Gaussian 16 GINC-HAMILTON17 ALCAMI Optimization Methamidophos CONF10 octanol EM64L-G16RevC.01 17-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 15 15 37 37 218 (5D, 7F) 6-311+G(d,p) 39 39 C1[X(C2H8NO2PS)] C1[X(C2H8NO2PS)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 133.06566099999998 0 1 AuxInfo=1/0/N:6;7;5;3;4;2;1;8;9;10;11;12;13;14;15/rA:15nS0P0O0O0N0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;/rC:-1.3138,.0256,.8535;.4349,.7598,-.013;.9705,-.434,-.952;.3001,1.9822,-.8399;1.3669,.9567,1.3333;-2.182,-.5329,-.6468;1.3389,-1.7011,-.4163;2.159,1.5803,1.2444;1.5636,.1636,1.9293;-3.2013,-.766,-.3455;-1.7277,-1.4284,-1.0647;-2.2163,.2551,-1.3961;2.2872,-1.6403,.1213;1.4549,-2.386,-1.2536;.5767,-2.1017,.2567; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6488786/Gau-2461112.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6488786/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization Methamidophos CONF10 octanol 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 32 31 16 16 14 12 12 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 2 0 0 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 1 2 2 2 3 5 5 6 6 6 7 7 7 2 6 3 4 5 7 8 9 10 11 12 13 14 15 2.0852 1.8211 1.6105 1.4819 1.6492 1.4243 1.0121 1.0113 1.0882 1.0876 1.0879 1.0917 1.088 1.0928 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 2 1 1 1 3 3 4 2 2 2 8 1 1 1 10 10 11 3 3 3 13 13 14 1 2 2 2 2 2 2 3 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 6 3 4 5 4 5 5 7 8 9 9 10 11 12 11 12 12 13 14 15 14 15 15 99.5233 105.0808 116.4855 100.1819 108.4411 112.1188 114.1082 121.7467 116.3699 119.827 112.5044 106.5067 111.7123 111.1248 108.7377 108.4363 110.1756 111.1173 107.3466 112.1696 108.7483 108.8482 108.5165 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 6 6 6 2 2 2 1 4 5 1 1 3 3 4 4 2 2 2 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 2 2 2 6 6 6 3 3 3 5 5 5 5 5 5 7 7 7 3 4 5 10 11 12 7 7 7 8 9 8 9 8 9 13 14 15 -51.5455 68.4739 -167.9429 -169.2779 72.126 -51.3668 -61.6776 173.1013 46.2095 -160.5175 58.5259 88.4841 -52.4725 -35.2934 -176.25 -73.2102 167.9996 48.8857 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 225 A 218 A 344 225 520.8325680112 15 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 218 RedAO= T EigKep= 1.91D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Berny optimization. local minimum Step number 15 out of a maximum of 65 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00263 0.00296 0.00465 0.00865 0.01307 0.03719 0.09690 0.10147 0.10303 0.10401 0.10680 0.11910 0.12791 0.14223 0.15651 0.15871 0.15992 0.16018 0.16062 0.16408 0.16902 0.19518 0.21172 0.22431 0.24629 0.26026 0.29940 0.34181 0.34610 0.35023 0.35039 0.35105 0.35281 0.38432 0.42410 0.45705 0.46050 0.47483 0.81237 -1.09969471e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 3.99294 3.48400 3.06465 2.82155 3.13156 2.73505 1.91701 1.91566 2.06075 2.05857 2.05925 2.06491 2.05743 2.06567 1.73372 1.84040 2.04324 1.76751 1.88773 1.94827 1.97186 2.14100 2.01751 2.08528 1.97795 1.84721 1.93350 1.92946 1.91355 1.90840 1.92987 1.92417 1.85105 1.93896 1.91474 1.92037 1.91337 -0.81894 1.28046 -2.85089 -3.08097 1.12928 -1.01631 -1.11001 2.97441 0.79465 -2.76246 1.06299 1.56966 -0.88807 -0.56243 -3.02017 -1.19508 3.01646 0.93852 0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00019 0.00030 0.00009 0.00024 -0.00038 0.00010 0.00010 0.00005 0.00003 0.00006 0.00005 0.00005 0.00010 -0.00019 -0.00013 0.00011 -0.00005 -0.00015 -0.00004 0.00024 -0.00003 -0.00020 -0.00082 -0.00062 -0.00000 0.00010 0.00012 -0.00004 -0.00007 -0.00011 0.00029 0.00002 -0.00004 -0.00014 -0.00006 -0.00007 0.00004 -0.00019 0.00015 -0.00079 -0.00080 -0.00082 -0.00237 -0.00233 -0.00251 -0.00663 -0.00400 -0.00644 -0.00381 -0.00640 -0.00376 0.00285 0.00286 0.00295 -0.00001 0.00019 -0.00029 -0.00008 -0.00025 0.00037 -0.00010 -0.00010 -0.00005 -0.00003 -0.00006 -0.00005 -0.00005 -0.00010 0.00018 0.00014 -0.00011 0.00005 0.00015 0.00003 -0.00024 0.00006 0.00021 0.00082 0.00064 -0.00001 -0.00010 -0.00013 0.00004 0.00008 0.00011 -0.00028 -0.00002 0.00004 0.00014 0.00005 0.00008 -0.00008 0.00014 -0.00019 0.00087 0.00088 0.00090 0.00257 0.00254 0.00272 0.00675 0.00406 0.00655 0.00387 0.00651 0.00383 -0.00277 -0.00278 -0.00288 0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00000 0.00003 0.00000 -0.00000 0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00004 -0.00004 -0.00004 0.00008 0.00008 0.00008 0.00020 0.00020 0.00021 0.00011 0.00006 0.00011 0.00006 0.00011 0.00006 0.00008 0.00008 0.00007 3.99295 3.48401 3.06466 2.82156 3.13156 2.73504 1.91700 1.91566 2.06074 2.05857 2.05925 2.06491 2.05742 2.06567 1.73370 1.84040 2.04324 1.76752 1.88773 1.94826 1.97186 2.14103 2.01751 2.08527 1.97798 1.84721 1.93350 1.92945 1.91355 1.90841 1.92987 1.92417 1.85105 1.93896 1.91474 1.92036 1.91338 -0.81899 1.28041 -2.85093 -3.08090 1.12936 -1.01623 -1.10981 2.97461 0.79485 -2.76235 1.06306 1.56977 -0.88802 -0.56232 -3.02011 -1.19500 3.01654 0.93859 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000003 0.000446 0.000144 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.194945e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 1 2 2 2 3 5 5 6 6 6 7 7 7 2 6 3 4 5 7 8 9 10 11 12 13 14 15 2.113 1.8437 1.6217 1.4931 1.6572 1.4473 1.0144 1.0137 1.0905 1.0893 1.0897 1.0927 1.0887 1.0931 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 2 1 1 1 3 3 4 2 2 2 8 1 1 1 10 10 11 3 3 3 13 13 14 1 2 2 2 2 2 2 3 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 6 3 4 5 4 5 5 7 8 9 9 10 11 12 11 12 12 13 14 15 14 15 15 99.3347 105.4471 117.0693 101.2709 108.159 111.6279 112.9791 122.67 115.5946 119.4777 113.3283 105.8376 110.7811 110.5497 109.6382 109.3432 110.5732 110.2466 106.0572 111.0945 109.7067 110.0289 109.6281 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 6 6 6 2 2 2 1 4 5 1 1 3 3 4 4 2 2 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 2 2 2 6 6 6 3 3 3 5 5 5 5 5 5 7 7 3 4 5 10 11 12 7 7 7 8 9 8 9 8 9 13 14 -46.9221 73.3648 -163.3442 -176.5267 64.7028 -58.2301 -63.599 170.4211 45.5299 -158.2772 60.9051 89.9348 -50.8829 -32.2251 -173.0428 -68.4729 172.8307 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3 -0.0121215895 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 133.06566099999998 AuxInfo=1/0/N:6;7;5;3;4;2;1;8;9;10;11;12;13;14;15/rA:15nS0P0O0O0N0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;/rC:-1.3138,.0256,.8535;.4349,.7598,-.013;.9705,-.434,-.9521;.3001,1.9822,-.8399;1.3669,.9567,1.3333;-2.1819,-.5328,-.6468;1.3389,-1.7012,-.4163;2.159,1.5803,1.2444;1.5636,.1636,1.9293;-3.2013,-.7659,-.3455;-1.7277,-1.4284,-1.0647;-2.2163,.2551,-1.3961;2.2871,-1.6403,.1213;1.4549,-2.386,-1.2536;.5767,-2.1017,.2567; 0.000000 2.085173 0.000000 2.947730 1.610498 0.000000 3.049641 1.481945 2.509943 0.000000 2.878115 