parent
8f94c4518c
commit
57d8339d20
220 changed files with 38168 additions and 23 deletions
@ -0,0 +1,34 @@ |
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# |
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# Number of atoms |
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# |
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5 |
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# |
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# The current total energy in Eh |
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# |
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-4.175218519970 |
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# |
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# The current gradient in Eh/bohr |
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# |
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0.000000009773 |
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0.000000207326 |
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0.000000451564 |
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0.000099433721 |
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-0.000000459326 |
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0.000000273611 |
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-0.000032618166 |
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-0.000065629718 |
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0.000066668309 |
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-0.000033396983 |
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-0.000024690189 |
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-0.000090646633 |
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-0.000033428344 |
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0.000090571907 |
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0.000023253149 |
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# |
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# The atomic numbers and current coordinates in Bohr |
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# |
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6 2.0184922 0.1320357 0.0411923 |
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1 4.0634786 0.1320373 0.0411913 |
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1 1.3368371 -1.2210494 1.4146831 |
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1 1.3368281 -0.3808997 -1.8173559 |
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1 1.3368243 1.9980519 0.5262503 |
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Binary file not shown.
@ -0,0 +1,11 @@ |
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#CMMDE generated Orca input file |
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!XTB2 opt |
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%pal |
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nprocs 1 |
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end |
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%geom |
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maxiter 9999 |
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end |
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|
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*xyzfile 0 1 geom.xyz |
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|
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@ -0,0 +1,164 @@ |
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|
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$orca_opt_file |
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|
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$trust |
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0.300000000000 |
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|
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$epredict |
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0.000000000000 |
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|
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$ediffsc |
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1000.000000000000 |
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|
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$ctyp |
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3 |
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|
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$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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|
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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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|
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$gradients |
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2 15 |
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-0.0000009833906802 -0.0000001119553941 0.0000056024935147 0.0066855474095101 |
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0.0000002580458458 -0.0000003189052208 -0.0022268519256439 -0.0044209628038230 |
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0.0044881548035643 -0.0022296450949106 -0.0016768795046880 -0.0060782365230050 |
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-0.0022280669982754 0.0060976962180593 0.0015847981311467 |
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0.0000000097726303 0.0000002073257427 0.0000004515639351 0.0000994337209119 |
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-0.0000004593262936 0.0000002736105739 -0.0000326181661896 -0.0000656297177652 |
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0.0000666683089600 -0.0000333969829729 -0.0000246901887146 -0.0000906466328031 |
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-0.0000334283443797 0.0000905719070307 0.0000232531493340 |
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|
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$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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|
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$redundant_gradients |
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2 10 |
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0.0066855474089695 0.0066818646229452 0.0066879145389310 0.0066826466696578 |
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0.0000001194960480 0.0000006856095398 0.0000001503379083 -0.0000001457243627 |
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-0.0000009868782152 0.0000001771603258 |
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0.0000994337211524 0.0000990741203842 0.0000997078101748 0.0000993037484264 |
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0.0000002224784906 0.0000002456789561 0.0000005417275145 0.0000001647442255 |
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-0.0000004988653346 -0.0000006757613803 |
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|
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$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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|
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File diff suppressed because it is too large
Load Diff
Binary file not shown.
@ -0,0 +1,7 @@ |
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5 |
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Coordinates from ORCA-job cmmd |
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C 1.06814007280221 0.06987026850103 0.02179803932415 |
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H 2.15030026068978 0.06987112958641 0.02179749602221 |
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H 0.70742370687918 -0.64615150469397 0.74861807400167 |
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H 0.70741898627439 -0.20156341603182 -0.96170330012855 |
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H 0.70741697335444 1.05732352263836 0.27847969078052 |
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@ -0,0 +1,6 @@ |
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------------------------------------------------------------- |
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----------------------- !PROPERTIES! ------------------------ |
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------------------------------------------------------------- |
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# ------------------------------------------------------------- |
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----------------------- !GEOMETRIES! ------------------------ |
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# ------------------------------------------------------------- |
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@ -0,0 +1,21 @@ |
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5 |
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Coordinates from ORCA-job cmmd E -4.174962272510 |
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C 1.068140 0.069870 0.021800 |
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H 2.160340 0.069870 0.021800 |
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H 0.704080 -0.652790 0.755360 |
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H 0.704070 -0.204080 -0.970830 |
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H 0.704070 1.066480 0.280860 |
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5 |
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Coordinates from ORCA-job cmmd E -4.175218465760 |
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C 1.068140 0.069870 0.021798 |
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H 2.150450 0.069870 0.021798 |
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H 0.707375 -0.646250 0.748718 |
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H 0.707369 -0.201600 -0.961839 |
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H 0.707366 1.057460 0.278514 |
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5 |
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Coordinates from ORCA-job cmmd E -4.175218519970 |
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C 1.068140 0.069870 0.021798 |
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H 2.150300 0.069871 0.021797 |
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H 0.707424 -0.646152 0.748618 |
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H 0.707419 -0.201563 -0.961703 |
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H 0.707417 1.057324 0.278480 |
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@ -0,0 +1,34 @@ |
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# |
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# Number of atoms |
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# |
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5 |
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# |
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# The current total energy in Eh |
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# |
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-4.175218519980 |
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# |
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# The current gradient in Eh/bohr |
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# |
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0.000000045326 |
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0.000000167733 |
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0.000000029765 |
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-0.000003309957 |
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-0.000000249790 |
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0.000000129141 |
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0.000001317460 |
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0.000002127091 |
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-0.000002151036 |
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0.000001016219 |
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0.000001006359 |
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0.000002966352 |
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0.000000930952 |
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-0.000003051392 |
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-0.000000974223 |
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# |
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# The atomic numbers and current coordinates in Bohr |
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# |
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6 2.0184922 0.1320357 0.0411923 |
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1 4.0634786 0.1320373 0.0411913 |
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1 1.3368371 -1.2210494 1.4146831 |
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1 1.3368281 -0.3808997 -1.8173559 |
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1 1.3368243 1.9980519 0.5262503 |
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Binary file not shown.
@ -0,0 +1,192 @@ |
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$orca_hessian_file |
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$act_atom |
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0 |
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$act_coord |
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0 |
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$act_energy |
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-4.175219 |
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$hessian |
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15 |
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0 1 2 3 4 |
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0 5.1329127386E-01 -3.3636519648E-06 2.7836910958E-06 -2.9809786459E-01 -2.0111847410E-07 |
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1 -3.3636519648E-06 5.1328774831E-01 -4.1292960070E-07 -2.1994454789E-07 -4.3442763969E-02 |
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2 2.7836910958E-06 -4.1292960070E-07 5.1328754864E-01 1.3916768318E-07 -9.6603597691E-09 |
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3 -2.9809786459E-01 -2.1994454789E-07 1.3916768318E-07 3.4272726540E-01 2.6835972750E-07 |
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4 -2.0111847410E-07 -4.3442763969E-02 -9.6603597691E-09 2.6835972750E-07 4.6441081937E-02 |
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5 1.3206793443E-07 -9.6670189178E-09 -4.3442747837E-02 -1.0713789465E-07 -6.1757220961E-08 |
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6 -7.1733839407E-02 -5.6161287709E-02 5.7008315131E-02 -1.4874636926E-02 -2.3542514267E-02 |
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7 -5.6161183538E-02 -1.5492116032E-01 1.1316381228E-01 -1.6485567775E-03 -9.8151070450E-04 |
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8 5.7008202738E-02 1.1316379791E-01 -1.5830910508E-01 1.6733965622E-03 1.1842231955E-03 |
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9 -7.1734575351E-02 -2.1289712447E-02 -7.7144027878E-02 -1.4874656620E-02 -8.9246273506E-03 |
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10 -2.1289669385E-02 -5.9462115086E-02 -5.8048812159E-02 -6.2501434377E-04 1.7432106214E-05 |
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11 -7.7143867707E-02 -5.8048774107E-02 -2.5377698527E-01 -2.2641275020E-03 -6.0733966207E-04 |
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12 -7.1734900154E-02 7.7454583479E-02 2.0132790190E-02 -1.4874651446E-02 3.2467074451E-02 |
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13 7.7454422495E-02 -2.5547116451E-01 -5.5114568815E-02 2.2731759983E-03 -2.0336583113E-03 |
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14 2.0132744638E-02 -5.5114592448E-02 -5.7768143367E-02 5.9102415832E-04 -5.7681327417E-04 |
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5 6 7 8 9 |
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0 1.3206793443E-07 -7.1733839407E-02 -5.6161183538E-02 5.7008202738E-02 -7.1734575351E-02 |
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1 -9.6670189178E-09 -5.6161287709E-02 -1.5492116032E-01 1.1316379791E-01 -2.1289712447E-02 |
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2 -4.3442747837E-02 5.7008315131E-02 1.1316381228E-01 -1.5830910508E-01 -7.7144027878E-02 |
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3 -1.0713789465E-07 -1.4874636926E-02 -1.6485567775E-03 1.6733965622E-03 -1.4874656620E-02 |
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4 -6.1757220961E-08 -2.3542514267E-02 -9.8151070450E-04 1.1842231955E-03 -8.9246273506E-03 |
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5 4.6441107085E-02 2.3897558740E-02 1.1842547839E-03 -1.0169431892E-03 -3.2337164017E-02 |
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6 2.3897558740E-02 7.9358259250E-02 6.5343154941E-02 -6.6328653384E-02 3.6258428420E-03 |
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7 1.1842547839E-03 6.5343154941E-02 1.7614546490E-01 -1.3166436950E-01 2.4437918892E-03 |
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8 -1.0169431892E-03 -6.6328653384E-02 -1.3166436950E-01 1.8008726052E-01 9.9401130438E-03 |
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9 -3.2337164017E-02 3.6258428420E-03 2.4437918892E-03 9.9401130438E-03 7.9358947320E-02 |
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10 -6.0756496012E-04 6.9751642011E-03 4.8745925129E-03 2.1168626472E-02 2.4770458157E-02 |
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11 -2.0159862303E-03 -7.4919127771E-03 -4.3037037576E-03 -2.5373371238E-02 8.9755942634E-02 |
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12 8.4395802803E-03 3.6258575186E-03 -9.9755627888E-03 -2.2947274765E-03 3.6259250755E-03 |
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13 -5.7661955222E-04 7.3867085647E-03 -2.5114204535E-02 -3.8547822493E-03 3.0006239868E-03 |
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14 3.5149897336E-05 -7.0865402046E-03 2.1617527214E-02 4.6153930316E-03 9.7865512730E-03 |
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10 11 12 13 14 |
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0 -2.1289669385E-02 -7.7143867707E-02 -7.1734900154E-02 7.7454422495E-02 2.0132744638E-02 |
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1 -5.9462115086E-02 -5.8048774107E-02 7.7454583479E-02 -2.5547116451E-01 -5.5114592448E-02 |
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2 -5.8048812159E-02 -2.5377698527E-01 2.0132790190E-02 -5.5114568815E-02 -5.7768143367E-02 |
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3 -6.2501434377E-04 -2.2641275020E-03 -1.4874651446E-02 2.2731759983E-03 5.9102415832E-04 |
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4 1.7432106214E-05 -6.0733966207E-04 3.2467074451E-02 -2.0336583113E-03 -5.7681327417E-04 |
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5 -6.0756496012E-04 -2.0159862303E-03 8.4395802803E-03 -5.7661955222E-04 3.5149897336E-05 |
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6 6.9751642011E-03 -7.4919127771E-03 3.6258575186E-03 7.3867085647E-03 -7.0865402046E-03 |
||||
7 4.8745925129E-03 -4.3037037576E-03 -9.9755627888E-03 -2.5114204535E-02 2.1617527214E-02 |
||||
8 2.1168626472E-02 -2.5373371238E-02 -2.2947274765E-03 -3.8547822493E-03 4.6153930316E-03 |
||||
9 2.4770458157E-02 8.9755942634E-02 3.6259250755E-03 3.0006239868E-03 9.7865512730E-03 |
||||
10 6.5079793563E-02 6.7539019241E-02 -9.8303155390E-03 -1.0508688577E-02 -3.0050216659E-02 |
||||
11 6.7539019241E-02 2.9116129859E-01 -2.8537771275E-03 -4.5777014462E-03 -9.9903027647E-03 |
||||
12 -9.8303155390E-03 -2.8537771275E-03 7.9359252291E-02 -9.0117197664E-02 -2.3424369102E-02 |
||||
13 -1.0508688577E-02 -4.5777014462E-03 -9.0117197664E-02 2.9313239407E-01 6.4125091508E-02 |
||||
14 -3.0050216659E-02 -9.9903027647E-03 -2.3424369102E-02 6.4125091508E-02 6.3108869270E-02 |
||||
|
||||
$vibrational_frequencies |
||||
15 |
||||
0 0.000000 |
||||
1 0.000000 |
||||
2 0.000000 |
||||
3 0.000000 |
||||
4 0.000000 |
||||
5 0.000000 |
||||
6 1385.802989 |
||||
7 1385.804694 |
||||
8 1385.819131 |
||||
9 1557.265928 |
||||
10 1557.278661 |
||||
11 3090.006354 |
||||
12 3103.914034 |
||||
13 3103.936524 |
||||
14 3103.959260 |
||||
|
||||
$normal_modes |
||||
15 15 |
||||
0 1 2 3 4 |
||||
0 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 |
||||
1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 |
||||
2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 |
||||
3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 |
||||
4 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 |
||||
5 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 |
||||
6 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 |
||||
