Gaussian 16 GINC-HAMILTON32 ALCAMI Optimization Dimethoate CONF61 octanol EM64L-G16RevC.01 17-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 24 24 60 60 360 (5D, 7F) 6-311+G(d,p) 66 66 C1[X(C5H12NO3PS2)] C1[X(C5H12NO3PS2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 217.1621609999999 0 1 AuxInfo=1/0/N:8;9;10;11;12;7;4;5;6;3;1;2;13;14;15;16;17;18;19;20;21;22;23;24/rA:24nS0S0P0O0O0O0N0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.6897,.3731,1.3873;-2.429,1.3844,1.1697;-1.1929,.0658,.5306;-.96,-.0522,-1.0447;-1.5416,-1.4756,.7747;2.3652,-1.5213,-1.6552;2.1832,.6889,-1.2671;1.6775,-.891,.5219;2.0863,-.5918,-.91;-1.009,1.1165,-1.8701;-1.8446,-1.9341,2.0948;2.5848,1.0938,-2.5922;2.5867,-1.0022,1.1193;1.1684,-1.8532,.5516;1.9509,1.4074,-.6003;-.6213,.8235,-2.8417;-.4007,1.9295,-1.4741;-2.0359,1.4621,-1.9809;-2.7012,-1.4016,2.5097;-.9899,-1.8175,2.763;-2.0868,-2.9902,2.0095;2.389,2.1564,-2.7041;2.0218,.5619,-3.3582;3.6479,.9222,-2.7675; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6489037/Gau-613222.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6489037/" 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 Dimethoate CONF61 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 32 32 31 16 16 16 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 0 0 1 0 0 0 2 0 0 0 0 0 1 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 (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 1 1 2 3 3 4 5 6 7 7 7 8 8 8 10 10 10 11 11 11 12 12 12 3 8 3 4 5 10 11 9 9 12 15 9 13 14 16 17 18 19 20 21 22 23 24 2.0911 1.8228 1.9171 1.5968 1.5991 1.4316 1.43 1.2235 1.3331 1.4426 1.0074 1.5189 1.0936 1.089 1.0864 1.0899 1.0891 1.0906 1.0912 1.0869 1.0863 1.0893 1.0911 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 3 1 1 1 2 2 4 3 3 9 9 12 1 1 1 9 9 13 6 6 7 4 4 4 16 16 17 5 5 5 19 19 20 7 7 7 22 22 23 1 3 3 3 3 3 3 4 5 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 8 2 4 5 4 5 5 10 11 12 15 15 9 13 14 13 14 14 7 8 8 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 101.037 110.0504 106.4838 105.9875 118.2797 118.1322 96.382 120.2276 119.7487 122.4081 119.417 118.162 117.1842 105.1717 110.2712 108.1361 108.9986 106.4949 123.3728 119.0728 117.4725 106.4531 112.3552 110.486 109.0806 109.3381 109.0591 111.1686 111.4125 106.6346 109.2798 109.2254 109.0491 108.6055 111.4076 112.0073 108.1837 108.233 108.2857 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 8 8 8 3 3 3 1 2 5 1 2 4 3 3 3 3 3 3 12 12 15 15 9 9 9 15 15 15 1 1 13 13 14 14 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 5 5 5 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 3 3 3 8 8 8 4 4 4 5 5 5 10 10 10 11 11 11 9 9 9 9 12 12 12 12 12 12 9 9 9 9 9 9 2 4 5 9 13 14 10 10 10 11 11 11 16 17 18 19 20 21 6 8 6 8 22 23 24 22 23 24 6 7 6 7 6 7 -175.4073 -46.0646 55.7863 76.589 -163.29 -48.8488 -90.2945 34.1213 160.9143 70.6165 -53.274 179.8275 168.398 49.0568 -72.9867 58.7163 -63.4367 177.6785 2.2482 178.9188 -179.0815 -2.4109 168.223 49.1676 -72.2954 -10.4632 -129.5186 109.0184 -157.355 25.8261 84.1024 -92.7165 -31.2866 151.8945 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 372 A 360 A 570 372 1168.1507587054 24 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= 360 RedAO= T EigKep= 1.62D-05 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Berny optimization. local minimum Step number 20 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00098 0.00189 0.00502 0.00825 0.01535 0.01730 0.01815 0.02377 0.02636 0.03596 0.04826 0.05483 0.07035 0.07521 0.07748 0.10202 0.10261 0.10715 0.10752 0.12351 0.12473 0.13566 0.13785 0.14893 0.15492 0.15837 0.15939 0.15960 0.15985 0.16007 0.16020 0.16032 0.16382 0.16920 0.20656 0.21473 0.21983 0.22955 0.24481 0.24901 0.25070 0.25514 0.26355 0.28701 0.33517 0.34432 0.34662 0.34710 0.34771 0.34834 0.34896 0.34944 0.35085 0.35193 0.35232 0.35875 0.38145 0.39993 0.40925 0.41389 0.46522 0.49873 0.51358 0.57538 0.67880 0.94839 -5.66683091e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 4.02502 3.49522 3.68000 3.04143 3.04201 2.74220 2.74296 2.33535 2.53063 2.75198 1.90838 2.88442 2.06656 2.05774 2.05535 2.06293 2.06138 2.06249 2.06439 2.05629 2.05848 2.06488 2.06531 1.74500 1.93616 1.85422 1.84484 2.06253 2.06630 1.66910 2.12282 2.12149 2.13086 2.07272 2.07339 2.06210 1.82809 1.91048 1.88719 1.88520 1.88353 2.14884 2.06991 2.06321 1.84094 1.93965 1.91707 1.91950 1.92398 1.92136 1.92354 1.93142 1.84022 1.92515 1.92292 1.91903 1.89403 1.93137 1.93612 1.90603 1.90328 1.89268 3.11436 -0.90619 0.85380 1.30578 -2.87644 -0.86070 -1.49833 0.68895 2.89679 1.23964 -0.94232 3.13577 2.97445 0.89484 -1.23561 1.12631 -1.00780 -3.08208 0.07083 -3.12477 3.09134 -0.10425 3.03339 0.94232 -1.15925 0.01292 -2.07815 2.10347 -2.70556 0.48754 1.50748 -1.58260 -0.52660 2.66651 -0.00001 0.00001 0.00002 -0.00001 -0.00000 0.00001 0.00000 -0.00001 -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 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -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 -0.00002 0.00001 0.00003 0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00005 -0.00001 0.00002 0.00001 -0.00002 -0.00001 0.00001 -0.00003 -0.00001 -0.00002 0.00001 0.00001 -0.00002 -0.00003 0.00001 -0.00001 0.00002 0.00002 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00014 0.00012 0.00015 -0.00001 -0.00006 -0.00004 0.00008 0.00007 0.00006 -0.00007 -0.00006 -0.00004 0.00008 0.00009 0.00009 0.00017 0.00018 0.00018 -0.00008 -0.00006 -0.00011 -0.00009 0.00012 0.00011 0.00012 0.00015 0.00014 0.00015 0.00015 0.00014 0.00021 0.00020 0.00018 0.00017 -0.00006 0.00000 0.00003 -0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00006 -0.00001 -0.00002 0.00001 0.00002 -0.00000 -0.00000 -0.00001 -0.00003 0.00000 0.00001 -0.00000 -0.00001 -0.00001 -0.00003 0.00004 0.00001 0.00001 -0.00003 -0.00000 0.00002 -0.00001 0.00003 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00028 -0.00028 -0.00028 -0.00018 -0.00015 -0.00016 -0.00017 -0.00018 -0.00017 0.00002 0.00002 -0.00000 -0.00011 -0.00011 -0.00012 0.00015 0.00013 0.00014 0.00002 -0.00008 0.00010 0.00000 0.00002 0.00003 0.00003 -0.00006 -0.00005 -0.00005 0.00010 0.00020 0.00009 0.00018 0.00006 0.00015 -0.00008 0.00001 0.00006 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00000 0.00002 -0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00002 -0.00000 -0.00001 0.00001 -0.00003 -0.00004 -0.00002 0.00002 0.00000 -0.00003 -0.00004 -0.00001 0.00003 0.00003 0.00003 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00003 0.00001 -0.00001 -0.00001 -0.00002 -0.00000 0.00000 -0.00002 0.00000 0.00002 0.00001 -0.00014 -0.00015 -0.00013 -0.00019 -0.00020 -0.00019 -0.00009 -0.00011 -0.00012 -0.00005 -0.00004 -0.00004 -0.00003 -0.00002 -0.00003 0.00032 0.00031 0.00032 -0.00006 -0.00014 -0.00001 -0.00009 0.00014 0.00014 0.00015 0.00010 0.00010 0.00010 0.00026 0.00034 0.00030 0.00038 0.00024 0.00032 4.02494 3.49523 3.68005 3.04144 3.04203 2.74220 2.74294 2.33534 2.53063 2.75200 1.90837 2.88442 2.06656 2.05773 2.05535 2.06292 2.06138 2.06249 2.06439 2.05629 2.05848 2.06487 2.06530 1.74499 1.93614 1.85422 1.84486 2.06253 2.06629 1.66911 2.12279 2.12145 2.13084 2.07273 2.07340 2.06208 1.82805 1.91047 1.88722 1.88523 1.88356 2.14882 2.06993 2.06321 1.84095 1.93966 1.91707 1.91948 1.92397 1.92136 1.92354 1.93145 1.84023 1.92514 1.92291 1.91901 1.89403 1.93137 1.93610 1.90604 1.90329 1.89269 3.11422 -0.90634 0.85367 1.30559 -2.87664 -0.86090 -1.49842 0.68883 2.89668 1.23959 -0.94236 3.13572 2.97443 0.89482 -1.23564 1.12663 -1.00749 -3.08177 0.07077 -3.12491 3.09133 -0.10435 3.03353 0.94246 -1.15910 0.01302 -2.07805 2.10357 -2.70531 0.48787 1.50778 -1.58222 -0.52636 2.66682 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000004 0.001099 0.000314 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.695862e-09 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 1 1 2 3 3 4 5 6 7 7 7 8 8 8 10 10 10 11 11 11 12 12 12 3 8 3 4 5 10 11 9 9 12 15 9 13 14 16 17 18 19 20 21 22 23 24 2.1299 1.8496 1.9474 1.6095 1.6098 1.4511 1.4515 1.2358 1.3391 1.4563 1.0099 1.5264 1.0936 1.0889 1.0876 1.0917 1.0908 1.0914 1.0924 1.0881 1.0893 1.0927 1.0929 -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 3 1 1 1 2 2 4 3 3 9 9 12 1 1 1 9 9 13 6 6 7 4 4 4 16 16 17 5 5 5 19 19 20 7 7 7 22 22 23 1 3 3 3 3 3 3 4 5 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 8 2 4 5 4 5 5 10 11 12 15 15 9 13 14 13 14 14 7 8 8 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 99.981 110.934 106.2391 105.7018 118.1745 118.3904 95.6323 121.6285 121.5521 122.0892 118.758 118.7967 118.1499 104.7419 109.4627 108.1279 108.014 107.9184 123.1192 118.5974 118.2132 105.4784 111.134 109.8398 109.9791 110.2361 110.0856 110.2105 110.6623 105.4366 110.3028 110.175 109.9524 108.5201 110.6593 110.9314 109.2077 109.0497 108.4426 -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 8 8 8 3 3 3 1 2 5 1 2 4 3 3 3 3 3 3 12 12 15 15 9 9 9 15 15 15 1 1 13 13 14 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 5 5 5 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 3 3 3 8 8 8 4 4 4 5 5 5 10 10 10 11 11 11 9 9 9 9 12 12 12 12 12 12 9 9 9 9 9 2 4 5 9 13 14 10 10 10 11 11 11 16 17 18 19 20 21 6 8 6 8 22 23 24 22 23 24 6 7 6 7 6 178.4398 -51.9206 48.9193 74.8157 -164.8076 -49.3146 -85.848 39.4738 165.9741 71.0262 -53.991 179.6661 170.4237 51.2706 -70.795 64.5329 -57.7429 -176.5905 4.0581 -179.036 177.1208 -5.9732 173.8003 53.9911 -66.4202 0.7402 -119.0691 120.5197 -155.0174 27.9339 86.3722 -90.6766 -30.1717 -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 -0.0272200793 PCM SMD-Coulomb. 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0.9748442 0.4489550 0.3883654 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= 372 369 370 372 372 MxSgAt= 24 MxSgA2= 24. 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= 360 RedAO= T EigKep= 1.67D-05 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 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= 371 371 371 371 371 MxSgAt= 24 MxSgA2= 24. 1 4.66172275e-01 2.71425625e-01 1.09509358e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 15 8 8 8 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.005485843 0.007043307 0.009961153 -0.011961095 0.011202916 0.005494096 0.002790306 -0.002442277 -0.000884465 0.001227010 -0.005961928 -0.002911113 -0.000274324 -0.004588493 -0.006323950 0.003279336 -0.013677567 -0.010952928 0.000396640 0.004329358 0.000276927 0.002750228 -0.006362503 0.001643715 -0.001719769 0.005866402 0.009789175 -0.000138531 0.008538398 -0.009681807 -0.003248423 -0.006627070 0.011313195 0.001757198 0.004016950 -0.007139064 0.000880049 0.000790227 -0.000219521 -0.001279526 -0.000066689 -0.001440634 -0.001286891 0.000753588 0.001750820 0.000788964 -0.001549290 -0.000866714 0.001442762 0.000001311 0.001854596 -0.001883512 -0.000429174 0.000385981 -0.001317100 0.000945979 -0.000595090 0.001954128 0.000587126 -0.000189208 -0.000049192 -0.001245024 -0.001467508 -0.000383133 0.002633017 0.000095618 -0.001259780 -0.002265417 -0.000237843 0.002048811 -0.001493147 0.000344569 0.013677567 0.004704938 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1616.25514153995 -1616.25514203753 -0.000000497576 -1616.25514203883 -0.000000001306 -1616.25514204414 -0.000000005309 -1616.25514204460 -0.000000000455 -1616.25514204467 -0.000000000077 -1616.25514204466 0.000000000011 -1616.25514204 7 1.612670647013e+03 -6.138389172537e+03 1.752946246987e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415293661 LenY= 1415154836 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) PT29578.300S 2024-09-17T11:13:02.000 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 S S P O O O N C C C C C H H H H H H H H H H H H 0.303145 -0.188998 -0.173675 -0.086971 -0.106442 -0.458201 -0.207301 -0.493650 0.029561 -0.454368 -0.398599 -0.304446 0.264264 0.274373 0.311776 0.193450 0.191913 0.208932 0.196709 0.193483 0.191735 0.164994 0.174344 0.173973 -0.00000 -88.87307 -88.82145 -77.20077 -19.17099 -19.17054 -19.10331 -14.34794 -10.28748 -10.22929 -10.22912 -10.22045 -10.19953 -7.95952 -7.90931 -6.68319 -5.92311 -5.91953 -5.91366 -5.87369 -5.86604 -5.86579 -4.84515 -4.84498 -4.84332 -1.09329 -1.05200 -1.04988 -0.93482 -0.81754 -0.77063 -0.72407 -0.71549 -0.69909 -0.67388 -0.59449 -0.57700 -0.52717 -0.52241 -0.50317 -0.49145 -0.47382 -0.47008 -0.46237 -0.44781 -0.44745 -0.43650 -0.41919 -0.40102 -0.39817 -0.38260 -0.37309 -0.36727 -0.35013 -0.32759 -0.31438 -0.29420 -0.27431 -0.27061 -0.25915 -0.25507 -0.02575 -0.01094 0.00258 0.00329 0.00817 0.01453 0.01867 0.02472 0.03403 0.03769 0.04510 0.04677 0.05142 0.05995 0.06472 0.06860 0.07087 0.07760 0.08141 0.08601 0.09134 0.09268 0.09496 0.10296 0.10440 0.11099 0.11398 0.11877 0.12090 0.12980 0.13611 0.14304 0.14409 0.15329 0.15718 0.15969 0.16553 0.17421 0.17676 0.17995 0.18606 0.19833 0.20018 0.20389 0.20868 0.21557 0.21983 0.22514 0.23265 0.23691 0.23850 0.24082 0.25412 0.25897 0.26582 0.27393 0.27748 0.28508 0.28867 0.29201 0.29301 0.30270 0.31125 0.32178 0.32482 0.33025 0.33624 0.33848 0.34626 0.35007 0.35217 0.35761 0.36782 0.37377 0.37942 0.38164 0.39097 0.42064 0.42450 0.44474 0.45121 0.46403 0.47116 0.48032 0.48930 0.51426 0.52569 0.53146 0.54639 0.55572 0.56675 0.57534 0.59278 0.60411 0.61248 0.62297 0.63161 0.64039 0.64775 0.65571 0.66409 0.66782 0.68947 0.69385 0.69999 0.71475 0.71977 0.73076 0.73754 0.74365 0.75432 0.76298 0.78482 0.80596 0.83180 0.83310 0.84003 0.85596 0.86521 0.86833 0.88008 0.89538 0.91000 0.92344 0.92689 0.94145 0.95278 0.97559 0.99990 1.00649 1.04117 1.05035 1.06136 1.07142 1.09477 1.10768 1.11638 1.12793 1.15801 1.17707 1.19374 1.19981 1.20940 1.23351 1.26056 1.26602 1.28251 1.30939 1.31741 1.34474 1.38798 1.39336 1.42410 1.44051 1.44743 1.46129 1.48044 1.52775 1.53709 1.54105 1.55148 1.55625 1.57027 1.57966 1.58547 1.59325 1.62670 1.63002 1.64812 1.65396 1.66595 1.67169 1.68109 1.69161 1.69596 1.70233 1.71576 1.71726 1.74786 1.75717 1.76061 1.77829 1.79469 1.81207 1.83037 1.86661 1.87645 1.89512 1.90890 1.93117 1.95379 1.95954 1.98559 2.00783 2.04556 2.06016 2.07883 2.10867 2.11941 2.13481 2.15381 2.16676 2.18372 2.22458 2.23899 2.29316 2.35990 2.43896 2.44468 2.44853 2.48224 2.48994 2.49468 2.50390 2.51028 2.52132 2.53263 2.54941 2.56202 2.58016 2.59324 2.59623 2.62445 2.64158 2.65064 2.70601 2.72002 2.77947 2.79344 2.81701 2.83985 2.86616 2.88252 2.89288 2.91051 2.92015 2.93539 2.97525 2.97964 3.00458 3.02019 3.03349 3.06498 3.08138 3.11615 3.16790 3.25710 3.29535 3.33934 3.38622 3.39930 3.58839 3.64527 3.75896 3.76784 3.78223 3.78773 3.80833 3.81412 3.83173 3.89839 3.98009 3.99704 4.02714 4.12105 4.83519 4.93981 5.02817 5.06234 5.07338 5.07716 5.13483 5.22551 5.42539 5.49151 5.75575 7.14173 7.91421 7.95780 13.90274 13.95984 13.99495 17.34043 17.34896 17.35735 17.41903 17.45178 17.49809 23.82639 23.86894 23.90740 23.92374 23.93567 35.59872 49.87027 49.89365 50.00407 163.26423 189.10048 189.15067 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 S S P O O O N C C C C C H H H H H H H H H H H H 0.303862 -0.172665 -0.227362 -0.111125 -0.127380 -0.454324 -0.173698 -0.494753 0.017433 -0.423836 -0.373290 -0.295745 0.261965 0.271931 0.301384 0.194933 0.188823 0.209199 0.199472 0.193028 0.194359 0.167534 0.174901 0.175357 0.00000 6.42026223e-01 3.81198917e-01 1.07759886e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6319 0.9689 2.7390 3.3322 -101.7987 -83.2289 -101.4816 22.4611 14.1342 -5.2462 -6.2957 12.2742 -5.9785 22.4611 14.1342 -5.2462 15.9224 -4.2576 -5.2649 -0.9311 9.3795 12.8942 3.5783 2.6236 -5.1186 -18.2523 -2598.5181 -973.1474 -553.0162 221.1897 114.4819 85.3984 -15.3777 31.4531 -4.5659 -588.2922 -547.6139 -251.4498 -21.0028 48.4493 29.8614 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1616.255142 9.172E-9 7.128E-6 -3.9624753,-0.5516658,4.5141411,11.9139374,3.4706871,-17.1696652 C01 [X(C5H12N1O3P1S2)] 0.8621516 0.9816993 0.1081235 -0.000018638 0.000007491 -0.000003610 -0.000016907 0.000009413 -0.000002701 0.000019083 -0.000010617 -0.000010153 0.000012698 -0.000013052 0.000004912 -0.000007945 -0.000002486 -0.000010079 0.000007005 0.000007261 0.000011608 -0.000000217 -0.000006504 0.000007364 0.000006486 -0.000007770 0.000000323 -0.000006104 0.000005998 0.000001931 -0.000006844 0.000005445 -0.000005818 -0.000002331 0.000007491 -0.000000384 0.000009331 -0.000000504 -0.000001140 -0.000005028 0.000007866 0.000010751 -0.000001812 0.000005381 0.000007850 0.000001155 0.000001779 0.000000415 0.000004945 -0.000005696 -0.000004350 -0.000002633 -0.000003204 -0.000008176 0.000004067 -0.000006711 -0.000010591 -0.000004953 -0.000001101 -0.000006262 -0.000007103 0.000002624 0.000000548 -0.000000030 0.000001169 0.000001481 0.000003327 -0.000002988 0.000002156 0.000008271 -0.000001506 0.000004798 0.000004178 0.000000221 0.000009128 217.1621609999999 AuxInfo=1/0/N:8;9;10;11;12;7;4;5;6;3;1;2;13;14;15;16;17;18;19;20;21;22;23;24/rA:24nS0S0P0O0O0O0N0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.6722,.5144,1.4441;-2.5685,1.3829,1.2533;-1.2302,.1512,.5577;-.9859,.1134,-1.0327;-1.4895,-1.4297,.7152;2.2904,-1.6247,-1.5213;2.2009,.6268,-1.2937;1.6655,-.815,.6274;2.061,-.6233,-.8344;-.9869,1.3247,-1.8317;-1.7739,-2.0277,2.0069;2.5553,.9072,-2.6781;2.5811,-.8831,1.2215;1.1397,-1.7647,.7122;1.9531,1.397,-.6894;-.6308,1.0245,-2.8146;-.3195,2.077,-1.407;-2.0009,1.7207,-1.9025;-2.722,-1.6522,2.3958;-.9663,-1.8218,2.7132;-1.8416,-3.0979,1.822;2.5013,1.9834,-2.8379;1.8649,.4072,-3.3616;3.5693,.5643,-2.8987; Gaussian 16 GINC-HAMILTON32 ALCAMI Optimization Dimethoate CONF61 octanol EM64L-G16RevC.01 66 C1[X(C5H12NO3PS2)] 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 0 217.1621609999999 AuxInfo=1/0/N:8;9;10;11;12;7;4;5;6;3;1;2;13;14;15;16;17;18;19;20;21;22;23;24/rA:24nS0S0P0O0O0O0N0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.6722,.5144,1.4441;-2.5685,1.3829,1.2533;-1.2302,.1512,.5577;-.9859,.1134,-1.0327;-1.4895,-1.4297,.7152;2.2904,-1.6247,-1.5213;2.2009,.6268,-1.2937;1.6655,-.815,.6274;2.061,-.6233,-.8344;-.9869,1.3247,-1.8317;-1.7739,-2.0277,2.0069;2.5553,.9072,-2.6781;2.5811,-.8831,1.2215;1.1397,-1.7647,.7122;1.9531,1.397,-.6894;-.6308,1.0245,-2.8146;-.3195,2.077,-1.407;-2.0009,1.7207,-1.9025;-2.722,-1.6522,2.3958;-.9663,-1.8218,2.7132;-1.8416,-3.0979,1.822;2.5013,1.9834,-2.8379;1.8649,.4072,-3.3616;3.5693,.5643,-2.8987; Optimization Dimethoate CONF61 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 32 32 31 16 16 16 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 0 0 1 0 0 0 2 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 4.5500000 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 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 1 1 2 3 3 4 5 6 7 7 7 8 8 8 10 10 10 11 11 11 12 12 12 3 8 3 4 5 10 11 9 9 12 15 9 13 14 16 17 18 19 20 21 22 23 24 2.1299 1.8496 1.9474 1.6095 1.6098 1.4511 1.4515 1.2358 1.3391 1.4563 1.0099 1.5264 1.0936 1.0889 1.0876 1.0917 1.0908 1.0914 1.0924 1.0881 1.0893 1.0927 1.0929 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 3 1 1 1 2 2 4 3 3 9 9 12 1 1 1 9 9 13 6 6 7 4 4 4 16 16 17 5 5 5 19 19 20 7 7 7 22 22 23 1 3 3 3 3 3 3 4 5 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 8 2 4 5 4 5 5 10 11 12 15 15 9 13 14 13 14 14 7 8 8 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 99.981 110.934 106.2391 105.7018 118.1745 118.3904 95.6323 121.6285 121.5521 122.0892 118.758 118.7967 118.1499 104.7419 109.4627 108.1279 108.014 107.9184 123.1192 118.5974 118.2132 105.4784 111.134 109.8398 109.9791 110.2361 110.0856 110.2105 110.6623 105.4366 110.3028 110.175 109.9524 108.5201 110.6593 110.9314 109.2077 109.0497 108.4426 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 8 8 8 3 3 3 1 2 5 1 2 4 3 3 3 3 3 3 12 12 15 15 9 9 9 15 15 15 1 1 13 13 14 14 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 5 5 5 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 3 3 3 8 8 8 4 4 4 5 5 5 10 10 10 11 11 11 9 9 9 9 12 12 12 12 12 12 9 9 9 9 9 9 2 4 5 9 13 14 10 10 10 11 11 11 16 17 18 19 20 21 6 8 6 8 22 23 24 22 23 24 6 7 6 7 6 7 178.4398 -51.9206 48.9193 74.8157 -164.8076 -49.3146 -85.848 39.4738 165.9741 71.0262 -53.991 179.6661 170.4237 51.2706 -70.795 64.5329 -57.7429 -176.5905 4.0581 -179.036 177.1208 -5.9732 173.8003 53.9911 -66.4202 0.7402 -119.0691 120.5197 -155.0174 27.9339 86.3722 -90.6766 -30.1717 152.7796 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. 0.00084 0.00160 0.00208 0.00325 0.00469 0.00513 0.01096 0.01855 0.02328 0.03391 0.04477 0.05260 0.05426 0.05984 0.06051 0.08350 0.08358 0.08377 0.08421 0.09107 0.09982 0.10368 0.10558 0.12209 0.12357 0.12583 0.12632 0.13012 0.14002 0.14381 0.15999 0.16516 0.17032 0.17719 0.18054 0.18667 0.18833 0.18911 0.19218 0.20153 0.21509 0.23181 0.23696 0.24586 0.26877 0.30039 0.32118 0.32545 0.33167 0.33456 0.33636 0.33784 0.33840 0.34252 0.34379 0.34633 0.34816 0.35225 0.35479 0.36976 0.37067 0.39461 0.45225 0.46509 0.48452 0.74643 Angle between quadratic step and forces= 74.16 degrees. 1 2 0.00040973 0.00000015 0.00000014 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 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 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 4.02502 3.49522 3.68000 3.04143 3.04201 2.74220 2.74296 2.33535 2.53063 2.75198 1.90838 2.88442 2.06656 2.05774 2.05535 2.06293 2.06138 2.06249 2.06439 2.05629 2.05848 2.06488 2.06531 1.74500 1.93616 1.85422 1.84484 2.06253 2.06630 1.66910 2.12282 2.12149 2.13086 2.07272 2.07339 2.06210 1.82809 1.91048 1.88719 1.88520 1.88353 2.14884 2.06991 2.06321 1.84094 1.93965 1.91707 1.91950 1.92398 1.92136 1.92354 1.93142 1.84022 1.92515 1.92292 1.91903 1.89403 1.93137 1.93612 1.90603 1.90328 1.89268 3.11436 -0.90619 0.85380 1.30578 -2.87644 -0.86070 -1.49833 0.68895 2.89679 1.23964 -0.94232 3.13577 2.97445 0.89484 -1.23561 1.12631 -1.00780 -3.08208 0.07083 -3.12477 3.09134 -0.10425 3.03339 0.94232 -1.15925 0.01292 -2.07815 2.10347 -2.70556 0.48754 1.50748 -1.58260 -0.52660 2.66651 -0.00001 0.00001 0.00002 -0.00001 -0.00000 0.00001 0.00000 -0.00001 -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 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -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 0.00000 0.00000 -0.00011 0.00005 0.00007 -0.00001 0.00001 0.00003 0.00001 -0.00001 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00002 -0.00003 -0.00004 0.00006 0.00004 -0.00003 0.00002 -0.00004 -0.00007 -0.00002 0.00003 -0.00000 -0.00003 -0.00004 -0.00003 0.00004 0.00004 0.00002 -0.00002 -0.00000 0.00002 -0.00001 -0.00002 0.00002 -0.00000 -0.00001 0.00002 -0.00003 0.00005 0.00001 0.00000 0.00001 -0.00004 -0.00000 0.00000 -0.00002 -0.00001 0.00002 0.00001 -0.00007 -0.00007 -0.00005 -0.00017 -0.00016 -0.00017 -0.00039 -0.00044 -0.00045 -0.00013 -0.00011 -0.00015 0.00041 0.00043 0.00041 0.00099 0.00097 0.00099 -0.00007 -0.00014 0.00005 -0.00003 0.00028 0.00029 0.00028 0.00016 0.00017 0.00017 0.00017 0.00024 0.00020 0.00028 0.00014 0.00021 -0.00011 0.00005 0.00007 -0.00001 0.00001 0.00003 0.00001 -0.00001 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00002 -0.00003 -0.00004 0.00006 0.00004 -0.00003 0.00002 -0.00004 -0.00007 -0.00002 0.00003 -0.00000 -0.00003 -0.00004 -0.00003 0.00004 0.00004 0.00002 -0.00002 -0.00000 0.00002 -0.00001 -0.00002 0.00002 -0.00000 -0.00001 0.00002 -0.00003 0.00005 0.00001 0.00000 0.00001 -0.00004 -0.00000 0.00000 -0.00002 -0.00001 0.00002 0.00001 -0.00007 -0.00007 -0.00005 -0.00017 -0.00016 -0.00017 -0.00039 -0.00044 -0.00045 -0.00013 -0.00011 -0.00015 0.00041 0.00043 0.00041 0.00099 0.00097 0.00099 -0.00007 -0.00014 0.00005 -0.00003 0.00028 0.00029 0.00028 0.00016 0.00017 0.00017 0.00017 0.00024 0.00020 0.00028 0.00014 0.00021 4.02491 3.49527 3.68007 3.04142 3.04202 2.74223 2.74297 2.33535 2.53062 2.75199 1.90837 2.88441 2.06655 2.05773 2.05535 2.06292 2.06137 2.06249 2.06439 2.05629 2.05848 2.06488 2.06530 1.74498 1.93613 1.85418 1.84490 2.06257 2.06627 1.66912 2.12277 2.12141 2.13084 2.07275 2.07339 2.06207 1.82806 1.91045 1.88723 1.88524 1.88355 2.14882 2.06991 2.06323 1.84093 1.93963 1.91709 1.91949 1.92398 1.92138 1.92351 1.93147 1.84023 1.92515 1.92292 1.91899 1.89403 1.93137 1.93610 1.90602 1.90329 1.89269 3.11430 -0.90626 0.85376 1.30561 -2.87660 -0.86087 -1.49872 0.68851 2.89635 1.23952 -0.94243 3.13561 2.97486 0.89527 -1.23520 1.12730 -1.00683 -3.08110 0.07076 -3.12491 3.09139 -0.10428 3.03366 0.94261 -1.15897 0.01308 -2.07798 2.10363 -2.70539 0.48778 1.50768 -1.58233 -0.52646 2.66672 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000004 