Gaussian 16 GINC-HAMILTON26 ALCAMI Optimization Methidathion CONF22 octanol EM64L-G16RevC.01 17-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 27 27 78 78 450 (5D, 7F) 6-311+G(d,p) 75 75 C1[X(C6H11N2O4PS3)] C1[X(C6H11N2O4PS3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 291.24396099999996 0 1 AuxInfo=1/0/N:11;12;13;14;15;16;9;10;5;6;7;8;4;1;2;3;17;18;19;20;21;22;23;24;25;26;27/rA:27nS0S0S0P0O0O0O0O0N0N0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0855,-.008,-1.9044;-2.703,-.2161,1.3027;3.6566,.7113,.0182;1.9814,-.2261,-.0434;1.9862,-1.8094,.1486;.9007,.2079,1.0618;-3.3313,2.0426,.1318;-1.1733,-2.3245,.7189;-1.3616,-.6086,-.8124;-1.9267,.6158,-1.0037;-.4169,-1.0585,-1.7834;-1.5954,-1.254,.3619;-2.6414,.9378,-.0002;2.3652,-2.3912,1.4046;.683,1.5837,1.3802;-3.2563,2.9822,-.9463;-.1461,-2.0894,-1.5776;-.8579,-1.0138,-2.779;2.6119,-3.4302,1.2044;1.5418,-2.3469,2.1156;3.2406,-1.8964,1.8279;.0009,1.6071,2.2267;.2363,2.119,.5407;1.6155,2.0745,1.6613;-2.2313,3.3216,-1.0999;-3.8782,3.8216,-.65;-3.6404,2.5486,-1.87; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6488802/Gau-331374.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6488802/" 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 Methidathion CONF22 octanol 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 32 32 32 31 16 16 16 16 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 1 0 0 0 0 2 2 0 0 0 0 0 0 1 1 1 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 -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 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 2 2 3 4 4 5 6 7 7 8 9 9 9 10 11 11 14 14 14 15 15 15 16 16 16 4 11 12 13 4 5 6 14 15 13 16 12 10 11 12 13 17 18 19 20 21 22 23 24 25 26 27 2.077 1.8372 1.7858 1.7415 1.9206 1.5949 1.6055 1.4351 1.4288 1.3093 1.432 1.2048 1.362 1.4275 1.3601 1.2733 1.0856 1.0898 1.0865 1.0888 1.091 1.0874 1.0912 1.0906 1.0906 1.0858 1.0903 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|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 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 4 12 1 1 1 3 3 5 4 4 13 10 10 11 9 1 1 1 9 9 17 2 2 8 2 2 7 5 5 5 19 19 20 6 6 6 22 22 23 7 7 7 25 25 26 1 2 4 4 4 4 4 4 5 6 7 9 9 9 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 11 13 3 5 6 5 6 6 14 15 16 11 12 12 13 9 17 18 17 18 18 8 9 9 7 10 10 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 103.5155 88.2214 110.7132 102.3226 107.3387 118.5594 115.6642 100.8092 120.5706 121.0844 116.7548 117.538 118.4531 123.4729 110.4587 113.9373 110.5747 104.3163 109.5994 109.925 108.2456 125.2787 106.602 128.1088 117.7131 116.2248 126.0607 106.6452 110.8083 111.569 109.3222 108.8469 109.5698 106.8457 111.3017 111.1309 109.3613 109.0274 109.1161 111.0696 105.7725 110.999 109.645 109.5993 109.6838 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|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 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 11 11 11 4 4 4 13 13 12 12 1 3 6 1 3 5 4 4 4 4 4 4 16 16 13 13 13 11 12 10 10 10 12 12 12 10 10 11 11 9 9 1 1 1 1 1 1 2 2 2 2 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 10 10 4 4 4 11 11 11 12 12 13 13 5 5 5 6 6 6 14 14 14 15 15 15 13 13 16 16 16 10 10 11 11 11 11 11 11 12 12 12 12 13 13 3 5 6 9 17 18 8 9 7 10 14 14 14 15 15 15 19 20 21 22 23 24 2 10 25 26 27 13 13 1 17 18 1 17 18 2 8 2 8 2 7 176.3004 49.0168 -56.6058 64.2688 -59.6934 -175.8569 179.5205 -1.581 -179.5959 0.8134 -171.5977 66.3235 -60.9718 -81.4854 42.6462 171.8229 -161.4723 79.6417 -42.7385 -173.4471 67.2222 -54.6169 179.4502 -1.0041 -60.6226 -179.5166 61.5807 -173.6038 -1.705 62.7152 -172.7982 -53.9443 -108.7429 15.7437 134.5977 2.2185 -178.9243 173.6031 -7.5397 0.255 -179.2967 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|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 466 A 450 A 720 466 1838.8756184584 27 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= 450 RedAO= T EigKep= 1.30D-05 NBF= 450 NBsUse= 450 1.00D-06 EigRej= -1.00D+00 NBFU= 450 Berny optimization. local minimum Step number 16 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00186 0.00601 0.01091 0.01280 0.01331 0.01747 0.01787 0.01926 0.02342 0.02637 0.02938 0.03229 0.04350 0.05597 0.07421 0.08250 0.10196 0.10204 0.10283 0.10725 0.10750 0.10785 0.11330 0.12735 0.13309 0.13904 0.14339 0.15589 0.15852 0.15998 0.16005 0.16010 0.16032 0.16059 0.16237 0.16352 0.19070 0.21663 0.22850 0.23991 0.24529 0.24863 0.24991 0.25102 0.25198 0.25357 0.25905 0.27398 0.30452 0.31002 0.31618 0.34677 0.34732 0.34739 0.34766 0.34853 0.34926 0.35011 0.35147 0.35268 0.35314 0.35491 0.37028 0.41017 0.41230 0.42277 0.44046 0.49638 0.50725 0.52602 0.53543 0.66111 0.72281 0.78230 1.05899 -4.09145747e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 3.99145 3.52760 3.42995 3.32942 3.68465 3.03027 3.05838 2.75116 2.73902 2.50089 2.74770 2.29100 2.61349 2.71916 2.59168 2.42760 2.05281 2.06027 2.05589 2.05983 2.06349 2.05630 2.06374 2.06226 2.06216 2.05458 2.06226 1.77977 1.53323 1.95985 1.76926 1.86559 2.07236 2.01996 1.74589 2.13126 2.13237 2.03457 2.06092 2.06804 2.14561 1.92393 2.00421 1.91098 1.80991 1.89286 1.91995 1.92466 2.18847 1.86188 2.23260 2.05345 2.03705 2.19267 1.84017 1.91969 1.92271 1.92427 1.92128 1.93364 1.84568 1.92686 1.92568 1.92063 1.91804 1.92551 1.91954 1.83102 1.91817 1.93333 1.92658 1.93314 3.04632 0.81634 -1.00379 1.12192 -1.01193 -3.06594 3.13414 -0.02925 -3.12744 0.02105 -2.90093 1.22726 -0.98690 -1.36796 0.82947 3.07834 -3.10981 1.09900 -1.03741 3.11793 1.04097 -1.09198 -3.13194 0.00208 -1.05816 -3.13797 1.06632 -3.02637 -0.02125 1.07838 -3.06120 -0.95493 -1.92026 0.22334 2.32961 0.03535 -3.12877 3.03344 -0.13067 -0.00540 -3.13948 -0.00000 0.00002 0.00001 -0.00000 -0.00004 0.00001 -0.00001 0.00004 0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00004 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 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 -0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -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 -0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00003 0.00006 0.00002 -0.00002 -0.00000 -0.00003 -0.00002 0.00003 0.00003 -0.00001 0.00004 -0.00001 0.00001 -0.00002 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00003 0.00000 0.00002 -0.00002 -0.00005 0.00000 0.00000 0.00002 -0.00004 -0.00002 0.00000 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00004 0.00001 0.00002 0.00003 -0.00002 -0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00003 -0.00001 0.00001 0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00001 -0.00002 -0.00003 -0.00003 -0.00004 -0.00003 0.00000 0.00002 0.00001 0.00001 -0.00005 -0.00033 -0.00035 -0.00038 -0.00040 -0.00041 -0.00038 -0.00053 -0.00053 -0.00054 -0.00034 -0.00033 -0.00034 -0.00011 -0.00004 0.00009 0.00009 0.00010 0.00009 -0.00006 -0.00017 -0.00021 -0.00021 -0.00001 -0.00006 -0.00005 0.00002 0.00002 -0.00014 -0.00014 0.00007 -0.00000 -0.00001 0.00005 0.00003 -0.00000 -0.00009 0.00002 -0.00002 0.00008 0.00001 -0.00002 -0.00002 0.00001 -0.00002 -0.00002 0.00002 0.00004 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00004 -0.00005 -0.00005 0.00005 0.00002 -0.00007 0.00002 0.00004 0.00002 -0.00001 -0.00002 0.00002 0.00003 -0.00004 0.00003 0.00002 0.00004 -0.00007 -0.00001 -0.00000 0.00001 0.00003 -0.00002 -0.00002 -0.00002 -0.00002 -0.00003 0.00001 0.00001 0.00005 -0.00001 -0.00000 -0.00002 0.00000 0.00001 0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00004 0.00000 -0.00002 0.00007 0.00006 0.00015 -0.00012 -0.00011 0.00004 0.00013 -0.00002 -0.00001 -0.00006 0.00004 0.00002 0.00000 0.00012 0.00013 0.00010 -0.00012 -0.00012 -0.00013 0.00012 0.00002 -0.00016 -0.00015 -0.00016 0.00010 0.00001 -0.00011 -0.00014 -0.00019 -0.00002 -0.00004 -0.00010 0.00008 0.00009 -0.00001 -0.00000 -0.00011 -0.00001 0.00002 0.00012 0.00005 -0.00002 -0.00009 -0.00001 -0.00005 0.00011 0.00004 -0.00002 0.00001 0.00001 -0.00001 -0.00004 0.00001 0.00004 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00004 0.00001 0.00002 0.00002 -0.00010 -0.00005 0.00006 0.00004 -0.00011 -0.00000 0.00004 0.00001 -0.00001 -0.00003 0.00003 0.00002 -0.00009 0.00004 0.00004 0.00007 -0.00009 -0.00002 -0.00001 0.00003 0.00003 -0.00002 -0.00001 -0.00003 -0.00001 -0.00005 0.00000 0.00002 0.00006 -0.00001 0.00001 -0.00004 -0.00000 0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00006 -0.00002 -0.00005 0.00003 0.00002 0.00015 -0.00010 -0.00009 0.00005 0.00008 -0.00035 -0.00036 -0.00044 -0.00037 -0.00038 -0.00038 -0.00042 -0.00040 -0.00044 -0.00046 -0.00046 -0.00046 0.00002 -0.00001 -0.00008 -0.00006 -0.00006 0.00019 -0.00005 -0.00028 -0.00035 -0.00040 -0.00003 -0.00010 -0.00015 0.00010 0.00011 -0.00015 -0.00014 -0.00004 -0.00001 3.99148 3.52771 3.43001 3.32940 3.68456 3.03026 3.05833 2.75127 2.73906 2.50087 2.74772 2.29101 2.61348 2.71911 2.59169 2.42764 2.05282 2.06027 2.05589 2.05983 2.06348 2.05629 2.06374 2.06225 2.06216 2.05458 2.06225 1.77973 1.53324 1.95988 1.76927 1.86549 2.07231 2.02001 1.74593 2.13115 2.13237 2.03461 2.06093 2.06802 2.14558 1.92396 2.00423 1.91089 1.80995 1.89290 1.92002 1.92456 2.18845 1.86187 2.23263 2.05348 2.03702 2.19266 1.84014 1.91969 1.92266 1.92427 1.92130 1.93371 1.84566 1.92687 1.92565 1.92063 1.91807 1.92553 1.91953 1.83102 1.91816 1.93332 1.92660 1.93314 3.04626 0.81632 -1.00384 1.12194 -1.01190 -3.06579 3.13404 -0.02934 -3.12739 0.02113 -2.90128 1.22690 -0.98734 -1.36833 0.82909 3.07796 -3.11023 1.09860 -1.03785 3.11747 1.04051 -1.09245 -3.13192 0.00206 -1.05823 -3.13804 1.06626 -3.02618 -0.02129 1.07810 -3.06155 -0.95533 -1.92029 0.22324 2.32946 0.03545 -3.12866 3.03330 -0.13081 -0.00544 -3.13948 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000043 0.000009 0.001391 0.000421 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.045730e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 2 2 3 4 4 5 6 7 7 8 9 9 9 10 11 11 14 14 14 15 15 15 16 16 16 4 11 12 13 4 5 6 14 15 13 16 12 10 11 12 13 17 18 19 20 21 22 23 24 25 26 27 2.1122 1.8667 1.8151 1.7619 1.9498 1.6035 1.6184 1.4559 1.4494 1.3234 1.454 1.2123 1.383 1.4389 1.3715 1.2846 1.0863 1.0902 1.0879 1.09 1.092 1.0881 1.0921 1.0913 1.0912 1.0872 1.0913 -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|-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 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 4 12 1 1 1 3 3 5 4 4 13 10 10 11 9 1 1 1 9 9 17 2 2 8 2 2 7 5 5 5 19 19 20 6 6 6 22 22 23 7 7 7 25 25 26 1 2 4 4 4 4 4 4 5 6 7 9 9 9 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 11 13 3 5 6 5 6 6 14 15 16 11 12 12 13 9 17 18 17 18 18 8 9 9 7 10 10 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 101.9732 87.8477 112.2914 101.3709 106.8902 118.7373 115.735 100.0319 122.1123 122.1757 116.5722 118.0822 118.4899 122.9344 110.2331 114.8328 109.4909 103.6999 108.453 110.0053 110.2746 125.3901 106.6777 127.9188 117.6538 116.7142 125.6307 105.4338 109.9902 110.1634 110.2526 110.0813 110.7897 105.7495 110.401 110.3335 110.044 109.8958 110.3235 109.9815 104.91 109.9028 110.7715 110.3847 110.7607 -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|-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 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 11 11 11 4 4 4 13 13 12 12 1 3 6 1 3 5 4 4 4 4 4 4 16 16 13 13 13 11 12 10 10 10 12 12 12 10 10 11 11 9 1 1 1 1 1 1 2 2 2 2 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 10 4 4 4 11 11 11 12 12 13 13 5 5 5 6 6 6 14 14 14 15 15 15 13 13 16 16 16 10 10 11 11 11 11 11 11 12 12 12 12 13 3 5 6 9 17 18 8 9 7 10 14 14 14 15 15 15 19 20 21 22 23 24 2 10 25 26 27 13 13 1 17 18 1 17 18 2 8 2 8 2 174.5415 