1.649183 2.704372 2.629167 0.000000 1.821066 2.986758 3.168715 3.538808 4.328261 0.000000 3.410392 2.652557 1.424269 3.850400 3.182073 3.716757 0.000000 3.825005 2.286207 3.208452 2.821602 1.012056 5.185181 3.768062 0.000000 3.075064 2.324159 3.001811 3.545685 1.011325 4.598950 3.004907 1.682423 0.000000 2.372041 3.957352 4.228693 4.478428 5.162782 1.088207 4.636032 6.063476 5.361240 0.000000 2.442267 3.251336 2.877802 3.974214 4.584250 1.087626 3.146234 5.430530 4.725566 1.768483 0.000000 2.434681 3.032647 3.290549 3.102366 4.558671 1.087859 4.174488 5.279419 5.035309 1.765331 1.783964 0.000000 4.034646 3.034659 2.083464 4.242002 3.009951 4.667887 1.091730 3.413191 2.654524 5.577220 4.191715 5.116257 0.000000 4.233401 3.532109 2.033767 4.537204 4.227674 4.126650 1.087963 4.739989 4.079623 5.012944 3.328939 4.524788 1.771739 0.000000 2.907857 2.877688 2.097016 4.237595 3.337239 3.299628 1.092825 4.127542 2.983854 4.052144 2.740352 4.010845 1.776798 1.770057 0.000000 C2H8NO2PS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 133.06566099999998 AuxInfo=1/0/N:6;7;5;3;4;2;1;8;9;10;11;12;13;14;15/rA:15nS0P0O0O0N0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;/rC:-1.2951,-.3847,-.8046;.5265,-.4788,.2057;.7899,1.0192,.7351;.5941,-1.4033,1.3619;1.5298,-.8828,-1.0393;-2.3101,.4155,.4783;.9319,2.1168,-.1615;2.4217,-1.2877,-.7847;1.5954,-.2797,-1.8485;-3.3429,.3484,.1419;-2.0501,1.4644,.6009;-2.2233,-.1062,1.4289;1.8944,2.0828,-.6756;.8839,3.028,.4311;.1339,2.1456,-.9076; 2.1582574 1.6574945 1.3737845 -88.85691 -77.17917 -19.16040 -19.09477 -14.32682 -10.22405 -10.19679 -7.94463 -6.66299 -5.90805 -5.90471 -5.89868 -4.82536 -4.82426 -4.82355 -1.07679 -0.99180 -0.89912 -0.79579 -0.71876 -0.66681 -0.58156 -0.53284 -0.52222 -0.48485 -0.47053 -0.44798 -0.42793 -0.41562 -0.39732 -0.37295 -0.35986 -0.32618 -0.32065 -0.30615 -0.29764 -0.25816 -0.00898 -0.00092 0.01793 0.02723 0.03297 0.04459 0.04772 0.05658 0.05949 0.06314 0.07184 0.07819 0.08347 0.09681 0.10083 0.10492 0.10992 0.11501 0.12099 0.13198 0.13685 0.15489 0.15772 0.16265 0.17869 0.18399 0.19406 0.20051 0.21045 0.21916 0.22696 0.24276 0.25095 0.25555 0.26712 0.27215 0.28162 0.28991 0.29696 0.30469 0.31525 0.32466 0.33629 0.34854 0.35640 0.36483 0.38435 0.40942 0.42459 0.46202 0.46537 0.49795 0.51891 0.53650 0.55154 0.58514 0.60796 0.62548 0.63872 0.65764 0.66746 0.68767 0.69503 0.71535 0.73233 0.74944 0.77237 0.80464 0.80978 0.82727 0.83510 0.86610 0.87975 0.90710 0.94541 0.97332 1.00632 1.01924 1.03857 1.07200 1.10323 1.12586 1.13733 1.14557 1.15930 1.16680 1.20885 1.22654 1.24437 1.27837 1.32492 1.44245 1.45661 1.47799 1.54194 1.54712 1.57186 1.57527 1.57623 1.60878 1.61533 1.62364 1.64336 1.67432 1.68033 1.71916 1.73469 1.74844 1.78746 1.82882 1.84612 1.88135 1.90569 1.94055 1.98270 2.00288 2.03259 2.05127 2.13141 2.18564 2.21134 2.23476 2.40431 2.41845 2.43770 2.45000 2.47053 2.48016 2.50204 2.51289 2.52664 2.53906 2.56679 2.59533 2.63140 2.68704 2.76070 2.78989 2.84079 2.85023 2.87512 2.88783 2.93117 2.94488 2.98604 3.01481 3.08779 3.11213 3.12034 3.19329 3.32951 3.56235 3.74345 3.74538 3.78608 3.81136 3.88956 4.01276 4.28061 4.70891 5.00914 5.03471 5.05264 5.08314 5.19961 5.49714 7.22933 7.90429 13.92011 13.98960 14.09667 17.33749 17.41742 17.44678 23.90717 23.91982 35.53701 49.87883 49.89931 163.33726 189.08252 1-A. 0.7035 5.3382 -4.6022 7.0832 -45.0727 -59.1881 -63.1443 -0.6562 -9.0936 2.9286 10.7290 -3.3864 -7.3426 -0.6562 -9.0936 2.9286 9.2735 29.5573 -11.9603 7.4282 -0.8134 -6.5202 3.5501 9.8571 -6.4873 2.7239 -537.2068 -441.0432 -288.6300 -29.5733 -26.4212 10.1096 12.9257 -26.5500 8.8677 -174.9913 -147.5235 -142.4267 3.1655 -9.1401 5.8210 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 133.06566099999998 AuxInfo=1/0/N:6;7;5;3;4;2;1;8;9;10;11;12;13;14;15/rA:15nS0P0O0O0N0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;/rC:-1.3688,.1162,.859;.4392,.7886,-.0034;.9483,-.4299,-.9446;.3755,2.0255,-.8373;1.3937,.9626,1.34;-2.1912,-.5488,-.6512;1.3159,-1.7256,-.4145;2.1863,1.5873,1.2366;1.5925,.1545,1.9188;-3.1815,-.875,-.3316;-1.6375,-1.3976,-1.0508;-2.2939,.2308,-1.4055;2.2334,-1.6469,.1738;1.4872,-2.3665,-1.2777;.5125,-2.1422,.1986; 0.000000 2.112973 0.000000 2.986655 1.621744 0.000000 3.092792 1.493099 2.523627 0.000000 2.929085 1.657150 2.712432 2.628192 0.000000 1.843655 3.021169 3.155425 3.640010 4.370490 0.000000 3.495941 2.694224 1.447327 3.890168 3.211052 3.706839 0.000000 3.865939 2.286412 3.218631 2.787834 1.014436 5.223899 3.802479 0.000000 3.145477 2.329609 2.992629 3.546574 1.013723 4.627719 3.009236 1.694453 0.000000 2.384456 3.998091 4.198705 4.617418 5.206136 1.090499 4.577919 6.110245 5.377269 0.000000 2.451712 3.192083 2.762972 3.976831 4.524946 1.089349 3.038943 5.363132 4.654070 1.781671 0.000000 2.448868 3.122065 3.340824 3.266435 4.655394 1.089707 4.223808 5.375249 5.114834 1.778724 1.791208 0.000000 4.068610 3.030246 2.093644 4.238005 2.979065 4.632832 1.092703 3.404723 2.588593 5.492913 4.067603 5.149429 0.000000 4.345825 3.560546 2.037601 4.551889 4.236148 4.150567 1.088743 4.737483 4.072437 4.991666 3.279336 4.589049 1.783728 0.000000 3.012597 2.938657 2.104386 4.296635 3.423328 3.251302 1.093107 4.217580 3.065954 3.941173 2.595758 4.010038 1.790826 1.783197 0.000000 C2H8NO2PS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 133.06566099999998 AuxInfo=1/0/N:6;7;5;3;4;2;1;8;9;10;11;12;13;14;15/rA:15nS0P0O0O0N0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;/rC:-1.3329,-.4764,-.7705;.5427,-.4737,.2025;.7646,1.051,.7085;.6999,-1.3815,1.3775;1.558,-.8554,-1.0503;-2.323,.4398,.4862;.8829,2.1678,-.2045;2.4558,-1.2454,-.7836;1.6103,-.241,-1.8549;-3.3471,.4459,.1115;-1.9648,1.4634,.5893;-2.293,-.0749,1.4462;1.817,2.0989,-.7672;.8925,3.0632,.4148;.0337,2.2057,-.8917; 2.1202799 1.6300930 1.3333968 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 225 225 225 225 225 MxSgAt= 15 MxSgA2= 15. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 218 RedAO= T EigKep= 2.02D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 225 225 225 225 225 MxSgAt= 15 MxSgA2= 15. 1 2.76788949e-01 2.10022417e+00 -1.81066210e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 15 8 8 7 6 6 1 1 1 1 1 1 1 1 -0.006449667 0.000196689 0.009272141 -0.002274708 -0.002329450 0.005227442 0.000840828 0.003366750 -0.007081182 0.001402430 0.010333293 -0.006707369 0.003863048 0.001735548 0.002279544 -0.003873786 -0.002788704 -0.005632608 0.004704932 -0.013581702 0.003687673 0.001217709 0.002019548 -0.000665153 -0.000048867 -0.002242001 0.000822473 -0.001578333 -0.000199212 0.001402542 0.002068162 -0.001068923 -0.000277120 0.000400870 0.001515991 -0.000862263 0.001392276 0.001701232 0.000425553 -0.000080122 0.000510105 -0.001962069 -0.001584775 0.000830835 0.000070396 0.013581702 0.003990366 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1026.01044650450 -1026.01045416733 -0.000007662826 -1026.01045423787 -0.000000070541 -1026.01045425323 -0.000000015363 -1026.01045425570 -0.000000002466 -1026.01045425585 -0.000000000156 -1026.01045425586 -0.000000000003 -1026.01045425586 -0.000000000003 -1026.01045426 8 1.023765462223e+03 -3.462359067843e+03 8.967037795248e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415471918 LenY= 1415420852 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT4606.900S 2024-09-17T01:11:05.