0.001969 0.000410 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.137610e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 372 A 360 A 360 570 372 60 60 1156.5427921358 24 24 24 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 -0.0273460213 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 3.360487 0.000000 2.129947 1.947370 0.000000 3.007377 3.056516 1.609457 0.000000 2.997306 3.060170 1.609764 2.385424 0.000000 3.998479 6.352448 4.457634 3.740845 4.396378 0.000000 3.137671 5.459546 3.927622 3.238415 4.678084 2.264734 0.000000 1.849589 4.811387 3.053403 3.263034 3.215550 2.379665 2.460847 0.000000 2.900791 5.460415 3.656454 3.140968 3.957017 1.235815 1.339150 1.526368 0.000000 3.760344 3.467335 2.673122 1.451109 3.785056 4.420023 3.307427 4.202475 3.752288 0.000000 3.572458 3.582151 2.672747 3.800618 1.451510 5.397141 5.808564 3.899121 4.975103 5.156881 0.000000 4.548910 6.475808 5.037033 3.984657 5.773798 2.796234 1.456285 3.831915 2.446654 3.665825 7.021750 0.000000 2.376190 5.626178 4.004490 4.335585 4.138220 2.856090 2.958068 1.093575 2.136449 5.189125 4.570850 4.290942 0.000000 2.439020 4.894022 3.051391 3.330181 2.650480 2.516373 3.296839 1.088907 2.131550 4.531981 3.199116 4.542817 1.764753 0.000000 2.640349 4.921358 3.638790 3.225412 4.670694 3.152239 1.009869 2.590262 2.028406 3.155038 5.734936 2.134816 3.040456 3.552862 0.000000 4.482644 4.520065 3.534655 2.032508 4.384044 4.150220 3.238849 4.528072 3.725915 1.087642 5.819707 3.191252 5.499509 4.832420 3.366345 0.000000 3.399101 3.552052 2.897925 2.107065 4.262614 4.530738 2.910107 4.054940 3.645098 1.091653 5.533418 3.353939 4.907587 4.623779 2.478404 1.784947 0.000000 4.449748 3.224239 3.018245 2.090479 4.127840 5.454570 4.384371 5.125647 4.809835 1.090837 5.420852 4.692820 6.126441 5.371041 4.148625 1.787077 1.788726 0.000000 4.137679 3.246615 2.975956 4.229179 2.095874 6.361495 6.560570 4.803992 5.862572 5.453833 1.091425 7.755304 5.485717 4.214247 6.377522 6.219730 5.842926 5.511026 0.000000 3.123021 3.868924 2.934053 4.216303 2.102216 5.345646 5.664102 3.505820 4.815212 5.527883 1.092427 6.993942 3.961099 2.905604 5.519195 6.226549 5.709213 5.909686 1.792211 0.000000 4.417094 4.574879 3.539629 4.381126 2.032668 5.515574 6.318454 4.351843 5.330133 5.799999 1.088140 7.458196 4.982578 3.449212 6.396202 6.321202 6.286720 6.092298 1.787303 1.785698 0.000000 4.882489 6.542315 5.367569 4.349245 6.340410 3.846573 2.077283 4.531803 3.317045 3.689729 7.605147 1.089303 4.970025 5.339042 2.293552 3.275755 3.164403 4.605874 8.239636 7.570885 8.148308 0.000000 4.952672 6.473441 5.000616 3.692872 5.589947 2.774254 2.106551 4.176776 2.736324 3.363869 6.927550 1.092688 4.814820 4.673239 2.851061 2.628522 3.373540 4.335773 7.643869 7.063131 7.272835 1.778687 0.000000 5.220663 7.455367 5.928932 4.943175 6.529046 2.885205 2.110075 4.237897 2.818993 4.740906 7.702794 1.092913 4.477392 4.936163 2.861206 4.226139 4.431334 5.775564 8.516147 7.599894 8.060676 1.777126 1.773136 0.000000 C5H12NO3PS2 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 0 217.1621609999999 AuxInfo=1/0/N:8;9;10;11;12;7;4;5;6;3;1;2;13;14;15;16;17;18;19;20;21;22;23;24/rA:24nS0S0P0O0O0O0N0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1914,-.6625,1.5076;-2.7525,1.2791,.5259;-1.2493,.2207,-.1164;-.1433,.9486,-1.0314;-1.5436,-.979,-1.1486;2.8384,-1.3105,-1.0199;2.6229,.3243,.5326;1.0974,-1.6062,.5752;2.2534,-.826,-.0451;.3039,2.3009,-.7536;-2.5091,-2.0202,-.8477;3.7006,1.1463,-.0002;1.5126,-2.3063,1.3056;.622,-2.1875,-.2133;2.0711,.6825,1.2987;1.1576,2.4643,-1.4074;.6069,2.4088,.2896;-.4918,3.0093,-.9879;-3.5121,-1.5956,-.7778;-2.2481,-2.531,.082;-2.4537,-2.7165,-1.6821;3.7412,2.0745,.5684;3.5246,1.3773,-1.0535;4.6618,.6332,.0854; 0.9748442 0.4489550 0.3883654 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= 360 RedAO= T EigKep= 1.67D-05 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 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= 370 370 370 370 370 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -1616.25514204469 -1616.25514204 1 1.612670645326e+03 -6.138389161780e+03 1.752946237916e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415293661 LenY= 1415154836 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= 24. Will process 25 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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. 7405 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= 870000000 NMat= 72 IRICut= 180 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 2.40D-14 1.33D-09 XBig12= 1.42D+02 3.87D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 2.40D-14 1.33D-09 XBig12= 2.49D+01 6.29D-01. 72 vectors produced by pass 2 Test12= 2.40D-14 1.33D-09 XBig12= 3.27D-01 7.85D-02. 72 vectors produced by pass 3 Test12= 2.40D-14 1.33D-09 XBig12= 2.56D-03 7.33D-03. 72 vectors produced by pass 4 Test12= 2.40D-14 1.33D-09 XBig12= 1.36D-05 3.61D-04. 61 vectors produced by pass 5 Test12= 2.40D-14 1.33D-09 XBig12= 2.78D-08 1.17D-05. 21 vectors produced by pass 6 Test12= 2.40D-14 1.33D-09 XBig12= 3.78D-11 6.82D-07. 3 vectors produced by pass 7 Test12= 2.40D-14 1.33D-09 XBig12= 5.81D-14 3.53D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 445 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 188.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 211.179 -15.449 191.895 -7.992 7.434 163.712 226.361 -29.797 210.931 -13.670 14.228 197.371 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT12523.200S 2024-09-17T11:43:11.000 -88.87307 -88.82145 -77.20077 -19.17099 -19.17054 -19.10331 -14.34794 -10.28748 -10.22929 -10.22912 -10.22045 -10.19953 -7.95952 -7.90931 -6.68319 -5.92311 -5.91953 -5.91366 -5.87369 -5.86604 -5.86579 -4.84515 -4.84498 -4.84332 -1.09329 -1.05200 -1.04988 -0.93482 -0.81754 -0.77063 -0.72407 -0.71549 -0.69909 -0.67388 -0.59449 -0.57700 -0.52717 -0.52241 -0.50317 -0.49145 -0.47382 -0.47008 -0.46237 -0.44781 -0.44745 -0.43650 -0.41919 -0.40102 -0.39817 -0.38260 -0.37309 -0.36727 -0.35013 -0.32759 -0.31438 -0.29420 -0.27431 -0.27061 -0.25915 -0.25507 -0.02575 -0.01094 0.00258 0.00329 0.00817 0.01453 0.01867 0.02472 0.03403 0.03769 0.04510 0.04677 0.05142 0.05995 0.06472 0.06860 0.07087 0.07760 0.08141 0.08601 0.09134 0.09268 0.09496 0.10296 0.10440 0.11099 0.11398 0.11877 0.12090 0.12980 0.13611 0.14304 0.14409 0.15329 0.15718 0.15969 0.16553 0.17421 0.17676 0.17995 0.18606 0.19833 0.20018 0.20389 0.20868 0.21557 0.21983 0.22514 0.23265 0.23691 0.23850 0.24082 0.25412 0.25897 0.26582 0.27393 0.27748 0.28508 0.28867 0.29201 0.29301 0.30270 0.31125 0.32178 0.32482 0.33025 0.33624 0.33848 0.34626 0.35007 0.35217 0.35761 0.36782 0.37377 0.37942 0.38164 0.39097 0.42064 0.42450 0.44474 0.45121 0.46403 0.47116 0.48032 0.48930 0.51426 0.52569 0.53146 0.54639 0.55572 0.56675 0.57534 0.59278 0.60411 0.61248 0.62297 0.63161 0.64039 0.64775 0.65571 0.66409 0.66782 0.68947 0.69385 0.69999 0.71475 0.71977 0.73076 0.73754 0.74365 0.75432 0.76298 0.78482 0.80596 0.83180 0.83310 0.84003 0.85596 0.86521 0.86833 0.88008 0.89538 0.91000 0.92344 0.92689 0.94145 0.95278 0.97559 0.99990 1.00649 1.04117 1.05035 1.06136 1.07142 1.09477 1.10768 1.11638 1.12793 1.15801 1.17707 1.19374 1.19981 1.20940 1.23351 1.26056 1.26602 1.28251 1.30939 1.31741 1.34474 1.38798 1.39336 1.42410 1.44051 1.44743 1.46129 1.48044 1.52775 1.53709 1.54105 1.55148 1.55625 1.57027 1.57966 1.58547 1.59325 1.62670 1.63002 1.64812 1.65396 1.66595 1.67169 1.68109 1.69161 1.69597 1.70233 1.71576 1.71726 1.74786 1.75717 1.76061 1.77829 1.79469 1.81207 1.83037 1.86661 1.87645 1.89512 1.90890 1.93117 1.95379 1.95954 1.98559 2.00783 2.04556 2.06016 2.07883 2.10867 2.11941 2.13481 2.15381 2.16676 2.18372 2.22458 2.23899 2.29316 2.35990 2.43896 2.44468 2.44853 2.48224 2.48994 2.49468 2.50390 2.51028 2.52132 2.53263 2.54941 2.56202 2.58016 2.59324 2.59623 2.62445 2.64158 2.65064 2.70601 2.72002 2.77947 2.79344 2.81701 2.83985 2.86616 2.88252 2.89288 2.91051 2.92015 2.93539 2.97525 2.97964 3.00458 3.02019 3.03349 3.06498 3.08138 3.11615 3.16790 3.25710 3.29535 3.33934 3.38622 3.39930 3.58839 3.64527 3.75896 3.76784 3.78223 3.78773 3.80833 3.81412 3.83173 3.89839 