46.7728 -57.5129 64.2812 -57.9791 -175.6653 179.573 -1.6758 -179.189 1.2061 -166.211 70.3168 -56.5453 -78.3785 47.5252 176.3758 -178.179 62.968 -59.4393 178.6445 59.6431 -62.5661 -179.4468 0.1189 -60.6281 -179.7927 61.0954 -173.3984 -1.2173 61.7867 -175.3939 -54.7137 -110.0229 12.7965 133.4767 2.0255 -179.2651 173.8035 -7.487 -0.3094 -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|-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 -0.0342476459 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 0 0 0 0 0 0 0 0 0 0 0 0 291.24396099999996 AuxInfo=1/0/N:11;12;13;14;15;16;9;10;5;6;7;8;4;1;2;3;17;18;19;20;21;22;23;24;25;26;27/rA:27nS0S0S0P0O0O0O0O0N0N0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0855,-.008,-1.9044;-2.703,-.2161,1.3027;3.6566,.7113,.0182;1.9814,-.2261,-.0434;1.9862,-1.8094,.1486;.9007,.2079,1.0618;-3.3313,2.0426,.1318;-1.1733,-2.3245,.7189;-1.3616,-.6086,-.8124;-1.9267,.6158,-1.0037;-.4169,-1.0585,-1.7834;-1.5954,-1.254,.3619;-2.6414,.9378,-.0002;2.3652,-2.3912,1.4046;.683,1.5837,1.3802;-3.2563,2.9822,-.9463;-.1461,-2.0894,-1.5777;-.8579,-1.0138,-2.7791;2.6119,-3.4302,1.2044;1.5418,-2.3469,2.1156;3.2406,-1.8964,1.8279;.0009,1.607,2.2267;.2363,2.119,.5407;1.6155,2.0745,1.6613;-2.2313,3.3216,-1.0999;-3.8782,3.8216,-.65;-3.6404,2.5486,-1.87; 0.000000 4.968033 0.000000 3.290042 6.554008 0.000000 2.076964 4.874003 1.920627 0.000000 2.875975 5.085162 3.026744 1.594864 0.000000 2.979744 3.636608 2.989538 1.605486 2.466085 0.000000 5.278191 2.620646 7.114562 5.779569 6.566151 4.705477 0.000000 4.165305 2.669440 5.747588 3.864743 3.251577 3.291221 4.906457 0.000000 2.746131 2.535155 5.254900 3.451545 3.684112 3.049114 3.435194 2.307455 0.000000 3.205241 2.571768 5.676860 4.111499 4.745502 3.525165 2.301784 3.489955 1.362017 0.000000 1.837243 3.931889 4.792889 3.077801 3.173599 3.381605 4.666754 2.904549 1.427452 2.385471 0.000000 3.725011 1.785780 5.618225 3.743608 3.630692 2.976228 3.732813 1.204830 1.360148 2.338876 2.455466 0.000000 4.290645 1.741513 6.302080 4.767252 5.383604 3.769218 1.309276 3.648906 2.165361 1.273314 3.480351 2.455366 0.000000 4.273964 5.516208 3.635274 2.632746 1.435122 3.002962 7.330069 3.604964 4.688432 5.767341 4.436217 4.250585 6.174269 0.000000 3.672036 3.835420 3.385039 2.643429 3.837682 1.428791 4.228976 4.376822 3.713981 3.664731 4.266071 3.778959 3.657079 4.316258 0.000000 5.358200 3.948831 7.340002 6.208254 7.186223 5.386071 1.432000 5.939062 4.062271 2.714999 5.008992 4.734443 2.335138 8.124142 4.783980 0.000000 2.440456 4.282914 4.985082 3.217474 2.757713 3.652409 5.490144 2.526763 2.062948 3.289068 1.085594 2.561296 4.228290 3.910423 4.788282 5.982759 0.000000 2.356563 4.549853 5.584017 4.020725 4.158504 4.397417 4.892068 3.748735 2.070177 2.636218 1.089819 3.235264 3.835496 5.457898 5.140079 5.007922 1.762684 0.000000 4.868913 6.211934 4.432916 3.495799 2.033047 4.022995 8.150121 3.973149 5.274183 6.468719 4.870947 4.811176 6.937366 1.086481 5.374985 8.954339 4.140531 5.809186 0.000000 4.673214 4.818697 4.268945 3.058084 2.086912 2.837024 6.852108 3.053379 4.474838 5.526108 4.549623 3.756663 5.724066 1.088790 4.089959 7.797209 4.068811 5.611892 1.774467 0.000000 4.705390 6.198870 3.201282 2.806591 2.097874 3.238863 7.847515 4.571174 5.459791 6.405460 5.207828 5.094053 6.780289 1.091011 4.341973 8.585265 4.806725 6.229029 1.771042 1.780883 0.000000 4.566241 3.389530 4.363976 3.526495 4.464500 2.030839 3.960078 4.371372 4.000166 3.890186 4.833296 3.769795 3.519754 4.717211 1.087379 4.750578 5.306447 5.715217 5.765101 4.245075 4.788438 0.000000 3.350183 3.830526 3.735392 2.980955 4.318312 2.089264 3.591832 4.665063 3.438579 3.053439 3.990584 3.842409 3.157361 5.061646 1.091228 3.892900 4.726971 4.693872 6.072672 4.912087 5.177445 1.777618 0.000000 4.163147 4.901542 2.953714 2.886635 4.184521 2.086723 5.177989 5.293042 4.709661 4.666590 5.080602 4.803892 4.708887 4.535490 1.090623 5.599776 5.561656 5.947418 5.612807 4.445305 4.293839 1.773448 1.777561 0.000000 4.768032 4.302371 6.536922 5.607994 6.758166 4.917051 2.088756 6.025379 4.035533 2.724602 4.789983 4.845287 2.657067 7.748324 4.202923 1.090591 5.818507 4.847767 8.622825 7.530453 8.108106 4.357605 3.197994 4.896660 0.000000 6.393523 4.636523 8.178874 7.147537 8.169255 6.231137 2.018663 6.853060 5.097704 3.769714 6.089332 5.656529 3.204440 9.044377 5.471270 1.085846 7.051880 6.085684 9.907010 8.664629 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AuxInfo=1/0/N:11;12;13;14;15;16;9;10;5;6;7;8;4;1;2;3;17;18;19;20;21;22;23;24;25;26;27/rA:27nS0S0S0P0O0O0O0O0N0N0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1311,.016,-1.9715;-2.6546,-.2744,1.3719;3.7814,.7223,-.0058;2.0564,-.1833,-.0833;2.0099,-1.7726,.1254;.97,.2784,1.0238;-3.3382,2.0052,.2074;-1.0695,-2.3697,.7312;-1.3182,-.6352,-.7933;-1.9237,.5951,-.9731;-.3716,-1.0755,-1.7835;-1.5221,-1.298,.39;-2.6289,.898,.0571;2.2676,-2.3912,1.4178;.6896,1.6743,1.2949;-3.3101,2.9506,-.8969;-.0574,-2.085,-1.534;-.8302,-1.0561,-2.7725;2.199,-3.4631,1.2445;1.5131,-2.0765,2.1387;3.2692,-2.1312,1.7665;-.0882,1.6771,2.0558;.3314,2.173,.3917;1.5826,2.1736,1.6748;-2.2879,3.2907,-1.0708;-3.9414,3.7752,-.5753;-3.7133,2.4828,-1.7967; 0.000000 5.059044 0.000000 3.374544 6.656837 0.000000 2.112186 4.931449 1.949833 0.000000 2.892792 5.055206 3.062641 1.603548 0.000000 3.011142 3.682910 3.026809 1.618423 2.468768 0.000000 5.355250 2.649516 7.237412 5.828849 6.548239 4.712578 0.000000 4.223588 2.704248 5.799567 3.900634 3.194711 3.355162 4.955846 0.000000 2.794866 2.569844 5.335670 3.477973 3.635055 3.061407 3.471780 2.322557 0.000000 3.265547 2.605635 5.787942 4.151961 4.720745 3.530034 2.320027 3.524813 1.383001 0.000000 1.866723 3.976233 4.862111 3.095467 3.130709 3.393218 4.717494 2.913061 1.438917 2.420069 0.000000 3.787145 1.815053 5.689083 3.777860 3.573521 3.016133 3.773901 1.212346 1.371460 2.367084 2.469250 0.000000 4.362400 1.761854 6.413052 4.810518 5.353021 3.777613 1.323414 3.682938 2.189028 1.284633 3.518226 2.481601 0.000000 4.309758 5.358265 3.743272 2.678218 1.455852 2.994316 7.226237 3.407110 4.564071 5.674667 4.352616 4.075997 6.053667 0.000000 3.689784 3.871316 3.486766 2.686723 3.871930 1.449428 4.185105 4.445932 3.704843 3.624592 4.261966 3.813844 3.625928 4.362824 0.000000 5.430536 3.997264 7.486640 6.267610 7.187171 5.399000 1.454022 5.998023 4.103216 2.734249 5.062615 4.785761 2.363717 8.062530 4.736113 0.000000 2.453142 4.297396 4.995280 3.192013 2.669239 3.630875 5.524954 2.497313 2.059141 3.313694 1.086303 2.542881 4.247626 3.769969 4.763721 6.028492 0.000000 2.374301 4.595145 5.664286 4.040490 4.120274 4.408296 4.953908 3.749458 2.081465 2.675854 1.090246 3.246254 3.880771 5.379323 5.129176 5.071625 1.785912 0.000000 4.856674 5.808648 4.645934 3.541233 2.036200 3.944304 7.850934 3.484523 4.951760 6.195405 4.634384 4.389096 6.613435 1.087931 5.354795 8.721861 3.835429 5.577201 0.000000 4.628014 4.604876 4.192496 2.969278 2.095861 2.661424 6.627572 2.955855 4.323229 5.350925 4.465229 3.588427 5.507921 1.090015 3.931760 7.599346 3.994440 5.536414 1.786819 0.000000 4.811975 6.220495 3.397914 2.947390 2.099481 3.412374 7.949729 4.466903 5.462146 6.473376 5.193544 5.054296 6.847360 1.091954 4.621603 8.729631 4.686345 6.209907 1.786546 1.795947 0.000000 4.523871 3.295768 4.487318 3.554762 4.475296 2.034969 3.753203 4.369614 3.870000 3.703210 4.732591 3.698932 3.325201 4.744274 1.088145 4.552076 5.200056 5.597596 5.684223 4.081664 5.085188 0.000000 3.298081 3.983344 3.763669 2.958649 4.296012 2.096916 3.678078 4.765937 3.465826 3.072152 3.972276 3.934941 3.240567 5.063029 1.092086 3.940341 4.689383 4.667866 5.998395 4.744107 5.389551 1.786423 0.000000 4.260853 4.902828 3.125030 2.978365 4.260925 2.095484 5.137613 5.344652 4.732372 4.668669 5.131798 4.831338 4.688327 4.623136 1.091302 5.581726 5.578651 6.002534 5.686616 4.275892 4.624403 1.784161 1.792055 0.000000 4.819167 4.337192 6.675924 5.649501 6.748191 4.906649 2.095090 6.063938 4.053397 2.721800 4.821164 4.876089 2.667046 7.696120 4.132141 1.091248 5.838437 4.890339 8.432437 7.318130 8.266139 4.149478 3.201425 4.875080 0.000000 6.466196 4.674143 8.323924 7.203218 8.166213 6.237564 2.027258 6.907606 5.136246 3.787170 6.142722 5.702872 3.225067 8.974995 5.418300 1.087235 7.095554 6.152201 9.664865 8.447522 9.610623 5.115913 4.664730 6.175956 1.792882 0.000000 5.439127 4.331728 7.904341 6.582858 7.386337 5.894779 2.094150 6.076779 4.057813 2.728496 4.881498 4.886499 2.669120 8.358336 5.440364 1.091299 5.856602 4.667872 8.919552 7.974387 9.096277 5.350967 4.609283 6.339812 1.792030 1.792808 0.000000 C6H11N2O4PS3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 291.24396099999996 AuxInfo=1/0/N:11;12;13;14;15;16;9;10;5;6;7;8;4;1;2;3;17;18;19;20;21;22;23;24;25;26;27/rA:27nS0S0S0P0O0O0O0O0N0N0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0718,-1.0314,1.6959;-2.5055,1.3943,-.9333;3.4637,-1.5366,-.6303;2.0239,-.3507,-.0624;2.3819,1.1605,.3368;.8597,-.0855,-1.1549;-3.748,-.9269,-.6359;-.4439,2.65,.2856;-1.1288,.5765,1.0766;-2.0266,-.4495,.8445;-.1049,.3696,2.0663;-1.1542,1.6683,.247;-2.7821,-.1614,-.1538;2.7923,2.1459,-.6532;.236,-1.164,-1.8955;-3.964,-2.1999,.0327;.4554,1.2933,2.1796;-.5568,.083,3.0162;2.9967,3.0542,-.0902;1.9852,2.3171,-1.3655;3.6966,1.8108,-1.1654;-.5146,-.6932,-2.5272;-.2398,-1.8701,-1.2116;.9747,-1.6756,-2.5148;-3.0618,-2.8107,-.028;-4.7824,-2.6658,-.5106;-4.2387,-2.0301,1.0751; 0.5861060 0.2591753 0.2332972 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= 464 464 464 464 464 MxSgAt= 27 MxSgA2= 27. 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= 450 RedAO= T EigKep= 1.44D-05 NBF= 450 NBsUse= 450 1.00D-06 EigRej= -1.00D+00 NBFU= 450 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= 464 463 463 464 464 MxSgAt= 27 MxSgA2= 27. 1 -2.29112132e+00 -5.11663045e-01 -1.47807554e-01 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 16 16 16 15 8 8 8 8 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.003174352 0.004762099 -0.011829482 -0.007539906 -0.000593102 0.013908078 0.015185423 0.007226938 0.001315310 -0.002131657 -0.002881290 -0.003565481 -0.002623843 -0.002087706 -0.004242790 -0.002996327 -0.006116762 0.004080712 -0.007166051 0.007345449 0.006832630 0.006683383 -0.015035362 0.004036337 0.002843817 -0.006388931 -0.003799978 0.000847666 0.009492389 -0.013771359 -0.000752958 -0.007458799 -0.005432258 -0.001866656 0.002529210 0.000439644 -0.001304847 -0.002176341 0.004998673 0.003288092 -0.007112918 0.010155212 -0.003355074 0.012186856 0.004859397 -0.000601419 0.009553060 -0.008433902 0.000631941 -0.000375042 0.002773756 -0.000327973 0.001374332 -0.000853652 -0.000044788 -0.001532698 -0.001524762 -0.002670676 0.001409401 -0.000377315 0.001320842 0.001283127 -0.000744633 -0.000952281 -0.001369388 0.000534855 -0.000811002 -0.000944511 -0.001942322 0.001061887 -0.000510556 0.000644202 0.001685625 -0.001036624 0.000855407 -0.001168313 0.000557972 0.001470212 -0.000409256 -0.002100804 -0.000386493 0.015185423 0.005327200 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2181.95722418825 -2181.95722591754 -0.000001729294 -2181.95722591479 0.000000002755 -2181.95722594024 -0.000000025451 -2181.95722594060 -0.000000000358 -2181.95722594090 -0.000000000299 -2181.95722594100 -0.000000000100 -2181.95722594096 0.000000000041 -2181.95722594 8 2.177322604641e+03 -8.811159024945e+03 2.628945678725e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415134522 LenY= 1414916900 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) PT41969.400S 2024-09-17T02:31:15.000 Mulliken charges: 1 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 S S S P