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 S P O O N C C H H H H H H H H 0.060459 0.446090 -0.243986 -0.413456 -0.687846 -0.651503 -0.343361 0.331052 0.310409 0.204283 0.213213 0.225544 0.183779 0.182190 0.183132 -0.00000 -88.85986 -77.18200 -19.15938 -19.09544 -14.32744 -10.22666 -10.19932 -7.94667 -6.66477 -5.91015 -5.90688 -5.90072 -4.82726 -4.82606 -4.82538 -1.06778 -0.98702 -0.89611 -0.79086 -0.71727 -0.66474 -0.58012 -0.53047 -0.51829 -0.48274 -0.46709 -0.44585 -0.42725 -0.41526 -0.39643 -0.37305 -0.35915 -0.32373 -0.31974 -0.30574 -0.29697 -0.25896 -0.01306 -0.00227 0.01543 0.02675 0.02977 0.04409 0.04584 0.05520 0.05974 0.06249 0.06950 0.07569 0.08089 0.09553 0.10177 0.10281 0.10702 0.11082 0.11918 0.12950 0.13694 0.15540 0.15674 0.16099 0.17647 0.18036 0.19000 0.20064 0.20730 0.21685 0.22481 0.23964 0.25033 0.25671 0.26688 0.26836 0.28185 0.28827 0.29980 0.30469 0.31317 0.32400 0.33622 0.34806 0.35537 0.36044 0.38138 0.40776 0.41947 0.45924 0.46283 0.49217 0.51292 0.53564 0.54440 0.58144 0.60789 0.62299 0.64017 0.65490 0.65958 0.68688 0.69313 0.71038 0.72787 0.75343 0.76941 0.80222 0.81721 0.81883 0.83272 0.87004 0.87134 0.90488 0.93869 0.97057 1.00093 1.01849 1.03577 1.07087 1.09696 1.12211 1.13300 1.14084 1.16039 1.16705 1.21072 1.21293 1.24490 1.27755 1.33068 1.43970 1.45157 1.47586 1.52522 1.54007 1.56495 1.56922 1.57715 1.59555 1.61489 1.61974 1.63917 1.67419 1.67940 1.71082 1.73298 1.74387 1.78659 1.82013 1.83747 1.88018 1.89704 1.93675 1.97674 1.98925 2.01673 2.03654 2.12894 2.17969 2.20374 2.22910 2.40480 2.41966 2.43132 2.44989 2.46818 2.48056 2.50259 2.51029 2.52693 2.54328 2.56535 2.59495 2.62728 2.68351 2.75887 2.77241 2.84219 2.85184 2.87053 2.88355 2.92931 2.93982 2.97558 3.00510 3.07157 3.09570 3.09924 3.16399 3.31391 3.54648 3.73156 3.73819 3.78329 3.80686 3.88863 3.99238 4.26536 4.70506 5.01107 5.03512 5.04914 5.08046 5.18549 5.46158 7.21781 7.89139 13.91456 13.98034 14.07378 17.33106 17.41348 17.43880 23.89781 23.90760 35.53149 49.87516 49.89707 163.32217 189.06867 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 S P O O N C C H H H H H H H H 0.061267 0.456322 -0.274297 -0.424310 -0.680919 -0.642894 -0.332160 0.329633 0.310438 0.204025 0.215434 0.224806 0.185363 0.185081 0.182209 -0.00000 1.45778788e-01 2.20016831e+00 -1.87624910e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3705 5.5923 -4.7689 7.3589 -45.4850 -58.8553 -63.3358 -0.2464 -9.4756 2.6630 10.4071 -2.9633 -7.4438 -0.2464 -9.4756 2.6630 9.0024 31.3231 -12.1905 6.9249 0.7203 -7.4192 2.6465 10.4404 -6.8283 3.0429 -549.4595 -450.6548 -288.1720 -30.2793 -27.0397 12.2167 12.1513 -27.8360 8.3319 -181.7306 -150.1180 -144.0583 3.1514 -9.1923 7.8760 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1026.0104543 3.583E-9 8.71E-6 7.6372132,-4.0478286,-3.5893845,0.2428681,6.4992062,3.8938596 C01 [X(C2H8N1O2P1S1)] 0.6412817 -2.5937463 1.1151416 -0.000004067 -0.000003442 0.000002806 -0.000003423 0.000003257 0.000001934 0.000007441 -0.000014809 0.000000756 -0.000012390 0.000004216 -0.000016699 -0.000000122 0.000014038 -0.000003249 -0.000001186 -0.000014788 -0.000005737 0.000000636 0.000012870 -0.000000101 -0.000010842 0.000015887 -0.000010937 -0.000005127 0.000014432 -0.000004806 0.000003646 -0.000015404 0.000004295 0.000003939 -0.000011304 0.000006266 -0.000001379 -0.000016774 -0.000001197 0.000005173 0.000009219 0.000007176 0.000009232 0.000000311 0.000010223 0.000008471 0.000002292 0.000009271 133.06566099999998 AuxInfo=1/0/N:6;7;5;3;4;2;1;8;9;10;11;12;13;14;15/rA:15nS0P0O0O0N0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;/rC:-1.3688,.1162,.859;.4392,.7886,-.0034;.9483,-.4299,-.9446;.3755,2.0255,-.8373;1.3937,.9626,1.34;-2.1912,-.5488,-.6512;1.3159,-1.7256,-.4145;2.1863,1.5873,1.2366;1.5925,.1545,1.9188;-3.1815,-.875,-.3316;-1.6375,-1.3976,-1.0508;-2.2939,.2308,-1.4055;2.2334,-1.6469,.1738;1.4872,-2.3665,-1.2777;.5125,-2.1422,.1986; Gaussian 16 GINC-HAMILTON17 ALCAMI Optimization Methamidophos CONF10 octanol EM64L-G16RevC.01 39 C1[X(C2H8NO2PS)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 133.06566099999998 AuxInfo=1/0/N:6;7;5;3;4;2;1;8;9;10;11;12;13;14;15/rA:15nS0P0O0O0N0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;/rC:-1.3688,.1162,.859;.4392,.7886,-.0034;.9483,-.4299,-.9446;.3755,2.0255,-.8373;1.3937,.9626,1.34;-2.1912,-.5488,-.6512;1.3159,-1.7256,-.4145;2.1863,1.5873,1.2366;1.5925,.1545,1.9188;-3.1815,-.875,-.3316;-1.6375,-1.3976,-1.0508;-2.2939,.2308,-1.4055;2.2334,-1.6469,.1738;1.4872,-2.3665,-1.2777;.5125,-2.1422,.1986; Optimization Methamidophos CONF10 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 32 31 16 16 14 12 12 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 2 0 0 1 1 1 1 1 1 1 1 13.6000000 12.9400000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 1 2 2 2 3 5 5 6 6 6 7 7 7 2 6 3 4 5 7 8 9 10 11 12 13 14 15 2.113 1.8437 1.6217 1.4931 1.6572 1.4473 1.0144 1.0137 1.0905 1.0893 1.0897 1.0927 1.0887 1.0931 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 2 1 1 1 3 3 4 2 2 2 8 1 1 1 10 10 11 3 3 3 13 13 14 1 2 2 2 2 2 2 3 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 6 3 4 5 4 5 5 7 8 9 9 10 11 12 11 12 12 13 14 15 14 15 15 99.3347 105.4471 117.0693 101.2709 108.159 111.6279 112.9791 122.67 115.5946 119.4777 113.3283 105.8376 110.7811 110.5497 109.6382 109.3432 110.5732 110.2466 106.0572 111.0945 109.7067 110.0289 109.6281 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 6 6 6 2 2 2 1 4 5 1 1 3 3 4 4 2 2 2 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 2 2 2 6 6 6 3 3 3 5 5 5 5 5 5 7 7 7 3 4 5 10 11 12 7 7 7 8 9 8 9 8 9 13 14 15 -46.9221 73.3648 -163.3442 -176.5267 64.7028 -58.2301 -63.599 170.4211 45.5299 -158.2772 60.9051 89.9348 -50.8829 -32.2251 -173.0428 -68.4729 172.8307 53.7732 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00242 0.00328 0.00383 0.00544 0.00764 0.01466 0.07878 0.07899 0.08245 0.08463 0.08511 0.08983 0.10193 0.10892 0.10973 0.11901 0.12850 0.14023 0.14907 0.15657 0.15757 0.16787 0.18688 0.18954 0.19369 0.20380 0.28539 0.30485 0.33382 0.33904 0.34036 0.34208 0.34362 0.34974 0.35168 0.38415 0.45593 0.45813 0.57450 Angle between quadratic step and forces= 70.14 degrees. 