3.98009 3.99704 4.02714 4.12105 4.83519 4.93981 5.02817 5.06235 5.07338 5.07716 5.13483 5.22551 5.42539 5.49151 5.75575 7.14173 7.91421 7.95780 13.90274 13.95984 13.99495 17.34043 17.34896 17.35735 17.41903 17.45178 17.49809 23.82639 23.86894 23.90740 23.92374 23.93567 35.59872 49.87027 49.89365 50.00407 163.26423 189.10048 189.15067 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 S S P O O O N C C C C C H H H H H H H H H H H H 0.303862 -0.172665 -0.227363 -0.111125 -0.127380 -0.454325 -0.173698 -0.494753 0.017433 -0.423836 -0.373290 -0.295745 0.261965 0.271931 0.301384 0.194933 0.188823 0.209199 0.199472 0.193028 0.194359 0.167534 0.174901 0.175357 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 S S P O O O N C C C C C 0.303862 -0.172665 -0.227363 -0.111125 -0.127380 -0.454325 0.127686 0.039142 0.017433 0.169118 0.213568 0.222047 0.00000 6.42026811e-01 3.81198595e-01 1.07759987e+00 2.11178718e+02 -1.54487149e+01 1.91894640e+02 -7.99155559e+00 7.43389128e+00 1.63711968e+02 -5.6683 0.0011 0.0023 0.0026 17.6162 23.3241 34.8060 48.1791 68.5418 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 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1.036 19 0.773 1.453 0.934 20 0.784 1.423 0.886 21 0.815 1.347 0.777 22 0.844 1.276 0.688 23 0.941 1.065 0.477 24 0.977 0.996 0.421 0.922833e-64 -64.034877 -147.445753 0.308863e+21 20.489766 47.179429 0.321839e-78 -78.492362 -180.735342 1 0.638050e+01 0.804855 1.853247 2 0.433311e+01 0.636800 1.466285 3 0.301103e+01 0.478716 1.102284 4 0.239850e+01 0.379939 0.874842 5 0.178700e+01 0.252125 0.580540 6 0.170525e+01 0.231787 0.533709 7 0.157658e+01 0.197716 0.455258 8 0.140019e+01 0.146188 0.336610 9 0.131362e+01 0.118471 0.272790 10 0.120560e+01 0.081204 0.186980 11 0.107761e+01 0.032463 0.074748 12 0.100341e+01 0.001477 0.003400 13 0.979906e+00 -0.008815 -0.020298 14 0.813300e+00 -0.089749 -0.206655 15 0.756725e+00 -0.121062 -0.278756 16 0.630339e+00 -0.200426 -0.461497 17 0.528807e+00 -0.276703 -0.637133 18 0.474577e+00 -0.323693 -0.745332 19 0.434361e+00 -0.362149 -0.833880 20 0.415667e+00 -0.381254 -0.877870 21 0.373746e+00 -0.427424 -0.984179 22 0.340134e+00 -0.468350 -1.078416 23 0.259617e+00 -0.585666 -1.348546 24 0.237720e+00 -0.623934 -1.436660 0.107716e+07 6.032281 13.889840 1 0.690006e+01 0.838853 1.931531 2 0.486186e+01 0.686803 1.581421 3 0.355227e+01 0.550506 1.267586 4 0.295006e+01 0.469831 1.081825 5 0.235564e+01 0.372108 0.856810 6 0.227704e+01 0.357370 0.822875 7 0.215397e+01 0.333239 0.767311 8 0.198679e+01 0.298152 0.686519 9 0.190556e+01 0.280024 0.644778 10 0.180517e+01 0.256519 0.590657 11 0.168796e+01 0.227362 0.523521 12 0.162108e+01 0.209805 0.483094 13 0.160010e+01 0.204147 0.470065 14 0.145470e+01 0.162774 0.374801 15 0.140699e+01 0.148291 0.341453 16 0.130457e+01 0.115466 0.265871 17 0.122776e+01 0.089114 0.205192 18 0.118936e+01 0.075315 0.173419 19 0.116232e+01 0.065326 0.150419 20 0.115021e+01 0.060779 0.139949 21 0.112425e+01 0.050862 0.117115 22 0.110472e+01 0.043254 0.099595 23 0.106338e+01 0.026690 0.061456 24 0.105363e+01 0.022690 0.052245 0.100000e+01 0.000000 0.000000 0.136209e+09 8.134206 18.729702 0.210513e+07 6.323279 14.559887 tanol ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6319 0.9689 2.7390 3.3322 -101.7987 -83.2289 -101.4816 22.4611 14.1342 -5.2462 -6.2957 12.2742 -5.9785 22.4611 14.1342 -5.2462 15.9224 -4.2576 -5.2649 -0.9311 9.3795 12.8942 3.5783 2.6236 -5.1186 -18.2523 -2598.5181 -973.1475 -553.0162 221.1897 114.4820 85.3984 -15.3777 31.4531 -4.5659 -588.2922 -547.6139 -251.4498 -21.0028 48.4493 29.8614 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1616.255142 4.149E-9 7.128E-6 0.1837621 0.1998478 -1616.0552942 -1616.05435 -1616.115926 -3.9624751,-0.5516686,4.5141437,11.913941,3.4706907,-17.1696661 C01 [X(C5H12N1O3P1S2)] 0.8621527 0.9816997 0.108124 -0.890473 0.0618968 0.0466362 0.1102298 -0.2836959 0.0499899 0.0211487 0.0671125 -0.3495315 -1.2356472 0.4787628 0.2722717 0.4542793 -0.8540109 -0.1580901 0.2014383 -0.1405095 -0.6051579 3.2580185 -0.555798 -0.4218759 -0.3294036 2.6299698 0.0435808 -0.0325331 0.0092156 2.3707868 -0.9132051 0.0858719 0.2106068 0.0521403 -1.0532134 0.309944 -0.024703 0.4717666 -2.0917751 -1.001407 -0.1455863 0.2073651 -0.3870216 -1.9424501 0.5441466 0.1476009 0.4283046 -1.1346592 -0.658175 0.2575636 0.1479779 0.1908632 -1.6523121 -0.1974764 0.424986 -0.7568479 -1.0711404 -0.5898941 -0.1856925 0.126635 -0.1148458 -1.3831211 0.2724525 0.1978836 0.2915685 -0.8192608 0.0673771 -0.1070778 -0.2006721 -0.325359 0.1805259 0.2306835 -0.1562435 0.105911 -0.1387021 0.4465957 -0.0874352 -0.2406819 0.0828603 2.3745197 -0.1460506 -0.6337534 0.401773 1.3257922 0.3131555 -0.0072645 0.0081965 -0.0053019 0.7231684 -0.6434847 -0.0009956 -0.328485 0.6899406 0.363142 0.1312172 -0.1382361 0.0855355 0.5275898 -0.2919015 -0.2241319 -0.5918541 0.848065 0.3413848 0.0466882 -0.1013296 0.0402751 0.2598913 -0.0838423 -0.1358817 -0.1401228 0.6253284 -0.0281715 0.0429661 0.0040935 0.1002165 0.09193 -0.0289049 0.0888333 -0.037985 0.0374252 0.0663015 -0.0196353 0.0812644 0.0218239 -0.0066462 -0.0307917 0.0816518 -0.0578036 0.0556957 0.4173632 0.0506062 -0.0030615 0.0330373 0.2673355 0.0326835 -0.0356583 0.0493714 0.2355537 0.1106051 0.0103254 0.0730173 0.0379818 0.0412977 -0.021417 0.0543774 0.0095631 -0.077646 0.0169599 -0.1015742 -0.0535611 -0.0709367 -0.0151536 0.0599258 -0.0904012 -0.0607819 0.0249274 -0.0882718 0.0852478 -0.0366386 0.0242848 0.0322439 0.1080066 0.0284844 0.0279721 0.0708051 -0.0562381 0.0231569 0.0864486 0.0902075 0.0623683 -0.0144362 0.0477607 0.0827447 0.0137649 -0.0333694 -0.0370891 -0.1065465 -0.0574102 0.080409 -0.0363413 -0.0330216 0.0695799 -0.0253056 0.1198465 -0.0142485 0.0197109 -0.0289443 -0.0944338 0.0203743 0.0212948 -0.0130572 0.0485795 0.1163108 0.0270166 0.0154531 -0.0004662 -0.1120409 0.0602048 0.0332865 0.0010763 0.0439367 -0.0174615 -0.0711559 -0.0943736 -0.0928553 0.0502703 -0.0677731 -0.0164637 0.0412029 -0.0679879 -0.1247467 0.0312378 0.0972999 0.0888095 0.0755583 -0.0114823 0.0350404 0.0702848 -0.0094347 200.604521|-21.2432662|187.7340703|-18.7655663|-0.6539988|178.4467347 -0.000018639 0.000007468 -0.000003621 -0.000016924 0.000009413 -0.000002688 0.000019138 -0.000010564 -0.000010191 0.000012688 -0.000013027 0.000004914 -0.000007956 -0.000002531 -0.000010084 0.000007007 0.000007238 0.000011590 -0.000000223 -0.000006520 0.000007369 0.000006471 -0.000007747 0.000000340 -0.000006100 0.000006055 0.000001953 -0.000006838 0.000005410 -0.000005803 -0.000002337 0.000007477 -0.000000344 0.000009328 -0.000000503 -0.000001125 -0.000005042 0.000007866 0.000010740 -0.000001806 0.000005383 0.000007849 0.000001163 0.000001759 0.000000398 0.000004942 -0.000005690 -0.000004345 -0.000002636 -0.000003203 -0.000008179 0.000004068 -0.000006708 -0.000010592 -0.000004950 -0.000001099 -0.000006269 -0.000007103 0.000002627 0.000000538 -0.000000028 0.000001171 0.000001475 0.000003328 -0.000002990 0.000002155 0.000008272 -0.000001505 0.000004795 0.000004179 0.000000221 0.000009126 217.1621609999999 AuxInfo=1/0/N:8;9;10;11;12;7;4;5;6;3;1;2;13;14;15;16;17;18;19;20;21;22;23;24/rA:24nS0S0P0O0O0O0N0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.6722,.5144,1.4441;-2.5685,1.3829,1.2533;-1.2302,.1512,.5577;-.9859,.1134,-1.0327;-1.4895,-1.4297,.7152;2.2904,-1.6247,-1.5213;2.2009,.6268,-1.2937;1.6655,-.815,.6274;2.061,-.6233,-.8344;-.9869,1.3247,-1.8317;-1.7739,-2.0277,2.0069;2.5553,.9072,-2.6781;2.5811,-.8831,1.2215;1.1397,-1.7647,.7122;1.9531,1.397,-.6894;-.6308,1.0245,-2.8146;-.3195,2.077,-1.407;-2.0009,1.7207,-1.9025;-2.722,-1.6522,2.3958;-.9663,-1.8218,2.7132;-1.8416,-3.0979,1.822;2.5013,1.9834,-2.8379;1.8649,.4072,-3.3616;3.5693,.5643,-2.8987; Gaussian 16 17-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 66 C1[X(C5H12NO3PS2)] 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 0 217.1621609999999 