O O O O N N C C C C C C H H H H H H H H H H H 0.320239 0.151907 -0.318575 -0.260486 -0.064211 -0.140143 -0.101900 -0.366686 0.593569 -0.379577 -0.575784 -0.177737 0.035134 -0.374661 -0.330694 -0.268050 0.282041 0.243801 0.188365 0.190348 0.197790 0.191435 0.200658 0.207288 0.184379 0.189101 0.182450 -0.00000 -88.89977 -88.87170 -88.81858 -77.19927 -19.19402 -19.16813 -19.16679 -19.13125 -14.41393 -14.36494 -10.32716 -10.31598 -10.25933 -10.22976 -10.22741 -10.22518 -7.98659 -7.95834 -7.90641 -6.68140 -5.94954 -5.94656 -5.94131 -5.92214 -5.91833 -5.91221 -5.87077 -5.86321 -5.86284 -4.84367 -4.84304 -4.84150 -1.12278 -1.09370 -1.08847 -1.04672 -1.04517 -0.88947 -0.82114 -0.80280 -0.76191 -0.73368 -0.71116 -0.70611 -0.68204 -0.65099 -0.58675 -0.57120 -0.53914 -0.52950 -0.52528 -0.51514 -0.49228 -0.48688 -0.48087 -0.47111 -0.46505 -0.45001 -0.44698 -0.44490 -0.43808 -0.42544 -0.40554 -0.39930 -0.38194 -0.38036 -0.35943 -0.35633 -0.34370 -0.33917 -0.32896 -0.31497 -0.30231 -0.29972 -0.28214 -0.26099 -0.25249 -0.24726 -0.03259 -0.02560 -0.01817 -0.01452 -0.00066 0.00336 0.01065 0.01174 0.01649 0.02827 0.03027 0.03415 0.03734 0.04104 0.04543 0.05102 0.05229 0.05803 0.06280 0.06894 0.06935 0.07268 0.07700 0.08096 0.08868 0.09114 0.09353 0.09963 0.10147 0.10408 0.10687 0.11105 0.11352 0.11896 0.12135 0.12721 0.12983 0.13671 0.14027 0.14115 0.14658 0.15014 0.15357 0.15975 0.16158 0.16899 0.17218 0.17639 0.17784 0.17927 0.18427 0.19156 0.19529 0.19917 0.20344 0.20805 0.21187 0.21729 0.22376 0.22910 0.23104 0.23575 0.23815 0.24464 0.25195 0.25839 0.26656 0.26811 0.27356 0.27460 0.27943 0.28559 0.28875 0.29092 0.29656 0.29731 0.30289 0.30941 0.31377 0.31543 0.32209 0.32696 0.32901 0.34010 0.34074 0.34594 0.34780 0.35362 0.35955 0.36582 0.36676 0.37249 0.37535 0.38582 0.38837 0.39259 0.39724 0.40947 0.41921 0.42360 0.44043 0.44743 0.45728 0.46471 0.46640 0.47945 0.49221 0.51363 0.51597 0.53095 0.53579 0.55214 0.56140 0.56480 0.57613 0.57843 0.58815 0.60300 0.62122 0.62983 0.63527 0.64037 0.65292 0.65811 0.66527 0.66791 0.68106 0.69844 0.70114 0.70177 0.71453 0.72490 0.72994 0.73528 0.74569 0.75051 0.76097 0.77422 0.78850 0.80859 0.81773 0.82678 0.83041 0.83392 0.83979 0.85165 0.85842 0.86521 0.87434 0.87718 0.88696 0.90212 0.90483 0.92595 0.93057 0.95050 0.95615 0.97741 0.98001 0.98645 0.99515 1.00991 1.01779 1.02910 1.03918 1.06110 1.07293 1.08207 1.09071 1.10842 1.11478 1.12038 1.13125 1.14179 1.15670 1.17272 1.19757 1.21134 1.22021 1.24388 1.25290 1.26164 1.26796 1.27841 1.29153 1.29659 1.31272 1.33947 1.35034 1.37308 1.39482 1.40684 1.41496 1.43036 1.45265 1.45644 1.47398 1.48001 1.50193 1.54217 1.54728 1.56623 1.57049 1.57896 1.58983 1.59569 1.60217 1.60704 1.61971 1.62968 1.64815 1.65902 1.66380 1.67626 1.68602 1.70095 1.70262 1.71628 1.72362 1.73706 1.74572 1.75218 1.76148 1.77104 1.78222 1.78707 1.80606 1.82219 1.82425 1.83866 1.86056 1.87335 1.88888 1.90963 1.91154 1.93388 1.94332 1.96495 1.98178 1.99983 2.01864 2.03002 2.05603 2.05722 2.07777 2.10977 2.12502 2.13743 2.16786 2.17356 2.19044 2.19696 2.20820 2.29020 2.33052 2.38214 2.42811 2.44650 2.45513 2.46888 2.47876 2.49850 2.50062 2.50674 2.51434 2.52677 2.52936 2.53293 2.54171 2.57614 2.60802 2.61548 2.62865 2.66053 2.68584 2.71069 2.72586 2.77392 2.78786 2.79128 2.80475 2.81019 2.82969 2.86125 2.87320 2.89564 2.91420 2.92986 2.95773 2.96578 2.98458 3.02024 3.02281 3.03436 3.06189 3.07128 3.09625 3.11475 3.13205 3.17280 3.18798 3.21286 3.27825 3.31443 3.34996 3.36362 3.40610 3.48081 3.49695 3.61363 3.76092 3.77511 3.79094 3.79346 3.80652 3.81213 3.81765 3.87515 3.89840 3.96709 3.98643 4.00454 4.01494 4.05168 4.15513 4.51976 4.85401 5.00045 5.05999 5.07634 5.08691 5.10901 5.15548 5.16722 5.22852 5.38682 5.45570 5.49322 5.69162 5.83291 7.14307 7.91505 7.95184 7.97293 13.93442 13.95652 14.01447 17.30107 17.34578 17.35028 17.35698 17.43667 17.44969 17.45896 17.49279 17.50259 23.81227 23.84137 23.84771 23.90026 23.91420 23.93470 35.48589 35.56575 49.88603 49.89790 49.90491 50.01873 163.26777 189.10395 189.12520 189.16425 1-A. Mulliken charges: 1 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 S S S P O O O O N N C C C C C C H H H H H H H H H H H 0.299893 0.143892 -0.291440 -0.257065 -0.083162 -0.162367 -0.111785 -0.356713 0.605997 -0.379853 -0.570725 -0.179833 0.016601 -0.375203 -0.306574 -0.264262 0.282350 0.243461 0.189642 0.194027 0.197915 0.191980 0.198515 0.209855 0.187314 0.192352 0.185187 -0.00000 -2.48887671e+00 -4.95690995e-01 -1.32694601e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.3261 -1.2599 -0.3373 6.4591 -126.0860 -126.2866 -115.7860 22.2003 -3.7796 1.0958 -3.3665 -3.5671 6.9335 22.2003 -3.7796 1.0958 -110.2720 -18.2144 8.1068 -26.1221 9.5170 0.9106 -12.7528 7.9665 -13.5587 -6.1954 -4181.0002 -1559.7554 -905.1271 361.2792 -41.2978 192.9869 -5.9418 -7.3380 22.8370 -823.4699 -887.3690 -407.4551 -27.9632 -1.0538 22.4244 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -2181.9572259 4.901E-9 1.591E-5 -9.4140014,5.9090082,3.5049932,-11.9794889,9.4149227,0.9285981 C01 [X(C6H11N2O4P1S3)] -2.278726 1.1223291 -0.0748982 0.000007712 0.000006507 -0.000004333 -0.000001260 0.000008984 0.000013074 -0.000034121 -0.000032408 -0.000022738 0.000028363 0.000025964 0.000009977 -0.000008480 -0.000002021 -0.000042159 0.000011084 -0.000009719 -0.000025746 0.000020434 0.000004477 -0.000006336 0.000002448 -0.000015613 0.000014709 -0.000005394 0.000009972 -0.000022560 0.000019690 -0.000016712 -0.000013534 -0.000037047 0.000009421 0.000023411 0.000004445 0.000004768 0.000005360 -0.000034836 0.000025281 0.000051132 0.000016692 -0.000006930 0.000038755 0.000005895 0.000013074 -0.000001132 -0.000005205 -0.000002958 0.000015089 -0.000004975 -0.000008128 -0.000003831 -0.000014175 -0.000017742 0.000001808 -0.000001082 -0.000004525 -0.000006438 0.000001431 0.000000001 -0.000007444 0.000003571 -0.000004015 -0.000017561 0.000009701 0.000002521 -0.000004483 0.000004016 -0.000000443 -0.000008137 0.000011030 -0.000003278 -0.000010104 0.000002431 0.000003879 0.000004206 0.000001883 0.000007420 0.000009511 -0.000004252 0.000002223 0.000009506 291.24396099999996 AuxInfo=1/0/N:11;12;13;14;15;16;9;10;5;6;7;8;4;1;2;3;17;18;19;20;21;22;23;24;25;26;27/rA:27nS0S0S0P0O0O0O0O0N0N0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1311,.016,-1.9715;-2.6546,-.2744,1.3719;3.7814,.7223,-.0058;2.0564,-.1833,-.0833;2.0099,-1.7726,.1254;.97,.2784,1.0238;-3.3382,2.0052,.2074;-1.0695,-2.3697,.7312;-1.3182,-.6352,-.7933;-1.9237,.5951,-.9731;-.3716,-1.0755,-1.7835;-1.5221,-1.298,.39;-2.6289,.898,.0571;2.2676,-2.3912,1.4178;.6896,1.6743,1.2949;-3.3101,2.9506,-.8969;-.0574,-2.085,-1.534;-.8302,-1.0561,-2.7725;2.199,-3.4631,1.2445;1.5131,-2.0765,2.1387;3.2692,-2.1312,1.7665;-.0882,1.6771,2.0558;.3314,2.173,.3917;1.5826,2.1736,1.6748;-2.2879,3.2907,-1.0708;-3.9414,3.7752,-.5753;-3.7133,2.4828,-1.7967; Gaussian 16 GINC-HAMILTON26 ALCAMI Optimization Methidathion CONF22 octanol EM64L-G16RevC.01 75 C1[X(C6H11N2O4PS3)] 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 0 0 0 0 0 0 0 0 0 0 0 0 291.24396099999996 AuxInfo=1/0/N:11;12;13;14;15;16;9;10;5;6;7;8;4;1;2;3;17;18;19;20;21;22;23;24;25;26;27/rA:27nS0S0S0P0O0O0O0O0N0N0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1311,.016,-1.9715;-2.6546,-.2744,1.3719;3.7814,.7223,-.0058;2.0564,-.1833,-.0833;2.0099,-1.7726,.1254;.97,.2784,1.0238;-3.3382,2.0052,.2074;-1.0695,-2.3697,.7312;-1.3182,-.6352,-.7933;-1.9237,.5951,-.9731;-.3716,-1.0755,-1.7835;-1.5221,-1.298,.39;-2.6289,.898,.0571;2.2676,-2.3912,1.4178;.6896,1.6743,1.2949;-3.3101,2.9506,-.8969;-.0574,-2.085,-1.534;-.8302,-1.0561,-2.7725;2.199,-3.4631,1.2445;1.5131,-2.0765,2.1387;3.2692,-2.1312,1.7665;-.0882,1.6771,2.0558;.3314,2.173,.3917;1.5826,2.1736,1.6748;-2.2879,3.2907,-1.0708;-3.9414,3.7752,-.5753;-3.7133,2.4828,-1.7967; Optimization Methidathion CONF22 octanol Redundant internal coordinates found in file. (old form). 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 32 32 32 31 16 16 16 16 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 1 0 0 0 0 2 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 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 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 2 2 3 4 4 5 6 7 7 8 9 9 9 10 11 11 14 14 14 15 15 15 16 16 16 4 11 12 13 4 5 6 14 15 13 16 12 10 11 12 13 17 18 19 20 21 22 23 24 25 26 27 2.1122 1.8667 1.8151 1.7619 1.9498 1.6035 1.6184 1.4559 1.4494 1.3234 1.454 1.2123 1.383 1.4389 1.3715 1.2846 1.0863 1.0902 1.0879 1.09 1.092 1.0881 1.0921 1.0913 1.0912 1.0872 1.0913 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|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 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 4 12 1 1 1 3 3 5 4 4 13 10 10 11 9 1 1 1 9 9 17 2 2 8 2 2 7 5 5 5 19 19 20 6 6 6 22 22 23 7 7 7 25 25 26 1 2 4 4 4 4 4 4 5 6 7 9 9 9 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 11 13 3 5 6 5 6 6 14 15 16 11 12 12 13 9 17 18 17 18 18 8 9 9 7 10 10 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 101.9732 87.8477 112.2914 101.3709 106.8902 118.7373 115.735 100.0319 122.1123 122.1757 116.5722 118.0822 118.4899 122.9344 110.2331 114.8328 109.4909 103.6999 108.453 110.0053 110.2746 125.3901 106.6777 127.9188 117.6538 116.7142 125.6307 105.4338 109.9902 110.1634 110.2526 110.0813 110.7897 105.7495 110.401 110.3335 110.044 109.8958 110.3235 109.9815 104.91 109.9028 110.7715 110.3847 110.7607 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|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 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 11 11 11 4 4 4 13 13 12 12 1 3 6 1 3 5 4 4 4 4 4 4 16 16 13 13 13 11 12 10 10 10 12 12 12 10 10 11 11 9 9 1 1 1 1 1 1 2 2 2 2 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 10 10 4 4 4 11 11 11 12 12 13 13 5 5 5 6 6 6 14 14 14 15 15 15 13 13 16 16 16 10 10 11 11 11 11 11 11 12 12 12 12 13 13 3 5 6 9 17 18 8 9 7 10 14 14 14 15 15 15 19 20 21 22 23 24 2 10 25 26 27 13 13 1 17 18 1 17 18 2 8 2 8 2 7 174.5415 46.7728 -57.5129 64.2812 -57.9791 -175.6653 179.573 -1.6758 -179.189 1.2061 -166.211 70.3168 -56.5453 -78.3785 47.5252 176.3758 -178.179 62.968 -59.4393 178.6445 59.6431 -62.5661 -179.4468 0.1189 -60.6281 -179.7927 61.0954 -173.3984 -1.2173 61.7867 -175.3939 -54.7137 -110.0229 12.7965 133.4767 2.0255 -179.2651 173.8035 -7.487 -0.3094 -179.8788 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|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. 0.00136 0.00195 0.00497 0.00544 0.00602 0.00673 0.00773 0.01268 0.01783 0.01982 0.03214 0.03794 0.03969 0.05051 0.05616 0.07379 0.08291 0.08314 0.08321 0.08345 0.08370 0.08398 0.08820 0.10108 0.10707 0.10962 0.12083 0.12162 0.12675 0.12683 0.13750 0.13796 0.14050 0.14900 0.16115 0.17013 0.17617 0.18664 0.18738 0.18748 0.18782 0.18807 0.19084 0.19322 0.20140 0.21502 0.22463 0.23774 0.25670 0.26284 0.26998 0.29207 0.30466 0.31784 0.32539 0.33676 0.33748 0.33873 0.33923 0.34246 0.34429 0.34537 0.34667 0.34957 0.35436 0.35580 0.35953 0.36403 0.37593 0.39501 0.40956 0.49087 0.62447 0.68253 0.78876 Angle between quadratic step and forces= 78.16 degrees. 