7 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 |
||||
8 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 |
||||
9 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 |
||||
10 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 |
||||
11 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 |
||||
12 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 |
||||
13 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 |
||||
14 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 |
||||
5 6 7 8 9 |
||||
0 0.0000000000E+00 1.1460429268E-01 -3.4379236967E-02 -4.7849264525E-02 -6.2196180136E-08 |
||||
1 0.0000000000E+00 5.8576857374E-02 7.7750867247E-02 8.4434109433E-02 5.7988235870E-06 |
||||
2 0.0000000000E+00 -6.3442646325E-03 9.6842579071E-02 -8.4775157264E-02 5.6540900942E-06 |
||||
3 0.0000000000E+00 5.3322377490E-02 -1.5995533024E-02 -2.2262979463E-02 2.3670438248E-07 |
||||
4 0.0000000000E+00 -2.7535711067E-01 -3.6548194224E-01 -3.9692559975E-01 -3.6560167528E-01 |
||||
5 0.0000000000E+00 2.9827653543E-02 -4.5522985733E-01 3.9852923127E-01 -3.4113931628E-01 |
||||
6 0.0000000000E+00 -3.9889455056E-01 1.1846683962E-01 3.9173216657E-01 1.2781240094E-02 |
||||
7 0.0000000000E+00 2.2582223879E-03 -4.5119127032E-01 -6.5843512581E-02 3.5285840880E-01 |
||||
8 0.0000000000E+00 -2.5200659617E-01 -3.6833527333E-01 6.2452757104E-02 3.5395910859E-01 |
||||
9 0.0000000000E+00 -4.5760273347E-01 3.2700273115E-01 1.0126357845E-01 4.0172057861E-01 |
||||
10 0.0000000000E+00 -2.1431150072E-01 -2.4104848320E-01 -4.8999373348E-01 2.1441650987E-01 |
||||
11 0.0000000000E+00 2.5110611645E-01 -4.2335079059E-03 6.1322674707E-02 -2.0650819767E-01 |
||||
12 0.0000000000E+00 -5.6241255314E-01 -1.9822236936E-02 9.9423500526E-02 -4.1450131430E-01 |
||||
13 0.0000000000E+00 -2.1057238274E-01 1.3126766153E-01 -5.3326527601E-02 -2.0174234028E-01 |
||||
14 0.0000000000E+00 4.6669019129E-02 -3.2614602137E-01 4.8784852530E-01 1.9362103306E-01 |
||||
10 11 12 13 14 |
||||
0 -1.1685424666E-06 1.0305848845E-04 -1.6400025343E-02 -3.1979547838E-03 8.5675284564E-02 |
||||
1 -5.0070919903E-07 5.4593202416E-05 -5.8809524764E-02 -6.3052970933E-02 -1.3611266360E-02 |
||||
2 7.9760804626E-07 -4.9746676876E-05 6.2385950041E-02 -6.0279016142E-02 9.6922378022E-03 |
||||
3 -1.3626230096E-06 4.9897892641E-01 1.6230624130E-01 3.1593465320E-02 -8.4545192635E-01 |
||||
4 3.4111349028E-01 2.6482553553E-05 -2.7197780136E-02 -2.9159539116E-02 -6.2950067490E-03 |
||||
5 -3.6557650895E-01 -2.3880077608E-05 2.8851914775E-02 -2.7876771652E-02 4.4822877101E-03 |
||||
6 -4.7122878139E-01 -1.6697405729E-01 2.8914304946E-01 6.4174313555E-03 -5.0797945399E-03 |
||||
7 1.2657588124E-01 -3.3151699796E-01 5.6180656381E-01 -1.3489457042E-02 -9.5034841166E-02 |
||||
8 -1.0916974631E-01 3.3651927657E-01 -5.6903524917E-01 -4.3792105404E-02 9.4560503801E-02 |
||||
9 2.4669155397E-01 -1.6662718301E-01 -1.3331926298E-01 2.4512947958E-01 -7.7040068406E-02 |
||||
10 -4.3392019027E-01 -1.2539328656E-01 -1.2181111507E-01 1.5640546240E-01 -9.4081351994E-02 |
||||
11 2.9276305623E-02 -4.5446595783E-01 -3.1396261364E-01 6.4450414089E-01 -3.1360477361E-01 |
||||
12 2.2455251402E-01 -1.6660569754E-01 -1.2271266231E-01 -2.4503458766E-01 -9.3307023098E-02 |
||||
13 -3.3763214961E-02 4.5623328713E-01 2.8795749205E-01 6.3756221815E-01 3.5759862079E-01 |
||||
14 4.4546044560E-01 1.1856332655E-01 1.1077526755E-01 1.4542987792E-01 9.9072430276E-02 |
||||
|
||||
# |
||||
# The atoms: label mass x y z (in bohrs) |
||||
# |
||||
$atoms |
||||
5 |
||||
C 12.01100 2.018492210263 0.132035672370 0.041192324579 |
||||
H 1.00800 4.063478598403 0.132037299586 0.041191297887 |
||||
H 1.00800 1.336837066645 -1.221049384893 1.414683138767 |
||||
H 1.00800 1.336828145995 -0.380899654918 -1.817355859331 |
||||
H 1.00800 1.336824342127 1.998051892739 0.526250349434 |
||||
|
||||
$actual_temperature |
||||
0.000000 |
||||
|
||||
$frequency_scale_factor |
||||
1.000000 |
||||
|
||||
$dipole_derivatives |
||||
15 |
||||
-0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 |
||||
0.0000000000E+00 -0.0000000000E+00 0.0000000000E+00 |
||||
0.0000000000E+00 0.0000000000E+00 -0.0000000000E+00 |
||||
-2.0000000000E-01 0.0000000000E+00 0.0000000000E+00 |
||||
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 |
||||
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 |
||||
0.0000000000E+00 -0.0000000000E+00 0.0000000000E+00 |
||||
-0.0000000000E+00 -0.0000000000E+00 2.0000000000E-01 |
||||
0.0000000000E+00 2.0000000000E-01 -0.0000000000E+00 |
||||
0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00 |
||||
-0.0000000000E+00 0.0000000000E+00 -0.0000000000E+00 |
||||
-0.0000000000E+00 -0.0000000000E+00 -2.0000000000E-01 |
||||
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 |
||||
0.0000000000E+00 -2.0000000000E-01 -0.0000000000E+00 |
||||
0.0000000000E+00 -0.0000000000E+00 0.0000000000E+00 |
||||
|
||||
# |
||||
# The IR spectrum |
||||
# wavenumber eps Int TX TY TZ |
||||
# |
||||
$ir_spectrum |
||||
15 |
||||
0.00 0.00000000 0.00000000 0.000000 0.000000 0.000000 |
||||
0.00 0.00000000 0.00000000 0.000000 0.000000 0.000000 |
||||
0.00 0.00000000 0.00000000 0.000000 0.000000 0.000000 |
||||
0.00 0.00000000 0.00000000 0.000000 0.000000 0.000000 |
||||
0.00 0.00000000 0.00000000 0.000000 0.000000 0.000000 |
||||
0.00 0.00000000 0.00000000 0.000000 0.000000 0.000000 |
||||
1385.80 0.00043085 2.17736113 -0.002037 -0.001583 -0.009506 |
||||
1385.80 0.00291380 14.72516324 0.000611 -0.019085 -0.017074 |
||||
1385.82 0.00019488 0.98483488 0.000850 0.004423 -0.004858 |
||||
1557.27 0.00475914 24.05072327 -0.000000 0.021765 0.021908 |
||||
1557.28 0.00011600 0.58621836 0.000000 -0.002953 0.003811 |
||||
3090.01 0.00213139 10.77118066 -0.013874 -0.003329 0.003419 |
||||
3103.91 0.01079707 54.56396020 -0.004326 -0.022844 0.023344 |
||||
3103.94 0.00634783 32.07932697 -0.000842 -0.018162 -0.017539 |
||||
3103.96 0.00587823 29.70617211 0.022536 -0.007011 0.005826 |
||||
|
||||
|
||||
$end |
||||
|
||||
@ -0,0 +1,13 @@ |
||||
#CMMDE generated Orca input file |
||||
!XTB2 Numfreq |
||||
%pal |
||||
nprocs 1 |
||||
end |
||||
|
||||
*xyzfile 0 1 ../cmmd.xyz |
||||
|
||||
%freq |
||||
scalfreq 1 |
||||
Temp 298.15 |
||||
Pressure 1.0 |
||||
end |
||||
@ -0,0 +1,711 @@ |
||||
|
||||
***************** |
||||
* O R C A * |
||||
***************** |
||||
|
||||
#, |
||||
### |
||||
#### |
||||
##### |
||||
###### |
||||
########, |
||||
,,################,,,,, |
||||
,,#################################,, |
||||
,,##########################################,, |
||||
,#########################################, ''#####, |
||||
,#############################################,, '####, |
||||
,##################################################,,,,####, |
||||
,###########'''' ''''############################### |
||||
,#####'' ,,,,##########,,,, '''####''' '#### |
||||
,##' ,,,,###########################,,, '## |
||||
' ,,###'''' '''############,,, |
||||
,,##'' '''############,,,, ,,,,,,###'' |
||||
,#'' '''#######################''' |
||||
' ''''####'''' |
||||
,#######, #######, ,#######, ## |
||||
,#' '#, ## ## ,#' '#, #''# ###### ,####, |
||||
## ## ## ,#' ## #' '# # #' '# |
||||
## ## ####### ## ,######, #####, # # |
||||
'#, ,#' ## ## '#, ,#' ,# #, ## #, ,# |
||||
'#######' ## ## '#######' #' '# #####' # '####' |
||||
|
||||
|
||||
|
||||
####################################################### |
||||
# -***- # |
||||
# Department of theory and spectroscopy # |
||||
# Directorship and core code : Frank Neese # |
||||
# Max Planck Institute fuer Kohlenforschung # |
||||
# Kaiser Wilhelm Platz 1 # |
||||
# D-45470 Muelheim/Ruhr # |
||||
# Germany # |
||||
# # |
||||
# All rights reserved # |
||||
# -***- # |
||||
####################################################### |
||||
|
||||
|
||||
Program Version 5.0.2 - RELEASE - |
||||
|
||||
|
||||
With contributions from (in alphabetic order): |
||||
Daniel Aravena : Magnetic Suceptibility |
||||
Michael Atanasov : Ab Initio Ligand Field Theory (pilot matlab implementation) |
||||
Alexander A. Auer : GIAO ZORA, VPT2 properties, NMR spectrum |
||||
Ute Becker : Parallelization |
||||
Giovanni Bistoni : ED, misc. LED, open-shell LED, HFLD |
||||
Martin Brehm : Molecular dynamics |
||||
Dmytro Bykov : SCF Hessian |
||||
Vijay G. Chilkuri : MRCI spin determinant printing, contributions to CSF-ICE |
||||
Dipayan Datta : RHF DLPNO-CCSD density |
||||
Achintya Kumar Dutta : EOM-CC, STEOM-CC |
||||
Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI |
||||
Miquel Garcia : C-PCM and meta-GGA Hessian, CC/C-PCM, Gaussian charge scheme |
||||
Yang Guo : DLPNO-NEVPT2, F12-NEVPT2, CIM, IAO-localization |
||||
Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods |
||||
Benjamin Helmich-Paris : MC-RPA, TRAH-SCF, COSX integrals |
||||
Lee Huntington : MR-EOM, pCC |
||||
Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM |
||||
Marcus Kettner : VPT2 |
||||
Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density, CASPT2, CASPT2-K |
||||
Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian |
||||
Martin Krupicka : Initial AUTO-CI |
||||
Lucas Lang : DCDCAS |
||||
Marvin Lechner : AUTO-CI (C++ implementation), FIC-MRCC |
||||
Dagmar Lenk : GEPOL surface, SMD |
||||
Dimitrios Liakos : Extrapolation schemes; Compound Job, initial MDCI parallelization |
||||
Dimitrios Manganas : Further ROCIS development; embedding schemes |
||||
Dimitrios Pantazis : SARC Basis sets |
||||
Anastasios Papadopoulos: AUTO-CI, single reference methods and gradients |
||||
Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA, ECA, R-Raman, ABS, FL, XAS/XES, NRVS |
||||
Peter Pinski : DLPNO-MP2, DLPNO-MP2 Gradient |
||||
Christoph Reimann : Effective Core Potentials |
||||
Marius Retegan : Local ZFS, SOC |
||||
Christoph Riplinger : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples |
||||
Tobias Risthaus : Range-separated hybrids, TD-DFT gradient, RPA, STAB |
||||
Michael Roemelt : Original ROCIS implementation |
||||
Masaaki Saitow : Open-shell DLPNO-CCSD energy and density |
||||
Barbara Sandhoefer : DKH picture change effects |
||||
Avijit Sen : IP-ROCIS |
||||
Kantharuban Sivalingam : CASSCF convergence, NEVPT2, FIC-MRCI |
||||
Bernardo de Souza : ESD, SOC TD-DFT |
||||
Georgi Stoychev : AutoAux, RI-MP2 NMR, DLPNO-MP2 response |
||||
Willem Van den Heuvel : Paramagnetic NMR |
||||
Boris Wezisla : Elementary symmetry handling |
||||
Frank Wennmohs : Technical directorship |
||||
|
||||
|
||||
We gratefully acknowledge several colleagues who have allowed us to |
||||
interface, adapt or use parts of their codes: |
||||
Stefan Grimme, W. Hujo, H. Kruse, P. Pracht, : VdW corrections, initial TS optimization, |
||||
C. Bannwarth, S. Ehlert DFT functionals, gCP, sTDA/sTD-DF |
||||
Ed Valeev, F. Pavosevic, A. Kumar : LibInt (2-el integral package), F12 methods |
||||
Garnet Chan, S. Sharma, J. Yang, R. Olivares : DMRG |
||||
Ulf Ekstrom : XCFun DFT Library |
||||
Mihaly Kallay : mrcc (arbitrary order and MRCC methods) |
||||
Jiri Pittner, Ondrej Demel : Mk-CCSD |
||||
Frank Weinhold : gennbo (NPA and NBO analysis) |
||||
Christopher J. Cramer and Donald G. Truhlar : smd solvation model |
||||
Lars Goerigk : TD-DFT with DH, B97 family of functionals |
||||
V. Asgeirsson, H. Jonsson : NEB implementation |
||||
FAccTs GmbH : IRC, NEB, NEB-TS, DLPNO-Multilevel, CI-OPT |
||||
MM, QMMM, 2- and 3-layer-ONIOM, Crystal-QMMM, |
||||
LR-CPCM, SF, NACMEs, symmetry and pop. for TD-DFT, |
||||
nearIR, NL-DFT gradient (VV10), updates on ESD, |
||||
ML-optimized integration grids |
||||
S Lehtola, MJT Oliveira, MAL Marques : LibXC Library |
||||
Liviu Ungur et al : ANISO software |
||||
|
||||
|
||||
Your calculation uses the libint2 library for the computation of 2-el integrals |
||||
For citations please refer to: http://libint.valeyev.net |
||||
|
||||
Your ORCA version has been built with support for libXC version: 5.1.0 |
||||
For citations please refer to: https://tddft.org/programs/libxc/ |
||||
|
||||
This ORCA versions uses: |
||||
CBLAS interface : Fast vector & matrix operations |
||||
LAPACKE interface : Fast linear algebra routines |
||||
SCALAPACK package : Parallel linear algebra routines |
||||
Shared memory : Shared parallel matrices |
||||
BLAS/LAPACK : OpenBLAS 0.3.15 USE64BITINT DYNAMIC_ARCH NO_AFFINITY SkylakeX SINGLE_THREADED |
||||
Core in use : SkylakeX |
||||
Copyright (c) 2011-2014, The OpenBLAS Project |
||||
|
||||
|
||||
|
||||
|
||||
*************************************** |
||||
The coordinates will be read from file: ../cmmd.xyz |
||||
*************************************** |
||||
|
||||
|
||||
Your calculation utilizes the semiempirical GFN2-xTB method |
||||
Please cite in your paper: |
||||
C. Bannwarth, Ehlert S., S. Grimme, J. Chem. Theory Comput., 15, (2019), 1652. |
||||
|
||||
|
||||
================================================================================ |
||||
|
||||
================================================================================ |
||||
WARNINGS |
||||
Please study these warnings very carefully! |
||||
================================================================================ |
||||
|
||||
WARNING: Gradients needed for Numerical Frequencies |
||||
===> : Setting RunTyp to EnGrad |
||||
|
||||
WARNING: Found dipole moment calculation with XTB calculation |
||||
===> : Switching off dipole moment calculation |
||||
|
||||
|
||||
WARNING: TRAH-SCF for XTB is not implemented! |
||||
===> : Turning TRAH off! |
||||
|
||||
================================================================================ |
||||
INPUT FILE |
||||
================================================================================ |
||||
NAME = cmmd.in |
||||
| 1> #CMMDE generated Orca input file |
||||
| 2> !XTB2 Numfreq |
||||
| 3> %pal |
||||
| 4> nprocs 1 |
||||
| 5> end |
||||
| 6> |
||||
| 7> *xyzfile 0 1 ../cmmd.xyz |
||||
| 8> |
||||
| 9> %freq |
||||
| 10> scalfreq 1 |
||||
| 11> Temp 298.15 |
||||
| 12> Pressure 1.0 |
||||
| 13> end |
||||
| 14> |
||||
| 15> ****END OF INPUT**** |
||||
================================================================================ |
||||
|
||||
******************************* |
||||
* Energy+Gradient Calculation * |
||||
******************************* |
||||
|
||||
----------------------------------------------------------- |
||||
| ===================== | |
||||
| x T B | |
||||
| ===================== | |
||||
| S. Grimme | |
||||
| Mulliken Center for Theoretical Chemistry | |
||||
| University of Bonn | |
||||
| Aditya W. Sakti | |
||||
| Departemen Kimia | |
||||
| Universitas Pertamina | |
||||
----------------------------------------------------------- |
||||
|
||||
* xtb version 6.4.1 (060166e8e329d5f5f0e407f406ce482635821d54) compiled by '@Linux' on 12/03/2021 |
||||
|
||||
xtb is free software: you can redistribute it and/or modify it under |
||||
the terms of the GNU Lesser General Public License as published by |
||||
the Free Software Foundation, either version 3 of the License, or |
||||
(at your option) any later version. |
||||
|
||||
xtb is distributed in the hope that it will be useful, |
||||
but WITHOUT ANY WARRANTY; without even the implied warranty of |
||||
MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the |
||||
GNU Lesser General Public License for more details. |
||||
|
||||
Cite this work as: |
||||
* C. Bannwarth, E. Caldeweyher, S. Ehlert, A. Hansen, P. Pracht, |
||||
J. Seibert, S. Spicher, S. Grimme, WIREs Comput. Mol. Sci., 2020, 11, |
||||
e01493. DOI: 10.1002/wcms.1493 |
||||
|
||||
for GFN2-xTB: |
||||
* C. Bannwarth, S. Ehlert and S. Grimme., J. Chem. Theory Comput., 2019, |
||||
15, 1652-1671. DOI: 10.1021/acs.jctc.8b01176 |
||||
for GFN1-xTB: |
||||
* S. Grimme, C. Bannwarth, P. Shushkov, J. Chem. Theory Comput., 2017, |
||||
13, 1989-2009. DOI: 10.1021/acs.jctc.7b00118 |
||||
for GFN0-xTB: |
||||
* P. Pracht, E. Caldeweyher, S. Ehlert, S. Grimme, ChemRxiv, 2019, preprint. |
||||
DOI: 10.26434/chemrxiv.8326202.v1 |
||||
for GFN-FF: |
||||
* S. Spicher and S. Grimme, Angew. Chem. Int. Ed., 2020, 59, 15665-15673. |
||||
DOI: 10.1002/anie.202004239 |
||||
|
||||
for ALPB and GBSA implicit solvation: |
||||
* S. Ehlert, M. Stahn, S. Spicher, S. Grimme, J. Chem. Theory Comput., |
||||
2021, 17, 4250-4261. DOI: 10.1021/acs.jctc.1c00471 |
||||
|
||||
for DFT-D4: |
||||
* E. Caldeweyher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2017, |
||||
147, 034112. DOI: 10.1063/1.4993215 |
||||
* E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher, |
||||
C. Bannwarth and S. Grimme, J. Chem. Phys., 2019, 150, 154122. |
||||
DOI: 10.1063/1.5090222 |
||||
* E. Caldeweyher, J.-M. Mewes, S. Ehlert and S. Grimme, Phys. Chem. Chem. Phys. |
||||
2020, 22, 8499-8512. DOI: 10.1039/D0CP00502A |
||||
|
||||
for sTDA-xTB: |
||||
* S. Grimme and C. Bannwarth, J. Chem. Phys., 2016, 145, 054103. |
||||
DOI: 10.1063/1.4959605 |
||||
|
||||
in the mass-spec context: |
||||
* V. Asgeirsson, C. Bauer and S. Grimme, Chem. Sci., 2017, 8, 4879. |
||||
DOI: 10.1039/c7sc00601b |
||||
* J. Koopman and S. Grimme, ACS Omega 2019, 4, 12, 15120-15133. |
||||
DOI: 10.1021/acsomega.9b02011 |
||||
|
||||
for metadynamics refer to: |
||||
* S. Grimme, J. Chem. Theory Comput., 2019, 155, 2847-2862 |
||||
DOI: 10.1021/acs.jctc.9b00143 |
||||
|
||||
for SPH calculations refer to: |
||||
* S. Spicher and S. Grimme, J. Chem. Theory Comput., 2021, 17, 1701-1714 |
||||
DOI: 10.1021/acs.jctc.0c01306 |
||||
|
||||
with help from (in alphabetical order) |
||||
P. Atkinson, C. Bannwarth, F. Bohle, G. Brandenburg, E. Caldeweyher |
||||
M. Checinski, S. Dohm, S. Ehlert, S. Ehrlich, I. Gerasimov, J. Koopman |
||||
C. Lavigne, S. Lehtola, F. März, M. Müller, F. Musil, H. Neugebauer |
||||
J. Pisarek, C. Plett, P. Pracht, J. Seibert, P. Shushkov, S. Spicher |
||||
M. Stahn, M. Steiner, T. Strunk, J. Stückrath, T. Rose, and J. Unsleber |
||||
|
||||
* started run on 2022/07/22 at 20:31:34.411 |
||||
|
||||
------------------------------------------------- |
||||
| Calculation Setup | |
||||
------------------------------------------------- |
||||
|
||||
program call : /home/adit/opt/orca/otool_xtb cmmd_XTB.xyz --grad -c 0 -u 0 -P 1 --namespace cmmd --input cmmd_XTB.input.tmp --acc 1.000000 |
||||
hostname : compute |
||||
calculation namespace : cmmd |
||||
coordinate file : cmmd_XTB.xyz |
||||
number of atoms : 5 |
||||
number of electrons : 8 |
||||
charge : 0 |
||||
spin : 0.0 |
||||
first test random number : 0.60690392607394 |
||||
|
||||
ID Z sym. atoms |
||||
1 6 C 1 |
||||
2 1 H 2-5 |
||||
|
||||
------------------------------------------------- |
||||
| G F N 2 - x T B | |
||||
------------------------------------------------- |
||||
|
||||
Reference 10.1021/acs.jctc.8b01176 |
||||
* Hamiltonian: |
||||
H0-scaling (s, p, d) 1.850000 2.230000 2.230000 |
||||
zeta-weighting 0.500000 |
||||
* Dispersion: |
||||
s8 2.700000 |
||||
a1 0.520000 |
||||
a2 5.000000 |
||||
s9 5.000000 |
||||
* Repulsion: |
||||
kExp 1.500000 1.000000 |
||||
rExp 1.000000 |
||||
* Coulomb: |
||||
alpha 2.000000 |
||||
third order shell-resolved |
||||
anisotropic true |
||||
a3 3.000000 |
||||
a5 4.000000 |
||||
cn-shift 1.200000 |
||||
cn-exp 4.000000 |
||||
max-rad 5.000000 |
||||
|
||||
|
||||
................................................... |
||||
: SETUP : |
||||
:.................................................: |
||||
: # basis functions 8 : |
||||
: # atomic orbitals 8 : |
||||
: # shells 6 : |
||||
: # electrons 8 : |
||||
: max. iterations 250 : |
||||
: Hamiltonian GFN2-xTB : |
||||
: restarted? false : |
||||
: GBSA solvation false : |
||||
: PC potential false : |
||||
: electronic temp. 300.0000000 K : |
||||
: accuracy 1.0000000 : |
||||
: -> integral cutoff 0.2500000E+02 : |
||||
: -> integral neglect 0.1000000E-07 : |
||||
: -> SCF convergence 0.1000000E-05 Eh : |
||||
: -> wf. convergence 0.1000000E-03 e : |
||||
: Broyden damping 0.4000000 : |
||||
................................................... |
||||
|
||||
iter E dE RMSdq gap omega full diag |
||||
1 -4.2352961 -0.423530E+01 0.243E+00 17.75 0.0 T |
||||
2 -4.2472613 -0.119651E-01 0.928E-01 17.57 1.0 T |
||||
3 -4.2474252 -0.163901E-03 0.500E-01 17.46 1.0 T |
||||
4 -4.2474673 -0.421128E-04 0.924E-02 17.36 1.0 T |
||||
5 -4.2474672 0.111480E-06 0.698E-03 17.35 6.4 T |
||||
6 -4.2474673 -0.145702E-06 0.191E-04 17.35 233.9 T |
||||
7 -4.2474673 -0.109869E-09 0.432E-06 17.35 10350.2 T |
||||
|
||||
*** convergence criteria satisfied after 7 iterations *** |
||||
|
||||
# Occupation Energy/Eh Energy/eV |
||||
------------------------------------------------------------- |
||||
1 2.0000 -0.5818361 -15.8326 |
||||
2 2.0000 -0.4674583 -12.7202 |
||||
3 2.0000 -0.4674579 -12.7202 |
||||
4 2.0000 -0.4674579 -12.7202 (HOMO) |
||||
5 0.1702647 4.6331 (LUMO) |
||||
6 0.2292565 6.2384 |
||||