AuxInfo=1/0/N:8;9;10;11;12;7;4;5;6;3;1;2;13;14;15;16;17;18;19;20;21;22;23;24/rA:24nS0S0P0O0O0O0N0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.6722,.5144,1.4441;-2.5685,1.3829,1.2533;-1.2302,.1512,.5577;-.9859,.1134,-1.0327;-1.4895,-1.4297,.7152;2.2904,-1.6247,-1.5213;2.2009,.6268,-1.2937;1.6655,-.815,.6274;2.061,-.6233,-.8344;-.9869,1.3247,-1.8317;-1.7739,-2.0277,2.0069;2.5553,.9072,-2.6781;2.5811,-.8831,1.2215;1.1397,-1.7647,.7122;1.9531,1.397,-.6894;-.6308,1.0245,-2.8146;-.3195,2.077,-1.407;-2.0009,1.7207,-1.9025;-2.722,-1.6522,2.3958;-.9663,-1.8218,2.7132;-1.8416,-3.0979,1.822;2.5013,1.9834,-2.8379;1.8649,.4072,-3.3616;3.5693,.5643,-2.8987; 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 Dimethoate CONF61 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 32 32 31 16 16 16 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 0 0 1 0 0 0 2 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 4.5500000 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 372 A 360 A 360 570 372 60 60 1156.5427921358 24 24 24 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 -0.0273460213 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 3.360487 0.000000 2.129947 1.947370 0.000000 3.007377 3.056516 1.609457 0.000000 2.997306 3.060170 1.609764 2.385424 0.000000 3.998479 6.352448 4.457634 3.740845 4.396378 0.000000 3.137671 5.459546 3.927622 3.238415 4.678084 2.264734 0.000000 1.849589 4.811387 3.053403 3.263034 3.215550 2.379665 2.460847 0.000000 2.900791 5.460415 3.656454 3.140968 3.957017 1.235815 1.339150 1.526368 0.000000 3.760344 3.467335 2.673122 1.451109 3.785056 4.420023 3.307427 4.202475 3.752288 0.000000 3.572458 3.582151 2.672747 3.800618 1.451510 5.397141 5.808564 3.899121 4.975103 5.156881 0.000000 4.548910 6.475808 5.037033 3.984657 5.773798 2.796234 1.456285 3.831915 2.446654 3.665825 7.021750 0.000000 2.376190 5.626178 4.004490 4.335585 4.138220 2.856090 2.958068 1.093575 2.136449 5.189125 4.570850 4.290942 0.000000 2.439020 4.894022 3.051391 3.330181 2.650480 2.516373 3.296839 1.088907 2.131550 4.531981 3.199116 4.542817 1.764753 0.000000 2.640349 4.921358 3.638790 3.225412 4.670694 3.152239 1.009869 2.590262 2.028406 3.155038 5.734936 2.134816 3.040456 3.552862 0.000000 4.482644 4.520065 3.534655 2.032508 4.384044 4.150220 3.238849 4.528072 3.725915 1.087642 5.819707 3.191252 5.499509 4.832420 3.366345 0.000000 3.399101 3.552052 2.897925 2.107065 4.262614 4.530738 2.910107 4.054940 3.645098 1.091653 5.533418 3.353939 4.907587 4.623779 2.478404 1.784947 0.000000 4.449748 3.224239 3.018245 2.090479 4.127840 5.454570 4.384371 5.125647 4.809835 1.090837 5.420852 4.692820 6.126441 5.371041 4.148625 1.787077 1.788726 0.000000 4.137679 3.246615 2.975956 4.229179 2.095874 6.361495 6.560570 4.803992 5.862572 5.453833 1.091425 7.755304 5.485717 4.214247 6.377522 6.219730 5.842926 5.511026 0.000000 3.123021 3.868924 2.934053 4.216303 2.102216 5.345646 5.664102 3.505820 4.815212 5.527883 1.092427 6.993942 3.961099 2.905604 5.519195 6.226549 5.709213 5.909686 1.792211 0.000000 4.417094 4.574879 3.539629 4.381126 2.032668 5.515574 6.318454 4.351843 5.330133 5.799999 1.088140 7.458196 4.982578 3.449212 6.396202 6.321202 6.286720 6.092298 1.787303 1.785698 0.000000 4.882489 6.542315 5.367569 4.349245 6.340410 3.846573 2.077283 4.531803 3.317045 3.689729 7.605147 1.089303 4.970025 5.339042 2.293552 3.275755 3.164403 4.605874 8.239636 7.570885 8.148308 0.000000 4.952672 6.473441 5.000616 3.692872 5.589947 2.774254 2.106551 4.176776 2.736324 3.363869 6.927550 1.092688 4.814820 4.673239 2.851061 2.628522 3.373540 4.335773 7.643869 7.063131 7.272835 1.778687 0.000000 5.220663 7.455367 5.928932 4.943175 6.529046 2.885205 2.110075 4.237897 2.818993 4.740906 7.702794 1.092913 4.477392 4.936163 2.861206 4.226139 4.431334 5.775564 8.516147 7.599894 8.060676 1.777126 1.773136 0.000000 C5H12NO3PS2 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 0 217.1621609999999 AuxInfo=1/0/N:8;9;10;11;12;7;4;5;6;3;1;2;13;14;15;16;17;18;19;20;21;22;23;24/rA:24nS0S0P0O0O0O0N0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1914,-.6625,1.5076;-2.7525,1.2791,.5259;-1.2493,.2207,-.1164;-.1433,.9486,-1.0314;-1.5436,-.979,-1.1486;2.8384,-1.3105,-1.0199;2.6229,.3243,.5326;1.0974,-1.6062,.5752;2.2534,-.826,-.0451;.3039,2.3009,-.7536;-2.5091,-2.0202,-.8477;3.7006,1.1463,-.0002;1.5126,-2.3063,1.3056;.622,-2.1875,-.2133;2.0711,.6825,1.2987;1.1576,2.4643,-1.4074;.6069,2.4088,.2896;-.4918,3.0093,-.9879;-3.5121,-1.5956,-.7778;-2.2481,-2.531,.082;-2.4537,-2.7165,-1.6821;3.7412,2.0745,.5684;3.5246,1.3773,-1.0535;4.6618,.6332,.0854; 0.9748442 0.4489550 0.3883654 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= 360 RedAO= T EigKep= 1.67D-05 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 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= 370 369 369 370 370 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -1616.25514204462 -1616.25514204 1 1.612670646222e+03 -6.138389160279e+03 1.752946235519e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415293661 LenY= 1415154836 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. PT232.600S 2024-09-17T11:43:49.000 -88.87307 -88.82145 -77.20077 -19.17099 -19.17054 -19.10331 -14.34794 -10.28748 -10.22929 -10.22912 -10.22045 -10.19953 -7.95952 -7.90931 -6.68319 -5.92311 -5.91953 -5.91366 -5.87369 -5.86604 -5.86579 -4.84515 -4.84498 -4.84332 -1.09328 -1.05200 -1.04988 -0.93482 -0.81754 -0.77063 -0.72407 -0.71549 -0.69909 -0.67388 -0.59449 -0.57700 -0.52717 -0.52241 -0.50317 -0.49145 -0.47382 -0.47008 -0.46237 -0.44781 -0.44745 -0.43650 -0.41919 -0.40102 -0.39817 -0.38260 -0.37309 -0.36727 -0.35013 -0.32759 -0.31438 -0.29420 -0.27431 -0.27061 -0.25915 -0.25507 -0.02575 -0.01094 0.00258 0.00329 0.00817 0.01453 0.01867 0.02472 0.03403 0.03769 0.04510 0.04677 0.05142 0.05995 0.06472 0.06860 0.07087 0.07760 0.08141 0.08601 0.09134 0.09268 0.09496 0.10296 0.10440 0.11099 0.11398 0.11877 0.12090 0.12980 0.13611 0.14304 0.14409 0.15329 0.15718 0.15969 0.16553 0.17421 0.17676 0.17995 0.18606 0.19833 0.20018 0.20389 0.20868 0.21557 0.21983 0.22514 0.23265 0.23691 0.23850 0.24082 0.25412 0.25897 0.26582 0.27393 0.27748 0.28508 0.28867 0.29201 0.29301 0.30270 0.31125 0.32178 0.32482 0.33025 0.33624 0.33848 0.34626 0.35007 0.35217 0.35761 0.36782 0.37377 0.37942 0.38164 0.39097 0.42064 0.42450 0.44474 0.45121 0.46403 0.47116 0.48032 0.48930 0.51426 0.52569 0.53146 0.54639 0.55572 0.56675 0.57534 0.59278 0.60411 0.61248 0.62297 0.63161 0.64039 0.64775 0.65571 0.66409 0.66782 0.68947 0.69385 0.69999 0.71475 0.71977 0.73076 0.73754 0.74365 0.75432 0.76298 0.78482 0.80596 0.83180 0.83310 0.84003 0.85596 0.86521 0.86833 0.88008 0.89538 0.91000 0.92344 0.92689 0.94145 0.95278 0.97559 0.99990 1.00649 1.04117 1.05035 1.06136 1.07142 1.09477 1.10768 1.11638 1.12793 1.15801 1.17707 1.19374 1.19981 1.20940 1.23351 1.26056 1.26602 1.28251 1.30939 1.31741 1.34474 1.38798 1.39336 1.42410 1.44051 1.44743 1.46129 1.48044 1.52775 1.53709 1.54105 1.55148 1.55625 1.57027 1.57966 1.58547 1.59325 1.62670 1.63002 1.64812 1.65396 1.66595 1.67169 1.68109 1.69161 1.69596 1.70233 1.71576 1.71726 1.74786 1.75717 1.76061 1.77829 1.79469 1.81207 1.83037 1.86661 1.87645 1.89512 1.90890 1.93117 1.95379 1.95954 1.98559 2.00783 2.04556 2.06016 2.07883 2.10867 2.11941 2.13481 2.15381 2.16676 2.18372 2.22458 2.23899 2.29316 2.35990 2.43896 2.44468 2.44853 2.48224 2.48994 2.49468 2.50390 2.51028 2.52132 2.53263 2.54941 2.56202 2.58016 2.59324 2.59623 2.62445 2.64158 2.65064 2.70601 2.72002 2.77947 2.79344 2.81701 2.83985 2.86616 2.88252 2.89288 2.91051 2.92015 2.93539 2.97525 2.97964 3.00458 3.02019 3.03349 3.06498 3.08138 3.11615 3.16790 3.25710 3.29535 3.33934 3.38622 3.39930 3.58839 3.64527 3.75896 3.76784 3.78223 3.78773 3.80833 3.81412 3.83173 3.89839 3.98009 3.99704 4.02714 4.12105 4.83519 4.93981 5.02817 5.06234 5.07338 5.07716 5.13483 5.22551 5.42539 5.49151 5.75575 7.14173 7.91421 7.95780 13.90274 13.95984 13.99495 17.34043 17.34896 17.35735 17.41903 17.45178 17.49809 23.82639 23.86894 23.90740 23.92374 23.93567 35.59872 49.87027 49.89365 50.00407 163.26423 189.10048 189.15067 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 S S P O O O N C C C C C H H H H H H H H H H H H 0.303862 -0.172665 -0.227362 -0.111125 -0.127380 -0.454324 -0.173698 -0.494753 0.017433 -0.423836 -0.373290 -0.295745 0.261965 0.271931 0.301384 0.194933 0.188823 0.209199 0.199472 0.193028 0.194359 0.167534 0.174901 