1 2 0.00105771 0.00000089 0.00000086 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 3.99145 3.52760 3.42995 3.32942 3.68465 3.03027 3.05838 2.75116 2.73902 2.50089 2.74770 2.29100 2.61349 2.71916 2.59168 2.42760 2.05281 2.06027 2.05589 2.05983 2.06349 2.05630 2.06374 2.06226 2.06216 2.05458 2.06226 1.77977 1.53323 1.95985 1.76926 1.86559 2.07236 2.01996 1.74589 2.13126 2.13237 2.03457 2.06092 2.06804 2.14561 1.92393 2.00421 1.91098 1.80991 1.89286 1.91995 1.92466 2.18847 1.86188 2.23260 2.05345 2.03705 2.19267 1.84017 1.91969 1.92271 1.92427 1.92128 1.93364 1.84568 1.92686 1.92568 1.92063 1.91804 1.92551 1.91954 1.83102 1.91817 1.93333 1.92658 1.93314 3.04632 0.81634 -1.00379 1.12192 -1.01193 -3.06594 3.13414 -0.02925 -3.12744 0.02105 -2.90093 1.22726 -0.98690 -1.36796 0.82947 3.07834 -3.10981 1.09900 -1.03741 3.11793 1.04097 -1.09198 -3.13194 0.00208 -1.05816 -3.13797 1.06632 -3.02637 -0.02125 1.07838 -3.06120 -0.95493 -1.92026 0.22334 2.32961 0.03535 -3.12877 3.03344 -0.13067 -0.00540 -3.13948 -0.00000 0.00002 0.00001 -0.00000 -0.00004 0.00001 -0.00001 0.00004 0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00004 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 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 -0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -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 -0.00001 0.00000 -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 0.00000 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 0.00001 0.00014 0.00006 -0.00001 -0.00017 0.00005 -0.00004 0.00017 0.00005 -0.00004 -0.00004 0.00001 -0.00003 -0.00005 0.00004 0.00007 0.00001 0.00001 0.00000 -0.00000 -0.00002 0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00004 0.00001 0.00005 0.00002 -0.00016 -0.00007 0.00010 0.00003 -0.00021 -0.00002 0.00007 0.00004 -0.00001 -0.00006 0.00003 0.00006 -0.00010 0.00004 0.00003 0.00009 -0.00012 -0.00003 -0.00001 0.00004 0.00006 -0.00003 -0.00004 -0.00004 -0.00005 -0.00005 0.00002 0.00002 0.00009 -0.00001 0.00006 -0.00008 -0.00002 0.00002 0.00003 -0.00000 0.00001 0.00001 -0.00002 0.00000 -0.00000 -0.00011 -0.00006 -0.00006 -0.00030 -0.00030 -0.00013 -0.00007 -0.00014 0.00010 0.00007 -0.00042 -0.00046 -0.00057 -0.00045 -0.00044 -0.00044 0.00015 0.00018 0.00013 -0.00185 -0.00185 -0.00187 0.00025 0.00029 -0.00033 -0.00031 -0.00032 0.00013 -0.00015 -0.00048 -0.00055 -0.00063 -0.00019 -0.00026 -0.00034 0.00019 0.00013 -0.00009 -0.00016 0.00002 -0.00001 0.00001 0.00014 0.00006 -0.00001 -0.00017 0.00005 -0.00004 0.00017 0.00005 -0.00004 -0.00004 0.00001 -0.00003 -0.00005 0.00004 0.00007 0.00001 0.00001 0.00000 -0.00000 -0.00002 0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00004 0.00001 0.00005 0.00002 -0.00016 -0.00007 0.00010 0.00003 -0.00021 -0.00002 0.00007 0.00004 -0.00001 -0.00006 0.00003 0.00006 -0.00010 0.00004 0.00003 0.00009 -0.00012 -0.00003 -0.00001 0.00004 0.00006 -0.00003 -0.00004 -0.00004 -0.00005 -0.00005 0.00002 0.00002 0.00009 -0.00001 0.00006 -0.00008 -0.00002 0.00002 0.00003 -0.00000 0.00001 0.00001 -0.00002 0.00000 -0.00000 -0.00011 -0.00006 -0.00006 -0.00030 -0.00030 -0.00013 -0.00007 -0.00014 0.00010 0.00007 -0.00042 -0.00046 -0.00057 -0.00045 -0.00044 -0.00044 0.00015 0.00018 0.00013 -0.00185 -0.00185 -0.00187 0.00025 0.00029 -0.00033 -0.00031 -0.00032 0.00013 -0.00015 -0.00048 -0.00055 -0.00063 -0.00019 -0.00026 -0.00034 0.00019 0.00013 -0.00009 -0.00016 0.00002 -0.00001 3.99146 3.52773 3.43001 3.32941 3.68448 3.03031 3.05834 2.75133 2.73907 2.50085 2.74767 2.29102 2.61346 2.71911 2.59172 2.42767 2.05283 2.06028 2.05590 2.05983 2.06348 2.05630 2.06374 2.06225 2.06217 2.05459 2.06226 1.77973 1.53324 1.95990 1.76928 1.86543 2.07229 2.02006 1.74591 2.13106 2.13235 2.03463 2.06096 2.06803 2.14555 1.92396 2.00427 1.91088 1.80994 1.89289 1.92005 1.92453 2.18844 1.86187 2.23264 2.05351 2.03702 2.19263 1.84012 1.91964 1.92266 1.92429 1.92130 1.93374 1.84567 1.92692 1.92560 1.92061 1.91807 1.92554 1.91954 1.83103 1.91818 1.93331 1.92658 1.93313 3.04622 0.81628 -1.00385 1.12162 -1.01222 -3.06606 3.13407 -0.02939 -3.12734 0.02112 -2.90135 1.22680 -0.98747 -1.36841 0.82903 3.07789 -3.10966 1.09917 -1.03728 3.11609 1.03912 -1.09385 -3.13168 0.00236 -1.05849 -3.13829 1.06600 -3.02624 -0.02139 1.07790 -3.06175 -0.95556 -1.92045 0.22308 2.32927 0.03554 -3.12864 3.03335 -0.13083 -0.00538 -3.13949 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000043 0.000009 0.004488 0.001058 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -3.604512e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 466 A 450 A 450 720 466 78 78 1822.9652953497 27 27 27 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 -0.0346297311 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 5.059044 0.000000 3.374544 6.656837 0.000000 2.112186 4.931449 1.949833 0.000000 2.892792 5.055206 3.062641 1.603548 0.000000 3.011142 3.682910 3.026809 1.618423 2.468768 0.000000 5.355250 2.649516 7.237412 5.828849 6.548239 4.712578 0.000000 4.223588 2.704248 5.799567 3.900634 3.194711 3.355162 4.955846 0.000000 2.794866 2.569844 5.335670 3.477973 3.635055 3.061407 3.471780 2.322557 0.000000 3.265547 2.605635 5.787942 4.151961 4.720745 3.530034 2.320027 3.524813 1.383001 0.000000 1.866723 3.976233 4.862111 3.095467 3.130709 3.393218 4.717494 2.913061 1.438917 2.420069 0.000000 3.787145 1.815053 5.689083 3.777860 3.573521 3.016133 3.773901 1.212346 1.371460 2.367084 2.469250 0.000000 4.362400 1.761854 6.413052 4.810518 5.353021 3.777613 1.323414 3.682938 2.189028 1.284633 3.518226 2.481601 0.000000 4.309758 5.358265 3.743272 2.678218 1.455852 2.994316 7.226237 3.407110 4.564071 5.674667 4.352616 4.075997 6.053667 0.000000 3.689784 3.871316 3.486766 2.686723 3.871930 1.449428 4.185105 4.445932 3.704843 3.624592 4.261966 3.813844 3.625928 4.362824 0.000000 5.430536 3.997264 7.486640 6.267610 7.187171 5.399000 1.454022 5.998023 4.103216 2.734249 5.062615 4.785761 2.363717 8.062530 4.736113 0.000000 2.453142 4.297396 4.995280 3.192013 2.669239 3.630875 5.524954 2.497313 2.059141 3.313694 1.086303 2.542881 4.247626 3.769969 4.763721 6.028492 0.000000 2.374301 4.595145 5.664286 4.040490 4.120274 4.408296 4.953908 3.749458 2.081465 2.675854 1.090246 3.246254 3.880771 5.379323 5.129176 5.071625 1.785912 0.000000 4.856674 5.808648 4.645934 3.541233 2.036200 3.944304 7.850934 3.484523 4.951760 6.195405 4.634384 4.389096 6.613435 1.087931 5.354795 8.721861 3.835429 5.577201 0.000000 4.628014 4.604876 4.192496 2.969278 2.095861 2.661424 6.627572 2.955855 4.323229 5.350925 4.465229 3.588427 5.507921 1.090015 3.931760 7.599346 3.994440 5.536414 1.786819 0.000000 4.811975 6.220495 3.397914 2.947390 2.099481 3.412374 7.949729 4.466903 5.462146 6.473376 5.193544 5.054296 6.847360 1.091954 4.621603 8.729631 4.686345 6.209907 1.786546 1.795947 0.000000 4.523871 3.295768 4.487318 3.554762 4.475296 2.034969 3.753203 4.369614 3.870000 3.703210 4.732591 3.698932 3.325201 4.744274 1.088145 4.552076 5.200056 5.597596 5.684223 4.081664 5.085188 0.000000 3.298081 3.983344 3.763669 2.958649 4.296012 2.096916 3.678078 4.765937 3.465826 3.072152 3.972276 3.934941 3.240567 5.063029 1.092086 3.940341 4.689383 4.667866 5.998395 4.744107 5.389551 1.786423 0.000000 4.260853 4.902828 3.125030 2.978365 4.260925 2.095484 5.137613 5.344652 4.732372 4.668669 5.131798 4.831338 4.688327 4.623136 1.091302 5.581726 5.578651 6.002534 5.686616 4.275892 4.624403 1.784161 1.792055 0.000000 4.819167 4.337192 6.675924 5.649501 6.748191 4.906649 2.095090 6.063938 4.053397 2.721800 4.821164 4.876089 2.667046 7.696120 4.132141 1.091248 5.838437 4.890339 8.432437 7.318130 8.266139 4.149478 3.201425 4.875080 0.000000 6.466196 4.674143 8.323924 7.203218 8.166213 6.237564 2.027258 6.907606 5.136246 3.787170 6.142722 5.702872 3.225067 8.974995 5.418300 1.087235 7.095554 6.152201 9.664865 8.447522 9.610623 5.115913 4.664730 6.175956 1.792882 0.000000 5.439127 4.331728 7.904341 6.582858 7.386337 5.894779 2.094150 6.076779 4.057813 2.728496 4.881498 4.886499 2.669120 8.358336 5.440364 1.091299 5.856602 4.667872 8.919552 7.974387 9.096277 5.350967 4.609283 6.339812 1.792030 1.792808 0.000000 C6H11N2O4PS3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 291.24396099999996 AuxInfo=1/0/N:11;12;13;14;15;16;9;10;5;6;7;8;4;1;2;3;17;18;19;20;21;22;23;24;25;26;27/rA:27nS0S0S0P0O0O0O0O0N0N0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0718,-1.0314,1.6959;-2.5055,1.3943,-.9333;3.4637,-1.5366,-.6303;2.0239,-.3507,-.0624;2.3819,1.1605,.3368;.8597,-.0855,-1.1549;-3.748,-.9269,-.6359;-.4439,2.65,.2856;-1.1288,.5765,1.0766;-2.0266,-.4495,.8445;-.1049,.3696,2.0663;-1.1542,1.6683,.247;-2.7821,-.1614,-.1538;2.7923,2.1459,-.6532;.236,-1.164,-1.8955;-3.964,-2.1999,.0327;.4554,1.2933,2.1796;-.5568,.083,3.0162;2.9967,3.0542,-.0902;1.9852,2.3171,-1.3655;3.6966,1.8108,-1.1654;-.5146,-.6932,-2.5272;-.2398,-1.8701,-1.2116;.9747,-1.6756,-2.5148;-3.0618,-2.8107,-.028;-4.7824,-2.6658,-.5106;-4.2387,-2.0301,1.0751; 0.5861060 0.2591753 0.2332972 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= 450 RedAO= T EigKep= 1.44D-05 NBF= 450 NBsUse= 450 1.00D-06 EigRej= -1.00D+00 NBFU= 450 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= 464 463 463 464 464 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -2181.95722594107 -2181.95722594 1 2.177322603978e+03 -8.811159028300e+03 2.628945682742e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415134522 LenY= 1414916900 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= 27. Will process 28 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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. 8327 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 830000000 NMat= 81 IRICut= 202 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 3.45D-14 1.19D-09 XBig12= 1.91D+02 4.61D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 3.45D-14 1.19D-09 XBig12= 4.85D+01 1.27D+00. 81 vectors produced by pass 2 Test12= 3.45D-14 1.19D-09 XBig12= 6.21D-01 1.09D-01. 81 vectors produced by pass 3 Test12= 3.45D-14 1.19D-09 XBig12= 5.46D-03 1.09D-02. 81 vectors produced by pass 4 Test12= 3.45D-14 1.19D-09 XBig12= 2.60D-05 5.63D-04. 74 vectors produced by pass 5 Test12= 3.45D-14 1.19D-09 XBig12= 4.97D-08 2.32D-05. 34 vectors produced by pass 6 Test12= 3.45D-14 1.19D-09 XBig12= 7.56D-11 1.03D-06. 3 vectors produced by pass 7 Test12= 3.45D-14 1.19D-09 XBig12= 1.15D-13 5.78D-08. 3 vectors produced by pass 8 Test12= 3.45D-14 1.19D-09 XBig12= 1.78D-16 2.69D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 519 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 242.