1 2 0.00022291 0.00000004 0.00000003 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 3.99294 3.48400 3.06465 2.82155 3.13156 2.73505 1.91701 1.91566 2.06075 2.05857 2.05925 2.06491 2.05743 2.06567 1.73372 1.84040 2.04324 1.76751 1.88773 1.94827 1.97186 2.14100 2.01751 2.08528 1.97795 1.84721 1.93350 1.92946 1.91355 1.90840 1.92987 1.92417 1.85105 1.93896 1.91474 1.92037 1.91337 -0.81894 1.28046 -2.85089 -3.08097 1.12928 -1.01631 -1.11001 2.97441 0.79465 -2.76246 1.06299 1.56966 -0.88807 -0.56243 -3.02017 -1.19508 3.01646 0.93852 0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00003 0.00003 0.00001 0.00000 -0.00004 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00003 0.00000 -0.00001 0.00001 -0.00000 -0.00002 0.00001 0.00003 -0.00002 -0.00005 0.00003 -0.00002 0.00000 -0.00002 0.00000 0.00002 0.00001 0.00003 0.00001 0.00001 -0.00002 -0.00003 -0.00000 -0.00014 -0.00016 -0.00013 0.00007 0.00008 0.00007 0.00031 0.00033 0.00033 0.00007 0.00013 0.00007 0.00013 0.00007 0.00013 0.00016 0.00016 0.00015 0.00002 0.00003 0.00003 0.00001 0.00000 -0.00004 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00003 0.00000 -0.00001 0.00001 -0.00000 -0.00002 0.00001 0.00003 -0.00002 -0.00005 0.00003 -0.00002 0.00000 -0.00002 0.00000 0.00002 0.00001 0.00003 0.00001 0.00001 -0.00002 -0.00003 -0.00000 -0.00014 -0.00016 -0.00013 0.00007 0.00008 0.00007 0.00031 0.00033 0.00033 0.00007 0.00013 0.00007 0.00013 0.00007 0.00013 0.00016 0.00016 0.00015 3.99296 3.48403 3.06468 2.82156 3.13156 2.73501 1.91700 1.91566 2.06074 2.05857 2.05924 2.06491 2.05743 2.06567 1.73369 1.84040 2.04323 1.76753 1.88773 1.94826 1.97187 2.14103 2.01748 2.08523 1.97798 1.84720 1.93350 1.92944 1.91355 1.90842 1.92988 1.92419 1.85106 1.93898 1.91473 1.92034 1.91337 -0.81909 1.28030 -2.85103 -3.08090 1.12935 -1.01623 -1.10970 2.97474 0.79497 -2.76239 1.06312 1.56973 -0.88795 -0.56236 -3.02004 -1.19492 3.01662 0.93866 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000003 0.000668 0.000223 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.345462e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 1 2 2 2 3 5 5 6 6 6 7 7 7 2 6 3 4 5 7 8 9 10 11 12 13 14 15 2.113 1.8437 1.6217 1.4931 1.6572 1.4473 1.0144 1.0137 1.0905 1.0893 1.0897 1.0927 1.0887 1.0931 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 2 1 1 1 3 3 4 2 2 2 8 1 1 1 10 10 11 3 3 3 13 13 14 1 2 2 2 2 2 2 3 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 6 3 4 5 4 5 5 7 8 9 9 10 11 12 11 12 12 13 14 15 14 15 15 99.3347 105.4471 117.0693 101.2709 108.159 111.6279 112.9791 122.67 115.5946 119.4777 113.3283 105.8376 110.7811 110.5497 109.6382 109.3432 110.5732 110.2466 106.0572 111.0945 109.7067 110.0289 109.6281 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 6 6 6 2 2 2 1 4 5 1 1 3 3 4 4 2 2 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 2 2 2 6 6 6 3 3 3 5 5 5 5 5 5 7 7 3 4 5 10 11 12 7 7 7 8 9 8 9 8 9 13 14 -46.9221 73.3648 -163.3442 -176.5267 64.7028 -58.2301 -63.599 170.4211 45.5299 -158.2772 60.9051 89.9348 -50.8829 -32.2251 -173.0428 -68.4729 172.8307 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 225 A 218 A 218 344 225 37 37 515.8873628241 15 15 15 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0122807753 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 2.112973 0.000000 2.986655 1.621744 0.000000 3.092792 1.493099 2.523627 0.000000 2.929085 1.657150 2.712432 2.628192 0.000000 1.843655 3.021169 3.155425 3.640010 4.370490 0.000000 3.495941 2.694224 1.447327 3.890168 3.211052 3.706839 0.000000 3.865939 2.286412 3.218631 2.787834 1.014436 5.223899 3.802479 0.000000 3.145477 2.329609 2.992629 3.546574 1.013723 4.627719 3.009236 1.694453 0.000000 2.384456 3.998091 4.198705 4.617418 5.206136 1.090499 4.577919 6.110245 5.377269 0.000000 2.451712 3.192083 2.762972 3.976831 4.524946 1.089349 3.038943 5.363132 4.654070 1.781671 0.000000 2.448868 3.122065 3.340824 3.266435 4.655394 1.089707 4.223808 5.375249 5.114834 1.778724 1.791208 0.000000 4.068610 3.030246 2.093644 4.238005 2.979065 4.632832 1.092703 3.404723 2.588593 5.492913 4.067603 5.149429 0.000000 4.345825 3.560546 2.037601 4.551889 4.236148 4.150567 1.088743 4.737483 4.072437 4.991666 3.279336 4.589049 1.783728 0.000000 3.012597 2.938657 2.104386 4.296635 3.423328 3.251302 1.093107 4.217580 3.065954 3.941173 2.595758 4.010038 1.790826 1.783197 0.000000 C2H8NO2PS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 133.06566099999998 AuxInfo=1/0/N:6;7;5;3;4;2;1;8;9;10;11;12;13;14;15/rA:15nS0P0O0O0N0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;/rC:-1.3329,-.4764,-.7705;.5427,-.4737,.2025;.7646,1.051,.7085;.6999,-1.3815,1.3775;1.558,-.8554,-1.0503;-2.323,.4398,.4862;.8829,2.1678,-.2045;2.4558,-1.2454,-.7836;1.6103,-.241,-1.8549;-3.3471,.4459,.1115;-1.9648,1.4634,.5893;-2.293,-.0749,1.4462;1.817,2.0989,-.7672;.8925,3.0632,.4148;.0337,2.2057,-.8917; 2.1202799 1.6300930 1.3333968 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 218 RedAO= T EigKep= 2.02D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 225 225 225 225 225 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 1 1 -1026.01045425587 -1026.01045426 1 1.023765460129e+03 -3.462359066316e+03 8.967037800918e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415471918 LenY= 1415420852 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 15. Will process 16 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 9.8629, EpsInf= 2.0435) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 4625 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=293357235. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 1.40D-14 2.08D-09 XBig12= 7.10D+01 3.49D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 1.40D-14 2.08D-09 XBig12= 9.38D+00 4.56D-01. 45 vectors produced by pass 2 Test12= 1.40D-14 2.08D-09 XBig12= 7.41D-02 4.64D-02. 45 vectors produced by pass 3 Test12= 1.40D-14 2.08D-09 XBig12= 3.78D-04 2.75D-03. 45 vectors produced by pass 4 Test12= 1.40D-14 2.08D-09 XBig12= 1.12D-06 1.33D-04. 35 vectors produced by pass 5 Test12= 1.40D-14 2.08D-09 XBig12= 1.33D-09 3.97D-06. 9 vectors produced by pass 6 Test12= 1.40D-14 2.08D-09 XBig12= 1.88D-12 2.88D-07. 3 vectors produced by pass 7 Test12= 1.40D-14 2.08D-09 XBig12= 2.88D-15 1.33D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 272 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 105.