0.175357 -0.00000 1.6319 0.9689 2.7390 3.3322 -101.7987 -83.2289 -101.4816 22.4611 14.1342 -5.2462 -6.2957 12.2742 -5.9785 22.4611 14.1342 -5.2462 15.9224 -4.2576 -5.2649 -0.9310 9.3795 12.8942 3.5783 2.6236 -5.1186 -18.2523 -2598.5181 -973.1474 -553.0162 221.1897 114.4819 85.3984 -15.3777 31.4531 -4.5659 -588.2922 -547.6139 -251.4498 -21.0028 48.4493 29.8614 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON32 ALCAMI 2024-09-17T00:00:00.000 0 Wavefunction Dimethoate CONF61 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1616.255142 RMSD=3.914e-09 Dipole=0.8621513,0.9816985,0.1081233 Quadrupole=-3.9624752,-0.5516651,4.5141403,11.9139364,3.4706858,-17.1696643 PG=C01 [X(C5H12N1O3P1S2)] 0 0.6721798535 0.5144126763 1.4440824068 0 -2.5685272773 1.3829193174 1.2533362413 0 -1.2301914887 0.1511921201 0.5576683302 0 -0.9858727336 0.113437278 -1.0326885676 0 -1.4895389074 -1.4297095273 0.7152433393 0 2.2904220591 -1.6246936665 -1.5212758124 0 2.2009255477 0.6267963466 -1.2936690802 0 1.6654806781 -0.814982623 0.6273569595 0 2.0610173153 -0.6233161447 -0.8343588384 0 -0.9869329563 1.3247426437 -1.8317221456 0 -1.7738847402 -2.0277211339 2.0069126019 0 2.5553370592 0.9072248481 -2.6780524497 0 2.5810570806 -0.8830557472 1.2214880709 0 1.1396780842 -1.7647487882 0.712176265 0 1.9531431385 1.3970229075 -0.6893592349 0 -0.6308374242 1.0244510058 -2.8145678322 0 -0.3195425891 2.0770098755 -1.4069983918 0 -2.0009146292 1.7206635728 -1.9025249469 0 -2.7220175926 -1.6521718626 2.3957774629 0 -0.9663159942 -1.8218132388 2.7131931818 0 -1.8416037335 -3.0978962933 1.822014184 0 2.5013294019 1.9833874049 -2.8378587721 0 1.8649289899 0.407191912 -3.3616240761 0 3.5693325874 0.5642850194 -2.8986524507 Gaussian 16 17-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 66 C1[X(C5H12NO3PS2)] 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 0 217.1621609999999 AuxInfo=1/0/N:8;9;10;11;12;7;4;5;6;3;1;2;13;14;15;16;17;18;19;20;21;22;23;24/rA:24nS0S0P0O0O0O0N0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.6722,.5144,1.4441;-2.5685,1.3829,1.2533;-1.2302,.1512,.5577;-.9859,.1134,-1.0327;-1.4895,-1.4297,.7152;2.2904,-1.6247,-1.5213;2.2009,.6268,-1.2937;1.6655,-.815,.6274;2.061,-.6233,-.8344;-.9869,1.3247,-1.8317;-1.7739,-2.0277,2.0069;2.5553,.9072,-2.6781;2.5811,-.8831,1.2215;1.1397,-1.7647,.7122;1.9531,1.397,-.6894;-.6308,1.0245,-2.8146;-.3195,2.077,-1.407;-2.0009,1.7207,-1.9025;-2.722,-1.6522,2.3958;-.9663,-1.8218,2.7132;-1.8416,-3.0979,1.822;2.5013,1.9834,-2.8379;1.8649,.4072,-3.3616;3.5693,.5643,-2.8987; 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 Dimethoate CONF61 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 32 32 31 16 16 16 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 0 0 1 0 0 0 2 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 4.5500000 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 372 A 360 A 360 570 372 60 60 1156.5427921358 24 24 24 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 -0.0273460213 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 3.360487 0.000000 2.129947 1.947370 0.000000 3.007377 3.056516 1.609457 0.000000 2.997306 3.060170 1.609764 2.385424 0.000000 3.998479 6.352448 4.457634 3.740845 4.396378 0.000000 3.137671 5.459546 3.927622 3.238415 4.678084 2.264734 0.000000 1.849589 4.811387 3.053403 3.263034 3.215550 2.379665 2.460847 0.000000 2.900791 5.460415 3.656454 3.140968 3.957017 1.235815 1.339150 1.526368 0.000000 3.760344 3.467335 2.673122 1.451109 3.785056 4.420023 3.307427 4.202475 3.752288 0.000000 3.572458 3.582151 2.672747 3.800618 1.451510 5.397141 5.808564 3.899121 4.975103 5.156881 0.000000 4.548910 6.475808 5.037033 3.984657 5.773798 2.796234 1.456285 3.831915 2.446654 3.665825 7.021750 0.000000 2.376190 5.626178 4.004490 4.335585 4.138220 2.856090 2.958068 1.093575 2.136449 5.189125 4.570850 4.290942 0.000000 2.439020 4.894022 3.051391 3.330181 2.650480 2.516373 3.296839 1.088907 2.131550 4.531981 3.199116 4.542817 1.764753 0.000000 2.640349 4.921358 3.638790 3.225412 4.670694 3.152239 1.009869 2.590262 2.028406 3.155038 5.734936 2.134816 3.040456 3.552862 0.000000 4.482644 4.520065 3.534655 2.032508 4.384044 4.150220 3.238849 4.528072 3.725915 1.087642 5.819707 3.191252 5.499509 4.832420 3.366345 0.000000 3.399101 3.552052 2.897925 2.107065 4.262614 4.530738 2.910107 4.054940 3.645098 1.091653 5.533418 3.353939 4.907587 4.623779 2.478404 1.784947 0.000000 4.449748 3.224239 3.018245 2.090479 4.127840 5.454570 4.384371 5.125647 4.809835 1.090837 5.420852 4.692820 6.126441 5.371041 4.148625 1.787077 1.788726 0.000000 4.137679 3.246615 2.975956 4.229179 2.095874 6.361495 6.560570 4.803992 5.862572 5.453833 1.091425 7.755304 5.485717 4.214247 6.377522 6.219730 5.842926 5.511026 0.000000 3.123021 3.868924 2.934053 4.216303 2.102216 5.345646 5.664102 3.505820 4.815212 5.527883 1.092427 6.993942 3.961099 2.905604 5.519195 6.226549 5.709213 5.909686 1.792211 0.000000 4.417094 4.574879 3.539629 4.381126 2.032668 5.515574 6.318454 4.351843 5.330133 5.799999 1.088140 7.458196 4.982578 3.449212 6.396202 6.321202 6.286720 6.092298 1.787303 1.785698 0.000000 4.882489 6.542315 5.367569 4.349245 6.340410 3.846573 2.077283 4.531803 3.317045 3.689729 7.605147 1.089303 4.970025 5.339042 2.293552 3.275755 3.164403 4.605874 8.239636 7.570885 8.148308 0.000000 4.952672 6.473441 5.000616 3.692872 5.589947 2.774254 2.106551 4.176776 2.736324 3.363869 6.927550 1.092688 4.814820 4.673239 2.851061 2.628522 3.373540 4.335773 7.643869 7.063131 7.272835 1.778687 0.000000 5.220663 7.455367 5.928932 4.943175 6.529046 2.885205 2.110075 4.237897 2.818993 4.740906 7.702794 1.092913 4.477392 4.936163 2.861206 4.226139 4.431334 5.775564 8.516147 7.599894 8.060676 1.777126 1.773136 0.000000 C5H12NO3PS2 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 0 217.1621609999999 AuxInfo=1/0/N:8;9;10;11;12;7;4;5;6;3;1;2;13;14;15;16;17;18;19;20;21;22;23;24/rA:24nS0S0P0O0O0O0N0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1914,-.6625,1.5076;-2.7525,1.2791,.5259;-1.2493,.2207,-.1164;-.1433,.9486,-1.0314;-1.5436,-.979,-1.1486;2.8384,-1.3105,-1.0199;2.6229,.3243,.5326;1.0974,-1.6062,.5752;2.2534,-.826,-.0451;.3039,2.3009,-.7536;-2.5091,-2.0202,-.8477;3.7006,1.1463,-.0002;1.5126,-2.3063,1.3056;.622,-2.1875,-.2133;2.0711,.6825,1.2987;1.1576,2.4643,-1.4074;.6069,2.4088,.2896;-.4918,3.0093,-.9879;-3.5121,-1.5956,-.7778;-2.2481,-2.531,.082;-2.4537,-2.7165,-1.6821;3.7412,2.0745,.5684;3.5246,1.3773,-1.0535;4.6618,.6332,.0854; 0.9748442 0.4489550 0.3883654 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= 360 RedAO= T EigKep= 1.67D-05 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 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= 370 369 369 370 370 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -1616.25514204462 -1616.25514204 1 1.612670646222e+03 -6.138389160279e+03 1.752946235519e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415293661 LenY= 1415154836 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 5.1816 239.28 0.0007 0.000 60 61 0.68603 -1616.06472026 2 Singlet-A 5.3835 230.31 0.0235 0.000 59 61 0.68762 3 Singlet-A 5.5569 223.12 0.0019 0.000 57 62 0.19699 58 62 0.23104 58 63 -0.10075 60 62 0.56267 4 Singlet-A 5.7022 217.43 0.0130 0.000 56 61 -0.13595 56 62 0.11104 57 61 0.30703 57 62 0.10360 58 61 0.51390 60 62 -0.14027 60 63 -0.17942 5 Singlet-A 5.9481 208.44 0.0071 0.000 57 62 0.17103 58 61 -0.21975 58 62 0.21333 59 62 0.37593 59 65 0.24415 60 62 -0.25429 60 65 -0.21898 6 Singlet-A 5.9519 208.31 0.0143 0.000 58 61 0.30077 58 62 -0.16432 59 62 0.40830 59 65 0.18038 60 62 0.20992 60 63 0.20888 60 64 0.18379 7 Singlet-A 6.0224 205.87 0.0114 0.000 57 61 0.38669 58 61 -0.15854 59 62 0.22637 59 63 0.25387 59 64 0.27062 59 65 -0.31532 8 Singlet-A 6.0404 205.26 0.0020 0.000 57 61 0.46080 57 62 -0.15173 58 61 -0.18345 59 62 -0.17486 59 63 -0.19891 59 64 -0.22922 59 65 0.24737 60 62 0.11703 9 Singlet-A 6.1909 200.27 0.1086 0.000 55 61 0.10447 56 61 0.11174 59 62 -0.20525 59 63 0.10761 59 64 -0.15168 59 65 -0.13515 59 66 0.12159 59 67 0.20061 60 63 0.26340 60 64 0.35993 60 65 -0.29521 10 Singlet-A 6.2436 198.58 0.0238 0.000 58 62 0.20919 58 63 0.10491 60 