7 0.2292569 6.2384 |
||||
8 0.2292585 6.2384 |
||||
------------------------------------------------------------- |
||||
HL-Gap 0.6377226 Eh 17.3533 eV |
||||
Fermi-level -0.1485966 Eh -4.0435 eV |
||||
|
||||
SCC (total) 0 d, 0 h, 0 min, 0.023 sec |
||||
SCC setup ... 0 min, 0.000 sec ( 0.165%) |
||||
Dispersion ... 0 min, 0.000 sec ( 0.028%) |
||||
classical contributions ... 0 min, 0.000 sec ( 0.021%) |
||||
integral evaluation ... 0 min, 0.000 sec ( 0.275%) |
||||
iterations ... 0 min, 0.023 sec ( 97.223%) |
||||
molecular gradient ... 0 min, 0.000 sec ( 1.597%) |
||||
printout ... 0 min, 0.000 sec ( 0.655%) |
||||
|
||||
::::::::::::::::::::::::::::::::::::::::::::::::::::: |
||||
:: SUMMARY :: |
||||
::::::::::::::::::::::::::::::::::::::::::::::::::::: |
||||
:: total energy -4.175218519975 Eh :: |
||||
:: gradient norm 0.000006627564 Eh/a0 :: |
||||
:: HOMO-LUMO gap 17.353313970090 eV :: |
||||
::.................................................:: |
||||
:: SCC energy -4.247467308188 Eh :: |
||||
:: -> isotropic ES 0.002035567944 Eh :: |
||||
:: -> anisotropic ES 0.002321540929 Eh :: |
||||
:: -> anisotropic XC 0.003585096736 Eh :: |
||||
:: -> dispersion -0.000661011606 Eh :: |
||||
:: repulsion energy 0.072248782622 Eh :: |
||||
:: add. restraining 0.000000000000 Eh :: |
||||
:: total charge 0.000000000000 e :: |
||||
::::::::::::::::::::::::::::::::::::::::::::::::::::: |
||||
|
||||
|
||||
Property printout bound to 'properties.out' |
||||
|
||||
------------------------------------------------- |
||||
| TOTAL ENERGY -4.175218519975 Eh | |
||||
| GRADIENT NORM 0.000006627564 Eh/α | |
||||
| HOMO-LUMO GAP 17.353313970090 eV | |
||||
------------------------------------------------- |
||||
|
||||
------------------------------------------------------------------------ |
||||
* finished run on 2022/07/22 at 20:31:34.439 |
||||
------------------------------------------------------------------------ |
||||
total: |
||||
* wall-time: 0 d, 0 h, 0 min, 0.028 sec |
||||
* cpu-time: 0 d, 0 h, 0 min, 0.007 sec |
||||
* ratio c/w: 0.264 speedup |
||||
SCF: |
||||
* wall-time: 0 d, 0 h, 0 min, 0.023 sec |
||||
* cpu-time: 0 d, 0 h, 0 min, 0.003 sec |
||||
* ratio c/w: 0.126 speedup |
||||
|
||||
|
||||
------------------------- -------------------- |
||||
FINAL SINGLE POINT ENERGY -4.175218519980 |
||||
------------------------- -------------------- |
||||
|
||||
|
||||
---------------------------------------------------------------------------- |
||||
ORCA NUMERICAL FREQUENCIES |
||||
---------------------------------------------------------------------------- |
||||
|
||||
Number of atoms ... 5 |
||||
Central differences ... used |
||||
Number of displacements ... 30 |
||||
Numerical increment ... 5.000e-03 bohr |
||||
IR-spectrum generation ... on |
||||
Raman-spectrum generation ... off |
||||
Surface Crossing Hessian ... off |
||||
|
||||
The output will be reduced. Please look at the following files: |
||||
SCF program output ... >cmmd.lastscf |
||||
Integral program output ... >cmmd.lastint |
||||
Gradient program output ... >cmmd.lastgrad |
||||
Dipole moment program output ... >cmmd.lastmom |
||||
AutoCI program output ... >cmmd.lastautoci |
||||
|
||||
<< Calculating on displaced geometry 1 (of 30) >> |
||||
<< Calculating on displaced geometry 2 (of 30) >> |
||||
<< Calculating on displaced geometry 3 (of 30) >> |
||||
<< Calculating on displaced geometry 4 (of 30) >> |
||||
<< Calculating on displaced geometry 5 (of 30) >> |
||||
<< Calculating on displaced geometry 6 (of 30) >> |
||||
<< Calculating on displaced geometry 7 (of 30) >> |
||||
<< Calculating on displaced geometry 8 (of 30) >> |
||||
<< Calculating on displaced geometry 9 (of 30) >> |
||||
<< Calculating on displaced geometry 10 (of 30) >> |
||||
<< Calculating on displaced geometry 11 (of 30) >> |
||||
<< Calculating on displaced geometry 12 (of 30) >> |
||||
<< Calculating on displaced geometry 13 (of 30) >> |
||||
<< Calculating on displaced geometry 14 (of 30) >> |
||||
<< Calculating on displaced geometry 15 (of 30) >> |
||||
<< Calculating on displaced geometry 16 (of 30) >> |
||||
<< Calculating on displaced geometry 17 (of 30) >> |
||||
<< Calculating on displaced geometry 18 (of 30) >> |
||||
<< Calculating on displaced geometry 19 (of 30) >> |
||||
<< Calculating on displaced geometry 20 (of 30) >> |
||||
<< Calculating on displaced geometry 21 (of 30) >> |
||||
<< Calculating on displaced geometry 22 (of 30) >> |
||||
<< Calculating on displaced geometry 23 (of 30) >> |
||||
<< Calculating on displaced geometry 24 (of 30) >> |
||||
<< Calculating on displaced geometry 25 (of 30) >> |
||||
<< Calculating on displaced geometry 26 (of 30) >> |
||||
<< Calculating on displaced geometry 27 (of 30) >> |
||||
<< Calculating on displaced geometry 28 (of 30) >> |
||||
<< Calculating on displaced geometry 29 (of 30) >> |
||||
<< Calculating on displaced geometry 30 (of 30) >> |
||||
|
||||
----------------------- |
||||
VIBRATIONAL FREQUENCIES |
||||
----------------------- |
||||
|
||||
Scaling factor for frequencies = 1.000000000 (already applied!) |
||||
|
||||
0: 0.00 cm**-1 |
||||
1: 0.00 cm**-1 |
||||
2: 0.00 cm**-1 |
||||
3: 0.00 cm**-1 |
||||
4: 0.00 cm**-1 |
||||
5: 0.00 cm**-1 |
||||
6: 1385.80 cm**-1 |
||||
7: 1385.80 cm**-1 |
||||
8: 1385.82 cm**-1 |
||||
9: 1557.27 cm**-1 |
||||
10: 1557.28 cm**-1 |
||||
11: 3090.01 cm**-1 |
||||
12: 3103.91 cm**-1 |
||||
13: 3103.94 cm**-1 |
||||
14: 3103.96 cm**-1 |
||||
|
||||
|
||||
------------ |
||||
NORMAL MODES |
||||
------------ |
||||
|
||||
These modes are the cartesian displacements weighted by the diagonal matrix |
||||
M(i,i)=1/sqrt(m[i]) where m[i] is the mass of the displaced atom |
||||
Thus, these vectors are normalized but *not* orthogonal |
||||
|
||||
0 1 2 3 4 5 |
||||
0 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 |
||||
1 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 |
||||
2 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 |
||||
3 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 |
||||
4 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 |
||||
5 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 |
||||
6 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 |
||||
7 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 |
||||
8 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 |
||||
9 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 |
||||
10 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 |
||||
11 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 |
||||
12 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 |
||||
13 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 |
||||
14 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 |
||||
6 7 8 9 10 11 |
||||
0 0.114604 -0.034379 -0.047849 -0.000000 -0.000001 0.000103 |
||||
1 0.058577 0.077751 0.084434 0.000006 -0.000001 0.000055 |
||||
2 -0.006344 0.096843 -0.084775 0.000006 0.000001 -0.000050 |
||||
3 0.053322 -0.015996 -0.022263 0.000000 -0.000001 0.498979 |
||||
4 -0.275357 -0.365482 -0.396926 -0.365602 0.341113 0.000026 |
||||
5 0.029828 -0.455230 0.398529 -0.341139 -0.365577 -0.000024 |
||||
6 -0.398895 0.118467 0.391732 0.012781 -0.471229 -0.166974 |
||||
7 0.002258 -0.451191 -0.065844 0.352858 0.126576 -0.331517 |
||||
8 -0.252007 -0.368335 0.062453 0.353959 -0.109170 0.336519 |
||||
9 -0.457603 0.327003 0.101264 0.401721 0.246692 -0.166627 |
||||
10 -0.214312 -0.241048 -0.489994 0.214417 -0.433920 -0.125393 |
||||
11 0.251106 -0.004234 0.061323 -0.206508 0.029276 -0.454466 |
||||
12 -0.562413 -0.019822 0.099424 -0.414501 0.224553 -0.166606 |
||||
13 -0.210572 0.131268 -0.053327 -0.201742 -0.033763 0.456233 |
||||
14 0.046669 -0.326146 0.487849 0.193621 0.445460 0.118563 |
||||
12 13 14 |
||||
0 -0.016400 -0.003198 0.085675 |
||||
1 -0.058810 -0.063053 -0.013611 |
||||
2 0.062386 -0.060279 0.009692 |
||||
3 0.162306 0.031593 -0.845452 |
||||
4 -0.027198 -0.029160 -0.006295 |
||||
5 0.028852 -0.027877 0.004482 |
||||
6 0.289143 0.006417 -0.005080 |
||||
7 0.561807 -0.013489 -0.095035 |
||||
8 -0.569035 -0.043792 0.094561 |
||||
9 -0.133319 0.245129 -0.077040 |
||||
10 -0.121811 0.156405 -0.094081 |
||||
11 -0.313963 0.644504 -0.313605 |
||||
12 -0.122713 -0.245035 -0.093307 |
||||
13 0.287957 0.637562 0.357599 |
||||
14 0.110775 0.145430 0.099072 |
||||
|
||||
|
||||
----------- |
||||
IR SPECTRUM |
||||
----------- |
||||
|
||||
Mode freq eps Int T**2 TX TY TZ |
||||
cm**-1 L/(mol*cm) km/mol a.u. |
||||
---------------------------------------------------------------------------- |
||||
6: 1385.80 0.000431 2.18 0.000097 (-0.002037 -0.001583 -0.009506) |
||||
7: 1385.80 0.002914 14.73 0.000656 ( 0.000611 -0.019085 -0.017074) |
||||
8: 1385.82 0.000195 0.98 0.000044 ( 0.000850 0.004423 -0.004858) |
||||
9: 1557.27 0.004759 24.05 0.000954 (-0.000000 0.021765 0.021908) |
||||
10: 1557.28 0.000116 0.59 0.000023 ( 0.000000 -0.002953 0.003811) |
||||
11: 3090.01 0.002131 10.77 0.000215 (-0.013874 -0.003329 0.003419) |
||||
12: 3103.91 0.010797 54.56 0.001086 (-0.004326 -0.022844 0.023344) |
||||
13: 3103.94 0.006348 32.08 0.000638 (-0.000842 -0.018162 -0.017539) |
||||
14: 3103.96 0.005878 29.71 0.000591 ( 0.022536 -0.007011 0.005826) |
||||
|
||||
* The epsilon (eps) is given for a Dirac delta lineshape. |
||||
** The dipole moment derivative (T) already includes vibrational overlap. |
||||
|
||||
The first frequency considered to be a vibration is 6 |
||||
The total number of vibrations considered is 9 |
||||
|
||||
|
||||
-------------------------- |
||||
THERMOCHEMISTRY AT 298.15K |
||||
-------------------------- |
||||
|
||||
Temperature ... 298.15 K |
||||
Pressure ... 1.00 atm |
||||
Total Mass ... 16.04 AMU |
||||
|
||||
Throughout the following assumptions are being made: |
||||
(1) The electronic state is orbitally nondegenerate |
||||
(2) There are no thermally accessible electronically excited states |
||||
(3) Hindered rotations indicated by low frequency modes are not |
||||
treated as such but are treated as vibrations and this may |
||||
cause some error |
||||
(4) All equations used are the standard statistical mechanics |
||||
equations for an ideal gas |
||||
(5) All vibrations are strictly harmonic |
||||
|
||||
freq. 1385.80 E(vib) ... 0.00 |
||||
freq. 1385.80 E(vib) ... 0.00 |
||||
freq. 1385.82 E(vib) ... 0.00 |
||||
freq. 1557.27 E(vib) ... 0.00 |
||||
freq. 1557.28 E(vib) ... 0.00 |
||||
freq. 3090.01 E(vib) ... 0.00 |
||||
freq. 3103.91 E(vib) ... 0.00 |
||||
freq. 3103.94 E(vib) ... 0.00 |
||||
freq. 3103.96 E(vib) ... 0.00 |
||||
|
||||
------------ |
||||
INNER ENERGY |
||||
------------ |
||||
|
||||
The inner energy is: U= E(el) + E(ZPE) + E(vib) + E(rot) + E(trans) |
||||
E(el) - is the total energy from the electronic structure calculation |
||||
= E(kin-el) + E(nuc-el) + E(el-el) + E(nuc-nuc) |
||||
E(ZPE) - the the zero temperature vibrational energy from the frequency calculation |
||||
E(vib) - the the finite temperature correction to E(ZPE) due to population |
||||
of excited vibrational states |
||||
E(rot) - is the rotational thermal energy |
||||
E(trans)- is the translational thermal energy |
||||
|
||||
Summary of contributions to the inner energy U: |
||||
Electronic energy ... -4.17521852 Eh |
||||
Zero point energy ... 0.04482019 Eh 28.13 kcal/mol |
||||
Thermal vibrational correction ... 0.00003140 Eh 0.02 kcal/mol |
||||
Thermal rotational correction ... 0.00141627 Eh 0.89 kcal/mol |
||||
Thermal translational correction ... 0.00141627 Eh 0.89 kcal/mol |
||||
----------------------------------------------------------------------- |
||||
Total thermal energy -4.12753439 Eh |
||||
|
||||
|
||||
Summary of corrections to the electronic energy: |
||||
(perhaps to be used in another calculation) |
||||
Total thermal correction 0.00286394 Eh 1.80 kcal/mol |
||||
Non-thermal (ZPE) correction 0.04482019 Eh 28.13 kcal/mol |
||||
----------------------------------------------------------------------- |
||||
Total correction 0.04768413 Eh 29.92 kcal/mol |
||||
|
||||
|
||||
-------- |
||||
ENTHALPY |
||||
-------- |
||||
|
||||
The enthalpy is H = U + kB*T |
||||
kB is Boltzmann's constant |
||||
Total free energy ... -4.12753439 Eh |
||||
Thermal Enthalpy correction ... 0.00094421 Eh 0.59 kcal/mol |
||||
----------------------------------------------------------------------- |
||||
Total Enthalpy ... -4.12659018 Eh |
||||
|
||||
|
||||
Note: Rotational entropy computed according to Herzberg |
||||
Infrared and Raman Spectra, Chapter V,1, Van Nostrand Reinhold, 1945 |
||||
Point Group: Td, Symmetry Number: 12 |
||||
Rotational constants in cm-1: 5.355318 5.355306 5.355302 |
||||
|
||||
Vibrational entropy computed according to the QRRHO of S. Grimme |
||||
Chem.Eur.J. 2012 18 9955 |
||||
|
||||
|
||||
------- |
||||
ENTROPY |
||||
------- |
||||
|
||||
The entropy contributions are T*S = T*(S(el)+S(vib)+S(rot)+S(trans)) |
||||
S(el) - electronic entropy |
||||
S(vib) - vibrational entropy |
||||
S(rot) - rotational entropy |
||||
S(trans)- translational entropy |
||||
The entropies will be listed as multiplied by the temperature to get |
||||
units of energy |
||||
|
||||
Electronic entropy ... 0.00000000 Eh 0.00 kcal/mol |
||||
Vibrational entropy ... 0.00003597 Eh 0.02 kcal/mol |
||||
Rotational entropy ... 0.00478798 Eh 3.00 kcal/mol |
||||
Translational entropy ... 0.01627961 Eh 10.22 kcal/mol |
||||
----------------------------------------------------------------------- |
||||
Final entropy term ... 0.02110356 Eh 13.24 kcal/mol |
||||
|
||||
In case the symmetry of your molecule has not been determined correctly |
||||
or in case you have a reason to use a different symmetry number we print |
||||
out the resulting rotational entropy values for sn=1,12 : |
||||
-------------------------------------------------------- |
||||
| sn= 1 | S(rot)= 0.00713418 Eh 4.48 kcal/mol| |
||||
| sn= 2 | S(rot)= 0.00647973 Eh 4.07 kcal/mol| |
||||
| sn= 3 | S(rot)= 0.00609689 Eh 3.83 kcal/mol| |
||||
| sn= 4 | S(rot)= 0.00582527 Eh 3.66 kcal/mol| |
||||
| sn= 5 | S(rot)= 0.00561458 Eh 3.52 kcal/mol| |
||||
| sn= 6 | S(rot)= 0.00544244 Eh 3.42 kcal/mol| |
||||
| sn= 7 | S(rot)= 0.00529689 Eh 3.32 kcal/mol| |
||||
| sn= 8 | S(rot)= 0.00517081 Eh 3.24 kcal/mol| |
||||
| sn= 9 | S(rot)= 0.00505960 Eh 3.17 kcal/mol| |
||||
| sn=10 | S(rot)= 0.00496012 Eh 3.11 kcal/mol| |
||||
| sn=11 | S(rot)= 0.00487013 Eh 3.06 kcal/mol| |
||||
| sn=12 | S(rot)= 0.00478798 Eh 3.00 kcal/mol| |
||||
-------------------------------------------------------- |
||||
|
||||
|
||||
------------------- |
||||
GIBBS FREE ENERGY |
||||
------------------- |
||||
|
||||
The Gibbs free energy is G = H - T*S |
||||
|
||||
Total enthalpy ... -4.12659018 Eh |
||||
Total entropy correction ... -0.02110356 Eh -13.24 kcal/mol |
||||
----------------------------------------------------------------------- |
||||
Final Gibbs free energy ... -4.14769375 Eh |
||||
|
||||
For completeness - the Gibbs free energy minus the electronic energy |
||||
G-E(el) ... 0.02752477 Eh 17.27 kcal/mol |
||||
|
||||
|
||||
|
||||
Timings for individual modules: |
||||
|
||||
Sum of individual times ... 63.185 sec (= 1.053 min) |
||||
Numerical frequency calculation ... 63.123 sec (= 1.052 min) 99.9 % |
||||
XTB module ... 0.061 sec (= 0.001 min) 0.1 % |
||||
****ORCA TERMINATED NORMALLY**** |
||||
TOTAL RUN TIME: 0 days 0 hours 1 minutes 3 seconds 196 msec |
||||
Binary file not shown.
@ -0,0 +1,48 @@ |
||||
------------------------------------------------------------- |
||||
----------------------- !PROPERTIES! ------------------------ |
||||
------------------------------------------------------------- |
||||
# ----------------------------------------------------------- |
||||
$ THERMOCHEMISTRY_Energies |
||||
description: The Thermochemistry energies |
||||
geom. index: 0 |
||||
prop. index: 1 |
||||
Temperature (Kelvin) : 298.1500000000 |
||||
Pressure (atm) : 1.0000000000 |
||||
Total Mass (AMU) : 16.0430000000 |
||||
Spin Degeneracy : 1.0000000000 |
||||
Electronic Energy (Hartree) : -4.1752185200 |
||||
Translational Energy (Hartree) : 0.0014162714 |
||||
Rotational Energy (Hartree) : 0.0014162714 |
||||
Vibrational Energy (Hartree) : 0.0000314005 |
||||
Number of frequencies : 15 |
||||
Scaling Factor for frequencies : 1.0000000000 |
||||
Vibrational frequencies : |
||||
0 |
||||
0 0.000000 |
||||
1 0.000000 |
||||
2 0.000000 |
||||
3 0.000000 |
||||
4 0.000000 |
||||
5 0.000000 |
||||
6 1385.802989 |
||||
7 1385.804694 |
||||
8 1385.819131 |
||||
9 1557.265928 |
||||
10 1557.278661 |
||||
11 3090.006354 |
||||
12 3103.914034 |
||||
13 3103.936524 |
||||
14 3103.959260 |
||||
Zero Point Energy (Hartree) : 0.0448201860 |
||||
Inner Energy (Hartree) : -4.1275343906 |
||||
Enthalpy (Hartree) : -4.1265901815 |
||||
Electronic entropy : 0.0000000000 |
||||
Rotational entropy : 0.0047879801 |
||||
Vibrational entropy : 0.0000359731 |
||||
Translational entropy : 0.0047879801 |
||||
Entropy : 0.0211035637 |
||||
Gibbs Energy (Hartree) : -4.1476937452 |
||||
Is Linear : false |
||||
# ------------------------------------------------------------- |
||||
----------------------- !GEOMETRIES! ------------------------ |
||||
# ------------------------------------------------------------- |
||||
@ -0,0 +1,10 @@ |
||||
#!/bin/bash |
||||
#SBATCH --nodes=1 |
||||
#SBATCH --ntasks=1 |
||||
#SBATCH --cpus-per-task=1 |
||||
#SBATCH --time=168:0:0 |
||||
export LD_LIBRARY_PATH=/home/adit/opt/openmpi411/lib:$LD_LIBRARY_PATH |
||||
export PATH=/home/adit/opt/openmpi411/bin:$PATH |
||||
export OMP_NUM_THREADS=1 |
||||
cd $PWD |
||||
$ORCA_COMMAND cmmd.in > cmmd.out --oversubscribe |
||||
@ -0,0 +1 @@ |
||||
C |
||||
@ -0,0 +1,7 @@ |
||||
5 |
||||
|
||||
C 1.06814 0.06987 0.02180 |
||||
H 2.16034 0.06987 0.02180 |
||||
H 0.70408 -0.65279 0.75536 |
||||
H 0.70407 -0.20408 -0.97083 |
||||
H 0.70407 1.06648 0.28086 |
||||
@ -0,0 +1,10 @@ |
||||
#!/bin/bash |
||||
#SBATCH --nodes=1 |
||||
#SBATCH --ntasks=1 |
||||
#SBATCH --cpus-per-task=1 |
||||
#SBATCH --time=168:0:0 |
||||
export LD_LIBRARY_PATH=/home/adit/opt/openmpi411/lib:$LD_LIBRARY_PATH |
||||
export PATH=/home/adit/opt/openmpi411/bin:$PATH |
||||
export OMP_NUM_THREADS=1 |
||||
cd $PWD |
||||
$ORCA_COMMAND cmmd.in > cmmd.out --oversubscribe |
||||
@ -0,0 +1,8 @@ |
||||
#!/bin/bash |
||||
#SBATCH --nodes=1 |
||||
#SBATCH --ntasks=1 |
||||
#SBATCH --cpus-per-task=1 |
||||
#SBATCH --time=168:0:0 |
||||
export OMP_NUM_THREADS=1 |
||||
cd $PWD |
||||
obabel geom.smi -O geom.xyz --gen3d |
||||
@ -0,0 +1 @@ |
||||
1 molecule converted |
||||
@ -0,0 +1,74 @@ |
||||
# |
||||
# Number of atoms |
||||
# |
||||
15 |
||||
# |
||||
# The current total energy in Eh |
||||
# |
||||
-15.814313366050 |
||||
# |
||||
# The current gradient in Eh/bohr |
||||
# |
||||
0.000227495798 |
||||
-0.000049478208 |
||||
0.000259008811 |
||||
0.000082454763 |
||||
-0.000273081820 |
||||
-0.000428388240 |
||||
-0.000389851164 |
||||
-0.000263790724 |
||||
0.000131258810 |
||||
-0.000267765264 |
||||
0.000279977188 |
||||
0.000405328706 |
||||
0.000065519654 |
||||
0.000232417966 |
||||
-0.000346430104 |
||||
-0.000091428520 |
||||
-0.000003594258 |
||||
-0.000047833688 |
||||
0.000020375247 |
||||
0.000036476347 |
||||
-0.000092535766 |
||||
-0.000051248393 |
||||
0.000118951949 |
||||
0.000073438073 |
||||
0.000077590295 |
||||
0.000013581623 |
||||
0.000136037554 |
||||
0.000084963869 |
||||
-0.000004747271 |
||||
-0.000102722280 |
||||
0.000081476300 |
||||
0.000093731217 |
||||
0.000038224552 |
||||
0.000050966115 |
||||
0.000038809074 |
||||
-0.000147860440 |
||||
0.000094397666 |
||||
-0.000112630042 |
||||
-0.000050618890 |
||||
-0.000060968602 |
||||
-0.000087995984 |
||||
0.000064681824 |
||||
0.000076022236 |
||||
-0.000018627056 |
||||
0.000108411078 |
||||
# |
||||
# The atomic numbers and current coordinates in Bohr |
||||
# |
||||
6 2.3703954 -0.1651194 0.4670557 |
||||
6 0.6244121 -2.3149509 -0.3431616 |
||||
6 -2.0569278 -1.2859578 0.0884502 |
||||
6 -1.7932022 1.6093409 0.2505151 |
||||
6 0.9572467 2.1759662 -0.4424772 |
||||
1 4.2547410 -0.3279597 -0.3452135 |
||||
1 2.5424148 -0.1255682 2.5217455 |
||||
1 0.9699948 -4.0479168 0.7122810 |
||||
1 0.9164144 -2.7164515 -2.3442578 |
||||
1 -2.8470130 -2.0337184 1.8372841 |
||||
1 -3.3119226 -1.8405746 -1.4465563 |
||||
1 -2.1702788 2.2491381 2.1728818 |
||||
1 -3.1105539 2.5739965 -1.0028484 |
||||
1 1.6415786 3.9116989 0.4268932 |
||||
1 1.1549780 2.3508701 -2.4877364 |
||||
Binary file not shown.
@ -0,0 +1,11 @@ |
||||
#CMMDE generated Orca input file |
||||
!XTB2 opt |
||||
%pal |
||||
nprocs 1 |
||||
end |
||||
%geom |
||||
maxiter 9999 |
||||
end |
||||
|
||||
*xyzfile 0 1 geom.xyz |
||||
|
||||
File diff suppressed because it is too large
Load Diff
File diff suppressed because it is too large
Load Diff
Binary file not shown.