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 116.170 -4.363 102.228 -0.508 -0.907 98.931 122.869 -5.299 108.450 3.512 -0.906 114.164 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT2067.900S 2024-09-17T01:15:30.000 -88.85986 -77.18200 -19.15938 -19.09544 -14.32744 -10.22666 -10.19932 -7.94667 -6.66477 -5.91015 -5.90688 -5.90072 -4.82726 -4.82606 -4.82538 -1.06778 -0.98702 -0.89611 -0.79086 -0.71727 -0.66474 -0.58012 -0.53047 -0.51829 -0.48274 -0.46709 -0.44585 -0.42725 -0.41526 -0.39643 -0.37305 -0.35915 -0.32373 -0.31974 -0.30574 -0.29697 -0.25896 -0.01306 -0.00227 0.01543 0.02675 0.02977 0.04409 0.04584 0.05520 0.05974 0.06249 0.06950 0.07569 0.08089 0.09553 0.10177 0.10281 0.10702 0.11082 0.11918 0.12950 0.13694 0.15540 0.15674 0.16099 0.17647 0.18036 0.19000 0.20064 0.20730 0.21685 0.22481 0.23964 0.25033 0.25671 0.26688 0.26836 0.28185 0.28827 0.29980 0.30469 0.31317 0.32400 0.33622 0.34806 0.35537 0.36044 0.38138 0.40776 0.41947 0.45924 0.46283 0.49217 0.51292 0.53564 0.54440 0.58144 0.60789 0.62299 0.64017 0.65490 0.65958 0.68688 0.69313 0.71038 0.72787 0.75343 0.76941 0.80222 0.81721 0.81883 0.83272 0.87004 0.87134 0.90488 0.93869 0.97057 1.00093 1.01849 1.03577 1.07087 1.09696 1.12211 1.13300 1.14084 1.16039 1.16705 1.21072 1.21293 1.24490 1.27755 1.33068 1.43970 1.45157 1.47586 1.52522 1.54007 1.56495 1.56922 1.57715 1.59555 1.61489 1.61974 1.63917 1.67419 1.67940 1.71082 1.73298 1.74387 1.78659 1.82013 1.83747 1.88018 1.89704 1.93675 1.97674 1.98925 2.01673 2.03654 2.12894 2.17969 2.20374 2.22910 2.40480 2.41966 2.43132 2.44989 2.46818 2.48056 2.50259 2.51029 2.52693 2.54328 2.56535 2.59495 2.62728 2.68351 2.75887 2.77241 2.84219 2.85184 2.87053 2.88355 2.92931 2.93982 2.97558 3.00510 3.07157 3.09570 3.09924 3.16399 3.31391 3.54648 3.73156 3.73819 3.78329 3.80686 3.88863 3.99238 4.26536 4.70506 5.01107 5.03512 5.04914 5.08046 5.18549 5.46158 7.21781 7.89139 13.91456 13.98034 14.07378 17.33106 17.41348 17.43880 23.89781 23.90760 35.53149 49.87516 49.89707 163.32217 189.06867 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 S P O O N C C H H H H H H H H 0.061267 0.456322 -0.274297 -0.424310 -0.680919 -0.642894 -0.332160 0.329633 0.310438 0.204025 0.215435 0.224806 0.185363 0.185081 0.182209 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 S P O O N C C 0.061267 0.456322 -0.274297 -0.424310 -0.040848 0.001372 0.220493 0.00000 1.45778930e-01 2.20016739e+00 -1.87624917e+00 1.16170108e+02 -4.36251371e+00 1.02228293e+02 -5.08402563e-01 -9.06884875e-01 9.89310801e+01 -24.9288 -6.2367 -0.0035 -0.0026 -0.0022 19.1925 83.8043 107.5219 146.7664 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 83.5034 106.8851 146.7574 170.8467 188.2788 218.5491 232.3377 270.7016 315.1561 376.4598 396.4261 405.0577 453.0449 515.4108 675.0279 725.3486 884.4370 965.8689 994.8996 1008.9351 1027.0155 1171.4072 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0.000000 0.000000 0.658095e+08 7.818289 18.002275 0.404283e+06 5.606686 12.909870 ctanol ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3705 5.5923 -4.7689 7.3589 -45.4850 -58.8553 -63.3358 -0.2464 -9.4756 2.6630 10.4071 -2.9633 -7.4438 -0.2464 -9.4756 2.6630 9.0025 31.3232 -12.1905 6.9249 0.7203 -7.4192 2.6465 10.4403 -6.8283 3.0429 -549.4595 -450.6548 -288.1720 -30.2793 -27.0397 12.2167 12.1513 -27.8360 8.3319 -181.7306 -150.1180 -144.0583 3.1514 -9.1923 7.8760 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1026.0104543 3.093E-9 8.71E-6 0.1135182 0.1235271 -1025.8869271 -1025.885983 -1025.9317851 7.6372108,-4.0478258,-3.589385,0.2428679,6.4992052,3.8938573 C01 [X(C2H8N1O2P1S1)] 0.6412816 -2.5937454 1.115142 -0.7520292 -0.1409952 0.0509121 -0.1962069 -0.3934569 0.0591875 0.1751907 0.0887502 -0.2464879 3.1652674 0.2360421 0.1038654 0.1884402 2.9820717 -0.0724846 -0.2992959 0.0990363 2.5593052 -1.1354134 0.377274 0.109563 0.5406982 -1.8768573 -0.2427573 0.2888908 -0.2262499 -1.0146479 -1.0883082 -0.1408711 0.0388838 -0.1499395 -1.5283415 0.3792301 0.1103094 0.4080577 -1.1665365 -1.2614463 -0.1391865 -0.3626376 -0.1134133 -0.8953359 -0.1574327 -0.3097505 -0.2424611 -1.2779074 0.0604834 0.0522075 0.1777158 0.0493073 0.084226 0.1098595 0.2110494 0.1198063 0.1738902 0.441931 -0.1772972 0.0513813 -0.2977818 0.9314068 -0.0777886 0.1473946 -0.2998721 0.2802491 0.2393609 -0.0400861 -0.0267728 0.0705027 0.3632405 0.1174096 -0.0528914 0.0497752 0.2859957 0.2554548 -0.0210469 -0.078393 -0.068108 0.2419206 0.0165498 -0.0205271 0.0496865 0.3679547 -0.0447642 -0.0668012 0.0114057 -0.0761542 0.1037961 -0.0170835 -0.0221484 -0.0276838 0.0482736 0.0451129 0.0540262 -0.017732 0.036666 -0.0050761 -0.0873281 -0.066116 -0.1017001 -0.0072445 0.0954695 -0.0166674 -0.0587661 -0.0210384 0.0125628 0.0381683 -0.1057863 0.0117693 -0.0536218 -0.0761796 0.0386963 -0.1040644 -0.0250493 -0.0030734 -0.0319452 -0.1260228 0.0577897 0.0417688 0.0971915 0.0509946 0.006357 0.0590124 -0.0274204 -0.0545807 0.0219118 -0.0962798 -0.027612 -0.0421303 -0.0662893 0.0982819 0.0030647 0.0103372 0.0209959 0.0477918 0.1095756 0.0366207 113.9114717|6.3342722|104.5615033|2.2917899|0.8398275|98.856507 -0.000004057 -0.000003450 0.000002802 -0.000003490 0.000003370 0.000001932 0.000007462 -0.000014850 0.000000731 -0.000012375 0.000004190 -0.000016689 -0.000000107 0.000014022 -0.000003234 -0.000001176 -0.000014780 -0.000005714 0.000000648 0.000012835 -0.000000087 -0.000010847 0.000015884 -0.000010937 -0.000005125 0.000014433 -0.000004809 0.000003639 -0.000015408 0.000004292 0.000003939 -0.000011310 0.000006259 -0.000001381 -0.000016772 -0.000001206 0.000005169 0.000009224 0.000007172 0.000009232 0.000000314 0.000010219 0.000008469 0.000002297 0.000009268 133.06566099999998 AuxInfo=1/0/N:6;7;5;3;4;2;1;8;9;10;11;12;13;14;15/rA:15nS0P0O0O0N0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;/rC:-1.3688,.1162,.859;.4392,.7886,-.0034;.9483,-.4299,-.9446;.3755,2.0255,-.8373;1.3937,.9626,1.34;-2.1912,-.5488,-.6512;1.3159,-1.7256,-.4145;2.1863,1.5873,1.2366;1.5925,.1545,1.9188;-3.1815,-.875,-.3316;-1.6375,-1.3976,-1.0508;-2.2939,.2308,-1.4055;2.2334,-1.6469,.1738;1.4872,-2.3665,-1.2777;.5125,-2.1422,.1986; Gaussian 16 17-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 39 C1[X(C2H8NO2PS)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 133.06566099999998 AuxInfo=1/0/N:6;7;5;3;4;2;1;8;9;10;11;12;13;14;15/rA:15nS0P0O0O0N0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;/rC:-1.3688,.1162,.859;.4392,.7886,-.0034;.9483,-.4299,-.9446;.3755,2.0255,-.8373;1.3937,.9626,1.34;-2.1912,-.5488,-.6512;1.3159,-1.7256,-.4145;2.1863,1.5873,1.2366;1.5925,.1545,1.9188;-3.1815,-.875,-.3316;-1.6375,-1.3976,-1.0508;-2.2939,.2308,-1.4055;2.2334,-1.6469,.1738;1.4872,-2.3665,-1.2777;.5125,-2.1422,.1986; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction Methamidophos CONF10 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 32 31 16 16 14 12 12 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 2 0 0 1 1 1 1 1 1 1 1 13.6000000 12.9400000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 225 A 218 A 218 344 225 37 37 515.8873628241 15 15 15 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0122807753 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.112973 0.000000 2.986655 1.621744 0.000000 3.092792 1.493099 2.523627 0.000000 2.929085 1.657150 2.712432 2.628192 0.000000 1.843655 3.021169 3.155425 3.640010 4.370490 0.000000 3.495941 2.694224 1.447327 3.890168 3.211052 3.706839 0.000000 3.865939 2.286412 3.218631 2.787834 