748 0.217869 -0.603547 -0.000014 -0.163392 0.452660 |
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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 -0.333335 0.320094 -0.886808 0.000000 0.000000 0.000000 |
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2 0.000000 0.000000 0.000000 -0.333303 0.607954 0.720625 |
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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 -0.453727 -0.103425 -0.122603 |
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5 0.226857 -0.364801 -0.216946 0.226861 -0.266836 0.330043 |
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6 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 |
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7 0.226874 0.419254 0.066052 0.000000 0.000000 0.000000 |
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8 0.000000 0.000000 0.000000 0.226850 0.370268 -0.207453 |
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9 -0.453734 -0.054476 0.150887 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 -0.333332 -0.928039 0.166231 |
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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 -0.453724 0.157898 -0.028302 |
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7 0.226870 -0.005472 0.424380 |
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8 0.226841 -0.152429 -0.396114 |
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9 0.000000 0.000000 0.000000 |
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