@ -0,0 +1,17 @@ |
||||
15 |
||||
Coordinates from ORCA-job cmmd |
||||
C 1.25435919537090 -0.08737739876512 0.24715524632648 |
||||
C 0.33042466881332 -1.22501927170804 -0.18159328410705 |
||||
C -1.08847928950794 -0.68049957284919 0.04680580985473 |
||||
C -0.94892173529753 0.85162652438004 0.13256689033968 |
||||
C 0.50655312120543 1.15147170068949 -0.23414885516456 |
||||
H 2.25151196078735 -0.17354879054452 -0.18267911191086 |
||||
H 1.34538795520408 -0.06644782326499 1.33445026657908 |
||||
H 0.51329912580071 -2.14206529372394 0.37692286104836 |
||||
H 0.48494562341946 -1.43748420682295 -1.24052779233776 |
||||
H -1.50657437511684 -1.07619744223052 0.97224888296167 |
||||
H -1.75259393059400 -0.97399011796120 -0.76548462512947 |
||||
H -1.14846207491294 1.19019262513953 1.14983951261691 |
||||
H -1.64603424175245 1.36210030835772 -0.53068454217281 |
||||
H 0.86868596585501 2.06998188715470 0.22590214224166 |
||||
H 0.61118803072543 1.24402687214901 -1.31645340114607 |
||||
@ -0,0 +1,6 @@ |
||||
------------------------------------------------------------- |
||||
----------------------- !PROPERTIES! ------------------------ |
||||
------------------------------------------------------------- |
||||
# ------------------------------------------------------------- |
||||
----------------------- !GEOMETRIES! ------------------------ |
||||
# ------------------------------------------------------------- |
||||
@ -0,0 +1,102 @@ |
||||
15 |
||||
Coordinates from ORCA-job cmmd E -15.813823527310 |
||||
C 1.253970 -0.087850 0.236110 |
||||
C 0.326710 -1.222030 -0.169190 |
||||
C -1.082040 -0.675110 0.043510 |
||||
C -0.946150 0.845120 0.122080 |
||||
C 0.504630 1.150760 -0.222060 |
||||
H 2.240750 -0.172920 -0.227570 |
||||
H 1.384620 -0.073870 1.324710 |
||||
H 0.508830 -2.133100 0.408370 |
||||
H 0.473010 -1.462750 -1.229290 |
||||
H -1.513940 -1.062630 0.972820 |
||||
H -1.743910 -0.977410 -0.775000 |
||||
H -1.169630 1.182400 1.141400 |
||||
H -1.640100 1.355580 -0.553100 |
||||
H 0.864040 2.060640 0.266980 |
||||
H 0.614500 1.279940 -1.305450 |
||||
15 |
||||
Coordinates from ORCA-job cmmd E -15.814241222380 |
||||
C 1.257123 -0.088091 0.238226 |
||||
C 0.328826 -1.226976 -0.172935 |
||||
C -1.088491 -0.679714 0.044787 |
||||
C -0.950523 0.850465 0.125720 |
||||
C 0.506368 1.154273 -0.224938 |
||||
H 2.245041 -0.172991 -0.215333 |
||||
H 1.379029 -0.071943 1.323172 |
||||
H 0.512114 -2.137358 0.398053 |
||||
H 0.479548 -1.461348 -1.229026 |
||||
H -1.516833 -1.070415 0.969225 |
||||
H -1.749798 -0.979717 -0.769026 |
||||
H -1.167689 1.190610 1.140388 |
||||
H -1.642768 1.360747 -0.544398 |
||||
H 0.866704 2.064442 0.255169 |
||||
H 0.616638 1.274786 -1.304765 |
||||
15 |
||||
Coordinates from ORCA-job cmmd E -15.814284975000 |
||||
C 1.256840 -0.087971 0.240929 |
||||
C 0.329515 -1.227180 -0.176191 |
||||
C -1.089636 -0.680681 0.045702 |
||||
C -0.950883 0.851597 0.128554 |
||||
C 0.506606 1.153997 -0.227959 |
||||
H 2.247193 -0.173216 -0.204973 |
||||
H 1.369029 -0.069993 1.325991 |
||||
H 0.512598 -2.138785 0.390994 |
||||
H 0.482449 -1.454647 -1.232210 |
||||
H -1.514223 -1.073592 0.969408 |
||||
H -1.751405 -0.977871 -0.767095 |
||||
H -1.162122 1.192254 1.142832 |
||||
H -1.643824 1.361220 -0.539544 |
||||
H 0.867356 2.066207 0.245741 |
||||
H 0.615797 1.265430 -1.307858 |
||||
15 |
||||
Coordinates from ORCA-job cmmd E -15.814304882810 |
||||
C 1.255759 -0.087735 0.244138 |
||||
C 0.330030 -1.226385 -0.179456 |
||||
C -1.089550 -0.680907 0.046501 |
||||
C -0.950251 0.851938 0.131194 |
||||
C 0.506593 1.152913 -0.231316 |
||||
H 2.249411 -0.173472 -0.193485 |
||||
H 1.356785 -0.067973 1.330167 |
||||
H 0.512793 -2.140292 0.383710 |
||||
H 0.484505 -1.445960 -1.236559 |
||||
H -1.510226 -1.075841 0.970688 |
||||
H -1.752335 -0.975396 -0.766044 |
||||
H -1.155056 1.192253 1.146436 |
||||
H -1.644903 1.361314 -0.534953 |
||||
H 0.867883 2.068121 0.235501 |
||||
H 0.613852 1.254194 -1.312201 |
||||
15 |
||||
Coordinates from ORCA-job cmmd E -15.814311679880 |
||||
C 1.254764 -0.087506 0.246357 |
||||
C 0.330312 -1.225457 -0.181258 |
||||
C -1.088902 -0.680693 0.046834 |
||||
C -0.949381 0.851790 0.132471 |
||||
C 0.506536 1.151901 -0.233475 |
||||
H 2.250907 -0.173582 -0.185613 |
||||
H 1.348285 -0.066771 1.333273 |
||||
H 0.513007 -2.141451 0.378820 |
||||
H 0.485140 -1.439720 -1.239568 |
||||
H -1.507362 -1.076489 0.971842 |
||||
H -1.752602 -0.974004 -0.765631 |
||||
H -1.150114 1.191161 1.149001 |
||||
H -1.645670 1.361592 -0.531936 |
||||
H 0.868338 2.069444 0.228533 |
||||
H 0.612033 1.246555 -1.315330 |
||||
15 |
||||
Coordinates from ORCA-job cmmd E -15.814313366050 |
||||
C 1.254359 -0.087377 0.247155 |
||||
C 0.330425 -1.225019 -0.181593 |
||||
C -1.088479 -0.680500 0.046806 |
||||
C -0.948922 0.851627 0.132567 |
||||
C 0.506553 1.151472 -0.234149 |
||||
H 2.251512 -0.173549 -0.182679 |
||||
H 1.345388 -0.066448 1.334450 |
||||
H 0.513299 -2.142065 0.376923 |
||||
H 0.484946 -1.437484 -1.240528 |
||||
H -1.506574 -1.076197 0.972249 |
||||
H -1.752594 -0.973990 -0.765485 |
||||
H -1.148462 1.190193 1.149840 |
||||
H -1.646034 1.362100 -0.530685 |
||||
H 0.868686 2.069982 0.225902 |
||||
H 0.611188 1.244027 -1.316453 |
||||
@ -0,0 +1,74 @@ |
||||
# |
||||
# Number of atoms |
||||
# |
||||
15 |
||||
# |
||||
# The current total energy in Eh |
||||
# |
||||
-15.814313366040 |
||||
# |
||||
# The current gradient in Eh/bohr |
||||
# |
||||
0.000093445366 |
||||
-0.000037800737 |
||||
0.000096275051 |
||||
-0.000010073323 |
||||
-0.000088198644 |
||||
-0.000211507452 |
||||
-0.000119959751 |
||||
-0.000072369051 |
||||
0.000067753667 |
||||
-0.000096319713 |
||||
0.000061047473 |
||||
0.000209392125 |
||||
-0.000005836629 |
||||
0.000099601016 |
||||
-0.000152648923 |
||||
-0.000025194460 |
||||
-0.000007170976 |
||||
-0.000052903955 |
||||
-0.000025753319 |
||||
0.000023389775 |
||||
-0.000004352513 |
||||
-0.000035015166 |
||||
0.000041014721 |
||||
0.000094162535 |
||||
0.000040652610 |
||||
0.000035452112 |
||||
0.000025317956 |
||||
0.000072635153 |
||||
-0.000012646097 |
||||
0.000007408023 |
||||
0.000031305419 |
||||
0.000073594694 |
||||
-0.000046643386 |
||||
0.000054142600 |
||||
0.000014078792 |
||||
-0.000025462090 |
||||
0.000029656457 |
||||
-0.000065370350 |
||||
-0.000093857042 |
||||
-0.000032119204 |
||||
-0.000021523008 |
||||
0.000072705280 |
||||
0.000028433961 |
||||
-0.000043099721 |
||||
0.000014360724 |
||||
# |
||||
# The atomic numbers and current coordinates in Bohr |
||||
# |
||||
6 2.3703954 -0.1651194 0.4670557 |
||||
6 0.6244121 -2.3149509 -0.3431616 |
||||
6 -2.0569278 -1.2859578 0.0884502 |
||||
6 -1.7932022 1.6093409 0.2505151 |
||||
6 0.9572467 2.1759662 -0.4424772 |
||||
1 4.2547410 -0.3279597 -0.3452135 |
||||
1 2.5424148 -0.1255682 2.5217455 |
||||
1 0.9699948 -4.0479168 0.7122810 |
||||
1 0.9164144 -2.7164515 -2.3442578 |
||||
1 -2.8470130 -2.0337184 1.8372841 |
||||
1 -3.3119226 -1.8405746 -1.4465563 |
||||
1 -2.1702788 2.2491381 2.1728818 |
||||
1 -3.1105539 2.5739965 -1.0028484 |
||||
1 1.6415786 3.9116989 0.4268932 |
||||
1 1.1549780 2.3508701 -2.4877364 |
||||
Binary file not shown.
File diff suppressed because it is too large
Load Diff
@ -0,0 +1,13 @@ |
||||
#CMMDE generated Orca input file |
||||
!XTB2 Numfreq |
||||
%pal |
||||
nprocs 1 |
||||
end |
||||
|
||||
*xyzfile 0 1 ../cmmd.xyz |
||||
|
||||
%freq |
||||
scalfreq 1 |
||||
Temp 298.15 |
||||
Pressure 1.0 |
||||
end |
||||
File diff suppressed because it is too large
Load Diff
Binary file not shown.
@ -0,0 +1,78 @@ |
||||
------------------------------------------------------------- |
||||
----------------------- !PROPERTIES! ------------------------ |
||||
------------------------------------------------------------- |
||||
# ----------------------------------------------------------- |
||||
$ THERMOCHEMISTRY_Energies |
||||
description: The Thermochemistry energies |
||||
geom. index: 0 |
||||
prop. index: 1 |
||||
Temperature (Kelvin) : 298.1500000000 |
||||
Pressure (atm) : 1.0000000000 |
||||
Total Mass (AMU) : 70.1350000000 |
||||
Spin Degeneracy : 1.0000000000 |
||||
Electronic Energy (Hartree) : -15.8143133661 |
||||
Translational Energy (Hartree) : 0.0014162714 |
||||
Rotational Energy (Hartree) : 0.0014162714 |
||||
Vibrational Energy (Hartree) : 0.0014286410 |
||||
Number of frequencies : 45 |
||||
Scaling Factor for frequencies : 1.0000000000 |
||||
Vibrational frequencies : |
||||
0 |
||||
0 0.000000 |
||||
1 0.000000 |
||||
2 0.000000 |
||||
3 0.000000 |
||||
4 0.000000 |
||||
5 0.000000 |
||||
6 -13.351568 |
||||
7 252.244123 |
||||
8 557.175881 |
||||
9 613.241874 |
||||
10 803.096513 |
||||
11 840.536598 |
||||
12 876.377253 |
||||
13 954.582365 |
||||
14 965.585932 |
||||
15 980.313366 |
||||
16 1000.249668 |
||||
17 1030.244023 |
||||
18 1101.221133 |
||||
19 1125.950241 |
||||
20 1163.245212 |
||||
21 1191.481572 |
||||
22 1205.003583 |
||||
23 1219.576673 |
||||
24 1239.150145 |
||||
25 1296.431408 |
||||
26 1307.223911 |
||||
27 1323.325759 |
||||
28 1324.021436 |
||||
29 1324.985289 |
||||
30 1483.494156 |
||||
31 1487.616972 |
||||
32 1497.580040 |
||||
33 1498.376661 |
||||
34 1516.087224 |
||||
35 2971.917990 |
||||
36 2972.553003 |
||||
37 2984.877385 |
||||
38 2986.620750 |
||||
39 2999.161041 |
||||
40 3000.307663 |
||||
41 3005.881613 |
||||
42 3008.879158 |
||||
43 3009.438792 |
||||
44 3012.882898 |
||||
Zero Point Energy (Hartree) : 0.1392665271 |
||||
Inner Energy (Hartree) : -15.6707856551 |
||||
Enthalpy (Hartree) : -15.6698414460 |
||||
Electronic entropy : 0.0000000000 |
||||
Rotational entropy : 0.0119173746 |
||||
Vibrational entropy : 0.0020062037 |
||||
Translational entropy : 0.0119173746 |
||||
Entropy : 0.0322924006 |
||||
Gibbs Energy (Hartree) : -15.7021338467 |
||||
Is Linear : false |
||||
# ------------------------------------------------------------- |
||||
----------------------- !GEOMETRIES! ------------------------ |
||||
# ------------------------------------------------------------- |
||||
@ -0,0 +1,10 @@ |
||||
#!/bin/bash |
||||
#SBATCH --nodes=1 |
||||
#SBATCH --ntasks=1 |
||||
#SBATCH --cpus-per-task=1 |
||||
#SBATCH --time=168:0:0 |
||||
export LD_LIBRARY_PATH=/home/adit/opt/openmpi411/lib:$LD_LIBRARY_PATH |
||||
export PATH=/home/adit/opt/openmpi411/bin:$PATH |
||||
export OMP_NUM_THREADS=1 |
||||
cd $PWD |
||||
$ORCA_COMMAND cmmd.in > cmmd.out --oversubscribe |
||||
@ -0,0 +1 @@ |
||||
C1CCCC1 |
||||
@ -0,0 +1,17 @@ |
||||
15 |
||||
|
||||
C 1.25397 -0.08785 0.23611 |
||||
C 0.32671 -1.22203 -0.16919 |
||||
C -1.08204 -0.67511 0.04351 |
||||
C -0.94615 0.84512 0.12208 |
||||
C 0.50463 1.15076 -0.22206 |
||||
H 2.24075 -0.17292 -0.22757 |
||||
H 1.38462 -0.07387 1.32471 |
||||
H 0.50883 -2.13310 0.40837 |
||||
H 0.47301 -1.46275 -1.22929 |
||||
H -1.51394 -1.06263 0.97282 |
||||
H -1.74391 -0.97741 -0.77500 |
||||
H -1.16963 1.18240 1.14140 |
||||
H -1.64010 1.35558 -0.55310 |
||||
H 0.86404 2.06064 0.26698 |
||||
H 0.61450 1.27994 -1.30545 |
||||
@ -0,0 +1,10 @@ |
||||
#!/bin/bash |
||||
#SBATCH --nodes=1 |
||||
#SBATCH --ntasks=1 |
||||
#SBATCH --cpus-per-task=1 |
||||
#SBATCH --time=168:0:0 |
||||
export LD_LIBRARY_PATH=/home/adit/opt/openmpi411/lib:$LD_LIBRARY_PATH |
||||
export PATH=/home/adit/opt/openmpi411/bin:$PATH |
||||
export OMP_NUM_THREADS=1 |
||||
cd $PWD |
||||
$ORCA_COMMAND cmmd.in > cmmd.out --oversubscribe |
||||
@ -0,0 +1,8 @@ |
||||
#!/bin/bash |
||||
#SBATCH --nodes=1 |
||||
#SBATCH --ntasks=1 |
||||
#SBATCH --cpus-per-task=1 |
||||
#SBATCH --time=168:0:0 |
||||
export OMP_NUM_THREADS=1 |
||||
cd $PWD |
||||
obabel geom.smi -O geom.xyz --gen3d |
||||
@ -0,0 +1 @@ |
||||
1 molecule converted |
||||
@ -0,0 +1,74 @@ |
||||
# |
||||
# Number of atoms |
||||
# |
||||
15 |
||||
# |
||||
# The current total energy in Eh |
||||
# |
||||
-15.814313366050 |
||||
# |
||||
# The current gradient in Eh/bohr |
||||
# |
||||
0.000227495798 |
||||
-0.000049478208 |
||||
0.000259008811 |
||||
0.000082454763 |
||||
-0.000273081820 |
||||
-0.000428388240 |
||||
-0.000389851164 |
||||
-0.000263790724 |
||||
0.000131258810 |
||||
-0.000267765264 |
||||
0.000279977188 |
||||
0.000405328706 |
||||
0.000065519654 |
||||
0.000232417966 |
||||
-0.000346430104 |
||||
-0.000091428520 |
||||
-0.000003594258 |
||||
-0.000047833688 |
||||
0.000020375247 |
||||
0.000036476347 |
||||
-0.000092535766 |
||||
-0.000051248393 |
||||
0.000118951949 |
||||
0.000073438073 |
||||
0.000077590295 |
||||
0.000013581623 |
||||
0.000136037554 |
||||
0.000084963869 |
||||
-0.000004747271 |
||||
-0.000102722280 |
||||
0.000081476300 |
||||
0.000093731217 |
||||
0.000038224552 |
||||
0.000050966115 |
||||
0.000038809074 |
||||
-0.000147860440 |
||||
0.000094397666 |
||||
-0.000112630042 |
||||
-0.000050618890 |
||||
-0.000060968602 |
||||
-0.000087995984 |
||||
0.000064681824 |
||||
0.000076022236 |
||||
-0.000018627056 |
||||
0.000108411078 |
||||
# |
||||
# The atomic numbers and current coordinates in Bohr |
||||
# |
||||
6 2.3703954 -0.1651194 0.4670557 |
||||
6 0.6244121 -2.3149509 -0.3431616 |
||||
6 -2.0569278 -1.2859578 0.0884502 |
||||
6 -1.7932022 1.6093409 0.2505151 |
||||
6 0.9572467 2.1759662 -0.4424772 |
||||
1 4.2547410 -0.3279597 -0.3452135 |
||||
1 2.5424148 -0.1255682 2.5217455 |
||||
1 0.9699948 -4.0479168 0.7122810 |
||||
1 0.9164144 -2.7164515 -2.3442578 |
||||
1 -2.8470130 -2.0337184 1.8372841 |
||||
1 -3.3119226 -1.8405746 -1.4465563 |
||||
1 -2.1702788 2.2491381 2.1728818 |
||||
1 -3.1105539 2.5739965 -1.0028484 |
||||
1 1.6415786 3.9116989 0.4268932 |
||||
1 1.1549780 2.3508701 -2.4877364 |
||||
Binary file not shown.
@ -0,0 +1,11 @@ |
||||
#CMMDE generated Orca input file |
||||
!XTB2 opt |
||||
%pal |
||||
nprocs 1 |
||||
end |
||||
%geom |
||||
maxiter 9999 |
||||
end |
||||
|
||||
*xyzfile 0 1 geom.xyz |
||||
|
||||
File diff suppressed because it is too large
Load Diff
File diff suppressed because it is too large
Load Diff
Binary file not shown.
@ -0,0 +1,17 @@ |
||||
15 |
||||
Coordinates from ORCA-job cmmd |
||||
C 1.25435919537090 -0.08737739876512 0.24715524632648 |
||||
C 0.33042466881332 -1.22501927170804 -0.18159328410705 |
||||
C -1.08847928950794 -0.68049957284919 0.04680580985473 |
||||
C -0.94892173529753 0.85162652438004 0.13256689033968 |
||||
C 0.50655312120543 1.15147170068949 -0.23414885516456 |
||||
H 2.25151196078735 -0.17354879054452 -0.18267911191086 |
||||
H 1.34538795520408 -0.06644782326499 1.33445026657908 |
||||
H 0.51329912580071 -2.14206529372394 0.37692286104836 |
||||
H 0.48494562341946 -1.43748420682295 -1.24052779233776 |
||||
H -1.50657437511684 -1.07619744223052 0.97224888296167 |
||||
H -1.75259393059400 -0.97399011796120 -0.76548462512947 |
||||
H -1.14846207491294 1.19019262513953 1.14983951261691 |
||||
H -1.64603424175245 1.36210030835772 -0.53068454217281 |
||||
H 0.86868596585501 2.06998188715470 0.22590214224166 |
||||
H 0.61118803072543 1.24402687214901 -1.31645340114607 |
||||
@ -0,0 +1,6 @@ |
||||
------------------------------------------------------------- |
||||
----------------------- !PROPERTIES! ------------------------ |
||||
------------------------------------------------------------- |
||||
# ------------------------------------------------------------- |
||||
----------------------- !GEOMETRIES! ------------------------ |
||||
# ------------------------------------------------------------- |
||||
@ -0,0 +1,102 @@ |
||||
15 |
||||
Coordinates from ORCA-job cmmd E -15.813823527310 |
||||
C 1.253970 -0.087850 0.236110 |
||||
C 0.326710 -1.222030 -0.169190 |
||||
C -1.082040 -0.675110 0.043510 |
||||
C -0.946150 0.845120 0.122080 |
||||
C 0.504630 1.150760 -0.222060 |
||||
H 2.240750 -0.172920 -0.227570 |
||||
H 1.384620 -0.073870 1.324710 |
||||
H 0.508830 -2.133100 0.408370 |
||||
H 0.473010 -1.462750 -1.229290 |
||||
H -1.513940 -1.062630 0.972820 |
||||
H -1.743910 -0.977410 -0.775000 |
||||
H -1.169630 1.182400 1.141400 |
||||
H -1.640100 1.355580 -0.553100 |
||||
H 0.864040 2.060640 0.266980 |
||||
H 0.614500 1.279940 -1.305450 |
||||
15 |
||||
Coordinates from ORCA-job cmmd E -15.814241222380 |
||||
C 1.257123 -0.088091 0.238226 |
||||
C 0.328826 -1.226976 -0.172935 |
||||
C -1.088491 -0.679714 0.044787 |
||||
C -0.950523 0.850465 0.125720 |
||||
C 0.506368 1.154273 -0.224938 |
||||
H 2.245041 -0.172991 -0.215333 |
||||
H 1.379029 -0.071943 1.323172 |
||||
H 0.512114 -2.137358 0.398053 |
||||
H 0.479548 -1.461348 -1.229026 |
||||
H -1.516833 -1.070415 0.969225 |
||||
H -1.749798 -0.979717 -0.769026 |
||||
H -1.167689 1.190610 1.140388 |
||||
H -1.642768 1.360747 -0.544398 |
||||
H 0.866704 2.064442 0.255169 |
||||
H 0.616638 1.274786 -1.304765 |
||||
15 |
||||
Coordinates from ORCA-job cmmd E -15.814284975000 |
||||
C 1.256840 -0.087971 0.240929 |
||||
C 0.329515 -1.227180 -0.176191 |
||||
C -1.089636 -0.680681 0.045702 |
||||
C -0.950883 0.851597 0.128554 |
||||
C 0.506606 1.153997 -0.227959 |
||||
H 2.247193 -0.173216 -0.204973 |
||||
H 1.369029 -0.069993 1.325991 |
||||
H 0.512598 -2.138785 0.390994 |
||||
H 0.482449 -1.454647 -1.232210 |
||||
H -1.514223 -1.073592 0.969408 |
||||
H -1.751405 -0.977871 -0.767095 |
||||
H -1.162122 1.192254 1.142832 |
||||
H -1.643824 1.361220 -0.539544 |
||||
H 0.867356 2.066207 0.245741 |
||||
H 0.615797 1.265430 -1.307858 |
||||
15 |
||||
Coordinates from ORCA-job cmmd E -15.814304882810 |
||||
C 1.255759 -0.087735 0.244138 |
||||
C 0.330030 -1.226385 -0.179456 |
||||
C -1.089550 -0.680907 0.046501 |
||||
C -0.950251 0.851938 0.131194 |
||||
C 0.506593 1.152913 -0.231316 |
||||
H 2.249411 -0.173472 -0.193485 |
||||
H 1.356785 -0.067973 1.330167 |
||||
H 0.512793 -2.140292 0.383710 |
||||
H 0.484505 -1.445960 -1.236559 |
||||
H -1.510226 -1.075841 0.970688 |
||||
H -1.752335 -0.975396 -0.766044 |
||||
H -1.155056 1.192253 1.146436 |
||||
H -1.644903 1.361314 -0.534953 |
||||
H 0.867883 2.068121 0.235501 |
||||
H 0.613852 1.254194 -1.312201 |
||||
15 |
||||
Coordinates from ORCA-job cmmd E -15.814311679880 |
||||
C 1.254764 -0.087506 0.246357 |
||||
C 0.330312 -1.225457 -0.181258 |
||||
C -1.088902 -0.680693 0.046834 |
||||
C -0.949381 0.851790 0.132471 |
||||
C 0.506536 1.151901 -0.233475 |
||||
H 2.250907 -0.173582 -0.185613 |
||||
H 1.348285 -0.066771 1.333273 |
||||
H 0.513007 -2.141451 0.378820 |
||||
H 0.485140 -1.439720 -1.239568 |
||||
H -1.507362 -1.076489 0.971842 |
||||
H -1.752602 -0.974004 -0.765631 |
||||
H -1.150114 1.191161 1.149001 |
||||
H -1.645670 1.361592 -0.531936 |
||||
H 0.868338 2.069444 0.228533 |
||||
H 0.612033 1.246555 -1.315330 |
||||
15 |
||||
Coordinates from ORCA-job cmmd E -15.814313366050 |
||||
C 1.254359 -0.087377 0.247155 |
||||
C 0.330425 -1.225019 -0.181593 |
||||
C -1.088479 -0.680500 0.046806 |
||||
C -0.948922 0.851627 0.132567 |
||||
C 0.506553 1.151472 -0.234149 |
||||
H 2.251512 -0.173549 -0.182679 |
||||
H 1.345388 -0.066448 1.334450 |
||||
H 0.513299 -2.142065 0.376923 |
||||
H 0.484946 -1.437484 -1.240528 |
||||
H -1.506574 -1.076197 0.972249 |
||||
H -1.752594 -0.973990 -0.765485 |
||||
H -1.148462 1.190193 1.149840 |
||||
H -1.646034 1.362100 -0.530685 |
||||
H 0.868686 2.069982 0.225902 |
||||
H 0.611188 1.244027 -1.316453 |
||||
@ -0,0 +1,74 @@ |
||||
# |
||||
# Number of atoms |
||||
# |
||||
15 |
||||
# |
||||
# The current total energy in Eh |
||||
# |
||||
-15.814313366040 |
||||
# |
||||
# The current gradient in Eh/bohr |
||||
# |
||||
0.000093445366 |
||||
-0.000037800737 |
||||
0.000096275051 |
||||
-0.000010073323 |
||||
-0.000088198644 |
||||
-0.000211507452 |
||||
-0.000119959751 |
||||
-0.000072369051 |
||||
0.000067753667 |
||||
-0.000096319713 |
||||
0.000061047473 |
||||
0.000209392125 |
||||
-0.000005836629 |
||||
0.000099601016 |
||||
-0.000152648923 |
||||
-0.000025194460 |
||||
-0.000007170976 |
||||
-0.000052903955 |
||||
-0.000025753319 |
||||
0.000023389775 |
||||
-0.000004352513 |
||||
-0.000035015166 |
||||
0.000041014721 |
||||
0.000094162535 |
||||
0.000040652610 |
||||
0.000035452112 |
||||
0.000025317956 |
||||
0.000072635153 |
||||
-0.000012646097 |
||||
0.000007408023 |
||||
0.000031305419 |
||||
0.000073594694 |
||||
-0.000046643386 |
||||
0.000054142600 |
||||
0.000014078792 |
||||
-0.000025462090 |
||||
0.000029656457 |
||||
-0.000065370350 |
||||
-0.000093857042 |
||||
-0.000032119204 |
||||
-0.000021523008 |
||||
0.000072705280 |
||||
0.000028433961 |
||||
-0.000043099721 |
||||
0.000014360724 |
||||
# |
||||
# The atomic numbers and current coordinates in Bohr |
||||
# |
||||
6 2.3703954 -0.1651194 0.4670557 |
||||
6 0.6244121 -2.3149509 -0.3431616 |
||||
6 -2.0569278 -1.2859578 0.0884502 |
||||
6 -1.7932022 1.6093409 0.2505151 |
||||
6 0.9572467 2.1759662 -0.4424772 |
||||
1 4.2547410 -0.3279597 -0.3452135 |
||||
1 2.5424148 -0.1255682 2.5217455 |
||||
1 0.9699948 -4.0479168 0.7122810 |
||||
1 0.9164144 -2.7164515 -2.3442578 |
||||
1 -2.8470130 -2.0337184 1.8372841 |
||||
1 -3.3119226 -1.8405746 -1.4465563 |
||||
1 -2.1702788 2.2491381 2.1728818 |
||||
1 -3.1105539 2.5739965 -1.0028484 |
||||
1 1.6415786 3.9116989 0.4268932 |
||||
1 1.1549780 2.3508701 -2.4877364 |
||||
Binary file not shown.