1.014436 5.223899 3.802479 0.000000 3.145477 2.329609 2.992629 3.546574 1.013723 4.627719 3.009236 1.694453 0.000000 2.384456 3.998091 4.198705 4.617418 5.206136 1.090499 4.577919 6.110245 5.377269 0.000000 2.451712 3.192083 2.762972 3.976831 4.524946 1.089349 3.038943 5.363132 4.654070 1.781671 0.000000 2.448868 3.122065 3.340824 3.266435 4.655394 1.089707 4.223808 5.375249 5.114834 1.778724 1.791208 0.000000 4.068610 3.030246 2.093644 4.238005 2.979065 4.632832 1.092703 3.404723 2.588593 5.492913 4.067603 5.149429 0.000000 4.345825 3.560546 2.037601 4.551889 4.236148 4.150567 1.088743 4.737483 4.072437 4.991666 3.279336 4.589049 1.783728 0.000000 3.012597 2.938657 2.104386 4.296635 3.423328 3.251302 1.093107 4.217580 3.065954 3.941173 2.595758 4.010038 1.790826 1.783197 0.000000 C2H8NO2PS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 133.06566099999998 AuxInfo=1/0/N:6;7;5;3;4;2;1;8;9;10;11;12;13;14;15/rA:15nS0P0O0O0N0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;/rC:-1.3329,-.4764,-.7705;.5427,-.4737,.2025;.7646,1.051,.7085;.6999,-1.3815,1.3775;1.558,-.8554,-1.0503;-2.323,.4398,.4862;.8829,2.1678,-.2045;2.4558,-1.2454,-.7836;1.6103,-.241,-1.8549;-3.3471,.4459,.1115;-1.9648,1.4634,.5893;-2.293,-.0749,1.4462;1.817,2.0989,-.7672;.8925,3.0632,.4148;.0337,2.2057,-.8917; 2.1202799 1.6300930 1.3333968 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 218 RedAO= T EigKep= 2.02D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 225 225 225 225 225 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 1 1 -1026.01045425587 -1026.01045426 1 1.023765462558e+03 -3.462359066867e+03 8.967037782131e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415471918 LenY= 1415420852 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT65.900S 2024-09-17T01:15:40.000 -88.85986 -77.18200 -19.15938 -19.09544 -14.32744 -10.22666 -10.19932 -7.94667 -6.66477 -5.91015 -5.90688 -5.90072 -4.82726 -4.82606 -4.82538 -1.06778 -0.98703 -0.89611 -0.79086 -0.71727 -0.66474 -0.58012 -0.53047 -0.51829 -0.48274 -0.46709 -0.44585 -0.42725 -0.41526 -0.39643 -0.37305 -0.35915 -0.32373 -0.31974 -0.30574 -0.29697 -0.25896 -0.01306 -0.00227 0.01543 0.02675 0.02977 0.04409 0.04584 0.05520 0.05974 0.06249 0.06950 0.07569 0.08089 0.09553 0.10177 0.10281 0.10702 0.11082 0.11918 0.12950 0.13694 0.15540 0.15674 0.16099 0.17647 0.18036 0.19000 0.20064 0.20730 0.21685 0.22481 0.23964 0.25033 0.25671 0.26688 0.26836 0.28185 0.28827 0.29980 0.30469 0.31317 0.32400 0.33622 0.34806 0.35537 0.36044 0.38138 0.40776 0.41947 0.45924 0.46283 0.49217 0.51292 0.53564 0.54440 0.58144 0.60789 0.62299 0.64017 0.65490 0.65958 0.68688 0.69313 0.71038 0.72787 0.75343 0.76941 0.80222 0.81721 0.81883 0.83272 0.87004 0.87134 0.90488 0.93869 0.97057 1.00093 1.01849 1.03577 1.07087 1.09696 1.12211 1.13300 1.14084 1.16039 1.16705 1.21072 1.21293 1.24490 1.27755 1.33068 1.43970 1.45157 1.47586 1.52522 1.54008 1.56495 1.56922 1.57715 1.59555 1.61489 1.61974 1.63917 1.67419 1.67940 1.71082 1.73298 1.74387 1.78659 1.82013 1.83747 1.88018 1.89704 1.93675 1.97674 1.98925 2.01673 2.03654 2.12894 2.17969 2.20374 2.22910 2.40480 2.41966 2.43132 2.44989 2.46818 2.48056 2.50259 2.51029 2.52693 2.54328 2.56535 2.59495 2.62728 2.68351 2.75887 2.77241 2.84219 2.85184 2.87053 2.88355 2.92931 2.93982 2.97558 3.00510 3.07157 3.09570 3.09924 3.16399 3.31391 3.54648 3.73156 3.73819 3.78329 3.80686 3.88863 3.99238 4.26536 4.70506 5.01107 5.03512 5.04914 5.08046 5.18549 5.46158 7.21781 7.89139 13.91456 13.98034 14.07378 17.33106 17.41348 17.43880 23.89781 23.90760 35.53149 49.87516 49.89707 163.32217 189.06867 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 S P O O N C C H H H H H H H H 0.061267 0.456323 -0.274297 -0.424310 -0.680919 -0.642894 -0.332160 0.329633 0.310438 0.204025 0.215434 0.224806 0.185363 0.185081 0.182209 -0.00000 0.3705 5.5923 -4.7690 7.3589 -45.4850 -58.8553 -63.3358 -0.2464 -9.4756 2.6630 10.4071 -2.9633 -7.4438 -0.2464 -9.4756 2.6630 9.0025 31.3231 -12.1905 6.9249 0.7203 -7.4192 2.6465 10.4404 -6.8283 3.0429 -549.4595 -450.6548 -288.1720 -30.2793 -27.0397 12.2167 12.1513 -27.8360 8.3319 -181.7306 -150.1180 -144.0583 3.1514 -9.1923 7.8760 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-HAMILTON17 ALCAMI 2024-09-17T00:00:00.000 0 Wavefunction Methamidophos CONF10 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1026.0104543 RMSD=5.826e-09 Dipole=0.6412818,-2.5937472,1.1151417 Quadrupole=7.6372147,-4.0478315,-3.5893832,0.2428679,6.4992062,3.8938615 PG=C01 [X(C2H8N1O2P1S1)] 0 -1.3688092331 0.1161773264 0.8589712457 0 0.4391908703 0.7886288403 -0.0033516256 0 0.9482981459 -0.4299411408 -0.9446016215 0 0.3754833656 2.0254743437 -0.8373166935 0 1.3937300121 0.9626274777 1.3400495734 0 -2.191201579 -0.5488495803 -0.6511527919 0 1.3159386445 -1.7255507818 -0.4145156598 0 2.1862696495 1.5873339389 1.2365937729 0 1.5924791329 0.1544639297 1.9188453657 0 -3.1815030374 -0.8749761547 -0.3315692984 0 -1.637500245 -1.3976119422 -1.0507770239 0 -2.293938686 0.2307817669 -1.405527754 0 2.233360574 -1.6469303064 0.1738337016 0 1.487191823 -2.3665434623 -1.2777428363 0 0.5125497191 -2.1421645584 0.1985763158 Gaussian 16 17-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 39 C1[X(C2H8NO2PS)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 133.06566099999998 AuxInfo=1/0/N:6;7;5;3;4;2;1;8;9;10;11;12;13;14;15/rA:15nS0P0O0O0N0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;/rC:-1.3688,.1162,.859;.4392,.7886,-.0034;.9483,-.4299,-.9446;.3755,2.0255,-.8373;1.3937,.9626,1.34;-2.1912,-.5488,-.6512;1.3159,-1.7256,-.4145;2.1863,1.5873,1.2366;1.5925,.1545,1.9188;-3.1815,-.875,-.3316;-1.6375,-1.3976,-1.0508;-2.2939,.2308,-1.4055;2.2334,-1.6469,.1738;1.4872,-2.3665,-1.2777;.5125,-2.1422,.1986; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum Methamidophos CONF10 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 32 31 16 16 14 12 12 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 2 0 0 1 1 1 1 1 1 1 1 13.6000000 12.9400000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 225 A 218 A 218 344 225 37 37 515.8873628241 15 15 15 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0122807753 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.112973 0.000000 2.986655 1.621744 0.000000 3.092792 1.493099 2.523627 0.000000 2.929085 1.657150 2.712432 2.628192 0.000000 1.843655 3.021169 3.155425 3.640010 4.370490 0.000000 3.495941 2.694224 1.447327 3.890168 3.211052 3.706839 0.000000 3.865939 2.286412 3.218631 2.787834 1.014436 5.223899 3.802479 0.000000 3.145477 2.329609 2.992629 3.546574 1.013723 4.627719 3.009236 1.694453 0.000000 2.384456 3.998091 4.198705 4.617418 5.206136 1.090499 4.577919 6.110245 5.377269 0.000000 2.451712 3.192083 2.762972 3.976831 4.524946 1.089349 3.038943 5.363132 4.654070 1.781671 0.000000 2.448868 3.122065 3.340824 3.266435 