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120 lines
4.4 KiB
120 lines
4.4 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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4 9
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1.98799189 0.00088817 0.18438058 4.24999408 0.00088817 0.18438058
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6.51199626 0.00088817 0.18438058
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2.04568896 0.00088817 0.18438058 4.24999407 0.00088817 0.18438058
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6.45429920 0.00088817 0.18438058
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2.05236544 0.00088817 0.18438058 4.24999403 0.00088817 0.18438057
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6.44762275 0.00088817 0.18438058
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2.05162112 0.00088817 0.18438058 4.24999366 0.00088817 0.18438057
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6.44836745 0.00088817 0.18438058
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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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$redundant_internals
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2 2 0 0 0
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1 0 0
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2 1 0
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0 1 2 -8 0
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0 1 2 -4 0
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$energies
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4
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-188.3560728084584639
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-188.3604090030537179
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-188.3604497811382998
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-188.3604503522372795
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$gradients
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4 9
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-0.0660464538439282 0.0000000053304393 0.0000000001716335 0.0000000128165979
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0.0000000022640539 0.0000000026807788 0.0660464549296912 -0.0000000161230601
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-0.0000000078716251
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-0.0068505804958569 0.0000000053495906 -0.0000000149072329 0.0000001199697298
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-0.0000000003533555 -0.0000000010682996 0.0068504632637335 0.0000000035999274
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0.0000000055705466
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0.0008590760165977 0.0000000043006531 -0.0000000143543937 0.0000014546664970
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0.0000000003891685 -0.0000000038394442 -0.0008605282115356 0.0000000010853741
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0.0000000041938126
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-0.0000082136982629 0.0000000047182270 -0.0000000144218323 -0.0000011585474631
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0.0000000026750576 -0.0000000057815938 0.0000093738124540 0.0000000018118397
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0.0000000052452088
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$redundant_coords
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4 4
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2.2620021823037382 2.2620021823037373 3.1415926535897931 3.1415926535897931
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2.2043051168065126 2.2043051239545850 3.1415926535897931 3.1415926535897931
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2.1976285904240038 2.1976287143764415 3.1415926535897931 3.1415926535897931
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2.1983725358524921 2.1983737944425048 3.1415926535897931 3.1415926535897931
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$redundant_gradients
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4 4
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0.0660464584780485 0.0660464502955709 0.0000000025534548 -0.0000000021769249
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0.0068505814083924 0.0068504623511980 -0.0000000015947643 -0.0000000012124678
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-0.0008590751927447 -0.0008605290353886 -0.0000000007682665 -0.0000000004112485
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0.0000082142205056 0.0000093732902113 -0.0000000001966618 0.0000000003977327
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$hessian_approx
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9 9
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0 1 2 3 4 5
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0 1.150980 -0.000000 0.000000 -1.136192 -0.000002 0.000001
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1 -0.000000 0.535644 -0.000000 -0.000000 -1.071288 -0.000000
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2 0.000000 -0.000000 0.535644 0.000000 -0.000000 -1.071288
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3 -1.136192 -0.000000 0.000000 2.274183 -0.000000 0.000000
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4 -0.000002 -1.071288 -0.000000 -0.000000 2.142575 -0.000000
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5 0.000001 -0.000000 -1.071288 0.000000 -0.000000 2.142575
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6 -0.014788 0.000000 -0.000000 -1.137992 0.000002 -0.000001
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7 -0.000000 0.535644 -0.000000 -0.000000 -1.071288 -0.000000
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8 -0.000001 0.000000 0.535644 -0.000000 0.000000 -1.071288
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6 7 8
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0 -0.014788 -0.000000 -0.000001
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1 0.000000 0.535644 0.000000
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2 -0.000000 -0.000000 0.535644
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3 -1.137992 -0.000000 -0.000000
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4 0.000002 -1.071288 0.000000
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5 -0.000001 -0.000000 -1.071288
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6 1.152778 0.000000 0.000001
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7 0.000000 0.535644 0.000000
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8 0.000001 0.000000 0.535644
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$bmatrix
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4 9
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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 0.000000 0.000000 0.000000 -1.000000 0.000000 -0.000000
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2 0.000000 -1.000000 0.000000 -0.000000 2.000000 -0.000000
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3 0.000000 -0.000000 1.000000 -0.000000 0.000000 -2.000000
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6 7 8
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0 0.000000 0.000000 0.000000
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1 1.000000 -0.000000 0.000000
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2 -0.000000 -1.000000 0.000000
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3 -0.000000 0.000000 1.000000
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