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 264.854 1.222 243.560 3.510 -3.169 218.685 293.890 -4.281 286.451 6.344 -7.957 265.215 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT24029S 2024-09-17T03:21:33.000 -88.89977 -88.87170 -88.81858 -77.19927 -19.19402 -19.16813 -19.16679 -19.13125 -14.41393 -14.36494 -10.32716 -10.31598 -10.25933 -10.22976 -10.22741 -10.22518 -7.98659 -7.95834 -7.90641 -6.68140 -5.94954 -5.94656 -5.94131 -5.92214 -5.91833 -5.91221 -5.87077 -5.86321 -5.86284 -4.84367 -4.84304 -4.84150 -1.12278 -1.09370 -1.08847 -1.04672 -1.04517 -0.88947 -0.82114 -0.80280 -0.76191 -0.73368 -0.71116 -0.70611 -0.68204 -0.65099 -0.58675 -0.57120 -0.53914 -0.52950 -0.52528 -0.51514 -0.49228 -0.48688 -0.48087 -0.47111 -0.46505 -0.45001 -0.44698 -0.44490 -0.43808 -0.42544 -0.40554 -0.39930 -0.38194 -0.38036 -0.35943 -0.35633 -0.34370 -0.33917 -0.32896 -0.31497 -0.30231 -0.29972 -0.28214 -0.26099 -0.25249 -0.24726 -0.03259 -0.02560 -0.01817 -0.01452 -0.00066 0.00336 0.01065 0.01174 0.01649 0.02827 0.03027 0.03415 0.03734 0.04104 0.04543 0.05102 0.05229 0.05803 0.06280 0.06894 0.06935 0.07268 0.07700 0.08096 0.08868 0.09114 0.09353 0.09963 0.10147 0.10408 0.10687 0.11105 0.11352 0.11896 0.12135 0.12721 0.12983 0.13671 0.14027 0.14115 0.14658 0.15014 0.15357 0.15975 0.16158 0.16899 0.17218 0.17639 0.17784 0.17927 0.18427 0.19156 0.19529 0.19917 0.20344 0.20805 0.21187 0.21729 0.22376 0.22910 0.23104 0.23575 0.23815 0.24464 0.25195 0.25839 0.26656 0.26811 0.27356 0.27460 0.27943 0.28559 0.28875 0.29092 0.29656 0.29731 0.30289 0.30941 0.31377 0.31543 0.32209 0.32696 0.32901 0.34010 0.34074 0.34594 0.34780 0.35362 0.35955 0.36582 0.36676 0.37249 0.37535 0.38582 0.38837 0.39259 0.39724 0.40947 0.41921 0.42360 0.44043 0.44743 0.45728 0.46471 0.46640 0.47945 0.49221 0.51363 0.51597 0.53095 0.53579 0.55214 0.56140 0.56480 0.57613 0.57843 0.58815 0.60300 0.62122 0.62983 0.63527 0.64037 0.65292 0.65811 0.66527 0.66791 0.68106 0.69844 0.70114 0.70177 0.71453 0.72490 0.72994 0.73528 0.74569 0.75051 0.76097 0.77422 0.78850 0.80859 0.81773 0.82678 0.83041 0.83392 0.83979 0.85165 0.85842 0.86521 0.87434 0.87718 0.88696 0.90212 0.90483 0.92595 0.93057 0.95050 0.95615 0.97741 0.98001 0.98645 0.99515 1.00991 1.01779 1.02910 1.03918 1.06110 1.07293 1.08207 1.09071 1.10842 1.11478 1.12038 1.13125 1.14179 1.15670 1.17272 1.19757 1.21134 1.22021 1.24388 1.25290 1.26164 1.26796 1.27841 1.29153 1.29659 1.31272 1.33947 1.35034 1.37308 1.39482 1.40684 1.41496 1.43036 1.45265 1.45644 1.47398 1.48001 1.50193 1.54217 1.54728 1.56623 1.57049 1.57896 1.58983 1.59569 1.60217 1.60704 1.61971 1.62968 1.64815 1.65902 1.66380 1.67626 1.68602 1.70095 1.70262 1.71628 1.72362 1.73706 1.74572 1.75218 1.76148 1.77104 1.78222 1.78707 1.80606 1.82219 1.82425 1.83866 1.86056 1.87335 1.88888 1.90963 1.91154 1.93388 1.94332 1.96495 1.98178 1.99983 2.01864 2.03002 2.05603 2.05722 2.07777 2.10977 2.12502 2.13743 2.16786 2.17356 2.19044 2.19696 2.20820 2.29020 2.33052 2.38214 2.42811 2.44650 2.45513 2.46888 2.47876 2.49850 2.50062 2.50674 2.51434 2.52677 2.52936 2.53293 2.54171 2.57614 2.60802 2.61548 2.62865 2.66053 2.68584 2.71069 2.72586 2.77392 2.78786 2.79128 2.80475 2.81019 2.82969 2.86125 2.87320 2.89564 2.91420 2.92986 2.95773 2.96578 2.98458 3.02024 3.02281 3.03436 3.06189 3.07128 3.09625 3.11475 3.13205 3.17280 3.18798 3.21286 3.27825 3.31443 3.34996 3.36362 3.40610 3.48081 3.49695 3.61363 3.76092 3.77511 3.79094 3.79346 3.80652 3.81213 3.81765 3.87515 3.89840 3.96709 3.98643 4.00454 4.01494 4.05168 4.15513 4.51976 4.85401 5.00045 5.05999 5.07634 5.08691 5.10901 5.15548 5.16722 5.22852 5.38682 5.45570 5.49322 5.69162 5.83291 7.14307 7.91505 7.95184 7.97293 13.93442 13.95652 14.01447 17.30107 17.34578 17.35028 17.35698 17.43667 17.44969 17.45896 17.49279 17.50259 23.81227 23.84137 23.84771 23.90026 23.91420 23.93470 35.48589 35.56575 49.88603 49.89790 49.90491 50.01873 163.26777 189.10395 189.12520 189.16425 1-A. Mulliken charges: 1 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 S S S P O O O O N N C C C C C C H H H H H H H H H H H 0.299893 0.143892 -0.291440 -0.257065 -0.083162 -0.162367 -0.111784 -0.356713 0.605997 -0.379853 -0.570725 -0.179833 0.016601 -0.375203 -0.306574 -0.264262 0.282350 0.243461 0.189642 0.194027 0.197915 0.191980 0.198515 0.209855 0.187314 0.192352 0.185187 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 S S S P O O O O N N C C C C C C 0.299893 0.143892 -0.291440 -0.257065 -0.083162 -0.162367 -0.111784 -0.356713 0.605997 -0.379853 -0.044914 -0.179833 0.016601 0.206381 0.293776 0.300591 -0.00000 -2.48887655e+00 -4.95690500e-01 -1.32694503e-01 2.64853755e+02 1.22175681e+00 2.43560464e+02 3.50958695e+00 -3.16908608e+00 2.18685138e+02 -12.5232 -10.8025 -0.0024 -0.0016 0.0012 6.7267 23.0799 48.8949 62.4303 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 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.7480 48.8508 62.1689 78.8015 85.7922 95.9826 102.5677 108.8054 118.0977 130.8930 153.9095 161.9463 169.2781 193.0804 210.7352 224.0560 274.9904 293.8957 324.1134 337.1366 367.0564 377.1804 416.6442 427.3262 440.6338 499.6667 534.3866 582.0707 595.6195 616.2808 625.9998 653.5297 741.5017 760.7540 772.5524 781.5858 921.2099 951.5849 985.3589 1006.3768 1031.3455 1141.8122 1165.2545 1168.5275 1169.6270 1188.2721 1189.9543 1211.8410 1257.7996 1299.9565 1332.8168 1366.3520 1454.7598 1470.9443 1471.0997 1473.7402 1477.2826 1479.8510 1480.5012 1481.9397 1482.2129 1484.9531 1624.0927 1719.3394 3043.7371 3049.3843 3051.6568 3093.1842 3123.8808 3133.7470 3134.4880 3154.1571 3161.7193 3172.1425 3175.0562 5.3482 5.4141 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-0.0373716 -0.0289341 -0.0723473 -0.0983783 0.0629855 -0.0490425 261.9401847|-8.7728308|240.6381842|-5.3464342|-9.9985679|224.5209875 0.000007719 0.000006503 -0.000004327 -0.000001262 0.000008976 0.000013099 -0.000034139 -0.000032422 -0.000022737 0.000028377 0.000025984 0.000009976 -0.000008483 -0.000002010 -0.000042158 0.000011098 -0.000009715 -0.000025768 0.000020423 0.000004493 -0.000006330 0.000002436 -0.000015594 0.000014706 -0.000005386 0.000009974 -0.000022557 0.000019703 -0.000016737 -0.000013547 -0.000037069 0.000009422 0.000023424 0.000004468 0.000004742 0.000005337 -0.000034847 0.000025301 0.000051120 0.000016691 -0.000006936 0.000038758 0.000005895 0.000013071 -0.000001124 -0.000005205 -0.000002967 0.000015095 -0.000004975 -0.000008125 -0.000003833 -0.000014174 -0.000017741 0.000001807 -0.000001082 -0.000004524 -0.000006437 0.000001433 0.000000000 -0.000007445 0.000003570 -0.000004016 -0.000017561 0.000009702 0.000002521 -0.000004485 0.000004017 -0.000000444 -0.000008132 0.000011025 -0.000003279 -0.000010105 0.000002431 0.000003879 0.000004206 0.000001884 0.000007419 0.000009510 -0.000004252 0.000002223 0.000009506 291.24396099999996 AuxInfo=1/0/N:11;12;13;14;15;16;9;10;5;6;7;8;4;1;2;3;17;18;19;20;21;22;23;24;25;26;27/rA:27nS0S0S0P0O0O0O0O0N0N0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1311,.016,-1.9715;-2.6546,-.2744,1.3719;3.7814,.7223,-.0058;2.0564,-.1833,-.0833;2.0099,-1.7726,.1254;.97,.2784,1.0238;-3.3382,2.0052,.2074;-1.0695,-2.3697,.7312;-1.3182,-.6352,-.7933;-1.9237,.5951,-.9731;-.3716,-1.0755,-1.7835;-1.5221,-1.298,.39;-2.6289,.898,.0571;2.2676,-2.3912,1.4178;.6896,1.6743,1.2949;-3.3101,2.9506,-.8969;-.0574,-2.085,-1.534;-.8302,-1.0561,-2.7725;2.199,-3.4631,1.2445;1.5131,-2.0765,2.1387;3.2692,-2.1312,1.7665;-.0882,1.6771,2.0558;.3314,2.173,.3917;1.5826,2.1736,1.6748;-2.2879,3.2907,-1.0708;-3.9414,3.7752,-.5753;-3.7133,2.4828,-1.7967; Gaussian 16 17-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 75 C1[X(C6H11N2O4PS3)] 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 0 0 0 0 0 0 0 0 0 0 0 0 291.24396099999996 AuxInfo=1/0/N:11;12;13;14;15;16;9;10;5;6;7;8;4;1;2;3;17;18;19;20;21;22;23;24;25;26;27/rA:27nS0S0S0P0O0O0O0O0N0N0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1311,.016,-1.9715;-2.6546,-.2744,1.3719;3.7814,.7223,-.0058;2.0564,-.1833,-.0833;2.0099,-1.7726,.1254;.97,.2784,1.0238;-3.3382,2.0052,.2074;-1.0695,-2.3697,.7312;-1.3182,-.6352,-.7933;-1.9237,.5951,-.9731;-.3716,-1.0755,-1.7835;-1.5221,-1.298,.39;-2.6289,.898,.0571;2.2676,-2.3912,1.4178;.6896,1.6743,1.2949;-3.3101,2.9506,-.8969;-.0574,-2.085,-1.534;-.8302,-1.0561,-2.7725;2.199,-3.4631,1.2445;1.5131,-2.0765,2.1387;3.2692,-2.1312,1.7665;-.0882,1.6771,2.0558;.3314,2.173,.3917;1.5826,2.1736,1.6748;-2.2879,3.2907,-1.0708;-3.9414,3.7752,-.5753;-3.7133,2.4828,-1.7967; 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 Methidathion CONF22 octanol Redundant internal coordinates found in file. (old form). 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 32 32 32 31 16 16 16 16 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 1 0 0 0 0 2 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 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 466 A 450 A 450 720 466 78 78 1822.9652953497 27 27 27 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 -0.0346297311 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.059044 0.000000 3.374544 6.656837 0.000000 2.112186 4.931449 1.949833 0.000000 2.892792 5.055206 3.062641 1.603548 0.000000 3.011142 3.682910 3.026809 1.618423 2.468768 0.000000 5.355250 2.649516 7.237412 5.828849 6.548239 4.712578 0.000000 4.223588 2.704248 5.799567 3.900634 3.194711 3.355162 4.955846 0.000000 2.794866 2.569844 5.335670 3.477973 3.635055 3.061407 3.471780 2.322557 0.000000 3.265547 2.605635 5.787942 4.151961 4.720745 3.530034 2.320027 3.524813 1.383001 0.000000 1.866723 3.976233 4.862111 3.095467 3.130709 3.393218 4.717494 2.913061 1.438917 2.420069 0.000000 3.787145 1.815053 5.689083 3.777860 3.573521 3.016133 3.773901 1.212346 1.371460 2.367084 2.469250 0.000000 4.362400 1.761854 6.413052 4.810518 5.353021 3.777613 1.323414 3.682938 2.189028 1.284633 3.518226 2.481601 0.000000 4.309758 5.358265 3.743272 2.678218 1.455852 2.994316 7.226237 3.407110 4.564071 5.674667 4.352616 4.075997 6.053667 0.000000 3.689784 3.871316 3.486766 2.686723 3.871930 1.449428 4.185105 4.445932 3.704843 3.624592 4.261966 3.813844 3.625928 4.362824 0.000000 5.430536 3.997264 7.486640 6.267610 7.187171 5.399000 1.454022 5.998023 4.103216 2.734249 5.062615 4.785761 2.363717 8.062530 4.736113 0.000000 2.453142 4.297396 4.995280 3.192013 2.669239 3.630875 5.524954 2.497313 2.059141 3.313694 1.086303 2.542881 4.247626 3.769969 4.763721 6.028492 0.000000 2.374301 4.595145 5.664286 4.040490 4.120274 4.408296 4.953908 3.749458 2.081465 2.675854 1.090246 3.246254 3.880771 5.379323 5.129176 5.071625 1.785912 0.000000 4.856674 5.808648 4.645934 3.541233 2.036200 3.944304 7.850934 3.484523 4.951760 6.195405 4.634384 4.389096 6.613435 1.087931 5.354795 8.721861 3.835429 5.577201 0.000000 4.628014 4.604876 4.192496 2.969278 2.095861 2.661424 6.627572 2.955855 4.323229 5.350925 4.465229 3.588427 5.507921 1.090015 3.931760 7.599346 3.994440 5.536414 1.786819 0.000000 4.811975 6.220495 3.397914 2.947390 2.099481 3.412374 7.949729 4.466903 5.462146 6.473376 5.193544 5.054296 6.847360 1.091954 4.621603 8.729631 4.686345 6.209907 1.786546 1.795947 0.000000 4.523871 3.295768 4.487318 3.554762 4.475296 2.034969 3.753203 4.369614 3.870000 3.703210 4.732591 3.698932 3.325201 4.744274 1.088145 4.552076 5.200056 5.597596 5.684223 4.081664 5.085188 0.000000 3.298081 3.983344 3.763669 2.958649 4.296012 2.096916 3.678078 4.765937 3.465826 3.072152 3.972276 3.934941 3.240567 5.063029 1.092086 3.940341 4.689383 4.667866 5.998395 4.744107 5.389551 1.786423 0.000000 4.260853 4.902828 3.125030 2.978365 4.260925 2.095484 5.137613 5.344652 4.732372 4.668669 5.131798 4.831338 4.688327 4.623136 1.091302 5.581726 5.578651 6.002534 5.686616 4.275892 4.624403 1.784161 1.792055 0.000000 4.819167 4.337192 6.675924 5.649501 6.748191 4.906649 2.095090 6.063938 4.053397 2.721800 4.821164 4.876089 2.667046 7.696120 4.132141 1.091248 5.838437 4.890339 8.432437 7.318130 8.266139 4.149478 3.201425 4.875080 0.000000 6.466196 4.674143 8.323924 7.203218 8.166213 6.237564 2.027258 6.907606 5.136246 3.787170 6.142722 5.702872 3.225067 8.974995 5.418300 1.087235 7.095554 6.152201 9.664865 8.447522 9.610623 5.115913 4.664730 6.175956 1.792882 0.000000 5.439127 4.331728 7.904341 6.582858 7.386337 5.894779 2.094150 6.076779 4.057813 2.728496 4.881498 4.886499 2.669120 8.358336 5.440364 1.091299 5.856602 4.667872 8.919552 7.974387 9.096277 5.350967 4.609283 6.339812 1.792030 1.792808 0.000000 C6H11N2O4PS3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 291.24396099999996 AuxInfo=1/0/N:11;12;13;14;15;16;9;10;5;6;7;8;4;1;2;3;17;18;19;20;21;22;23;24;25;26;27/rA:27nS0S0S0P0O0O0O0O0N0N0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0718,-1.0314,1.6959;-2.5055,1.3943,-.9333;3.4637,-1.5366,-.6303;2.0239,-.3507,-.0624;2.3819,1.1605,.3368;.8597,-.0855,-1.1549;-3.748,-.9269,-.6359;-.4439,2.65,.2856;-1.1288,.5765,1.0766;-2.0266,-.4495,.8445;-.1049,.3696,2.0663;-1.1542,1.6683,.247;-2.7821,-.1614,-.1538;2.7923,2.1459,-.6532;.236,-1.164,-1.8955;-3.964,-2.1999,.0327;.4554,1.2933,2.1796;-.5568,.083,3.0162;2.9967,3.0542,-.0902;1.9852,2.3171,-1.3655;3.6966,1.8108,-1.1654;-.5146,-.6932,-2.5272;-.2398,-1.8701,-1.2116;.9747,-1.6756,-2.5148;-3.0618,-2.8107,-.028;-4.7824,-2.6658,-.5106;-4.2387,-2.0301,1.0751; 