4.655394 1.089707 4.223808 5.375249 5.114834 1.778724 1.791208 0.000000 4.068610 3.030246 2.093644 4.238005 2.979065 4.632832 1.092703 3.404723 2.588593 5.492913 4.067603 5.149429 0.000000 4.345825 3.560546 2.037601 4.551889 4.236148 4.150567 1.088743 4.737483 4.072437 4.991666 3.279336 4.589049 1.783728 0.000000 3.012597 2.938657 2.104386 4.296635 3.423328 3.251302 1.093107 4.217580 3.065954 3.941173 2.595758 4.010038 1.790826 1.783197 0.000000 C2H8NO2PS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 133.06566099999998 AuxInfo=1/0/N:6;7;5;3;4;2;1;8;9;10;11;12;13;14;15/rA:15nS0P0O0O0N0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;/rC:-1.3329,-.4764,-.7705;.5427,-.4737,.2025;.7646,1.051,.7085;.6999,-1.3815,1.3775;1.558,-.8554,-1.0503;-2.323,.4398,.4862;.8829,2.1678,-.2045;2.4558,-1.2454,-.7836;1.6103,-.241,-1.8549;-3.3471,.4459,.1115;-1.9648,1.4634,.5893;-2.293,-.0749,1.4462;1.817,2.0989,-.7672;.8925,3.0632,.4148;.0337,2.2057,-.8917; 2.1202799 1.6300930 1.3333968 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 218 RedAO= T EigKep= 2.02D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 225 225 225 225 225 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 1 1 -1026.01045425587 -1026.01045426 1 1.023765462558e+03 -3.462359066867e+03 8.967037782131e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415471918 LenY= 1415420852 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 5.4853 226.03 0.0063 0.000 37 38 0.66925 37 39 -0.17640 37 42 -0.10212 -1025.80887246 2 Singlet-A 6.1027 203.16 0.0198 0.000 37 38 0.18505 37 39 0.66817 3 Singlet-A 6.6923 185.27 0.0035 0.000 37 40 0.64156 37 42 0.26492 4 Singlet-A 6.7996 182.34 0.0051 0.000 36 38 0.67721 36 39 0.13282 5 Singlet-A 6.9409 178.63 0.0117 0.000 35 38 0.21595 37 40 -0.23734 37 41 -0.10487 37 42 0.59341 6 Singlet-A 6.9776 177.69 0.0090 0.000 36 39 0.11057 37 40 -0.10340 37 41 0.66222 37 42 0.11315 7 Singlet-A 7.0400 176.11 0.0346 0.000 35 38 0.49919 36 39 -0.37402 37 41 0.15207 37 42 -0.13927 37 43 -0.17494 8 Singlet-A 7.0625 175.55 0.0835 0.000 35 38 0.33294 36 39 0.55656 37 43 -0.15132 9 Singlet-A 7.3304 169.14 0.0795 0.000 34 38 0.49608 35 38 -0.13896 35 39 -0.24533 37 43 -0.28975 37 44 -0.19704 37 45 0.12141 10 Singlet-A 7.3835 167.92 0.0938 0.000 33 38 -0.19313 34 38 0.39431 35 38 0.15074 35 39 0.43486 37 43 0.26500 PT1338.100S 2024-09-17T01:18:30.000 -88.85986 -77.18200 -19.15938 -19.09544 -14.32744 -10.22666 -10.19932 -7.94667 -6.66477 -5.91015 -5.90688 -5.90072 -4.82726 -4.82606 -4.82538 -1.06778 -0.98703 -0.89611 -0.79086 -0.71727 -0.66474 -0.58012 -0.53047 -0.51829 -0.48274 -0.46709 -0.44585 -0.42725 -0.41526 -0.39643 -0.37305 -0.35915 -0.32373 -0.31974 -0.30574 -0.29697 -0.25896 -0.01306 -0.00227 0.01543 0.02675 0.02977 0.04409 0.04584 0.05520 0.05974 0.06249 0.06950 0.07569 0.08089 0.09553 0.10177 0.10281 0.10702 0.11082 0.11918 0.12950 0.13694 0.15540 0.15674 0.16099 0.17647 0.18036 0.19000 0.20064 0.20730 0.21685 0.22481 0.23964 0.25033 0.25671 0.26688 0.26836 0.28185 0.28827 0.29980 0.30469 0.31317 0.32400 0.33622 0.34806 0.35537 0.36044 0.38138 0.40776 0.41947 0.45924 0.46283 0.49217 0.51292 0.53564 0.54440 0.58144 0.60789 0.62299 0.64017 0.65490 0.65958 0.68688 0.69313 0.71038 0.72787 0.75343 0.76941 0.80222 0.81721 0.81883 0.83272 0.87004 0.87134 0.90488 0.93869 0.97057 1.00093 1.01849 1.03577 1.07087 1.09696 1.12211 1.13300 1.14084 1.16039 1.16705 1.21072 1.21293 1.24490 1.27755 1.33068 1.43970 1.45157 1.47586 1.52522 1.54008 1.56495 1.56922 1.57715 1.59555 1.61489 1.61974 1.63917 1.67419 1.67940 1.71082 1.73298 1.74387 1.78659 1.82013 1.83747 1.88018 1.89704 1.93675 1.97674 1.98925 2.01673 2.03654 2.12894 2.17969 2.20374 2.22910 2.40480 2.41966 2.43132 2.44989 2.46818 2.48056 2.50259 2.51029 2.52693 2.54328 2.56535 2.59495 2.62728 2.68351 2.75887 2.77241 2.84219 2.85184 2.87053 2.88355 2.92931 2.93982 2.97558 3.00510 3.07157 3.09570 3.09924 3.16399 3.31391 3.54648 3.73156 3.73819 3.78329 3.80686 3.88863 3.99238 4.26536 4.70506 5.01107 5.03512 5.04914 5.08046 5.18549 5.46158 7.21781 7.89139 13.91456 13.98034 14.07378 17.33106 17.41348 17.43880 23.89781 23.90760 35.53149 49.87516 49.89707 163.32217 189.06867 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 S P O O N C C H H H H H H H H 0.061267 0.456323 -0.274297 -0.424310 -0.680919 -0.642894 -0.332160 0.329633 0.310438 0.204025 0.215434 0.224806 0.185363 0.185081 0.182209 -0.00000 0.3705 5.5923 -4.7690 7.3589 -45.4850 -58.8553 -63.3358 -0.2464 -9.4756 2.6630 10.4071 -2.9633 -7.4438 -0.2464 -9.4756 2.6630 9.0025 31.3231 -12.1905 6.9249 0.7203 -7.4192 2.6465 10.4404 -6.8283 3.0429 -549.4595 -450.6548 -288.1720 -30.2793 -27.0397 12.2167 12.1513 -27.8360 8.3319 -181.7306 -150.1180 -144.0583 3.1514 -9.1923 7.8760 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-HAMILTON17 ALCAMI 2024-09-17T00:00:00.000 0 Electronic spectrum Methamidophos CONF10 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1026.0104543 RMSD=5.826e-09 PG=C01 [X(C2H8N1O2P1S1)] 0 -1.3688092331 0.1161773264 0.8589712457 0 0.4391908703 0.7886288403 -0.0033516256 0 0.9482981459 -0.4299411408 -0.9446016215 0 0.3754833656 2.0254743437 -0.8373166935 0 1.3937300121 0.9626274777 1.3400495734 0 -2.191201579 -0.5488495803 -0.6511527919 0 1.3159386445 -1.7255507818 -0.4145156598 0 2.1862696495 1.5873339389 1.2365937729 0 1.5924791329 0.1544639297 1.9188453657 0 -3.1815030374 -0.8749761547 -0.3315692984 0 -1.637500245 -1.3976119422 -1.0507770239 0 -2.293938686 0.2307817669 -1.405527754 0 2.233360574 -1.6469303064 0.1738337016 0 1.487191823 -2.3665434623 -1.2777428363 0 0.5125497191 -2.1421645584 0.1985763158 Gaussian 16 17-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 39 C1[X(C2H8NO2PS)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 133.06566099999998 AuxInfo=1/0/N:6;7;5;3;4;2;1;8;9;10;11;12;13;14;15/rA:15nS0P0O0O0N0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;/rC:-1.3688,.1162,.859;.4392,.7886,-.0034;.9483,-.4299,-.9446;.3755,2.0255,-.8373;1.3937,.9626,1.34;-2.1912,-.5488,-.6512;1.3159,-1.7256,-.4145;2.1863,1.5873,1.2366;1.5925,.1545,1.9188;-3.1815,-.875,-.3316;-1.6375,-1.3976,-1.0508;-2.2939,.2308,-1.4055;2.2334,-1.6469,.1738;1.4872,-2.3665,-1.2777;.5125,-2.1422,.1986; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point Methamidophos CONF10 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 32 31 16 16 14 12 12 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 2 0 0 1 1 1 1 1 1 1 1 13.6000000 12.9400000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 403 A 361 A 361 522 403 37 37 515.8873628241 15 15 15 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0122807753 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.112973 0.000000 2.986655 1.621744 0.000000 3.092792 1.493099 2.523627 0.000000 2.929085 1.657150 2.712432 2.628192 0.000000 1.843655 3.021169 3.155425 