File diff suppressed because it is too large
Load Diff
@ -0,0 +1,13 @@ |
||||
#CMMDE generated Orca input file |
||||
!XTB2 Numfreq |
||||
%pal |
||||
nprocs 1 |
||||
end |
||||
|
||||
*xyzfile 0 1 ../cmmd.xyz |
||||
|
||||
%freq |
||||
scalfreq 1 |
||||
Temp 298.15 |
||||
Pressure 1.0 |
||||
end |
||||
File diff suppressed because it is too large
Load Diff
Binary file not shown.
@ -0,0 +1,78 @@ |
||||
------------------------------------------------------------- |
||||
----------------------- !PROPERTIES! ------------------------ |
||||
------------------------------------------------------------- |
||||
# ----------------------------------------------------------- |
||||
$ THERMOCHEMISTRY_Energies |
||||
description: The Thermochemistry energies |
||||
geom. index: 0 |
||||
prop. index: 1 |
||||
Temperature (Kelvin) : 298.1500000000 |
||||
Pressure (atm) : 1.0000000000 |
||||
Total Mass (AMU) : 70.1350000000 |
||||
Spin Degeneracy : 1.0000000000 |
||||
Electronic Energy (Hartree) : -15.8143133661 |
||||
Translational Energy (Hartree) : 0.0014162714 |
||||
Rotational Energy (Hartree) : 0.0014162714 |
||||
Vibrational Energy (Hartree) : 0.0014286410 |
||||
Number of frequencies : 45 |
||||
Scaling Factor for frequencies : 1.0000000000 |
||||
Vibrational frequencies : |
||||
0 |
||||
0 0.000000 |
||||
1 0.000000 |
||||
2 0.000000 |
||||
3 0.000000 |
||||
4 0.000000 |
||||
5 0.000000 |
||||
6 -13.351568 |
||||
7 252.244123 |
||||
8 557.175881 |
||||
9 613.241874 |
||||
10 803.096513 |
||||
11 840.536598 |
||||
12 876.377253 |
||||
13 954.582365 |
||||
14 965.585932 |
||||
15 980.313366 |
||||
16 1000.249668 |
||||
17 1030.244023 |
||||
18 1101.221133 |
||||
19 1125.950241 |
||||
20 1163.245212 |
||||
21 1191.481572 |
||||
22 1205.003583 |
||||
23 1219.576673 |
||||
24 1239.150145 |
||||
25 1296.431408 |
||||
26 1307.223911 |
||||
27 1323.325759 |
||||
28 1324.021436 |
||||
29 1324.985289 |
||||
30 1483.494156 |
||||
31 1487.616972 |
||||
32 1497.580040 |
||||
33 1498.376661 |
||||
34 1516.087224 |
||||
35 2971.917990 |
||||
36 2972.553003 |
||||
37 2984.877385 |
||||
38 2986.620750 |
||||
39 2999.161041 |
||||
40 3000.307663 |
||||
41 3005.881613 |
||||
42 3008.879158 |
||||
43 3009.438792 |
||||
44 3012.882898 |
||||
Zero Point Energy (Hartree) : 0.1392665271 |
||||
Inner Energy (Hartree) : -15.6707856551 |
||||
Enthalpy (Hartree) : -15.6698414460 |
||||
Electronic entropy : 0.0000000000 |
||||
Rotational entropy : 0.0119173746 |
||||
Vibrational entropy : 0.0020062037 |
||||
Translational entropy : 0.0119173746 |
||||
Entropy : 0.0322924006 |
||||
Gibbs Energy (Hartree) : -15.7021338467 |
||||
Is Linear : false |
||||
# ------------------------------------------------------------- |
||||
----------------------- !GEOMETRIES! ------------------------ |
||||
# ------------------------------------------------------------- |
||||
@ -0,0 +1,10 @@ |
||||
#!/bin/bash |
||||
#SBATCH --nodes=1 |
||||
#SBATCH --ntasks=1 |
||||
#SBATCH --cpus-per-task=1 |
||||
#SBATCH --time=168:0:0 |
||||
export LD_LIBRARY_PATH=/home/adit/opt/openmpi411/lib:$LD_LIBRARY_PATH |
||||
export PATH=/home/adit/opt/openmpi411/bin:$PATH |
||||
export OMP_NUM_THREADS=1 |
||||
cd $PWD |
||||
$ORCA_COMMAND cmmd.in > cmmd.out --oversubscribe |
||||
@ -0,0 +1 @@ |
||||
C1CCCC1 |
||||
@ -0,0 +1,17 @@ |
||||
15 |
||||
|
||||
C 1.25397 -0.08785 0.23611 |
||||
C 0.32671 -1.22203 -0.16919 |
||||
C -1.08204 -0.67511 0.04351 |
||||
C -0.94615 0.84512 0.12208 |
||||
C 0.50463 1.15076 -0.22206 |
||||
H 2.24075 -0.17292 -0.22757 |
||||
H 1.38462 -0.07387 1.32471 |
||||
H 0.50883 -2.13310 0.40837 |
||||
H 0.47301 -1.46275 -1.22929 |
||||
H -1.51394 -1.06263 0.97282 |
||||
H -1.74391 -0.97741 -0.77500 |
||||
H -1.16963 1.18240 1.14140 |
||||
H -1.64010 1.35558 -0.55310 |
||||
H 0.86404 2.06064 0.26698 |
||||
H 0.61450 1.27994 -1.30545 |
||||
@ -0,0 +1,10 @@ |
||||
#!/bin/bash |
||||
#SBATCH --nodes=1 |
||||
#SBATCH --ntasks=1 |
||||
#SBATCH --cpus-per-task=1 |
||||
#SBATCH --time=168:0:0 |
||||
export LD_LIBRARY_PATH=/home/adit/opt/openmpi411/lib:$LD_LIBRARY_PATH |
||||
export PATH=/home/adit/opt/openmpi411/bin:$PATH |
||||
export OMP_NUM_THREADS=1 |
||||
cd $PWD |
||||
$ORCA_COMMAND cmmd.in > cmmd.out --oversubscribe |
||||
@ -0,0 +1,8 @@ |
||||
#!/bin/bash |
||||
#SBATCH --nodes=1 |
||||
#SBATCH --ntasks=1 |
||||
#SBATCH --cpus-per-task=1 |
||||
#SBATCH --time=168:0:0 |
||||
export OMP_NUM_THREADS=1 |
||||
cd $PWD |
||||
obabel geom.smi -O geom.xyz --gen3d |
||||
@ -0,0 +1 @@ |
||||
1 molecule converted |
||||
@ -0,0 +1,34 @@ |
||||
# |
||||
# Number of atoms |
||||
# |
||||
5 |
||||
# |
||||
# The current total energy in Eh |
||||
# |
||||
-4.175218519970 |
||||
# |
||||
# The current gradient in Eh/bohr |
||||
# |
||||
-0.000000733096 |
||||
-0.000000718518 |
||||
0.000000020579 |
||||
0.000099514185 |
||||
0.000000241014 |
||||
-0.000000088710 |
||||
-0.000033024105 |
||||
-0.000054585621 |
||||
0.000075974379 |
||||
-0.000032878360 |
||||
-0.000038400839 |
||||
-0.000085447395 |
||||
-0.000032878624 |
||||
0.000093463963 |
||||
0.000009541147 |
||||
# |
||||
# The atomic numbers and current coordinates in Bohr |
||||
# |
||||
6 1.9735191 0.1551682 0.0678978 |
||||
1 4.0185060 0.1551840 0.0678980 |
||||
1 1.2918650 -0.9719763 1.6321424 |
||||
1 1.2918649 -0.6359402 -1.6903579 |
||||
1 1.2918469 2.0734103 0.2619089 |
||||
Binary file not shown.
@ -0,0 +1,11 @@ |
||||
#CMMDE generated Orca input file |
||||
!XTB2 opt |
||||
%pal |
||||
nprocs 1 |
||||
end |
||||
%geom |
||||
maxiter 9999 |
||||
end |
||||
|
||||
*xyzfile 0 1 geom.xyz |
||||
|
||||
@ -0,0 +1,164 @@ |
||||
|
||||
$orca_opt_file |
||||
|
||||
$trust |
||||
0.300000000000 |
||||
|
||||
$epredict |
||||
0.000000000000 |
||||
|
||||
$ediffsc |
||||
1000.000000000000 |
||||
|
||||
$ctyp |
||||
3 |
||||
|
||||
$coordinates |
||||
2 15 |
||||
1.97351659 0.15516541 0.06789786 4.03747547 0.15518431 0.06789786 |
||||
1.28554289 -0.98243082 1.64665066 1.28554289 -0.64328167 -1.70666836 |
||||
1.28552400 2.09120873 0.26371128 |
||||
1.97351823 0.15516737 0.06789785 4.01878749 0.15518474 0.06789756 |
||||
1.29177082 -0.97213160 1.63235852 1.29177148 -0.63604970 -1.69060084 |
||||
1.29175384 2.07367515 0.26193621 |
||||
|
||||
# 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 |
||||
4 6 0 0 0 |
||||
1 0 0 |
||||
2 0 0 |
||||
3 0 0 |
||||
4 0 0 |
||||
1 0 3 0 0 |
||||
2 0 3 0 0 |
||||
1 0 4 0 0 |
||||
2 0 4 0 0 |
||||
3 0 4 0 0 |
||||
1 0 2 0 0 |
||||
$energies |
||||
2 |
||||
-4.1749622430100004 |
||||
-4.1752184657600004 |
||||
|
||||
$gradients |
||||
2 15 |
||||
-0.0000014989475235 -0.0000029641967182 0.0000005089667544 0.0066853000519982 |
||||
0.0000002931963416 0.0000000295532466 -0.0022275693320578 -0.0036835039735562 |
||||
0.0051121489868166 -0.0022278030172314 -0.0025860825632740 -0.0057473124295500 |
||||
-0.0022284287551855 0.0062722575372068 0.0006346249227325 |
||||
-0.0000007330957995 -0.0000007185178272 0.0000000205785172 0.0000995141850074 |
||||
0.0000002410139902 -0.0000000887100310 -0.0000330241046346 -0.0000545856207558 |
||||
0.0000759743788589 -0.0000328783600969 -0.0000384008386753 -0.0000854473945138 |
||||
-0.0000328786244764 0.0000934639632680 0.0000095411471688 |
||||
|
||||
$redundant_coords |
||||
2 10 |
||||
2.0639588835553018 2.0639509221905303 2.0639551441538115 2.0639623173969524 |
||||
1.9106311594293877 1.9106371741585475 1.9106267757352700 1.9106336068354863 |
||||
1.9106372229078048 1.9106334783960390 |
||||
2.0452692580590215 2.0452676296801728 2.0452678932521779 2.0452690923577119 |
||||
1.9106318134115725 1.9106361158092082 1.9106289640702252 1.9106335225769691 |
||||
1.9106350761295567 1.9106339254827431 |
||||
|
||||
$redundant_gradients |
||||
2 10 |
||||
0.0066853000544024 0.0066831380271350 0.0066844991834355 0.0066865430418864 |
||||
-0.0000001900650910 0.0000003075848132 -0.0000006359875241 0.0000000244873687 |
||||
0.0000006239099189 -0.0000001299358990 |
||||
0.0000995141870624 0.0000992082093941 0.0000992814911456 0.0000995361271033 |
||||
-0.0000001785324037 0.0000003366760758 -0.0000005162540254 0.0000000319823672 |
||||
0.0000002391742728 0.0000000869504141 |
||||
|
||||
$hessian_approx |
||||
15 15 |
||||
0 1 2 3 4 5 |
||||
0 0.839469 0.000003 -0.000001 -0.357191 -0.000002 -0.000000 |
||||
1 0.000003 0.839472 -0.000001 0.000007 -0.136200 -0.000000 |
||||
2 -0.000001 -0.000001 0.839479 -0.000000 -0.000000 -0.136201 |
||||
3 -0.357191 0.000007 -0.000000 0.355993 -0.000001 0.000002 |
||||
4 -0.000002 -0.136200 -0.000000 -0.000001 0.102150 0.000000 |
||||
5 -0.000000 -0.000000 -0.136201 0.000002 0.000000 0.102151 |
||||
6 -0.160760 -0.040607 0.056349 0.000400 -0.037534 0.052091 |
||||
7 -0.040609 -0.203347 0.093176 0.000662 0.007760 -0.010767 |
||||
8 0.056356 0.093183 -0.265512 -0.000922 -0.010769 0.014943 |
||||
9 -0.160759 -0.028501 -0.063337 0.000399 -0.026344 -0.058553 |
||||
10 -0.028503 -0.169280 -0.073508 0.000466 0.003823 0.008492 |
||||
11 -0.063345 -0.073516 -0.299575 0.001037 0.008497 0.018877 |
||||
12 -0.160758 0.069098 0.006989 0.000398 0.063880 0.006460 |
||||
13 0.069110 -0.330645 -0.019667 -0.001135 0.022467 0.002274 |
||||
14 0.006990 -0.019666 -0.138190 -0.000116 0.002273 0.000230 |
||||
6 7 8 9 10 11 |
||||
0 -0.160760 -0.040609 0.056356 -0.160759 -0.028503 -0.063345 |
||||
1 -0.040607 -0.203347 0.093183 -0.028501 -0.169280 -0.073516 |
||||
2 0.056349 0.093176 -0.265512 -0.063337 -0.073508 -0.299575 |
||||
3 0.000400 0.000662 -0.000922 0.000399 0.000466 0.001037 |
||||
4 -0.037534 0.007760 -0.010769 -0.026344 0.003823 0.008497 |
||||
5 0.052091 -0.010767 0.014943 -0.058553 0.008492 0.018877 |
||||
6 0.130357 0.046640 -0.064725 0.015001 0.023004 -0.016631 |
||||
7 0.046640 0.179273 -0.107026 0.019209 0.029476 -0.021478 |
||||
8 -0.064725 -0.107026 0.250680 0.020899 0.031871 -0.021372 |
||||
9 0.015001 0.019209 0.020899 0.130357 0.032735 0.072753 |
||||
10 0.023004 0.029476 0.031871 0.032735 0.140141 0.084433 |
||||
11 -0.016631 -0.021478 -0.021372 0.072753 0.084433 0.289806 |
||||
12 0.015001 -0.025903 -0.011608 0.015001 -0.027703 0.006186 |
||||
13 0.008497 -0.013161 -0.007258 0.002901 -0.004160 0.002064 |
||||
14 -0.027085 0.046095 0.021261 0.028237 -0.051289 0.012265 |
||||
12 13 14 |
||||
0 -0.160758 0.069110 0.006990 |
||||
1 0.069098 -0.330645 -0.019666 |
||||
2 0.006989 -0.019667 -0.138190 |
||||
3 0.000398 -0.001135 -0.000116 |
||||
4 0.063880 0.022467 0.002273 |
||||
5 0.006460 0.002274 0.000230 |
||||
6 0.015001 0.008497 -0.027085 |
||||
7 -0.025903 -0.013161 0.046095 |
||||
8 -0.011608 -0.007258 0.021261 |
||||
9 0.015001 0.002901 0.028237 |
||||
10 -0.027703 -0.004160 -0.051289 |
||||
11 0.006186 0.002064 0.012265 |
||||
12 0.130357 -0.079374 -0.008028 |
||||
13 -0.079374 0.325498 0.022588 |
||||
14 -0.008028 0.022588 0.104435 |
||||
|
||||
$bmatrix |
||||
10 15 |
||||
0 1 2 3 4 5 |
||||
0 -1.000000 -0.000008 0.000000 1.000000 0.000008 -0.000000 |
||||
1 0.333329 0.551174 -0.764917 0.000000 0.000000 0.000000 |
||||
2 0.333329 0.386853 0.859789 0.000000 0.000000 0.000000 |
||||
3 0.333337 -0.938022 -0.094872 0.000000 0.000000 0.000000 |
||||
4 0.460973 -0.267485 -0.594505 -0.000002 0.200617 0.445879 |
||||
5 -0.460966 -0.648607 -0.065600 0.000000 0.000000 0.000000 |
||||
6 0.460966 0.648604 0.065599 0.000004 -0.486451 -0.049200 |
||||
7 -0.460971 0.267489 0.594507 0.000000 0.000000 0.000000 |
||||
8 -0.460971 0.381111 -0.528908 0.000000 0.000000 0.000000 |
||||
9 0.460974 -0.381107 0.528907 -0.000002 0.285833 -0.396680 |
||||
6 7 8 9 10 11 |
||||
0 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 |
||||
1 -0.333329 -0.551174 0.764917 0.000000 0.000000 0.000000 |
||||
2 0.000000 0.000000 0.000000 -0.333329 -0.386853 -0.859789 |
||||
3 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 |
||||
4 0.000000 0.000000 0.000000 -0.460972 0.066868 0.148626 |
||||
5 0.230483 0.295898 0.313652 0.230483 0.352709 -0.248053 |
||||
6 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 |
||||
7 0.230487 -0.391173 -0.181427 0.000000 0.000000 0.000000 |
||||
8 0.000000 0.000000 0.000000 0.230487 -0.419578 0.099428 |
||||
9 -0.460972 0.095274 -0.132227 0.000000 0.000000 0.000000 |
||||
12 13 14 |
||||
0 0.000000 0.000000 0.000000 |
||||
1 0.000000 0.000000 0.000000 |
||||
2 0.000000 0.000000 0.000000 |
||||
3 -0.333337 0.938022 0.094872 |
||||
4 0.000000 0.000000 0.000000 |
||||
5 0.000000 0.000000 0.000000 |
||||
6 -0.460970 -0.162152 -0.016400 |
||||
7 0.230484 0.123684 -0.413080 |
||||
8 0.230484 0.038468 0.429480 |
||||
9 0.000000 0.000000 0.000000 |
||||
|
||||
File diff suppressed because it is too large
Load Diff
Binary file not shown.