0.5861060 0.2591753 0.2332972 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= 450 RedAO= T EigKep= 1.44D-05 NBF= 450 NBsUse= 450 1.00D-06 EigRej= -1.00D+00 NBFU= 450 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= 464 463 463 464 464 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -2181.95722594089 -2181.95722594 1 2.177322605246e+03 -8.811159026630e+03 2.628945679804e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415134522 LenY= 1414916900 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. PT308.100S 2024-09-17T03:22:14.000 -88.89977 -88.87170 -88.81858 -77.19927 -19.19402 -19.16813 -19.16679 -19.13125 -14.41393 -14.36494 -10.32716 -10.31598 -10.25933 -10.22976 -10.22741 -10.22518 -7.98659 -7.95834 -7.90641 -6.68140 -5.94954 -5.94656 -5.94131 -5.92214 -5.91833 -5.91221 -5.87077 -5.86321 -5.86284 -4.84367 -4.84304 -4.84150 -1.12278 -1.09370 -1.08847 -1.04672 -1.04517 -0.88947 -0.82114 -0.80280 -0.76191 -0.73368 -0.71116 -0.70611 -0.68204 -0.65099 -0.58675 -0.57120 -0.53914 -0.52950 -0.52528 -0.51514 -0.49228 -0.48688 -0.48087 -0.47111 -0.46505 -0.45001 -0.44698 -0.44490 -0.43808 -0.42544 -0.40554 -0.39930 -0.38194 -0.38036 -0.35943 -0.35633 -0.34370 -0.33917 -0.32896 -0.31497 -0.30231 -0.29972 -0.28214 -0.26099 -0.25249 -0.24726 -0.03259 -0.02560 -0.01817 -0.01452 -0.00066 0.00336 0.01065 0.01174 0.01649 0.02827 0.03027 0.03415 0.03734 0.04104 0.04543 0.05102 0.05229 0.05803 0.06280 0.06894 0.06935 0.07268 0.07700 0.08096 0.08868 0.09114 0.09353 0.09963 0.10147 0.10408 0.10687 0.11105 0.11352 0.11896 0.12135 0.12721 0.12983 0.13671 0.14027 0.14115 0.14658 0.15014 0.15357 0.15975 0.16158 0.16899 0.17218 0.17639 0.17784 0.17927 0.18427 0.19156 0.19529 0.19917 0.20344 0.20805 0.21187 0.21729 0.22376 0.22910 0.23104 0.23575 0.23815 0.24464 0.25195 0.25839 0.26656 0.26811 0.27356 0.27460 0.27943 0.28559 0.28875 0.29092 0.29656 0.29731 0.30289 0.30941 0.31377 0.31543 0.32209 0.32696 0.32901 0.34010 0.34074 0.34594 0.34780 0.35362 0.35955 0.36582 0.36676 0.37249 0.37535 0.38582 0.38837 0.39259 0.39724 0.40947 0.41921 0.42360 0.44043 0.44743 0.45728 0.46471 0.46640 0.47945 0.49221 0.51363 0.51597 0.53095 0.53579 0.55214 0.56140 0.56480 0.57613 0.57843 0.58815 0.60300 0.62122 0.62983 0.63527 0.64037 0.65292 0.65811 0.66527 0.66791 0.68106 0.69844 0.70114 0.70177 0.71453 0.72490 0.72994 0.73528 0.74569 0.75051 0.76097 0.77422 0.78850 0.80859 0.81773 0.82678 0.83041 0.83392 0.83979 0.85165 0.85842 0.86521 0.87434 0.87718 0.88696 0.90212 0.90483 0.92595 0.93057 0.95050 0.95615 0.97741 0.98001 0.98645 0.99515 1.00991 1.01779 1.02910 1.03918 1.06110 1.07293 1.08207 1.09071 1.10842 1.11478 1.12038 1.13125 1.14179 1.15670 1.17272 1.19757 1.21134 1.22021 1.24388 1.25290 1.26164 1.26796 1.27841 1.29153 1.29659 1.31272 1.33947 1.35034 1.37308 1.39482 1.40684 1.41496 1.43036 1.45265 1.45644 1.47398 1.48001 1.50193 1.54217 1.54728 1.56623 1.57049 1.57896 1.58983 1.59569 1.60217 1.60704 1.61971 1.62968 1.64815 1.65902 1.66380 1.67626 1.68602 1.70095 1.70262 1.71628 1.72362 1.73706 1.74572 1.75218 1.76148 1.77104 1.78222 1.78707 1.80606 1.82219 1.82425 1.83866 1.86056 1.87335 1.88888 1.90963 1.91154 1.93388 1.94332 1.96495 1.98178 1.99983 2.01864 2.03002 2.05603 2.05722 2.07777 2.10977 2.12502 2.13743 2.16786 2.17356 2.19044 2.19696 2.20820 2.29020 2.33052 2.38214 2.42811 2.44650 2.45513 2.46888 2.47876 2.49850 2.50062 2.50674 2.51434 2.52677 2.52936 2.53293 2.54171 2.57614 2.60802 2.61548 2.62865 2.66053 2.68584 2.71069 2.72586 2.77392 2.78786 2.79128 2.80475 2.81019 2.82969 2.86125 2.87320 2.89564 2.91420 2.92986 2.95773 2.96578 2.98458 3.02024 3.02281 3.03436 3.06189 3.07128 3.09625 3.11475 3.13205 3.17280 3.18798 3.21286 3.27825 3.31443 3.34996 3.36362 3.40610 3.48081 3.49695 3.61363 3.76092 3.77511 3.79094 3.79346 3.80652 3.81213 3.81765 3.87515 3.89840 3.96709 3.98643 4.00454 4.01494 4.05168 4.15513 4.51976 4.85401 5.00045 5.05999 5.07634 5.08691 5.10901 5.15548 5.16722 5.22852 5.38682 5.45570 5.49322 5.69162 5.83291 7.14307 7.91505 7.95184 7.97293 13.93442 13.95652 14.01447 17.30107 17.34578 17.35028 17.35698 17.43667 17.44969 17.45896 17.49279 17.50259 23.81227 23.84137 23.84771 23.90026 23.91420 23.93470 35.48589 35.56575 49.88603 49.89790 49.90491 50.01873 163.26777 189.10395 189.12520 189.16425 1-A. Mulliken charges: 1 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 S S S P O O O O N N C C C C C C H H H H H H H H H H H 0.299893 0.143892 -0.291440 -0.257065 -0.083162 -0.162367 -0.111785 -0.356713 0.605997 -0.379853 -0.570725 -0.179833 0.016602 -0.375203 -0.306574 -0.264262 0.282350 0.243461 0.189642 0.194027 0.197915 0.191980 0.198515 0.209855 0.187314 0.192352 0.185187 -0.00000 -6.3261 -1.2599 -0.3373 6.4591 -126.0860 -126.2866 -115.7860 22.2003 -3.7796 1.0958 -3.3665 -3.5671 6.9335 22.2003 -3.7796 1.0958 -110.2720 -18.2144 8.1068 -26.1221 9.5169 0.9106 -12.7528 7.9665 -13.5587 -6.1954 -4181.0001 -1559.7554 -905.1271 361.2791 -41.2978 192.9868 -5.9418 -7.3380 22.8370 -823.4699 -887.3690 -407.4551 -27.9632 -1.0538 22.4244 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON26 ALCAMI 2024-09-17T00:00:00.000 0 Wavefunction Methidathion CONF22 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2181.9572259 RMSD=3.788e-09 Dipole=-2.278726,1.1223296,-0.0748982 Quadrupole=-9.4139975,5.9090058,3.5049918,-11.9794888,9.4149213,0.9285983 PG=C01[X(C6H11N2O4P1S3)] 0 1.1310507355 0.0159670319 -1.971542833 0 -2.6545515027 -0.2744202253 1.3719305941 0 3.7814379848 0.7222609332 -0.0058008755 0 2.0564033784 -0.1833299336 -0.0833341834 0 2.0098699276 -1.7725555636 0.1253861258 0 0.9699602414 0.2783527452 1.023816866 0 -3.3381714763 2.0051634963 0.2074144204 0 -1.0695108561 -2.3696757784 0.731221626 0 -1.3182173089 -0.6352257967 -0.7932776257 0 -1.9236895713 0.5951265491 -0.9730770903 0 -0.3716190669 -1.0754953829 -1.7835287588 0 -1.5221050939 -1.2980027201 0.3899633132 0 -2.6288970458 0.898026197 0.0570761326 0 2.2676391701 -2.3912441355 1.4177810758 0 0.6896201216 1.6743404137 1.294868836 0 -3.3101268436 2.9505699106 -0.8969402936 0 -0.0574209449 -2.0849825087 -1.5339923553 0 -0.8301829727 -1.0561360827 -2.7724577374 0 2.1989562685 -3.46309073 1.2445137725 0 1.5131306594 -2.07645638 2.1387238063 0 3.2692225445 -2.1312407694 1.7664817881 0 -0.0882043191 1.6770533822 2.055815918 0 0.3314478355 2.1730342037 0.3917243361 0 1.5825580517 2.173622992 1.6747613295 0 -2.2879114416 3.2906762814 -1.0707921847 0 -3.941427104 3.7752483639 -0.5753095921 0 -3.7133312758 2.4828483697 -1.7967158705 Gaussian 16 17-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 75 C1[X(C6H11N2O4PS3)] 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 0 0 0 0 0 0 0 0 0 0 0 0 291.24396099999996 AuxInfo=1/0/N:11;12;13;14;15;16;9;10;5;6;7;8;4;1;2;3;17;18;19;20;21;22;23;24;25;26;27/rA:27nS0S0S0P0O0O0O0O0N0N0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1311,.016,-1.9715;-2.6546,-.2744,1.3719;3.7814,.7223,-.0058;2.0564,-.1833,-.0833;2.0099,-1.7726,.1254;.97,.2784,1.0238;-3.3382,2.0052,.2074;-1.0695,-2.3697,.7312;-1.3182,-.6352,-.7933;-1.9237,.5951,-.9731;-.3716,-1.0755,-1.7835;-1.5221,-1.298,.39;-2.6289,.898,.0571;2.2676,-2.3912,1.4178;.6896,1.6743,1.2949;-3.3101,2.9506,-.8969;-.0574,-2.085,-1.534;-.8302,-1.0561,-2.7725;2.199,-3.4631,1.2445;1.5131,-2.0765,2.1387;3.2692,-2.1312,1.7665;-.0882,1.6771,2.0558;.3314,2.173,.3917;1.5826,2.1736,1.6748;-2.2879,3.2907,-1.0708;-3.9414,3.7752,-.5753;-3.7133,2.4828,-1.7967; 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 Methidathion CONF22 octanol Redundant internal coordinates found in file. (old form). 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 32 32 32 31 16 16 16 16 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 1 0 0 0 0 2 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 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 466 A 450 A 450 720 466 78 78 1822.9652953497 27 27 27 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 -0.0346297311 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.059044 0.000000 3.374544 6.656837 0.000000 2.112186 4.931449 1.949833 0.000000 2.892792 5.055206 3.062641 1.603548 0.000000 3.011142 3.682910 3.026809 1.618423 2.468768 0.000000 5.355250 2.649516 7.237412 5.828849 6.548239 4.712578 0.000000 4.223588 2.704248 5.799567 3.900634 3.194711 3.355162 4.955846 0.000000 2.794866 2.569844 5.335670 3.477973 3.635055 3.061407 3.471780 2.322557 0.000000 3.265547 2.605635 5.787942 4.151961 4.720745 3.530034 2.320027 3.524813 1.383001 0.000000 1.866723 3.976233 4.862111 3.095467 3.130709 3.393218 4.717494 2.913061 1.438917 2.420069 0.000000 3.787145 1.815053 5.689083 3.777860 3.573521 3.016133 3.773901 1.212346 1.371460 2.367084 2.469250 0.000000 4.362400 1.761854 6.413052 4.810518 5.353021 3.777613 1.323414 3.682938 2.189028 1.284633 3.518226 2.481601 0.000000 4.309758 5.358265 3.743272 2.678218 1.455852 2.994316 7.226237 3.407110 4.564071 5.674667 4.352616 4.075997 6.053667 0.000000 3.689784 3.871316 3.486766 2.686723 3.871930 1.449428 4.185105 4.445932 3.704843 3.624592 4.261966 3.813844 3.625928 4.362824 0.000000 5.430536 3.997264 7.486640 6.267610 7.187171 5.399000 1.454022 5.998023 4.103216 2.734249 5.062615 4.785761 2.363717 8.062530 4.736113 0.000000 2.453142 4.297396 4.995280 3.192013 2.669239 3.630875 5.524954 2.497313 2.059141 3.313694 1.086303 2.542881 4.247626 3.769969 4.763721 6.028492 0.000000 2.374301 4.595145 5.664286 4.040490 4.120274 4.408296 4.953908 3.749458 2.081465 2.675854 1.090246 3.246254 3.880771 5.379323 5.129176 5.071625 1.785912 0.000000 4.856674 5.808648 4.645934 3.541233 2.036200 3.944304 7.850934 3.484523 4.951760 6.195405 4.634384 4.389096 6.613435 1.087931 5.354795 8.721861 3.835429 5.577201 0.000000 4.628014 4.604876 4.192496 2.969278 2.095861 2.661424 6.627572 2.955855 4.323229 5.350925 4.465229 3.588427 5.507921 1.090015 3.931760 7.599346 3.994440 5.536414 1.786819 0.000000 4.811975 6.220495 3.397914 2.947390 2.099481 3.412374 7.949729 4.466903 5.462146 6.473376 5.193544 5.054296 6.847360 1.091954 4.621603 8.729631 4.686345 6.209907 1.786546 1.795947 0.000000 4.523871 3.295768 4.487318 3.554762 4.475296 2.034969 3.753203 4.369614 3.870000 3.703210 4.732591 3.698932 3.325201 4.744274 1.088145 4.552076 5.200056 5.597596 5.684223 4.081664 5.085188 0.000000 3.298081 3.983344 3.763669 2.958649 4.296012 2.096916 3.678078 4.765937 3.465826 3.072152 3.972276 3.934941 3.240567 5.063029 1.092086 3.940341 4.689383 4.667866 5.998395 4.744107 5.389551 1.786423 0.000000 4.260853 4.902828 3.125030 2.978365 4.260925 2.095484 5.137613 5.344652 4.732372 4.668669 5.131798 4.831338 4.688327 4.623136 1.091302 5.581726 5.578651 6.002534 5.686616 4.275892 4.624403 1.784161 1.792055 0.000000 4.819167 4.337192 6.675924 5.649501 6.748191 4.906649 2.095090 6.063938 4.053397 2.721800 4.821164 4.876089 2.667046 7.696120 4.132141 1.091248 5.838437 4.890339 8.432437 7.318130 8.266139 4.149478 3.201425 4.875080 0.000000 6.466196 4.674143 8.323924 7.203218 8.166213 6.237564 2.027258 6.907606 5.136246 3.787170 6.142722 5.702872 3.225067 8.974995 5.418300 1.087235 7.095554 6.152201 9.664865 8.447522 9.610623 5.115913 4.664730 6.175956 1.792882 0.000000 5.439127 4.331728 7.904341 6.582858 7.386337 5.894779 2.094150 6.076779 4.057813 2.728496 4.881498 4.886499 2.669120 8.358336 5.440364 1.091299 5.856602 4.667872 8.919552 7.974387 9.096277 5.350967 4.609283 6.339812 1.792030 1.792808 0.000000 C6H11N2O4PS3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 291.24396099999996 