3.640010 4.370490 0.000000 3.495941 2.694224 1.447327 3.890168 3.211052 3.706839 0.000000 3.865939 2.286412 3.218631 2.787834 1.014436 5.223899 3.802479 0.000000 3.145477 2.329609 2.992629 3.546574 1.013723 4.627719 3.009236 1.694453 0.000000 2.384456 3.998091 4.198705 4.617418 5.206136 1.090499 4.577919 6.110245 5.377269 0.000000 2.451712 3.192083 2.762972 3.976831 4.524946 1.089349 3.038943 5.363132 4.654070 1.781671 0.000000 2.448868 3.122065 3.340824 3.266435 4.655394 1.089707 4.223808 5.375249 5.114834 1.778724 1.791208 0.000000 4.068610 3.030246 2.093644 4.238005 2.979065 4.632832 1.092703 3.404723 2.588593 5.492913 4.067603 5.149429 0.000000 4.345825 3.560546 2.037601 4.551889 4.236148 4.150567 1.088743 4.737483 4.072437 4.991666 3.279336 4.589049 1.783728 0.000000 3.012597 2.938657 2.104386 4.296635 3.423328 3.251302 1.093107 4.217580 3.065954 3.941173 2.595758 4.010038 1.790826 1.783197 0.000000 C2H8NO2PS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 133.06566099999998 AuxInfo=1/0/N:6;7;5;3;4;2;1;8;9;10;11;12;13;14;15/rA:15nS0P0O0O0N0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;/rC:-1.3329,-.4764,-.7705;.5427,-.4737,.2025;.7646,1.051,.7085;.6999,-1.3815,1.3775;1.558,-.8554,-1.0503;-2.323,.4398,.4862;.8829,2.1678,-.2045;2.4558,-1.2454,-.7836;1.6103,-.241,-1.8549;-3.3471,.4459,.1115;-1.9648,1.4634,.5893;-2.293,-.0749,1.4462;1.817,2.0989,-.7672;.8925,3.0632,.4148;.0337,2.2057,-.8917; 2.1202799 1.6300930 1.3333968 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 361 RedAO= T EigKep= 1.22D-04 NBF= 361 NBsUse= 361 1.00D-06 EigRej= -1.00D+00 NBFU= 361 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 403 403 403 403 403 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 1 1 -1026.01300004743 -1026.06670168499 -0.053701637567 -1026.06573419218 0.000967492815 -1026.06829047801 -0.002556285830 -1026.06833089216 -0.000040414153 -1026.06834032925 -0.000009437091 -1026.06834073568 -0.000000406429 -1026.06834077044 -0.000000034760 -1026.06834077695 -0.000000006504 -1026.06834077720 -0.000000000257 -1026.06834077722 -0.000000000021 -1026.06834078 11 1.023582791089e+03 -3.462726283855e+03 8.971957801495e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415245686 LenY= 1415082836 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT1012.200S 2024-09-17T01:20:40.000 -88.85730 -77.16595 -19.15775 -19.09246 -14.32410 -10.22371 -10.19666 -7.94310 -6.64490 -5.90616 -5.90327 -5.89808 -4.80782 -4.80689 -4.80536 -1.06021 -0.97828 -0.89097 -0.78591 -0.71299 -0.66052 -0.57510 -0.52617 -0.51360 -0.47946 -0.46470 -0.44327 -0.42582 -0.41181 -0.39264 -0.37075 -0.35701 -0.32212 -0.31850 -0.30404 -0.29635 -0.25789 -0.01328 -0.00304 0.01553 0.02600 0.02906 0.04149 0.04449 0.05333 0.05719 0.06158 0.06570 0.07191 0.07795 0.09358 0.09906 0.10061 0.10547 0.10871 0.11653 0.12792 0.13518 0.14851 0.15170 0.15803 0.16946 0.17391 0.18088 0.19239 0.19521 0.20667 0.21922 0.22724 0.23793 0.24254 0.24775 0.25568 0.25814 0.26657 0.27719 0.28402 0.28604 0.28884 0.29476 0.31173 0.31378 0.32470 0.33239 0.34772 0.34985 0.35776 0.36383 0.38141 0.39466 0.41223 0.43347 0.43734 0.44837 0.46098 0.47478 0.48571 0.49396 0.49741 0.51605 0.52015 0.53213 0.54204 0.56251 0.58777 0.59140 0.60007 0.60375 0.62772 0.63699 0.65572 0.66445 0.67583 0.68411 0.70163 0.70948 0.73022 0.74856 0.76322 0.76977 0.78462 0.80763 0.82216 0.83203 0.83923 0.86371 0.86599 0.87680 0.88919 0.90148 0.90521 0.94042 0.94569 0.95761 0.97653 0.98237 1.00088 1.00267 1.00528 1.02570 1.02917 1.04686 1.05101 1.07102 1.09447 1.10070 1.10508 1.12311 1.12821 1.14973 1.15155 1.16274 1.16930 1.17456 1.18972 1.20552 1.20756 1.21864 1.22549 1.24377 1.25991 1.26803 1.27749 1.31455 1.32618 1.34267 1.35175 1.37117 1.39410 1.40175 1.41543 1.43334 1.44640 1.46902 1.48297 1.48817 1.50235 1.50841 1.54715 1.60378 1.61542 1.65554 1.68753 1.70533 1.73410 1.77003 1.80577 1.82139 1.82934 1.83705 1.87938 1.89148 1.89825 1.92713 1.96327 1.98541 2.01348 2.02919 2.03771 2.08582 2.08949 2.11026 2.12638 2.13884 2.15455 2.17544 2.21072 2.22114 2.23293 2.26099 2.35933 2.38168 2.38474 2.44512 2.45651 2.49441 2.62441 2.66038 2.68295 2.71519 2.75598 2.79454 2.80926 2.81211 2.85141 2.93618 2.94900 2.95814 3.02563 3.04930 3.07489 3.11350 3.14327 3.15205 3.20451 3.29557 3.32434 3.33802 3.34922 3.35396 3.39806 3.43406 3.51177 3.51891 3.53414 3.54178 3.55564 3.56403 3.58152 3.59226 3.61614 3.63105 3.65976 3.69558 3.70082 3.75499 3.77338 3.82762 3.86515 3.88613 3.94952 3.95502 4.00503 4.06702 4.13006 4.15638 4.23409 4.24126 4.25183 4.25465 4.27418 4.29644 4.32387 4.35735 4.39408 4.39956 4.41812 4.42825 4.44703 4.46596 4.49502 4.50595 4.54794 4.61303 4.69493 4.74618 4.77795 4.79737 4.81886 4.88707 4.97464 5.03202 5.04227 5.05394 5.08151 5.08646 5.11489 5.18821 5.21946 5.23758 5.25027 5.30643 5.35570 5.35691 5.39951 5.53962 5.55841 5.59884 5.65541 5.68461 5.69172 5.71009 5.73413 5.76108 5.83124 5.86422 5.95610 6.09350 6.26200 6.30791 6.37788 7.16687 7.17227 7.27015 7.33451 7.46252 7.77272 7.82166 7.92736 7.93659 8.09360 8.18592 8.22009 10.25443 10.27234 10.51303 10.65089 10.96154 14.20207 14.20613 14.31639 14.37192 14.38607 14.40049 14.41069 14.46740 14.48629 14.52504 14.71160 14.89321 15.08880 17.45233 17.71297 17.84535 24.15600 24.26357 35.69542 50.10652 50.12801 164.26096 189.26337 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 S P O O N C C H H H H H H H H -0.324150 1.254687 -0.570631 -0.662789 -0.697137 -0.473108 -0.120111 0.236349 0.241922 0.184199 0.205764 0.207666 0.169261 0.162111 0.185966 -0.00000 0.3134 5.5015 -4.6071 7.1826 -45.3292 -58.3679 -62.3456 -0.2950 -9.2465 2.9223 10.0184 -3.0203 -6.9981 -0.2950 -9.2465 2.9223 8.9226 29.9247 -11.4322 6.9317 0.6485 -7.1589 2.9469 9.8818 -6.2884 3.2372 -550.3332 -450.9606 -284.9314 -29.9731 -26.8676 11.0300 12.6709 -26.9203 8.4138 -180.9973 -149.2203 -142.1343 3.8119 -8.8031 7.3295 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-HAMILTON17 ALCAMI 2024-09-17T00:00:00.000 0 Single Point Methamidophos CONF10 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1026.0683408 RMSD=4.827e-09 Dipole=0.6101927,-2.5454841,1.0647546 Quadrupole=7.3323219,-4.1406021,-3.1917197,0.2899353,6.3181534,3.9081283 PG=C01 [X(C2H8N1O2P1S1)] 0 -1.3688092331 0.1161773264 0.8589712457 0 0.4391908703 0.7886288403 -0.0033516256 0 0.9482981459 -0.4299411408 -0.9446016215 0 0.3754833656 2.0254743437 -0.8373166935 0 1.3937300121 0.9626274777 1.3400495734 0 -2.191201579 -0.5488495803 -0.6511527919 0 1.3159386445 -1.7255507818 -0.4145156598 0 2.1862696495 1.5873339389 1.2365937729 0 1.5924791329 0.1544639297 1.9188453657 0 -3.1815030374 -0.8749761547 -0.3315692984 0 -1.637500245 -1.3976119422 -1.0507770239 0 -2.293938686 0.2307817669 -1.405527754 0 2.233360574 -1.6469303064 0.1738337016 0 1.487191823 -2.3665434623 -1.2777428363 0 0.5125497191 -2.1421645584 0.1985763158