@ -0,0 +1,7 @@ |
||||
5 |
||||
Coordinates from ORCA-job cmmd |
||||
C 1.04434135305002 0.08211146154040 0.03592999467599 |
||||
H 2.12650178753787 0.08211981567066 0.03593006450254 |
||||
H 0.68362549970396 -0.51434769249601 0.86369257686113 |
||||
H 0.68362543813495 -0.33652506555091 -0.89449887927247 |
||||
H 0.68361592157322 1.09720148083585 0.13859624323281 |
||||
@ -0,0 +1,6 @@ |
||||
------------------------------------------------------------- |
||||
----------------------- !PROPERTIES! ------------------------ |
||||
------------------------------------------------------------- |
||||
# ------------------------------------------------------------- |
||||
----------------------- !GEOMETRIES! ------------------------ |
||||
# ------------------------------------------------------------- |
||||
@ -0,0 +1,21 @@ |
||||
5 |
||||
Coordinates from ORCA-job cmmd E -4.174962243010 |
||||
C 1.044340 0.082110 0.035930 |
||||
H 2.136540 0.082120 0.035930 |
||||
H 0.680280 -0.519880 0.871370 |
||||
H 0.680280 -0.340410 -0.903130 |
||||
H 0.680270 1.106620 0.139550 |
||||
5 |
||||
Coordinates from ORCA-job cmmd E -4.175218465760 |
||||
C 1.044341 0.082111 0.035930 |
||||
H 2.126651 0.082120 0.035930 |
||||
H 0.683576 -0.514430 0.863807 |
||||
H 0.683576 -0.336583 -0.894627 |
||||
H 0.683567 1.097342 0.138611 |
||||
5 |
||||
Coordinates from ORCA-job cmmd E -4.175218519970 |
||||
C 1.044341 0.082111 0.035930 |
||||
H 2.126502 0.082120 0.035930 |
||||
H 0.683625 -0.514348 0.863693 |
||||
H 0.683625 -0.336525 -0.894499 |
||||
H 0.683616 1.097201 0.138596 |
||||
@ -0,0 +1,34 @@ |
||||
# |
||||
# Number of atoms |
||||
# |
||||
5 |
||||
# |
||||
# The current total energy in Eh |
||||
# |
||||
-4.175218519980 |
||||
# |
||||
# The current gradient in Eh/bohr |
||||
# |
||||
-0.000000408709 |
||||
-0.000000341181 |
||||
-0.000000003239 |
||||
-0.000003240340 |
||||
0.000000142461 |
||||
-0.000000050001 |
||||
0.000001145952 |
||||
0.000001906967 |
||||
-0.000002511868 |
||||
0.000001237903 |
||||
0.000001306725 |
||||
0.000002824023 |
||||
0.000001265194 |
||||
-0.000003014973 |
||||
-0.000000258915 |
||||
# |
||||
# The atomic numbers and current coordinates in Bohr |
||||
# |
||||
6 1.9735191 0.1551682 0.0678978 |
||||
1 4.0185060 0.1551840 0.0678980 |
||||
1 1.2918650 -0.9719763 1.6321424 |
||||
1 1.2918649 -0.6359402 -1.6903579 |
||||
1 1.2918469 2.0734103 0.2619089 |
||||
Binary file not shown.
@ -0,0 +1,192 @@ |
||||
|
||||
$orca_hessian_file |
||||
|
||||
$act_atom |
||||
0 |
||||
|
||||
$act_coord |
||||
0 |
||||
|
||||
$act_energy |
||||
-4.175219 |
||||
|
||||
$hessian |
||||
15 |
||||
0 1 2 3 4 |
||||
0 5.1329012148E-01 -2.6663567559E-06 8.3835566296E-07 -2.9809731316E-01 -1.9784696379E-06 |
||||
1 -2.6663567559E-06 5.1328712912E-01 -2.6497366205E-08 -1.9726025329E-06 -4.3442777277E-02 |
||||
2 8.3835566296E-07 -2.6497366205E-08 5.1328935767E-01 -1.7634020912E-08 7.2276242091E-09 |
||||
3 -2.9809731316E-01 -1.9726025329E-06 -1.7634020912E-08 3.4272680101E-01 2.0211245618E-06 |
||||
4 -1.9784696379E-06 -4.3442777277E-02 7.2276242091E-09 2.0211245618E-06 4.6441179291E-02 |
||||
5 -1.7116830436E-08 7.2320836845E-09 -4.3442884873E-02 1.0454268310E-07 1.5596984091E-08 |
||||
6 -7.1733742694E-02 -4.6783019481E-02 6.4926425576E-02 -1.4874469674E-02 -1.9611323313E-02 |
||||
7 -4.6782960343E-02 -1.2079849231E-01 1.0735996309E-01 -1.3733460307E-03 -6.2451045673E-04 |
||||
8 6.4926271962E-02 1.0735982095E-01 -1.9243359408E-01 1.9056658411E-03 1.1233724602E-03 |
||||
9 -7.1733749665E-02 -3.2835255893E-02 -7.2979874524E-02 -1.4874557137E-02 -1.3764589681E-02 |
||||
10 -3.2835212863E-02 -8.1549006178E-02 -8.4698552890E-02 -9.6399521602E-04 -2.1374725375E-04 |
||||
11 -7.2979703320E-02 -8.4698425775E-02 -2.3168748610E-01 -2.1420126424E-03 -8.8624128993E-04 |
||||
12 -7.1735221884E-02 7.9622913833E-02 8.0526283576E-03 -1.4874988941E-02 3.3375870456E-02 |
||||
13 7.9622824479E-02 -2.6750649802E-01 -2.2661386241E-02 2.3368513654E-03 -2.1595522467E-03 |
||||
14 8.0526082358E-03 -2.2661370610E-02 -4.5734620980E-02 2.3640040325E-04 -2.3715469799E-04 |
||||
5 6 7 8 9 |
||||
0 -1.7116830436E-08 -7.1733742694E-02 -4.6782960343E-02 6.4926271962E-02 -7.1733749665E-02 |
||||
1 7.2320836845E-09 -4.6783019481E-02 -1.2079849231E-01 1.0735982095E-01 -3.2835255893E-02 |
||||
2 -4.3442884873E-02 6.4926425576E-02 1.0735996309E-01 -1.9243359408E-01 -7.2979874524E-02 |
||||
3 1.0454268310E-07 -1.4874469674E-02 -1.3733460307E-03 1.9056658411E-03 -1.4874557137E-02 |
||||
4 1.5596984091E-08 -1.9611323313E-02 -6.2451045673E-04 1.1233724602E-03 -1.3764589681E-02 |
||||
5 4.6441174206E-02 2.7216470791E-02 1.1236342607E-03 -1.3739986007E-03 -3.0592163721E-02 |
||||
6 2.7216470791E-02 7.9358012224E-02 5.4431671651E-02 -7.5541061727E-02 3.6257810679E-03 |
||||
7 1.1236342607E-03 5.4431671651E-02 1.3644442522E-01 -1.2491155865E-01 3.9350425729E-03 |
||||
8 -1.3739986007E-03 -7.5541061727E-02 -1.2491155865E-01 2.1979006093E-01 9.4495234104E-03 |
||||
9 -3.0592163721E-02 3.6257810679E-03 3.9350425729E-03 9.4495234104E-03 7.9358100288E-02 |
||||
10 -8.8657495192E-04 5.7474554883E-03 6.7159136625E-03 1.6203333770E-02 3.8203656742E-02 |
||||
11 -1.7848534176E-03 -8.4702978109E-03 -9.2690123799E-03 -2.7214652258E-02 8.4911071790E-02 |
||||
12 3.3756054802E-03 3.6258970273E-03 -1.0209047413E-02 -7.4228743024E-04 3.6259033802E-03 |
||||
13 -2.3708276366E-04 6.2163065628E-03 -2.1734810904E-02 2.2247745899E-04 4.4619543959E-03 |
||||
14 1.6113030257E-04 -8.1328347074E-03 2.5694815653E-02 1.2359268027E-03 9.2128031272E-03 |
||||
10 11 12 13 14 |
||||
0 -3.2835212863E-02 -7.2979703320E-02 -7.1735221884E-02 7.9622824479E-02 8.0526082358E-03 |
||||
1 -8.1549006178E-02 -8.4698425775E-02 7.9622913833E-02 -2.6750649802E-01 -2.2661370610E-02 |
||||
2 -8.4698552890E-02 -2.3168748610E-01 8.0526283576E-03 -2.2661386241E-02 -4.5734620980E-02 |
||||
3 -9.6399521602E-04 -2.1420126424E-03 -1.4874988941E-02 2.3368513654E-03 2.3640040325E-04 |
||||
4 -2.1374725375E-04 -8.8624128993E-04 3.3375870456E-02 -2.1595522467E-03 -2.3715469799E-04 |
||||
5 -8.8657495192E-04 -1.7848534176E-03 3.3756054802E-03 -2.3708276366E-04 1.6113030257E-04 |
||||
6 5.7474554883E-03 -8.4702978109E-03 3.6258970273E-03 6.2163065628E-03 -8.1328347074E-03 |
||||
7 6.7159136625E-03 -9.2690123799E-03 -1.0209047413E-02 -2.1734810904E-02 2.5694815653E-02 |
||||
8 1.6203333770E-02 -2.7214652258E-02 -7.4228743024E-04 2.2247745899E-04 1.2359268027E-03 |
||||
9 3.8203656742E-02 8.4911071790E-02 3.6259033802E-03 4.4619543959E-03 9.2128031272E-03 |
||||
10 9.0777856163E-02 9.8545399446E-02 -1.0150949331E-02 -1.5729415534E-02 -2.9162035420E-02 |
||||
11 9.8545399446E-02 2.6546069193E-01 -1.3169360375E-03 -3.6895800365E-03 -4.7694116180E-03 |
||||
12 -1.0150949331E-02 -1.3169360375E-03 7.9359888349E-02 -9.2640251677E-02 -9.3692112021E-03 |
||||
13 -1.5729415534E-02 -3.6895800365E-03 -9.2640251677E-02 3.0713520326E-01 2.6366155060E-02 |
||||
14 -2.9162035420E-02 -4.7694116180E-03 -9.3692112021E-03 2.6366155060E-02 4.9107604906E-02 |
||||
|
||||
$vibrational_frequencies |
||||
15 |
||||
0 0.000000 |
||||
1 0.000000 |
||||
2 0.000000 |
||||
3 0.000000 |
||||
4 0.000000 |
||||
5 0.000000 |
||||
6 1385.801243 |
||||
7 1385.807833 |
||||
8 1385.817738 |
||||
9 1557.267071 |
||||
10 1557.277517 |
||||
11 3090.006354 |
||||
12 3103.916950 |
||||
13 3103.935349 |
||||
14 3103.957551 |
||||
|
||||
$normal_modes |
||||
15 15 |
||||
0 1 2 3 4 |
||||
0 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 |
||||
1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 |
||||
2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 |
||||
3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 |
||||
4 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 |
||||
5 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 |
||||
6 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 |
||||
7 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 |
||||
8 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 |
||||
9 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 |
||||
10 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 |
||||
11 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 |
||||
12 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 |
||||
13 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 |
||||
14 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 |
||||
5 6 7 8 9 |
||||
0 0.0000000000E+00 9.6797657942E-02 8.2365346046E-02 -2.1255744557E-02 1.3565503999E-06 |
||||
1 0.0000000000E+00 8.4411040010E-02 -8.9025947952E-02 3.9430470446E-02 8.4463207128E-06 |
||||
2 0.0000000000E+00 1.0518163403E-02 -4.3542418206E-02 -1.2082603904E-01 2.5431002121E-06 |
||||
3 0.0000000000E+00 4.5039867057E-02 3.8319275010E-02 -9.8888064412E-03 4.0940917893E-06 |
||||
4 0.0000000000E+00 -3.9678163781E-01 4.1848772921E-01 -1.8536275006E-01 -4.7936966115E-01 |
||||
5 0.0000000000E+00 -4.9439500527E-02 2.0468256538E-01 5.6800147233E-01 -1.4229946023E-01 |
||||
6 0.0000000000E+00 -3.3323101216E-01 -3.6705927428E-01 2.8430357692E-01 1.5535215297E-01 |
||||
7 0.0000000000E+00 -1.9539178912E-01 4.5182775143E-01 1.1952435584E-01 3.5085591294E-01 |
||||
8 0.0000000000E+00 -3.2903426800E-01 1.5850581178E-01 1.4488860669E-01 3.2050854553E-01 |
||||
9 0.0000000000E+00 -3.2769383579E-01 -4.6367987556E-01 -6.4905337996E-02 3.0776788299E-01 |
||||
10 0.0000000000E+00 -2.4901821935E-01 3.2974389776E-01 -3.7666601478E-01 3.0071279184E-01 |
||||
11 0.0000000000E+00 2.7910711546E-01 7.3591678003E-03 1.4284036761E-01 -2.5461243337E-01 |
||||
12 0.0000000000E+00 -5.3752441350E-01 -1.8901878724E-01 4.3767103099E-02 -4.6314029427E-01 |
||||
13 0.0000000000E+00 -1.6462283940E-01 -1.3925515138E-01 -2.7336246289E-02 -1.7229968725E-01 |
||||
14 0.0000000000E+00 -2.5964359463E-02 1.4828974182E-01 5.8399331822E-01 7.6373045314E-02 |
||||
10 11 12 13 14 |
||||
0 -7.9127379703E-07 9.7553325878E-05 -9.3441729587E-03 2.0992456319E-02 -8.4210637714E-02 |
||||
1 -2.6770649591E-07 6.5147540638E-05 -3.0512090500E-02 7.8495911765E-02 2.2953731977E-02 |
||||
2 1.0298204828E-06 -2.1731165731E-05 8.1248104559E-02 3.1893066657E-02 -1.0650293390E-03 |
||||
3 -1.2447062918E-06 4.9903254676E-01 9.2484178440E-02 -2.0748948882E-01 8.3094350740E-01 |
||||
4 1.4228805621E-01 3.4317001329E-05 -1.4110337985E-02 3.6300337934E-02 1.0620974834E-02 |
||||
5 -4.7933265552E-01 -1.0101399734E-05 3.7574805097E-02 1.4749333888E-02 -4.9217932073E-04 |
||||
6 -4.4506967419E-01 -1.6691136091E-01 2.7803414614E-01 -7.9154449480E-02 1.1150877196E-02 |
||||
7 2.2567287332E-01 -2.7604255955E-01 4.5277635485E-01 -1.1063369599E-01 9.3455982976E-02 |
||||
8 -3.1334047752E-02 3.8312432019E-01 -6.1036905838E-01 2.1867547957E-01 -1.1545783368E-01 |
||||
9 3.5708300928E-01 -1.6675280959E-01 -1.9349240750E-01 -2.1308515106E-01 3.0085401986E-02 |
||||
10 -3.4948440847E-01 -1.9355090358E-01 -2.3365818721E-01 -2.2226371481E-01 9.0732549420E-02 |
||||
11 1.8809950526E-02 -4.3025387674E-01 -4.5037152473E-01 -5.5992947067E-01 1.7757149370E-01 |
||||
12 8.7997338176E-02 -1.6653078994E-01 -6.5683792677E-02 2.4958981073E-01 1.3124677054E-01 |
||||
13 -1.8473331162E-02 4.6878286924E-01 1.5856431221E-01 -6.3873466941E-01 -4.6831870839E-01 |
||||
14 4.9184448174E-01 4.7398599447E-02 5.5039801961E-02 -5.3522747167E-02 -4.8930937645E-02 |
||||
|
||||
# |
||||
# The atoms: label mass x y z (in bohrs) |
||||
# |
||||
$atoms |
||||
5 |
||||
C 12.01100 1.973519147593 0.155168174767 0.067897849931 |
||||
H 1.00800 4.018506001741 0.155183961786 0.067897981884 |
||||
H 1.00800 1.291864972606 -0.971976276432 1.632142434168 |
||||
H 1.00800 1.291864856257 -0.635940211091 -1.690357908924 |
||||
H 1.00800 1.291846872562 2.073410312513 0.261908942900 |
||||
|
||||
$actual_temperature |
||||
0.000000 |
||||
|
||||
$frequency_scale_factor |
||||
1.000000 |
||||
|
||||
$dipole_derivatives |
||||
15 |
||||
-0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 |
||||
0.0000000000E+00 -0.0000000000E+00 0.0000000000E+00 |
||||
0.0000000000E+00 0.0000000000E+00 -0.0000000000E+00 |
||||
-2.0000000000E-01 0.0000000000E+00 0.0000000000E+00 |
||||
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 |
||||
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 |
||||
0.0000000000E+00 -0.0000000000E+00 0.0000000000E+00 |
||||
-0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 |
||||
0.0000000000E+00 0.0000000000E+00 -0.0000000000E+00 |
||||
0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00 |
||||
-0.0000000000E+00 0.0000000000E+00 -0.0000000000E+00 |
||||
-0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00 |
||||
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 |
||||
0.0000000000E+00 -2.0000000000E-01 -0.0000000000E+00 |
||||
0.0000000000E+00 -0.0000000000E+00 0.0000000000E+00 |
||||
|
||||
# |
||||
# The IR spectrum |
||||
# wavenumber eps Int TX TY TZ |
||||
# |
||||
$ir_spectrum |
||||
15 |
||||
0.00 0.00000000 0.00000000 0.000000 0.000000 0.000000 |
||||
0.00 0.00000000 0.00000000 0.000000 0.000000 0.000000 |
||||
0.00 0.00000000 0.00000000 0.000000 0.000000 0.000000 |
||||
0.00 0.00000000 0.00000000 0.000000 0.000000 0.000000 |
||||
0.00 0.00000000 0.00000000 0.000000 0.000000 0.000000 |
||||
0.00 0.00000000 0.00000000 0.000000 0.000000 0.000000 |
||||
1385.80 0.00018877 0.95396870 -0.001721 0.006289 0.000000 |
||||
1385.81 0.00013518 0.68316648 -0.001464 0.005320 0.000000 |
||||
1385.82 0.00000548 0.02767528 0.000378 0.001044 0.000000 |
||||
1557.27 0.00022726 1.14847005 -0.000000 0.006748 0.000000 |
||||
1557.28 0.00000261 0.01320204 0.000000 0.000724 0.000000 |
||||
3090.01 0.00358864 18.13550971 -0.013875 -0.013034 0.000000 |
||||
3103.92 0.00023814 1.20345796 -0.002465 -0.004227 0.000000 |
||||
3103.94 0.00318759 16.10877850 0.005531 0.017026 0.000000 |
||||
3103.96 0.00642976 32.49334901 -0.022149 0.012483 0.000000 |
||||
|
||||
|
||||
$end |
||||
|
||||
@ -0,0 +1,13 @@ |
||||
#CMMDE generated Orca input file |
||||
!XTB2 Numfreq |
||||
%pal |
||||
nprocs 1 |
||||
end |
||||
|
||||
*xyzfile 0 1 ../cmmd.xyz |
||||
|
||||
%freq |
||||
scalfreq 1 |
||||
Temp 298.15 |
||||
Pressure 1.0 |
||||
end |
||||
@ -0,0 +1,711 @@ |
||||
|
||||
***************** |
||||
* O R C A * |
||||
***************** |
||||
|
||||
#, |
||||
### |
||||
#### |
||||
##### |
||||
###### |
||||
########, |
||||
,,################,,,,, |
||||
,,#################################,, |
||||
,,##########################################,, |
||||
,#########################################, ''#####, |
||||
,#############################################,, '####, |
||||
,##################################################,,,,####, |
||||
,###########'''' ''''############################### |
||||
,#####'' ,,,,##########,,,, '''####''' '#### |
||||
,##' ,,,,###########################,,, '## |
||||
' ,,###'''' '''############,,, |
||||
,,##'' '''############,,,, ,,,,,,###'' |
||||
,#'' '''#######################''' |
||||
' ''''####'''' |
||||
,#######, #######, ,#######, ## |
||||
,#' '#, ## ## ,#' '#, #''# ###### ,####, |
||||
## ## ## ,#' ## #' '# # #' '# |
||||
## ## ####### ## ,######, #####, # # |
||||
'#, ,#' ## ## '#, ,#' ,# #, ## #, ,# |
||||
'#######' ## ## '#######' #' '# #####' # '####' |
||||
|
||||
|
||||
|
||||
####################################################### |
||||
# -***- # |
||||
# Department of theory and spectroscopy # |
||||
# Directorship and core code : Frank Neese # |
||||
# Max Planck Institute fuer Kohlenforschung # |
||||
# Kaiser Wilhelm Platz 1 # |
||||
# D-45470 Muelheim/Ruhr # |
||||
# Germany # |
||||
# # |
||||
# All rights reserved # |
||||
# -***- # |
||||
####################################################### |
||||
|
||||
|
||||
Program Version 5.0.2 - RELEASE - |
||||
|
||||
|
||||
With contributions from (in alphabetic order): |
||||
Daniel Aravena : Magnetic Suceptibility |
||||
Michael Atanasov : Ab Initio Ligand Field Theory (pilot matlab implementation) |
||||
Alexander A. Auer : GIAO ZORA, VPT2 properties, NMR spectrum |
||||
Ute Becker : Parallelization |
||||
Giovanni Bistoni : ED, misc. LED, open-shell LED, HFLD |
||||
Martin Brehm : Molecular dynamics |
||||
Dmytro Bykov : SCF Hessian |
||||
Vijay G. Chilkuri : MRCI spin determinant printing, contributions to CSF-ICE |
||||
Dipayan Datta : RHF DLPNO-CCSD density |
||||
Achintya Kumar Dutta : EOM-CC, STEOM-CC |
||||
Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI |
||||
Miquel Garcia : C-PCM and meta-GGA Hessian, CC/C-PCM, Gaussian charge scheme |
||||
Yang Guo : DLPNO-NEVPT2, F12-NEVPT2, CIM, IAO-localization |
||||
Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods |
||||
Benjamin Helmich-Paris : MC-RPA, TRAH-SCF, COSX integrals |
||||
Lee Huntington : MR-EOM, pCC |
||||
Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM |
||||
Marcus Kettner : VPT2 |
||||
Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density, CASPT2, CASPT2-K |
||||
Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian |
||||
Martin Krupicka : Initial AUTO-CI |
||||
Lucas Lang : DCDCAS |
||||
Marvin Lechner : AUTO-CI (C++ implementation), FIC-MRCC |
||||
Dagmar Lenk : GEPOL surface, SMD |
||||
Dimitrios Liakos : Extrapolation schemes; Compound Job, initial MDCI parallelization |
||||
Dimitrios Manganas : Further ROCIS development; embedding schemes |
||||
Dimitrios Pantazis : SARC Basis sets |
||||
Anastasios Papadopoulos: AUTO-CI, single reference methods and gradients |
||||
Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA, ECA, R-Raman, ABS, FL, XAS/XES, NRVS |
||||
Peter Pinski : DLPNO-MP2, DLPNO-MP2 Gradient |
||||
Christoph Reimann : Effective Core Potentials |
||||
Marius Retegan : Local ZFS, SOC |
||||
Christoph Riplinger : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples |
||||
Tobias Risthaus : Range-separated hybrids, TD-DFT gradient, RPA, STAB |
||||
Michael Roemelt : Original ROCIS implementation |
||||
Masaaki Saitow : Open-shell DLPNO-CCSD energy and density |
||||
Barbara Sandhoefer : DKH picture change effects |
||||
Avijit Sen : IP-ROCIS |
||||
Kantharuban Sivalingam : CASSCF convergence, NEVPT2, FIC-MRCI |
||||
Bernardo de Souza : ESD, SOC TD-DFT |
||||
Georgi Stoychev : AutoAux, RI-MP2 NMR, DLPNO-MP2 response |
||||
Willem Van den Heuvel : Paramagnetic NMR |