AuxInfo=1/0/N:11;12;13;14;15;16;9;10;5;6;7;8;4;1;2;3;17;18;19;20;21;22;23;24;25;26;27/rA:27nS0S0S0P0O0O0O0O0N0N0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0718,-1.0314,1.6959;-2.5055,1.3943,-.9333;3.4637,-1.5366,-.6303;2.0239,-.3507,-.0624;2.3819,1.1605,.3368;.8597,-.0855,-1.1549;-3.748,-.9269,-.6359;-.4439,2.65,.2856;-1.1288,.5765,1.0766;-2.0266,-.4495,.8445;-.1049,.3696,2.0663;-1.1542,1.6683,.247;-2.7821,-.1614,-.1538;2.7923,2.1459,-.6532;.236,-1.164,-1.8955;-3.964,-2.1999,.0327;.4554,1.2933,2.1796;-.5568,.083,3.0162;2.9967,3.0542,-.0902;1.9852,2.3171,-1.3655;3.6966,1.8108,-1.1654;-.5146,-.6932,-2.5272;-.2398,-1.8701,-1.2116;.9747,-1.6756,-2.5148;-3.0618,-2.8107,-.028;-4.7824,-2.6658,-.5106;-4.2387,-2.0301,1.0751; 0.5861060 0.2591753 0.2332972 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= 450 RedAO= T EigKep= 1.44D-05 NBF= 450 NBsUse= 450 1.00D-06 EigRej= -1.00D+00 NBFU= 450 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= 464 463 463 464 464 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -2181.95722594089 -2181.95722594 1 2.177322605246e+03 -8.811159026630e+03 2.628945679804e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415134522 LenY= 1414916900 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 4.8427 256.02 0.0109 0.000 76 79 0.14239 78 79 0.62775 78 80 -0.19611 78 81 0.15116 -2181.77926000 2 Singlet-A 5.1703 239.80 0.0004 0.000 75 79 -0.12117 77 79 0.48829 77 80 -0.21215 77 81 -0.40174 78 81 -0.10922 3 Singlet-A 5.2852 234.59 0.0823 0.000 77 79 0.12330 77 80 0.13509 77 81 0.14822 78 79 0.20251 78 80 0.59713 4 Singlet-A 5.3083 233.57 0.0044 0.000 77 79 0.34380 77 80 0.46275 77 81 0.21075 77 82 0.18208 78 80 -0.23792 5 Singlet-A 5.3939 229.86 0.0107 0.000 76 79 0.28387 76 80 -0.18033 76 81 -0.20708 77 81 -0.10159 78 79 -0.18957 78 81 0.52934 6 Singlet-A 5.5784 222.26 0.0183 0.000 76 79 0.52480 76 81 -0.20983 78 81 -0.37041 7 Singlet-A 5.5789 222.24 0.1415 0.000 76 80 -0.26757 76 81 -0.24001 78 82 0.56126 8 Singlet-A 5.6752 218.47 0.0050 0.000 76 79 0.18319 76 80 0.22738 77 79 0.19371 77 80 -0.36712 77 81 0.38195 78 81 0.12317 78 82 0.18077 9 Singlet-A 5.6938 217.75 0.0245 0.000 76 79 0.15134 76 80 0.34807 76 81 0.24688 77 79 -0.16246 77 80 0.16040 77 81 -0.28039 78 82 0.31972 10 Singlet-A 5.7972 213.87 0.0335 0.000 75 79 -0.33144 75 81 0.22860 75 82 -0.13703 77 79 -0.19097 77 80 -0.17729 77 82 0.44736 PT13500.500S 2024-09-17T03:50:31.000 -88.89977 -88.87170 -88.81858 -77.19927 -19.19402 -19.16813 -19.16679 -19.13125 -14.41393 -14.36494 -10.32716 -10.31598 -10.25933 -10.22976 -10.22741 -10.22518 -7.98659 -7.95834 -7.90641 -6.68140 -5.94954 -5.94656 -5.94131 -5.92214 -5.91833 -5.91221 -5.87077 -5.86321 -5.86284 -4.84367 -4.84304 -4.84150 -1.12278 -1.09370 -1.08847 -1.04672 -1.04517 -0.88947 -0.82114 -0.80280 -0.76191 -0.73368 -0.71116 -0.70611 -0.68204 -0.65099 -0.58675 -0.57120 -0.53914 -0.52950 -0.52528 -0.51514 -0.49228 -0.48688 -0.48087 -0.47111 -0.46505 -0.45001 -0.44698 -0.44490 -0.43808 -0.42544 -0.40554 -0.39930 -0.38194 -0.38036 -0.35943 -0.35633 -0.34370 -0.33917 -0.32896 -0.31497 -0.30231 -0.29972 -0.28214 -0.26099 -0.25249 -0.24726 -0.03259 -0.02560 -0.01817 -0.01452 -0.00066 0.00336 0.01065 0.01174 0.01649 0.02827 0.03027 0.03415 0.03734 0.04104 0.04543 0.05102 0.05229 0.05803 0.06280 0.06894 0.06935 0.07268 0.07700 0.08096 0.08868 0.09114 0.09353 0.09963 0.10147 0.10408 0.10687 0.11105 0.11352 0.11896 0.12135 0.12721 0.12983 0.13671 0.14027 0.14115 0.14658 0.15014 0.15357 0.15975 0.16158 0.16899 0.17218 0.17639 0.17784 0.17927 0.18427 0.19156 0.19529 0.19917 0.20344 0.20805 0.21187 0.21729 0.22376 0.22910 0.23104 0.23575 0.23815 0.24464 0.25195 0.25839 0.26656 0.26811 0.27356 0.27460 0.27943 0.28559 0.28875 0.29092 0.29656 0.29731 0.30289 0.30941 0.31377 0.31543 0.32209 0.32696 0.32901 0.34010 0.34074 0.34594 0.34780 0.35362 0.35955 0.36582 0.36676 0.37249 0.37535 0.38582 0.38837 0.39259 0.39724 0.40947 0.41921 0.42360 0.44043 0.44743 0.45728 0.46471 0.46640 0.47945 0.49221 0.51363 0.51597 0.53095 0.53579 0.55214 0.56140 0.56480 0.57613 0.57843 0.58815 0.60300 0.62122 0.62983 0.63527 0.64037 0.65292 0.65811 0.66527 0.66791 0.68106 0.69844 0.70114 0.70177 0.71453 0.72490 0.72994 0.73528 0.74569 0.75051 0.76097 0.77422 0.78850 0.80859 0.81773 0.82678 0.83041 0.83392 0.83979 0.85165 0.85842 0.86521 0.87434 0.87718 0.88696 0.90212 0.90483 0.92595 0.93057 0.95050 0.95615 0.97741 0.98001 0.98645 0.99515 1.00991 1.01779 1.02910 1.03918 1.06110 1.07293 1.08207 1.09071 1.10842 1.11478 1.12038 1.13125 1.14179 1.15670 1.17272 1.19757 1.21134 1.22021 1.24388 1.25290 1.26164 1.26796 1.27841 1.29153 1.29659 1.31272 1.33947 1.35034 1.37308 1.39482 1.40684 1.41496 1.43036 1.45265 1.45644 1.47398 1.48001 1.50193 1.54217 1.54728 1.56623 1.57049 1.57896 1.58983 1.59569 1.60217 1.60704 1.61971 1.62968 1.64815 1.65902 1.66380 1.67626 1.68602 1.70095 1.70262 1.71628 1.72362 1.73706 1.74572 1.75218 1.76148 1.77104 1.78222 1.78707 1.80606 1.82219 1.82425 1.83866 1.86056 1.87335 1.88888 1.90963 1.91154 1.93388 1.94332 1.96495 1.98178 1.99983 2.01864 2.03002 2.05603 2.05722 2.07777 2.10977 2.12502 2.13743 2.16786 2.17356 2.19044 2.19696 2.20820 2.29020 2.33052 2.38214 2.42811 2.44650 2.45513 2.46888 2.47876 2.49850 2.50062 2.50674 2.51434 2.52677 2.52936 2.53293 2.54171 2.57614 2.60802 2.61548 2.62865 2.66053 2.68584 2.71069 2.72586 2.77392 2.78786 2.79128 2.80475 2.81019 2.82969 2.86125 2.87320 2.89564 2.91420 2.92986 2.95773 2.96578 2.98458 3.02024 3.02281 3.03436 3.06189 3.07128 3.09625 3.11475 3.13205 3.17280 3.18798 3.21286 3.27825 3.31443 3.34996 3.36362 3.40610 3.48081 3.49695 3.61363 3.76092 3.77511 3.79094 3.79346 3.80652 3.81213 3.81765 3.87515 3.89840 3.96709 3.98643 4.00454 4.01494 4.05168 4.15513 4.51976 4.85401 5.00045 5.05999 5.07634 5.08691 5.10901 5.15548 5.16722 5.22852 5.38682 5.45570 5.49322 5.69162 5.83291 7.14307 7.91505 7.95184 7.97293 13.93442 13.95652 14.01447 17.30107 17.34578 17.35028 17.35698 17.43667 17.44969 17.45896 17.49279 17.50259 23.81227 23.84137 23.84771 23.90026 23.91420 23.93470 35.48589 35.56575 49.88603 49.89790 49.90491 50.01873 163.26777 189.10395 189.12520 189.16425 1-A. Mulliken charges: 1 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 S S S P O O O O N N C C C C C C H H H H H H H H H H H 0.299893 0.143892 -0.291440 -0.257065 -0.083162 -0.162367 -0.111785 -0.356713 0.605997 -0.379853 -0.570725 -0.179833 0.016602 -0.375203 -0.306574 -0.264262 0.282350 0.243461 0.189642 0.194027 0.197915 0.191980 0.198515 0.209855 0.187314 0.192352 0.185187 -0.00000 -6.3261 -1.2599 -0.3373 6.4591 -126.0860 -126.2866 -115.7860 22.2003 -3.7796 1.0958 -3.3665 -3.5671 6.9335 22.2003 -3.7796 1.0958 -110.2720 -18.2144 8.1068 -26.1221 9.5169 0.9106 -12.7528 7.9665 -13.5587 -6.1954 -4181.0001 -1559.7554 -905.1271 361.2791 -41.2978 192.9868 -5.9418 -7.3380 22.8370 -823.4699 -887.3690 -407.4551 -27.9632 -1.0538 22.4244 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON26 ALCAMI 2024-09-17T00:00:00.000 0 Electronic spectrum Methidathion CONF22 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2181.9572259 RMSD=3.784e-09 PG=C01 [X(C6H11N2O4P1S3)] 0 1.1310507355 0.0159670319 -1.971542833 0 -2.6545515027 -0.2744202253 1.3719305941 0 3.7814379848 0.7222609332 -0.0058008755 0 2.0564033784 -0.1833299336 -0.0833341834 0 2.0098699276 -1.7725555636 0.1253861258 0 0.9699602414 0.2783527452 1.023816866 0 -3.3381714763 2.0051634963 0.2074144204 0 -1.0695108561 -2.3696757784 0.731221626 0 -1.3182173089 -0.6352257967 -0.7932776257 0 -1.9236895713 0.5951265491 -0.9730770903 0 -0.3716190669 -1.0754953829 -1.7835287588 0 -1.5221050939 -1.2980027201 0.3899633132 0 -2.6288970458 0.898026197 0.0570761326 0 2.2676391701 -2.3912441355 1.4177810758 0 0.6896201216 1.6743404137 1.294868836 0 -3.3101268436 2.9505699106 -0.8969402936 0 -0.0574209449 -2.0849825087 -1.5339923553 0 -0.8301829727 -1.0561360827 -2.7724577374 0 2.1989562685 -3.46309073 1.2445137725 0 1.5131306594 -2.07645638 2.1387238063 0 3.2692225445 -2.1312407694 1.7664817881 0 -0.0882043191 1.6770533822 2.055815918 0 0.3314478355 2.1730342037 0.3917243361 0 1.5825580517 2.173622992 1.6747613295 0 -2.2879114416 3.2906762814 -1.0707921847 0 -3.941427104 3.7752483639 -0.5753095921 0 -3.7133312758 2.4828483697 -1.7967158705 Gaussian 16 17-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 75 C1[X(C6H11N2O4PS3)] 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 0 0 0 0 0 0 0 0 0 0 0 0 291.24396099999996 AuxInfo=1/0/N:11;12;13;14;15;16;9;10;5;6;7;8;4;1;2;3;17;18;19;20;21;22;23;24;25;26;27/rA:27nS0S0S0P0O0O0O0O0N0N0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1311,.016,-1.9715;-2.6546,-.2744,1.3719;3.7814,.7223,-.0058;2.0564,-.1833,-.0833;2.0099,-1.7726,.1254;.97,.2784,1.0238;-3.3382,2.0052,.2074;-1.0695,-2.3697,.7312;-1.3182,-.6352,-.7933;-1.9237,.5951,-.9731;-.3716,-1.0755,-1.7835;-1.5221,-1.298,.39;-2.6289,.898,.0571;2.2676,-2.3912,1.4178;.6896,1.6743,1.2949;-3.3101,2.9506,-.8969;-.0574,-2.085,-1.534;-.8302,-1.0561,-2.7725;2.199,-3.4631,1.2445;1.5131,-2.0765,2.1387;3.2692,-2.1312,1.7665;-.0882,1.6771,2.0558;.3314,2.173,.3917;1.5826,2.1736,1.6748;-2.2879,3.2907,-1.0708;-3.9414,3.7752,-.5753;-3.7133,2.4828,-1.7967; 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 Methidathion CONF22 octanol Redundant internal coordinates found in file. (old form). 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 32 32 32 31 16 16 16 16 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 1 0 0 0 0 2 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 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 851 A 755 A 755 1105 851 78 78 1822.9652953497 27 27 27 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 -0.0346297311 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.059044 0.000000 3.374544 6.656837 0.000000 2.112186 4.931449 1.949833 0.000000 2.892792 5.055206 3.062641 1.603548 0.000000 3.011142 3.682910 3.026809 1.618423 2.468768 0.000000 5.355250 2.649516 7.237412 5.828849 6.548239 4.712578 0.000000 4.223588 2.704248 5.799567 3.900634 3.194711 3.355162 4.955846 0.000000 2.794866 2.569844 5.335670 3.477973 3.635055 3.061407 3.471780 2.322557 0.000000 3.265547 2.605635 5.787942 4.151961 4.720745 3.530034 2.320027 3.524813 1.383001 0.000000 1.866723 3.976233 4.862111 3.095467 3.130709 3.393218 4.717494 2.913061 1.438917 2.420069 0.000000 3.787145 1.815053 5.689083 3.777860 3.573521 3.016133 3.773901 1.212346 1.371460 2.367084 2.469250 0.000000 4.362400 1.761854 6.413052 4.810518 5.353021 3.777613 1.323414 3.682938 2.189028 1.284633 3.518226 2.481601 0.000000 4.309758 5.358265 3.743272 2.678218 1.455852 2.994316 7.226237 3.407110 4.564071 5.674667 4.352616 4.075997 6.053667 0.000000 3.689784 3.871316 3.486766 2.686723 3.871930 1.449428 4.185105 4.445932 3.704843 3.624592 4.261966 3.813844 3.625928 4.362824 0.000000 5.430536 3.997264 7.486640 6.267610 7.187171 5.399000 1.454022 5.998023 4.103216 2.734249 5.062615 4.785761 2.363717 8.062530 4.736113 0.000000 2.453142 4.297396 4.995280 3.192013 2.669239 3.630875 5.524954 2.497313 2.059141 3.313694 1.086303 2.542881 4.247626 3.769969 4.763721 6.028492 0.000000 2.374301 4.595145 5.664286 4.040490 4.120274 4.408296 4.953908 3.749458 2.081465 2.675854 1.090246 3.246254 3.880771 5.379323 5.129176 5.071625 1.785912 0.000000 4.856674 5.808648 4.645934 3.541233 2.036200 3.944304 7.850934 3.484523 4.951760 6.195405 4.634384 4.389096 6.613435 1.087931 5.354795 8.721861 3.835429 5.577201 0.000000 4.628014 4.604876 4.192496 2.969278 2.095861 2.661424 6.627572 2.955855 4.323229 5.350925 4.465229 3.588427 5.507921 1.090015 3.931760 7.599346 3.994440 5.536414 1.786819 0.000000 4.811975 6.220495 3.397914 2.947390 2.099481 3.412374 7.949729 