||||
Boris Wezisla : Elementary symmetry handling |
||||
Frank Wennmohs : Technical directorship |
||||
|
||||
|
||||
We gratefully acknowledge several colleagues who have allowed us to |
||||
interface, adapt or use parts of their codes: |
||||
Stefan Grimme, W. Hujo, H. Kruse, P. Pracht, : VdW corrections, initial TS optimization, |
||||
C. Bannwarth, S. Ehlert DFT functionals, gCP, sTDA/sTD-DF |
||||
Ed Valeev, F. Pavosevic, A. Kumar : LibInt (2-el integral package), F12 methods |
||||
Garnet Chan, S. Sharma, J. Yang, R. Olivares : DMRG |
||||
Ulf Ekstrom : XCFun DFT Library |
||||
Mihaly Kallay : mrcc (arbitrary order and MRCC methods) |
||||
Jiri Pittner, Ondrej Demel : Mk-CCSD |
||||
Frank Weinhold : gennbo (NPA and NBO analysis) |
||||
Christopher J. Cramer and Donald G. Truhlar : smd solvation model |
||||
Lars Goerigk : TD-DFT with DH, B97 family of functionals |
||||
V. Asgeirsson, H. Jonsson : NEB implementation |
||||
FAccTs GmbH : IRC, NEB, NEB-TS, DLPNO-Multilevel, CI-OPT |
||||
MM, QMMM, 2- and 3-layer-ONIOM, Crystal-QMMM, |
||||
LR-CPCM, SF, NACMEs, symmetry and pop. for TD-DFT, |
||||
nearIR, NL-DFT gradient (VV10), updates on ESD, |
||||
ML-optimized integration grids |
||||
S Lehtola, MJT Oliveira, MAL Marques : LibXC Library |
||||
Liviu Ungur et al : ANISO software |
||||
|
||||
|
||||
Your calculation uses the libint2 library for the computation of 2-el integrals |
||||
For citations please refer to: http://libint.valeyev.net |
||||
|
||||
Your ORCA version has been built with support for libXC version: 5.1.0 |
||||
For citations please refer to: https://tddft.org/programs/libxc/ |
||||
|
||||
This ORCA versions uses: |
||||
CBLAS interface : Fast vector & matrix operations |
||||
LAPACKE interface : Fast linear algebra routines |
||||
SCALAPACK package : Parallel linear algebra routines |
||||
Shared memory : Shared parallel matrices |
||||
BLAS/LAPACK : OpenBLAS 0.3.15 USE64BITINT DYNAMIC_ARCH NO_AFFINITY SkylakeX SINGLE_THREADED |
||||
Core in use : SkylakeX |
||||
Copyright (c) 2011-2014, The OpenBLAS Project |
||||
|
||||
|
||||
|
||||
|
||||
*************************************** |
||||
The coordinates will be read from file: ../cmmd.xyz |
||||
*************************************** |
||||
|
||||
|
||||
Your calculation utilizes the semiempirical GFN2-xTB method |
||||
Please cite in your paper: |
||||
C. Bannwarth, Ehlert S., S. Grimme, J. Chem. Theory Comput., 15, (2019), 1652. |
||||
|
||||
|
||||
================================================================================ |
||||
|
||||
================================================================================ |
||||
WARNINGS |
||||
Please study these warnings very carefully! |
||||
================================================================================ |
||||
|
||||
WARNING: Gradients needed for Numerical Frequencies |
||||
===> : Setting RunTyp to EnGrad |
||||
|
||||
WARNING: Found dipole moment calculation with XTB calculation |
||||
===> : Switching off dipole moment calculation |
||||
|
||||
|
||||
WARNING: TRAH-SCF for XTB is not implemented! |
||||
===> : Turning TRAH off! |
||||
|
||||
================================================================================ |
||||
INPUT FILE |
||||
================================================================================ |
||||
NAME = cmmd.in |
||||
| 1> #CMMDE generated Orca input file |
||||
| 2> !XTB2 Numfreq |
||||
| 3> %pal |
||||
| 4> nprocs 1 |
||||
| 5> end |
||||
| 6> |
||||
| 7> *xyzfile 0 1 ../cmmd.xyz |
||||
| 8> |
||||
| 9> %freq |
||||
| 10> scalfreq 1 |
||||
| 11> Temp 298.15 |
||||
| 12> Pressure 1.0 |
||||
| 13> end |
||||
| 14> |
||||
| 15> ****END OF INPUT**** |
||||
================================================================================ |
||||
|
||||
******************************* |
||||
* Energy+Gradient Calculation * |
||||
******************************* |
||||
|
||||
----------------------------------------------------------- |
||||
| ===================== | |
||||
| x T B | |
||||
| ===================== | |
||||
| S. Grimme | |
||||
| Mulliken Center for Theoretical Chemistry | |
||||
| University of Bonn | |
||||
| Aditya W. Sakti | |
||||
| Departemen Kimia | |
||||
| Universitas Pertamina | |
||||
----------------------------------------------------------- |
||||
|
||||
* xtb version 6.4.1 (060166e8e329d5f5f0e407f406ce482635821d54) compiled by '@Linux' on 12/03/2021 |
||||
|
||||
xtb is free software: you can redistribute it and/or modify it under |
||||
the terms of the GNU Lesser General Public License as published by |
||||
the Free Software Foundation, either version 3 of the License, or |
||||
(at your option) any later version. |
||||
|
||||
xtb is distributed in the hope that it will be useful, |
||||
but WITHOUT ANY WARRANTY; without even the implied warranty of |
||||
MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the |
||||
GNU Lesser General Public License for more details. |
||||
|
||||
Cite this work as: |
||||
* C. Bannwarth, E. Caldeweyher, S. Ehlert, A. Hansen, P. Pracht, |
||||
J. Seibert, S. Spicher, S. Grimme, WIREs Comput. Mol. Sci., 2020, 11, |
||||
e01493. DOI: 10.1002/wcms.1493 |
||||
|
||||
for GFN2-xTB: |
||||
* C. Bannwarth, S. Ehlert and S. Grimme., J. Chem. Theory Comput., 2019, |
||||
15, 1652-1671. DOI: 10.1021/acs.jctc.8b01176 |
||||
for GFN1-xTB: |
||||
* S. Grimme, C. Bannwarth, P. Shushkov, J. Chem. Theory Comput., 2017, |
||||
13, 1989-2009. DOI: 10.1021/acs.jctc.7b00118 |
||||
for GFN0-xTB: |
||||
* P. Pracht, E. Caldeweyher, S. Ehlert, S. Grimme, ChemRxiv, 2019, preprint. |
||||
DOI: 10.26434/chemrxiv.8326202.v1 |
||||
for GFN-FF: |
||||
* S. Spicher and S. Grimme, Angew. Chem. Int. Ed., 2020, 59, 15665-15673. |
||||
DOI: 10.1002/anie.202004239 |
||||
|
||||
for ALPB and GBSA implicit solvation: |
||||
* S. Ehlert, M. Stahn, S. Spicher, S. Grimme, J. Chem. Theory Comput., |
||||
2021, 17, 4250-4261. DOI: 10.1021/acs.jctc.1c00471 |
||||
|
||||
for DFT-D4: |
||||
* E. Caldeweyher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2017, |
||||
147, 034112. DOI: 10.1063/1.4993215 |
||||
* E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher, |
||||
C. Bannwarth and S. Grimme, J. Chem. Phys., 2019, 150, 154122. |
||||
DOI: 10.1063/1.5090222 |
||||
* E. Caldeweyher, J.-M. Mewes, S. Ehlert and S. Grimme, Phys. Chem. Chem. Phys. |
||||
2020, 22, 8499-8512. DOI: 10.1039/D0CP00502A |
||||
|
||||
for sTDA-xTB: |
||||
* S. Grimme and C. Bannwarth, J. Chem. Phys., 2016, 145, 054103. |
||||
DOI: 10.1063/1.4959605 |
||||
|
||||
in the mass-spec context: |
||||
* V. Asgeirsson, C. Bauer and S. Grimme, Chem. Sci., 2017, 8, 4879. |
||||
DOI: 10.1039/c7sc00601b |
||||
* J. Koopman and S. Grimme, ACS Omega 2019, 4, 12, 15120-15133. |
||||
DOI: 10.1021/acsomega.9b02011 |
||||
|
||||
for metadynamics refer to: |
||||
* S. Grimme, J. Chem. Theory Comput., 2019, 155, 2847-2862 |
||||
DOI: 10.1021/acs.jctc.9b00143 |
||||
|
||||
for SPH calculations refer to: |
||||
* S. Spicher and S. Grimme, J. Chem. Theory Comput., 2021, 17, 1701-1714 |
||||
DOI: 10.1021/acs.jctc.0c01306 |
||||
|
||||
with help from (in alphabetical order) |
||||
P. Atkinson, C. Bannwarth, F. Bohle, G. Brandenburg, E. Caldeweyher |
||||
M. Checinski, S. Dohm, S. Ehlert, S. Ehrlich, I. Gerasimov, J. Koopman |
||||
C. Lavigne, S. Lehtola, F. März, M. Müller, F. Musil, H. Neugebauer |
||||
J. Pisarek, C. Plett, P. Pracht, J. Seibert, P. Shushkov, S. Spicher |
||||
M. Stahn, M. Steiner, T. Strunk, J. Stückrath, T. Rose, and J. Unsleber |
||||
|
||||
* started run on 2022/07/22 at 20:01:44.804 |
||||
|
||||
------------------------------------------------- |
||||
| Calculation Setup | |
||||
------------------------------------------------- |
||||
|
||||
program call : /home/adit/opt/orca/otool_xtb cmmd_XTB.xyz --grad -c 0 -u 0 -P 1 --namespace cmmd --input cmmd_XTB.input.tmp --acc 1.000000 |
||||
hostname : compute |
||||
calculation namespace : cmmd |
||||
coordinate file : cmmd_XTB.xyz |
||||
number of atoms : 5 |
||||
number of electrons : 8 |
||||
charge : 0 |
||||
spin : 0.0 |
||||
first test random number : 0.28638523637135 |
||||
|
||||
ID Z sym. atoms |
||||
1 6 C 1 |
||||
2 1 H 2-5 |
||||
|
||||
------------------------------------------------- |
||||
| G F N 2 - x T B | |
||||
------------------------------------------------- |
||||
|
||||
Reference 10.1021/acs.jctc.8b01176 |
||||
* Hamiltonian: |
||||
H0-scaling (s, p, d) 1.850000 2.230000 2.230000 |
||||
zeta-weighting 0.500000 |
||||
* Dispersion: |
||||
s8 2.700000 |
||||
a1 0.520000 |
||||
a2 5.000000 |
||||
s9 5.000000 |
||||
* Repulsion: |
||||
kExp 1.500000 1.000000 |
||||
rExp 1.000000 |
||||
* Coulomb: |
||||
alpha 2.000000 |
||||
third order shell-resolved |
||||
anisotropic true |
||||
a3 3.000000 |
||||
a5 4.000000 |
||||
cn-shift 1.200000 |
||||
cn-exp 4.000000 |
||||
max-rad 5.000000 |
||||
|
||||
|
||||
................................................... |
||||
: SETUP : |
||||
:.................................................: |
||||
: # basis functions 8 : |
||||
: # atomic orbitals 8 : |
||||
: # shells 6 : |
||||
: # electrons 8 : |
||||
: max. iterations 250 : |
||||
: Hamiltonian GFN2-xTB : |
||||
: restarted? false : |
||||
: GBSA solvation false : |
||||
: PC potential false : |
||||
: electronic temp. 300.0000000 K : |
||||
: accuracy 1.0000000 : |
||||
: -> integral cutoff 0.2500000E+02 : |
||||
: -> integral neglect 0.1000000E-07 : |
||||
: -> SCF convergence 0.1000000E-05 Eh : |
||||
: -> wf. convergence 0.1000000E-03 e : |
||||
: Broyden damping 0.4000000 : |
||||
................................................... |
||||
|
||||
iter E dE RMSdq gap omega full diag |
||||
1 -4.2352961 -0.423530E+01 0.243E+00 17.75 0.0 T |
||||
2 -4.2472613 -0.119651E-01 0.928E-01 17.57 1.0 T |
||||
3 -4.2474252 -0.163901E-03 0.500E-01 17.46 1.0 T |
||||
4 -4.2474673 -0.421128E-04 0.924E-02 17.36 1.0 T |
||||
5 -4.2474672 0.111480E-06 0.698E-03 17.35 6.4 T |
||||
6 -4.2474673 -0.145702E-06 0.191E-04 17.35 233.9 T |
||||
7 -4.2474673 -0.109869E-09 0.432E-06 17.35 10344.8 T |
||||
|
||||
*** convergence criteria satisfied after 7 iterations *** |
||||
|
||||
# Occupation Energy/Eh Energy/eV |
||||
------------------------------------------------------------- |
||||
1 2.0000 -0.5818361 -15.8326 |
||||
2 2.0000 -0.4674581 -12.7202 |
||||
3 2.0000 -0.4674581 -12.7202 |
||||
4 2.0000 -0.4674579 -12.7202 (HOMO) |
||||
5 0.1702647 4.6331 (LUMO) |
||||
6 0.2292564 6.2384 |
||||
7 0.2292575 6.2384 |
||||
8 0.2292580 6.2384 |
||||
------------------------------------------------------------- |
||||
HL-Gap 0.6377226 Eh 17.3533 eV |
||||
Fermi-level -0.1485966 Eh -4.0435 eV |
||||
|
||||
SCC (total) 0 d, 0 h, 0 min, 0.021 sec |
||||
SCC setup ... 0 min, 0.000 sec ( 0.604%) |
||||
Dispersion ... 0 min, 0.000 sec ( 0.142%) |
||||
classical contributions ... 0 min, 0.000 sec ( 0.098%) |
||||
integral evaluation ... 0 min, 0.000 sec ( 0.910%) |
||||
iterations ... 0 min, 0.020 sec ( 95.478%) |
||||
molecular gradient ... 0 min, 0.000 sec ( 1.911%) |
||||
printout ... 0 min, 0.000 sec ( 0.795%) |
||||
|
||||
::::::::::::::::::::::::::::::::::::::::::::::::::::: |
||||
:: SUMMARY :: |
||||
::::::::::::::::::::::::::::::::::::::::::::::::::::: |
||||
:: total energy -4.175218519976 Eh :: |
||||
:: gradient norm 0.000006636122 Eh/a0 :: |
||||
:: HOMO-LUMO gap 17.353314919929 eV :: |
||||
::.................................................:: |
||||
:: SCC energy -4.247467308451 Eh :: |
||||
:: -> isotropic ES 0.002035567940 Eh :: |
||||
:: -> anisotropic ES 0.002321540923 Eh :: |
||||
:: -> anisotropic XC 0.003585096725 Eh :: |
||||
:: -> dispersion -0.000661011606 Eh :: |
||||
:: repulsion energy 0.072248782884 Eh :: |
||||
:: add. restraining 0.000000000000 Eh :: |
||||
:: total charge 0.000000000000 e :: |
||||
::::::::::::::::::::::::::::::::::::::::::::::::::::: |
||||
|
||||
|
||||
Property printout bound to 'properties.out' |
||||
|
||||
------------------------------------------------- |
||||
| TOTAL ENERGY -4.175218519976 Eh | |
||||
| GRADIENT NORM 0.000006636122 Eh/α | |
||||
| HOMO-LUMO GAP 17.353314919929 eV | |
||||
------------------------------------------------- |
||||
|
||||
------------------------------------------------------------------------ |
||||
* finished run on 2022/07/22 at 20:01:44.835 |
||||
------------------------------------------------------------------------ |
||||
total: |
||||
* wall-time: 0 d, 0 h, 0 min, 0.032 sec |
||||
* cpu-time: 0 d, 0 h, 0 min, 0.014 sec |
||||
* ratio c/w: 0.452 speedup |
||||
SCF: |
||||
* wall-time: 0 d, 0 h, 0 min, 0.021 sec |
||||
* cpu-time: 0 d, 0 h, 0 min, 0.004 sec |
||||
* ratio c/w: 0.185 speedup |
||||
|
||||
|
||||
------------------------- -------------------- |
||||
FINAL SINGLE POINT ENERGY -4.175218519980 |
||||
------------------------- -------------------- |
||||
|
||||
|
||||
---------------------------------------------------------------------------- |
||||
ORCA NUMERICAL FREQUENCIES |
||||
---------------------------------------------------------------------------- |
||||
|
||||
Number of atoms ... 5 |
||||
Central differences ... used |
||||
Number of displacements ... 30 |
||||
Numerical increment ... 5.000e-03 bohr |
||||
IR-spectrum generation ... on |
||||
Raman-spectrum generation ... off |
||||
Surface Crossing Hessian ... off |
||||
|
||||
The output will be reduced. Please look at the following files: |
||||
SCF program output ... >cmmd.lastscf |
||||
Integral program output ... >cmmd.lastint |
||||
Gradient program output ... >cmmd.lastgrad |
||||
Dipole moment program output ... >cmmd.lastmom |
||||
AutoCI program output ... >cmmd.lastautoci |
||||
|
||||
<< Calculating on displaced geometry 1 (of 30) >> |
||||
<< Calculating on displaced geometry 2 (of 30) >> |
||||
<< Calculating on displaced geometry 3 (of 30) >> |
||||
<< Calculating on displaced geometry 4 (of 30) >> |
||||
<< Calculating on displaced geometry 5 (of 30) >> |
||||
<< Calculating on displaced geometry 6 (of 30) >> |
||||
<< Calculating on displaced geometry 7 (of 30) >> |
||||
<< Calculating on displaced geometry 8 (of 30) >> |
||||
<< Calculating on displaced geometry 9 (of 30) >> |
||||
<< Calculating on displaced geometry 10 (of 30) >> |
||||
<< Calculating on displaced geometry 11 (of 30) >> |
||||
<< Calculating on displaced geometry 12 (of 30) >> |
||||
<< Calculating on displaced geometry 13 (of 30) >> |
||||
<< Calculating on displaced geometry 14 (of 30) >> |
||||
<< Calculating on displaced geometry 15 (of 30) >> |
||||
<< Calculating on displaced geometry 16 (of 30) >> |
||||
<< Calculating on displaced geometry 17 (of 30) >> |
||||
<< Calculating on displaced geometry 18 (of 30) >> |
||||
<< Calculating on displaced geometry 19 (of 30) >> |
||||
<< Calculating on displaced geometry 20 (of 30) >> |
||||
<< Calculating on displaced geometry 21 (of 30) >> |
||||
<< Calculating on displaced geometry 22 (of 30) >> |
||||
<< Calculating on displaced geometry 23 (of 30) >> |
||||
<< Calculating on displaced geometry 24 (of 30) >> |
||||
<< Calculating on displaced geometry 25 (of 30) >> |
||||
<< Calculating on displaced geometry 26 (of 30) >> |
||||
<< Calculating on displaced geometry 27 (of 30) >> |
||||
<< Calculating on displaced geometry 28 (of 30) >> |
||||
<< Calculating on displaced geometry 29 (of 30) >> |
||||
<< Calculating on displaced geometry 30 (of 30) >> |
||||
|
||||
----------------------- |
||||
VIBRATIONAL FREQUENCIES |
||||
----------------------- |
||||
|
||||
Scaling factor for frequencies = 1.000000000 (already applied!) |
||||
|
||||
0: 0.00 cm**-1 |
||||
1: 0.00 cm**-1 |
||||
2: 0.00 cm**-1 |
||||
3: 0.00 cm**-1 |
||||
4: 0.00 cm**-1 |
||||
5: 0.00 cm**-1 |
||||
6: 1385.80 cm**-1 |
||||
7: 1385.81 cm**-1 |
||||
8: 1385.82 cm**-1 |
||||
9: 1557.27 cm**-1 |
||||
10: 1557.28 cm**-1 |
||||
11: 3090.01 cm**-1 |
||||
12: 3103.92 cm**-1 |
||||
13: 3103.94 cm**-1 |
||||
14: 3103.96 cm**-1 |
||||
|
||||
|
||||
------------ |
||||
NORMAL MODES |
||||
------------ |
||||
|
||||
These modes are the cartesian displacements weighted by the diagonal matrix |
||||
M(i,i)=1/sqrt(m[i]) where m[i] is the mass of the displaced atom |
||||
Thus, these vectors are normalized but *not* orthogonal |
||||
|
||||
0 1 2 3 4 5 |
||||
0 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 |
||||
1 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 |
||||
2 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 |
||||
3 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 |
||||
4 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 |
||||
5 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 |
||||
6 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 |
||||
7 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 |
||||
8 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 |
||||
9 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 |
||||
10 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 |
||||
11 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 |
||||
12 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 |
||||
13 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 |
||||
14 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 |
||||
6 7 8 9 10 11 |
||||
0 0.096798 0.082365 -0.021256 0.000001 -0.000001 0.000098 |
||||
1 0.084411 -0.089026 0.039430 0.000008 -0.000000 0.000065 |
||||
2 0.010518 -0.043542 -0.120826 0.000003 0.000001 -0.000022 |
||||
3 0.045040 0.038319 -0.009889 0.000004 -0.000001 0.499033 |
||||
4 -0.396782 0.418488 -0.185363 -0.479370 0.142288 0.000034 |
||||
5 -0.049440 0.204683 0.568001 -0.142299 -0.479333 -0.000010 |
||||
6 -0.333231 -0.367059 0.284304 0.155352 -0.445070 -0.166911 |
||||
7 -0.195392 0.451828 0.119524 0.350856 0.225673 -0.276043 |
||||
8 -0.329034 0.158506 0.144889 0.320509 -0.031334 0.383124 |
||||
9 -0.327694 -0.463680 -0.064905 0.307768 0.357083 -0.166753 |
||||
10 -0.249018 0.329744 -0.376666 0.300713 -0.349484 -0.193551 |
||||
11 0.279107 0.007359 0.142840 -0.254612 0.018810 -0.430254 |
||||
12 -0.537524 -0.189019 0.043767 -0.463140 0.087997 -0.166531 |
||||
13 -0.164623 -0.139255 -0.027336 -0.172300 -0.018473 0.468783 |
||||
14 -0.025964 0.148290 0.583993 0.076373 0.491844 0.047399 |
||||
12 13 14 |
||||
0 -0.009344 0.020992 -0.084211 |
||||
1 -0.030512 0.078496 0.022954 |
||||
2 0.081248 0.031893 -0.001065 |
||||
3 0.092484 -0.207489 0.830944 |
||||
4 -0.014110 0.036300 0.010621 |
||||
5 0.037575 0.014749 -0.000492 |
||||
6 0.278034 -0.079154 0.011151 |
||||
7 0.452776 -0.110634 0.093456 |
||||
8 -0.610369 0.218675 -0.115458 |
||||
9 -0.193492 -0.213085 0.030085 |
||||
10 -0.233658 -0.222264 0.090733 |
||||
11 -0.450372 -0.559929 0.177571 |
||||
12 -0.065684 0.249590 0.131247 |
||||
13 0.158564 -0.638735 -0.468319 |
||||
14 0.055040 -0.053523 -0.048931 |
||||
|
||||
|
||||
----------- |
||||
IR SPECTRUM |
||||
----------- |
||||
|
||||
Mode freq eps Int T**2 TX TY TZ |
||||
cm**-1 L/(mol*cm) km/mol a.u. |
||||
---------------------------------------------------------------------------- |
||||
6: 1385.80 0.000189 0.95 0.000043 (-0.001721 0.006289 0.000000) |
||||
7: 1385.81 0.000135 0.68 0.000030 (-0.001464 0.005320 0.000000) |
||||
8: 1385.82 0.000005 0.03 0.000001 ( 0.000378 0.001044 0.000000) |
||||
9: 1557.27 0.000227 1.15 0.000046 (-0.000000 0.006748 0.000000) |
||||
10: 1557.28 0.000003 0.01 0.000001 ( 0.000000 0.000724 0.000000) |
||||
11: 3090.01 0.003589 18.14 0.000362 (-0.013875 -0.013034 0.000000) |
||||
12: 3103.92 0.000238 1.20 0.000024 (-0.002465 -0.004227 0.000000) |
||||
13: 3103.94 0.003188 16.11 0.000320 ( 0.005531 0.017026 0.000000) |
||||
14: 3103.96 0.006430 32.49 0.000646 (-0.022149 0.012483 0.000000) |
||||
|
||||
* The epsilon (eps) is given for a Dirac delta lineshape. |
||||
** The dipole moment derivative (T) already includes vibrational overlap. |
||||
|
||||
The first frequency considered to be a vibration is 6 |
||||
The total number of vibrations considered is 9 |
||||
|
||||
|
||||
-------------------------- |
||||
THERMOCHEMISTRY AT 298.15K |
||||
-------------------------- |
||||
|
||||
Temperature ... 298.15 K |
||||
Pressure ... 1.00 atm |
||||
Total Mass ... 16.04 AMU |
||||
|
||||
Throughout the following assumptions are being made: |
||||
(1) The electronic state is orbitally nondegenerate |
||||
(2) There are no thermally accessible electronically excited states |
||||
(3) Hindered rotations indicated by low frequency modes are not |
||||
treated as such but are treated as vibrations and this may |
||||
cause some error |
||||
(4) All equations used are the standard statistical mechanics |
||||
equations for an ideal gas |
||||
(5) All vibrations are strictly harmonic |
||||
|
||||
freq. 1385.80 E(vib) ... 0.00 |
||||
freq. 1385.81 E(vib) ... 0.00 |
||||
freq. 1385.82 E(vib) ... 0.00 |
||||
freq. 1557.27 E(vib) ... 0.00 |
||||
freq. 1557.28 E(vib) ... 0.00 |
||||
freq. 3090.01 E(vib) ... 0.00 |
||||
freq. 3103.92 E(vib) ... 0.00 |
||||
freq. 3103.94 E(vib) ... 0.00 |
||||
freq. 3103.96 E(vib) ... 0.00 |
||||
|
||||
------------ |
||||
INNER ENERGY |
||||
------------ |
||||
|
||||
The inner energy is: U= E(el) + E(ZPE) + E(vib) + E(rot) + E(trans) |
||||
E(el) - is the total energy from the electronic structure calculation |
||||
= E(kin-el) + E(nuc-el) + E(el-el) + E(nuc-nuc) |
||||
E(ZPE) - the the zero temperature vibrational energy from the frequency calculation |
||||
E(vib) - the the finite temperature correction to E(ZPE) due to population |
||||
of excited vibrational states |
||||
E(rot) - is the rotational thermal energy |
||||
E(trans)- is the translational thermal energy |
||||
|
||||
Summary of contributions to the inner energy U: |
||||
Electronic energy ... -4.17521852 Eh |
||||
Zero point energy ... 0.04482019 Eh 28.13 kcal/mol |
||||
Thermal vibrational correction ... 0.00003140 Eh 0.02 kcal/mol |
||||
Thermal rotational correction ... 0.00141627 Eh 0.89 kcal/mol |
||||
Thermal translational correction ... 0.00141627 Eh 0.89 kcal/mol |
||||
----------------------------------------------------------------------- |
||||
Total thermal energy -4.12753439 Eh |
||||
|
||||
|
||||
Summary of corrections to the electronic energy: |
||||
(perhaps to be used in another calculation) |
||||
Total thermal correction 0.00286394 Eh 1.80 kcal/mol |
||||
Non-thermal (ZPE) correction 0.04482019 Eh 28.13 kcal/mol |
||||
----------------------------------------------------------------------- |
||||
Total correction 0.04768413 Eh 29.92 kcal/mol |
||||
|
||||
|
||||
-------- |
||||
ENTHALPY |
||||
-------- |
||||
|
||||
The enthalpy is H = U + kB*T |
||||
kB is Boltzmann's constant |
||||
Total free energy ... -4.12753439 Eh |
||||
Thermal Enthalpy correction ... 0.00094421 Eh 0.59 kcal/mol |
||||
----------------------------------------------------------------------- |
||||
Total Enthalpy ... -4.12659018 Eh |
||||
|
||||
|
||||
Note: Rotational entropy computed according to Herzberg |
||||
Infrared and Raman Spectra, Chapter V,1, Van Nostrand Reinhold, 1945 |
||||
Point Group: Td, Symmetry Number: 12 |
||||
Rotational constants in cm-1: 5.355312 5.355310 5.355304 |
||||
|
||||
Vibrational entropy computed according to the QRRHO of S. Grimme |
||||
Chem.Eur.J. 2012 18 9955 |
||||
|
||||
|
||||
------- |
||||
ENTROPY |
||||
------- |
||||
|
||||
The entropy contributions are T*S = T*(S(el)+S(vib)+S(rot)+S(trans)) |
||||
S(el) - electronic entropy |
||||
S(vib) - vibrational entropy |
||||
S(rot) - rotational entropy |
||||
S(trans)- translational entropy |
||||
The entropies will be listed as multiplied by the temperature to get |
||||
units of energy |
||||
|
||||
Electronic entropy ... 0.00000000 Eh 0.00 kcal/mol |
||||
Vibrational entropy ... 0.00003597 Eh 0.02 kcal/mol |
||||
Rotational entropy ... 0.00478798 Eh 3.00 kcal/mol |
||||
Translational entropy ... 0.01627961 Eh 10.22 kcal/mol |
||||
----------------------------------------------------------------------- |
||||
Final entropy term ... 0.02110356 Eh 13.24 kcal/mol |
||||
|
||||
In case the symmetry of your molecule has not been determined correctly |
||||
or in case you have a reason to use a different symmetry number we print |
||||
out the resulting rotational entropy values for sn=1,12 : |
||||
-------------------------------------------------------- |
||||
| sn= 1 | S(rot)= 0.00713418 Eh 4.48 kcal/mol| |
||||
| sn= 2 | S(rot)= 0.00647973 Eh 4.07 kcal/mol| |
||||
| sn= 3 | S(rot)= 0.00609689 Eh 3.83 kcal/mol| |
||||
| sn= 4 | S(rot)= 0.00582527 Eh 3.66 kcal/mol| |
||||
| sn= 5 | S(rot)= 0.00561458 Eh 3.52 kcal/mol| |
||||
| sn= 6 | S(rot)= 0.00544244 Eh 3.42 kcal/mol| |
||||
| sn= 7 | S(rot)= 0.00529689 Eh 3.32 kcal/mol| |
||||
| sn= 8 | S(rot)= 0.00517081 Eh 3.24 kcal/mol| |
||||
| sn= 9 | S(rot)= 0.00505960 Eh 3.17 kcal/mol| |
||||
| sn=10 | S(rot)= 0.00496012 Eh 3.11 kcal/mol| |
||||
| sn=11 | S(rot)= 0.00487013 Eh 3.06 kcal/mol| |
||||
| sn=12 | S(rot)= 0.00478798 Eh 3.00 kcal/mol| |
||||
-------------------------------------------------------- |
||||
|
||||
|
||||
------------------- |
||||
GIBBS FREE ENERGY |
||||
------------------- |
||||
|
||||
The Gibbs free energy is G = H - T*S |
||||
|
||||
Total enthalpy ... -4.12659018 Eh |
||||
Total entropy correction ... -0.02110356 Eh -13.24 kcal/mol |
||||
----------------------------------------------------------------------- |
||||
Final Gibbs free energy ... -4.14769375 Eh |
||||
|
||||
For completeness - the Gibbs free energy minus the electronic energy |
||||
G-E(el) ... 0.02752477 Eh 17.27 kcal/mol |
||||
|
||||
|
||||
|
||||
Timings for individual modules: |
||||
|
||||
Sum of individual times ... 51.025 sec (= 0.850 min) |
||||
Numerical frequency calculation ... 50.947 sec (= 0.849 min) 99.8 % |
||||
XTB module ... 0.078 sec (= 0.001 min) 0.2 % |
||||
****ORCA TERMINATED NORMALLY**** |
||||
TOTAL RUN TIME: 0 days 0 hours 0 minutes 51 seconds 56 msec |
||||
Binary file not shown.
@ -0,0 +1,48 @@ |
||||
------------------------------------------------------------- |
||||
----------------------- !PROPERTIES! ------------------------ |
||||
------------------------------------------------------------- |
||||
# ----------------------------------------------------------- |
||||
$ THERMOCHEMISTRY_Energies |
||||
description: The Thermochemistry energies |
||||
geom. index: 0 |
||||
prop. index: 1 |
||||
Temperature (Kelvin) : 298.1500000000 |
||||
Pressure (atm) : 1.0000000000 |
||||
Total Mass (AMU) : 16.0430000000 |
||||
Spin Degeneracy : 1.0000000000 |
||||
Electronic Energy (Hartree) : -4.1752185200 |
||||
Translational Energy (Hartree) : 0.0014162714 |
||||
Rotational Energy (Hartree) : 0.0014162714 |
||||
Vibrational Energy (Hartree) : 0.0000314005 |
||||
Number of frequencies : 15 |
||||
Scaling Factor for frequencies : 1.0000000000 |
||||
Vibrational frequencies : |
||||
0 |
||||
0 0.000000 |
||||
1 0.000000 |
||||
2 0.000000 |
||||
3 0.000000 |
||||
4 0.000000 |
||||
5 0.000000 |
||||
6 1385.801243 |
||||
7 1385.807833 |
||||
8 1385.817738 |
||||
9 1557.267071 |
||||
10 1557.277517 |
||||
11 3090.006354 |
||||
12 3103.916950 |
||||
13 3103.935349 |
||||
14 3103.957551 |
||||
Zero Point Energy (Hartree) : 0.0448201861 |
||||
Inner Energy (Hartree) : -4.1275343905 |
||||
Enthalpy (Hartree) : -4.1265901815 |
||||
Electronic entropy : 0.0000000000 |
||||
Rotational entropy : 0.0047879801 |
||||
Vibrational entropy : 0.0000359731 |
||||
Translational entropy : 0.0047879801 |
||||
Entropy : 0.0211035637 |
||||
Gibbs Energy (Hartree) : -4.1476937451 |
||||
Is Linear : false |
||||
# ------------------------------------------------------------- |
||||
----------------------- !GEOMETRIES! ------------------------ |
||||
# ------------------------------------------------------------- |
||||
@ -0,0 +1,13 @@ |
||||
#CMMDE generated Orca input file |
||||
!XTB2 Numfreq |
||||
%pal |
||||
nprocs 1 |
||||
end |
||||
|
||||
*xyzfile 0 1 ../cmmd.xyz |
||||
|
||||
%freq |
||||
scalfreq 1 |
||||
Temp 298.15 |
||||
Pressure 1.0 |
||||
end |
||||
@ -0,0 +1,142 @@ |
||||
|
||||
***************** |
||||
* O R C A * |
||||
***************** |
||||
|
||||
#, |
||||
### |
||||
#### |
||||
##### |
||||
###### |
||||
########, |
||||
,,################,,,,, |
||||
,,#################################,, |
||||
,,##########################################,, |
||||
,#########################################, ''#####, |
||||
,#############################################,, '####, |
||||
,##################################################,,,,####, |
||||
,###########'''' ''''############################### |
||||
,#####'' ,,,,##########,,,, '''####''' '#### |
||||
,##' ,,,,###########################,,, '## |
||||
' ,,###'''' '''############,,, |
||||
,,##'' '''############,,,, ,,,,,,###'' |
||||
,#'' '''#######################''' |
||||
' ''''####'''' |
||||
,#######, #######, ,#######, ## |
||||
,#' '#, ## ## ,#' '#, #''# ###### ,####, |
||||
## ## ## ,#' ## #' '# # #' '# |
||||
## ## ####### ## ,######, #####, # # |
||||
'#, ,#' ## ## '#, ,#' ,# #, ## #, ,# |
||||
'#######' ## ## '#######' #' '# #####' # '####' |
||||
|
||||
|
||||
|
||||
####################################################### |
||||
# -***- # |
||||
# Department of theory and spectroscopy # |
||||
# Directorship and core code : Frank Neese # |
||||
# Max Planck Institute fuer Kohlenforschung # |
||||
# Kaiser Wilhelm Platz 1 # |
||||
# D-45470 Muelheim/Ruhr # |
||||
# Germany # |
||||
# # |
||||
# All rights reserved # |
||||
# -***- # |
||||
####################################################### |
||||
|
||||
|
||||
Program Version 5.0.2 - RELEASE - |
||||
|
||||
|
||||
With contributions from (in alphabetic order): |
||||
Daniel Aravena : Magnetic Suceptibility |
||||
Michael Atanasov : Ab Initio Ligand Field Theory (pilot matlab implementation) |
||||
Alexander A. Auer : GIAO ZORA, VPT2 properties, NMR spectrum |
||||
Ute Becker : Parallelization |
||||
Giovanni Bistoni : ED, misc. LED, open-shell LED, HFLD |
||||
Martin Brehm : Molecular dynamics |
||||
Dmytro Bykov : SCF Hessian |
||||
Vijay G. Chilkuri : MRCI spin determinant printing, contributions to CSF-ICE |
||||
Dipayan Datta : RHF DLPNO-CCSD density |
||||
Achintya Kumar Dutta : EOM-CC, STEOM-CC |
||||
Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI |
||||
Miquel Garcia : C-PCM and meta-GGA Hessian, CC/C-PCM, Gaussian charge scheme |
||||
Yang Guo : DLPNO-NEVPT2, F12-NEVPT2, CIM, IAO-localization |
||||
Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods |
||||
Benjamin Helmich-Paris : MC-RPA, TRAH-SCF, COSX integrals |
||||
Lee Huntington : MR-EOM, pCC |
||||
Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM |
||||
Marcus Kettner : VPT2 |
||||
Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density, CASPT2, CASPT2-K |
||||
Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian |
||||
Martin Krupicka : Initial AUTO-CI |
||||
Lucas Lang : DCDCAS |
||||
Marvin Lechner : AUTO-CI (C++ implementation), FIC-MRCC |
||||
Dagmar Lenk : GEPOL surface, SMD |
||||
Dimitrios Liakos : Extrapolation schemes; Compound Job, initial MDCI parallelization |
||||
Dimitrios Manganas : Further ROCIS development; embedding schemes |
||||
Dimitrios Pantazis : SARC Basis sets |
||||
Anastasios Papadopoulos: AUTO-CI, single reference methods and gradients |
||||
Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA, ECA, R-Raman, ABS, FL, XAS/XES, NRVS |
||||
Peter Pinski : DLPNO-MP2, DLPNO-MP2 Gradient |
||||
Christoph Reimann : Effective Core Potentials |
||||
Marius Retegan : Local ZFS, SOC |
||||
Christoph Riplinger : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples |
||||
Tobias Risthaus : Range-separated hybrids, TD-DFT gradient, RPA, STAB |
||||
Michael Roemelt : Original ROCIS implementation |
||||
Masaaki Saitow : Open-shell DLPNO-CCSD energy and density |
||||
Barbara Sandhoefer : DKH picture change effects |
||||
Avijit Sen : IP-ROCIS |
||||
Kantharuban Sivalingam : CASSCF convergence, NEVPT2, FIC-MRCI |
||||
Bernardo de Souza : ESD, SOC TD-DFT |
||||
Georgi Stoychev : AutoAux, RI-MP2 NMR, DLPNO-MP2 response |
||||
Willem Van den Heuvel : Paramagnetic NMR |
||||
Boris Wezisla : Elementary symmetry handling |
||||
Frank Wennmohs : Technical directorship |
||||
|
||||
|
||||
We gratefully acknowledge several colleagues who have allowed us to |
||||
interface, adapt or use parts of their codes: |
||||
Stefan Grimme, W. Hujo, H. Kruse, P. Pracht, : VdW corrections, initial TS optimization, |
||||
C. Bannwarth, S. Ehlert DFT functionals, gCP, sTDA/sTD-DF |
||||
Ed Valeev, F. Pavosevic, A. Kumar : LibInt (2-el integral package), F12 methods |
||||
Garnet Chan, S. Sharma, J. Yang, R. Olivares : DMRG |
||||
Ulf Ekstrom : XCFun DFT Library |
||||
Mihaly Kallay : mrcc (arbitrary order and MRCC methods) |
||||
Jiri Pittner, Ondrej Demel : Mk-CCSD |
||||
Frank Weinhold : gennbo (NPA and NBO analysis) |
||||
Christopher J. Cramer and Donald G. Truhlar : smd solvation model |
||||
Lars Goerigk : TD-DFT with DH, B97 family of functionals |
||||
V. Asgeirsson, H. Jonsson : NEB implementation |
||||
FAccTs GmbH : IRC, NEB, NEB-TS, DLPNO-Multilevel, CI-OPT |
||||
MM, QMMM, 2- and 3-layer-ONIOM, Crystal-QMMM, |
||||
LR-CPCM, SF, NACMEs, symmetry and pop. for TD-DFT, |
||||
nearIR, NL-DFT gradient (VV10), updates on ESD, |
||||
ML-optimized integration grids |
||||
S Lehtola, MJT Oliveira, MAL Marques : LibXC Library |
||||
Liviu Ungur et al : ANISO software |
||||
|
||||
|
||||
Your calculation uses the libint2 library for the computation of 2-el integrals |
||||
For citations please refer to: http://libint.valeyev.net |
||||
|
||||
Your ORCA version has been built with support for libXC version: 5.1.0 |
||||
For citations please refer to: https://tddft.org/programs/libxc/ |
||||
|
||||
This ORCA versions uses: |
||||
CBLAS interface : Fast vector & matrix operations |
||||
LAPACKE interface : Fast linear algebra routines |
||||
SCALAPACK package : Parallel linear algebra routines |
||||
Shared memory : Shared parallel matrices |
||||
BLAS/LAPACK : OpenBLAS 0.3.15 USE64BITINT DYNAMIC_ARCH NO_AFFINITY SkylakeX SINGLE_THREADED |
||||
Core in use : SkylakeX |
||||
Copyright (c) 2011-2014, The OpenBLAS Project |
||||
|
||||
|
||||
|
||||
|
||||
*************************************** |
||||
The coordinates will be read from file: ../cmmd.xyz |
||||
*************************************** |
||||
|
||||
|
||||
@ -0,0 +1,10 @@ |
||||
#!/bin/bash |
||||
#SBATCH --nodes=1 |
||||
#SBATCH --ntasks=1 |
||||
#SBATCH --cpus-per-task=1 |
||||
#SBATCH --time=168:0:0 |
||||
export LD_LIBRARY_PATH=/home/adit/opt/openmpi411/lib:$LD_LIBRARY_PATH |
||||
export PATH=/home/adit/opt/openmpi411/bin:$PATH |
||||
export OMP_NUM_THREADS=1 |
||||
cd $PWD |
||||
$ORCA_COMMAND cmmd.in > cmmd.out --oversubscribe |
||||
@ -0,0 +1,7 @@ |
||||
|
||||
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! |
||||
!!! FATAL ERROR ENCOUNTERED !!! |
||||
!!! ----------------------- !!! |
||||
!!! CANNOT OPEN FILE !!! |
||||
!!! Filename: ../cmmd.xyz !!! |
||||
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! |
||||
@ -0,0 +1,10 @@ |
||||
#!/bin/bash |
||||
#SBATCH --nodes=1 |
||||
#SBATCH --ntasks=1 |
||||
#SBATCH --cpus-per-task=1 |
||||
#SBATCH --time=168:0:0 |
||||
export LD_LIBRARY_PATH=/home/adit/opt/openmpi411/lib:$LD_LIBRARY_PATH |
||||
export PATH=/home/adit/opt/openmpi411/bin:$PATH |
||||
export OMP_NUM_THREADS=1 |
||||
cd $PWD |
||||
$ORCA_COMMAND cmmd.in > cmmd.out --oversubscribe |
||||
@ -0,0 +1 @@ |
||||
C |
||||
@ -0,0 +1,7 @@ |
||||
5 |
||||
|
||||
C 1.04434 0.08211 0.03593 |
||||
H 2.13654 0.08212 0.03593 |
||||
H 0.68028 -0.51988 0.87137 |
||||
H 0.68028 -0.34041 -0.90313 |
||||
H 0.68027 1.10662 0.13955 |
||||
@ -0,0 +1,10 @@ |
||||
#!/bin/bash |
||||
#SBATCH --nodes=1 |
||||
#SBATCH --ntasks=1 |
||||
#SBATCH --cpus-per-task=1 |
||||
#SBATCH --time=168:0:0 |
||||
export LD_LIBRARY_PATH=/home/adit/opt/openmpi411/lib:$LD_LIBRARY_PATH |
||||
export PATH=/home/adit/opt/openmpi411/bin:$PATH |
||||
export OMP_NUM_THREADS=1 |
||||
cd $PWD |
||||
$ORCA_COMMAND cmmd.in > cmmd.out --oversubscribe |
||||
@ -0,0 +1,8 @@ |
||||
#!/bin/bash |
||||
#SBATCH --nodes=1 |
||||
#SBATCH --ntasks=1 |
||||
#SBATCH --cpus-per-task=1 |
||||
#SBATCH --time=168:0:0 |
||||
export OMP_NUM_THREADS=1 |
||||
cd $PWD |
||||
obabel geom.smi -O geom.xyz --gen3d |
||||
Some files were not shown because too many files have changed in this diff Show More
Loading…
Reference in new issue