4.466903 5.462146 6.473376 5.193544 5.054296 6.847360 1.091954 4.621603 8.729631 4.686345 6.209907 1.786546 1.795947 0.000000 4.523871 3.295768 4.487318 3.554762 4.475296 2.034969 3.753203 4.369614 3.870000 3.703210 4.732591 3.698932 3.325201 4.744274 1.088145 4.552076 5.200056 5.597596 5.684223 4.081664 5.085188 0.000000 3.298081 3.983344 3.763669 2.958649 4.296012 2.096916 3.678078 4.765937 3.465826 3.072152 3.972276 3.934941 3.240567 5.063029 1.092086 3.940341 4.689383 4.667866 5.998395 4.744107 5.389551 1.786423 0.000000 4.260853 4.902828 3.125030 2.978365 4.260925 2.095484 5.137613 5.344652 4.732372 4.668669 5.131798 4.831338 4.688327 4.623136 1.091302 5.581726 5.578651 6.002534 5.686616 4.275892 4.624403 1.784161 1.792055 0.000000 4.819167 4.337192 6.675924 5.649501 6.748191 4.906649 2.095090 6.063938 4.053397 2.721800 4.821164 4.876089 2.667046 7.696120 4.132141 1.091248 5.838437 4.890339 8.432437 7.318130 8.266139 4.149478 3.201425 4.875080 0.000000 6.466196 4.674143 8.323924 7.203218 8.166213 6.237564 2.027258 6.907606 5.136246 3.787170 6.142722 5.702872 3.225067 8.974995 5.418300 1.087235 7.095554 6.152201 9.664865 8.447522 9.610623 5.115913 4.664730 6.175956 1.792882 0.000000 5.439127 4.331728 7.904341 6.582858 7.386337 5.894779 2.094150 6.076779 4.057813 2.728496 4.881498 4.886499 2.669120 8.358336 5.440364 1.091299 5.856602 4.667872 8.919552 7.974387 9.096277 5.350967 4.609283 6.339812 1.792030 1.792808 0.000000 C6H11N2O4PS3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 291.24396099999996 AuxInfo=1/0/N:11;12;13;14;15;16;9;10;5;6;7;8;4;1;2;3;17;18;19;20;21;22;23;24;25;26;27/rA:27nS0S0S0P0O0O0O0O0N0N0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0718,-1.0314,1.6959;-2.5055,1.3943,-.9333;3.4637,-1.5366,-.6303;2.0239,-.3507,-.0624;2.3819,1.1605,.3368;.8597,-.0855,-1.1549;-3.748,-.9269,-.6359;-.4439,2.65,.2856;-1.1288,.5765,1.0766;-2.0266,-.4495,.8445;-.1049,.3696,2.0663;-1.1542,1.6683,.247;-2.7821,-.1614,-.1538;2.7923,2.1459,-.6532;.236,-1.164,-1.8955;-3.964,-2.1999,.0327;.4554,1.2933,2.1796;-.5568,.083,3.0162;2.9967,3.0542,-.0902;1.9852,2.3171,-1.3655;3.6966,1.8108,-1.1654;-.5146,-.6932,-2.5272;-.2398,-1.8701,-1.2116;.9747,-1.6756,-2.5148;-3.0618,-2.8107,-.028;-4.7824,-2.6658,-.5106;-4.2387,-2.0301,1.0751; 0.5861060 0.2591753 0.2332972 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= 755 RedAO= T EigKep= 6.12D-06 NBF= 755 NBsUse= 755 1.00D-06 EigRej= -1.00D+00 NBFU= 755 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= 840 838 839 840 840 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -2181.96028450059 -2182.04800801606 -0.087723515476 -2182.04416210452 0.003845911538 -2182.05066544601 -0.006503341487 -2182.05075863178 -0.000093185767 -2182.05077289133 -0.000014259556 -2182.05077487894 -0.000001987605 -2182.05077502174 -0.000000142797 -2182.05077504884 -0.000000027101 -2182.05077505035 -0.000000001515 -2182.05077505045 -0.000000000097 -2182.05077505059 -0.000000000145 -2182.05077505 12 2.176943258147e+03 -8.811599013069e+03 2.629671464234e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414114678 LenY= 1413389626 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. PT11933.100S 2024-09-17T04:15:30.000 -88.89792 -88.86877 -88.81530 -77.18555 -19.19291 -19.16555 -19.16469 -19.12876 -14.41106 -14.36233 -10.32276 -10.31206 -10.25555 -10.22740 -10.22420 -10.22252 -7.98360 -7.95448 -7.90259 -6.66395 -5.94636 -5.94346 -5.93911 -5.91782 -5.91442 -5.90931 -5.86597 -5.86003 -5.85968 -4.82654 -4.82609 -4.82425 -1.11817 -1.08816 -1.08092 -1.04112 -1.03942 -0.88471 -0.81610 -0.79583 -0.75580 -0.73001 -0.70556 -0.70218 -0.67730 -0.64700 -0.58347 -0.56741 -0.53635 -0.52634 -0.52068 -0.51232 -0.48946 -0.48428 -0.47889 -0.46889 -0.46299 -0.44766 -0.44505 -0.44214 -0.43515 -0.42342 -0.40327 -0.39647 -0.38071 -0.37733 -0.35707 -0.35455 -0.34192 -0.33709 -0.32755 -0.31259 -0.30047 -0.29844 -0.28072 -0.25955 -0.25148 -0.24532 -0.03478 -0.02659 -0.01719 -0.01524 -0.00130 0.00192 0.00970 0.01119 0.01533 0.02731 0.02884 0.03265 0.03549 0.03939 0.04427 0.04912 0.05036 0.05564 0.06053 0.06655 0.06688 0.07093 0.07448 0.07862 0.08665 0.08811 0.09150 0.09634 0.09881 0.10194 0.10420 0.10801 0.11035 0.11588 0.11791 0.12457 0.12603 0.13280 0.13568 0.13685 0.14259 0.14492 0.14896 0.15274 0.15474 0.16452 0.16609 0.16893 0.17182 0.17503 0.17848 0.18649 0.18859 0.19212 0.19547 0.19710 0.20344 0.21022 0.21233 0.21840 0.21963 0.22205 0.22445 0.23121 0.23302 0.24208 0.24487 0.24686 0.25212 0.25558 0.25736 0.25971 0.26292 0.26894 0.27012 0.27832 0.28157 0.28431 0.28733 0.28947 0.29604 0.29748 0.29955 0.30468 0.31064 0.31319 0.31805 0.31970 0.32389 0.32456 0.33165 0.33598 0.33805 0.34326 0.34658 0.34942 0.35401 0.35928 0.36333 0.36882 0.37049 0.37756 0.38345 0.39028 0.39202 0.39600 0.39844 0.40805 0.41410 0.42407 0.42799 0.43390 0.44203 0.44656 0.45031 0.45437 0.45827 0.46364 0.46862 0.47787 0.48280 0.49120 0.49187 0.49708 0.50558 0.50978 0.51423 0.51898 0.52381 0.52930 0.53680 0.53880 0.55330 0.55642 0.55939 0.57256 0.58405 0.58615 0.58889 0.59004 0.59715 0.59853 0.60603 0.61610 0.62589 0.62875 0.64027 0.64065 0.64559 0.65050 0.65784 0.66308 0.67151 0.67834 0.68340 0.69310 0.70073 0.70283 0.70604 0.71329 0.71542 0.72375 0.73060 0.73385 0.74058 0.75631 0.75895 0.76272 0.76730 0.77103 0.78184 0.78756 0.79140 0.80225 0.81206 0.81703 0.82785 0.83301 0.83899 0.84620 0.85620 0.86335 0.86888 0.87512 0.87951 0.89350 0.90234 0.90532 0.91797 0.92322 0.92581 0.93722 0.94296 0.94678 0.95592 0.96769 0.97854 0.98155 0.98971 0.99355 0.99767 1.00456 1.01291 1.01692 1.02273 1.02468 1.02875 1.04066 1.04552 1.04736 1.05391 1.06446 1.07081 1.07354 1.07603 1.08047 1.08320 1.08923 1.10021 1.10433 1.10726 1.11304 1.11462 1.12050 1.12324 1.13283 1.13706 1.14374 1.14804 1.15874 1.16123 1.16566 1.16957 1.17600 1.18064 1.18531 1.19240 1.19916 1.20089 1.20506 1.21084 1.22023 1.22337 1.22694 1.23231 1.24249 1.25430 1.25833 1.26200 1.27455 1.27847 1.29292 1.30397 1.31162 1.32245 1.33226 1.33486 1.34238 1.34518 1.34975 1.35982 1.36188 1.37059 1.37587 1.37910 1.38710 1.40213 1.41034 1.41792 1.42171 1.44301 1.44733 1.45919 1.47478 1.48237 1.49071 1.49570 1.50309 1.53115 1.53459 1.54168 1.54791 1.55709 1.56451 1.56519 1.59477 1.60247 1.60934 1.62563 1.63664 1.64586 1.65387 1.67949 1.67979 1.68676 1.69988 1.70748 1.71621 1.72611 1.73658 1.74978 1.76037 1.77002 1.77793 1.79146 1.81898 1.82302 1.82693 1.83287 1.84834 1.86091 1.86305 1.88674 1.89027 1.89647 1.90531 1.91712 1.92709 1.93186 1.94210 1.95704 1.96371 1.96770 1.98335 1.99233 2.00068 2.00326 2.00861 2.02240 2.02405 2.03401 2.03773 2.04640 2.05430 2.06052 2.08745 2.08902 2.10633 2.11773 2.12212 2.13815 2.14901 2.15778 2.16526 2.16725 2.17572 2.18293 2.19404 2.20115 2.21269 2.23380 2.25160 2.25389 2.28257 2.29452 2.30329 2.32253 2.33327 2.33840 2.34289 2.35832 2.37208 2.40081 2.41578 2.44375 2.47242 2.47518 2.48605 2.50553 2.51219 2.52317 2.56271 2.58292 2.58787 2.64238 2.69943 2.71352 2.72148 2.74978 2.75399 2.77287 2.77810 2.80976 2.81769 2.84589 2.85362 2.85838 2.87560 2.89200 2.89674 2.91408 2.93448 2.94410 2.96262 2.97076 2.97408 2.99440 2.99786 3.01039 3.02630 3.02907 3.03988 3.04976 3.06576 3.07284 3.08646 3.10654 3.12198 3.12715 3.13027 3.14513 3.17380 3.18240 3.19121 3.24048 3.26334 3.27977 3.29185 3.29915 3.30419 3.33464 3.34062 3.34478 3.35373 3.36122 3.36367 3.37661 3.38299 3.39266 3.41430 3.46626 3.47833 3.48991 3.52779 3.54683 3.55078 3.56726 3.57919 3.58633 3.59303 3.60402 3.62667 3.63890 3.65108 3.65837 3.68516 3.69083 3.70039 3.70434 3.73112 3.74918 3.76128 3.76908 3.80024 3.80719 3.81516 3.83196 3.84591 3.86160 3.88060 3.89268 3.90099 3.91247 3.95923 3.96859 4.04928 4.08285 4.10214 4.13383 4.16534 4.16980 4.17629 4.20378 4.21666 4.21778 4.23098 4.25949 4.26512 4.27623 4.28145 4.29174 4.31396 4.32029 4.34020 4.34362 4.34992 4.36449 4.37969 4.39283 4.40769 4.41746 4.43043 4.44321 4.45238 4.47030 4.47756 4.48475 4.48949 4.49511 4.51087 4.52005 4.53039 4.54106 4.56550 4.58953 4.60713 4.64200 4.68894 4.70267 4.72582 4.73132 4.73882 4.77731 4.80094 4.81486 4.81838 4.83250 4.84186 4.86068 4.91788 4.95245 4.98381 5.01556 5.02431 5.04038 5.06025 5.07000 5.07887 5.10014 5.10899 5.12672 5.14515 5.16433 5.19326 5.21173 5.23006 5.25627 5.26730 5.28887 5.30128 5.31628 5.32776 5.37678 5.38310 5.42265 5.43138 5.45030 5.46096 5.47099 5.51254 5.52771 5.55651 5.56647 5.58991 5.62059 5.63197 5.63702 5.65106 5.65724 5.66365 5.69951 5.73012 5.76284 5.77208 5.79945 5.81545 5.83076 5.85213 5.85477 5.88105 5.92110 5.92875 5.98666 5.99032 6.02281 6.25818 6.29210 6.32492 6.35319 6.41866 6.42584 6.50608 6.64979 6.80473 6.92417 7.15622 7.17757 7.24423 7.26364 7.27665 7.28195 7.29540 7.33514 7.33814 7.35048 7.35410 7.38454 7.42744 7.59573 7.62322 7.72107 7.87332 7.88432 7.90434 7.91358 7.93086 7.94848 7.96654 7.99399 8.00406 8.02954 8.06294 8.11551 8.14083 8.14613 8.17363 8.18988 8.26547 8.55987 10.16833 10.44954 10.52639 10.56489 10.73743 10.78197 10.91053 10.98588 11.38667 11.92162 14.22875 14.23928 14.32242 14.38965 14.39272 14.39810 14.40238 14.41220 14.43272 14.45344 14.46954 14.50129 14.51843 14.52183 14.69032 14.71003 14.76683 14.80177 14.87312 14.91072 14.94608 15.05207 15.06904 17.43446 17.45416 17.48701 17.53572 17.76974 17.81343 17.90684 17.93187 17.94214 24.26503 24.27559 24.28590 24.30986 25.00397 25.08194 36.06920 36.26764 50.13451 50.15047 50.24015 50.43968 164.05568 189.32546 189.35945 189.50827 1-A. Mulliken charges: 1 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 S S S P O O O O N N C C C C C C H H H H H H H H H H H -0.403609 -0.384978 -0.689769 1.012192 -0.440268 -0.444662 -0.507268 -0.698449 0.329433 -0.890592 -0.035417 0.792679 0.803348 -0.167002 -0.192742 -0.078543 0.221481 0.176587 0.170648 0.184268 0.175350 0.179554 0.177013 0.183459 0.183983 0.167970 0.175332 -0.00000 -6.3683 -1.1193 -0.3084 6.4733 -124.9951 -125.7090 -114.9515 21.9606 -3.0805 0.9680 -3.1100 -3.8238 6.9337 21.9606 -3.0805 0.9680 -110.4965 -17.5505 8.2574 -25.5519 10.4189 0.6102 -12.3162 8.2661 -12.8840 -5.7925 -4152.6818 -1558.5945 -902.7061 355.7273 -32.7698 188.0076 -5.7474 -5.6417 21.9511 -823.5277 -881.5237 -406.6027 -25.7497 1.3063 21.7202 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON26 ALCAMI 2024-09-17T00:00:00.000 0 Single Point Methidathion CONF22 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2182.0507751 RMSD=3.112e-09 Dipole=-2.3088793,1.0728735,-0.0643648 Quadrupole=-9.2631721,5.722575,3.5405972,-12.1126559,8.8848317,1.0672173 PG=C01 [X(C6H11N2O4P1S3)] 0 1.1310507355 0.0159670319 -1.971542833 0 -2.6545515027 -0.2744202253 1.3719305941 0 3.7814379848 0.7222609332 -0.0058008755 0 2.0564033784 -0.1833299336 -0.0833341834 0 2.0098699276 -1.7725555636 0.1253861258 0 0.9699602414 0.2783527452 1.023816866 0 -3.3381714763 2.0051634963 0.2074144204 0 -1.0695108561 -2.3696757784 0.731221626 0 -1.3182173089 -0.6352257967 -0.7932776257 0 -1.9236895713 0.5951265491 -0.9730770903 0 -0.3716190669 -1.0754953829 -1.7835287588 0 -1.5221050939 -1.2980027201 0.3899633132 0 -2.6288970458 0.898026197 0.0570761326 0 2.2676391701 -2.3912441355 1.4177810758 0 0.6896201216 1.6743404137 1.294868836 0 -3.3101268436 2.9505699106 -0.8969402936 0 -0.0574209449 -2.0849825087 -1.5339923553 0 -0.8301829727 -1.0561360827 -2.7724577374 0 2.1989562685 -3.46309073 1.2445137725 0 1.5131306594 -2.07645638 2.1387238063 0 3.2692225445 -2.1312407694 1.7664817881 0 -0.0882043191 1.6770533822 2.055815918 0 0.3314478355 2.1730342037 0.3917243361 0 1.5825580517 2.173622992 1.6747613295 0 -2.2879114416 3.2906762814 -1.0707921847 0 -3.941427104 3.7752483639 -0.5753095921 0 -3.7133312758 2.4828483697 -1.7967158705