63 0.43632 60 64 -0.40166 60 66 0.16110 60 67 0.15688 PT6430.900S 2024-09-17T12:00:13.000 -88.87307 -88.82145 -77.20077 -19.17099 -19.17054 -19.10331 -14.34794 -10.28748 -10.22929 -10.22912 -10.22045 -10.19953 -7.95952 -7.90931 -6.68319 -5.92311 -5.91953 -5.91366 -5.87369 -5.86604 -5.86579 -4.84515 -4.84498 -4.84332 -1.09328 -1.05200 -1.04988 -0.93482 -0.81754 -0.77063 -0.72407 -0.71549 -0.69909 -0.67388 -0.59449 -0.57700 -0.52717 -0.52241 -0.50317 -0.49145 -0.47382 -0.47008 -0.46237 -0.44781 -0.44745 -0.43650 -0.41919 -0.40102 -0.39817 -0.38260 -0.37309 -0.36727 -0.35013 -0.32759 -0.31438 -0.29420 -0.27431 -0.27061 -0.25915 -0.25507 -0.02575 -0.01094 0.00258 0.00329 0.00817 0.01453 0.01867 0.02472 0.03403 0.03769 0.04510 0.04677 0.05142 0.05995 0.06472 0.06860 0.07087 0.07760 0.08141 0.08601 0.09134 0.09268 0.09496 0.10296 0.10440 0.11099 0.11398 0.11877 0.12090 0.12980 0.13611 0.14304 0.14409 0.15329 0.15718 0.15969 0.16553 0.17421 0.17676 0.17995 0.18606 0.19833 0.20018 0.20389 0.20868 0.21557 0.21983 0.22514 0.23265 0.23691 0.23850 0.24082 0.25412 0.25897 0.26582 0.27393 0.27748 0.28508 0.28867 0.29201 0.29301 0.30270 0.31125 0.32178 0.32482 0.33025 0.33624 0.33848 0.34626 0.35007 0.35217 0.35761 0.36782 0.37377 0.37942 0.38164 0.39097 0.42064 0.42450 0.44474 0.45121 0.46403 0.47116 0.48032 0.48930 0.51426 0.52569 0.53146 0.54639 0.55572 0.56675 0.57534 0.59278 0.60411 0.61248 0.62297 0.63161 0.64039 0.64775 0.65571 0.66409 0.66782 0.68947 0.69385 0.69999 0.71475 0.71977 0.73076 0.73754 0.74365 0.75432 0.76298 0.78482 0.80596 0.83180 0.83310 0.84003 0.85596 0.86521 0.86833 0.88008 0.89538 0.91000 0.92344 0.92689 0.94145 0.95278 0.97559 0.99990 1.00649 1.04117 1.05035 1.06136 1.07142 1.09477 1.10768 1.11638 1.12793 1.15801 1.17707 1.19374 1.19981 1.20940 1.23351 1.26056 1.26602 1.28251 1.30939 1.31741 1.34474 1.38798 1.39336 1.42410 1.44051 1.44743 1.46129 1.48044 1.52775 1.53709 1.54105 1.55148 1.55625 1.57027 1.57966 1.58547 1.59325 1.62670 1.63002 1.64812 1.65396 1.66595 1.67169 1.68109 1.69161 1.69596 1.70233 1.71576 1.71726 1.74786 1.75717 1.76061 1.77829 1.79469 1.81207 1.83037 1.86661 1.87645 1.89512 1.90890 1.93117 1.95379 1.95954 1.98559 2.00783 2.04556 2.06016 2.07883 2.10867 2.11941 2.13481 2.15381 2.16676 2.18372 2.22458 2.23899 2.29316 2.35990 2.43896 2.44468 2.44853 2.48224 2.48994 2.49468 2.50390 2.51028 2.52132 2.53263 2.54941 2.56202 2.58016 2.59324 2.59623 2.62445 2.64158 2.65064 2.70601 2.72002 2.77947 2.79344 2.81701 2.83985 2.86616 2.88252 2.89288 2.91051 2.92015 2.93539 2.97525 2.97964 3.00458 3.02019 3.03349 3.06498 3.08138 3.11615 3.16790 3.25710 3.29535 3.33934 3.38622 3.39930 3.58839 3.64527 3.75896 3.76784 3.78223 3.78773 3.80833 3.81412 3.83173 3.89839 3.98009 3.99704 4.02714 4.12105 4.83519 4.93981 5.02817 5.06234 5.07338 5.07716 5.13483 5.22551 5.42539 5.49151 5.75575 7.14173 7.91421 7.95780 13.90274 13.95984 13.99495 17.34043 17.34896 17.35735 17.41903 17.45178 17.49809 23.82639 23.86894 23.90740 23.92374 23.93567 35.59872 49.87027 49.89365 50.00407 163.26423 189.10048 189.15067 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 S S P O O O N C C C C C H H H H H H H H H H H H 0.303862 -0.172665 -0.227362 -0.111125 -0.127380 -0.454324 -0.173698 -0.494753 0.017433 -0.423836 -0.373290 -0.295745 0.261965 0.271931 0.301384 0.194933 0.188823 0.209199 0.199472 0.193028 0.194359 0.167534 0.174901 0.175357 -0.00000 1.6319 0.9689 2.7390 3.3322 -101.7987 -83.2289 -101.4816 22.4611 14.1342 -5.2462 -6.2957 12.2742 -5.9785 22.4611 14.1342 -5.2462 15.9224 -4.2576 -5.2649 -0.9310 9.3795 12.8942 3.5783 2.6236 -5.1186 -18.2523 -2598.5181 -973.1474 -553.0162 221.1897 114.4819 85.3984 -15.3777 31.4531 -4.5659 -588.2922 -547.6139 -251.4498 -21.0028 48.4493 29.8614 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON32 ALCAMI 2024-09-17T00:00:00.000 0 Electronic spectrum Dimethoate CONF61 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1616.255142 RMSD=3.926e-09 PG=C01 [X(C5H12N1O3P1S2)] 0 0.6721798535 0.5144126763 1.4440824068 0 -2.5685272773 1.3829193174 1.2533362413 0 -1.2301914887 0.1511921201 0.5576683302 0 -0.9858727336 0.113437278 -1.0326885676 0 -1.4895389074 -1.4297095273 0.7152433393 0 2.2904220591 -1.6246936665 -1.5212758124 0 2.2009255477 0.6267963466 -1.2936690802 0 1.6654806781 -0.814982623 0.6273569595 0 2.0610173153 -0.6233161447 -0.8343588384 0 -0.9869329563 1.3247426437 -1.8317221456 0 -1.7738847402 -2.0277211339 2.0069126019 0 2.5553370592 0.9072248481 -2.6780524497 0 2.5810570806 -0.8830557472 1.2214880709 0 1.1396780842 -1.7647487882 0.712176265 0 1.9531431385 1.3970229075 -0.6893592349 0 -0.6308374242 1.0244510058 -2.8145678322 0 -0.3195425891 2.0770098755 -1.4069983918 0 -2.0009146292 1.7206635728 -1.9025249469 0 -2.7220175926 -1.6521718626 2.3957774629 0 -0.9663159942 -1.8218132388 2.7131931818 0 -1.8416037335 -3.0978962933 1.822014184 0 2.5013294019 1.9833874049 -2.8378587721 0 1.8649289899 0.407191912 -3.3616240761 0 3.5693325874 0.5642850194 -2.8986524507 Gaussian 16 17-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 66 C1[X(C5H12NO3PS2)] 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 0 217.1621609999999 AuxInfo=1/0/N:8;9;10;11;12;7;4;5;6;3;1;2;13;14;15;16;17;18;19;20;21;22;23;24/rA:24nS0S0P0O0O0O0N0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.6722,.5144,1.4441;-2.5685,1.3829,1.2533;-1.2302,.1512,.5577;-.9859,.1134,-1.0327;-1.4895,-1.4297,.7152;2.2904,-1.6247,-1.5213;2.2009,.6268,-1.2937;1.6655,-.815,.6274;2.061,-.6233,-.8344;-.9869,1.3247,-1.8317;-1.7739,-2.0277,2.0069;2.5553,.9072,-2.6781;2.5811,-.8831,1.2215;1.1397,-1.7647,.7122;1.9531,1.397,-.6894;-.6308,1.0245,-2.8146;-.3195,2.077,-1.407;-2.0009,1.7207,-1.9025;-2.722,-1.6522,2.3958;-.9663,-1.8218,2.7132;-1.8416,-3.0979,1.822;2.5013,1.9834,-2.8379;1.8649,.4072,-3.3616;3.5693,.5643,-2.8987; 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 Dimethoate CONF61 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 32 32 31 16 16 16 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 0 0 1 0 0 0 2 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 4.5500000 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 672 A 600 A 600 870 672 60 60 1156.5427921358 24 24 24 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 -0.0273460213 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 3.360487 0.000000 2.129947 1.947370 0.000000 3.007377 3.056516 1.609457 0.000000 2.997306 3.060170 1.609764 2.385424 0.000000 3.998479 6.352448 4.457634 3.740845 4.396378 0.000000 3.137671 5.459546 3.927622 3.238415 4.678084 2.264734 0.000000 1.849589 4.811387 3.053403 3.263034 3.215550 2.379665 2.460847 0.000000 2.900791 5.460415 3.656454 3.140968 3.957017 1.235815 1.339150 1.526368 0.000000 3.760344 3.467335 2.673122 1.451109 3.785056 4.420023 3.307427 4.202475 3.752288 0.000000 3.572458 3.582151 2.672747 3.800618 1.451510 5.397141 5.808564 3.899121 4.975103 5.156881 0.000000 4.548910 6.475808 5.037033 3.984657 5.773798 2.796234 1.456285 3.831915 2.446654 3.665825 7.021750 0.000000 2.376190 5.626178 4.004490 4.335585 4.138220 2.856090 2.958068 1.093575 2.136449 5.189125 4.570850 4.290942 0.000000 2.439020 4.894022 3.051391 3.330181 2.650480 2.516373 3.296839 1.088907 2.131550 4.531981 3.199116 4.542817 1.764753 0.000000 2.640349 4.921358 3.638790 3.225412 4.670694 3.152239 1.009869 2.590262 2.028406 3.155038 5.734936 2.134816 3.040456 3.552862 0.000000 4.482644 4.520065 3.534655 2.032508 4.384044 4.150220 3.238849 4.528072 3.725915 1.087642 5.819707 3.191252 5.499509 4.832420 3.366345 0.000000 3.399101 3.552052 2.897925 2.107065 4.262614 4.530738 2.910107 4.054940 3.645098 1.091653 5.533418 3.353939 4.907587 4.623779 2.478404 1.784947 0.000000 4.449748 3.224239 3.018245 2.090479 4.127840 5.454570 4.384371 5.125647 4.809835 1.090837 5.420852 4.692820 6.126441 5.371041 4.148625 1.787077 1.788726 0.000000 4.137679 3.246615 2.975956 4.229179 2.095874 6.361495 6.560570 4.803992 5.862572 5.453833 1.091425 7.755304 5.485717 4.214247 6.377522 6.219730 5.842926 5.511026 0.000000 3.123021 3.868924 2.934053 4.216303 2.102216 5.345646 5.664102 3.505820 4.815212 5.527883 1.092427 6.993942 3.961099 2.905604 5.519195 6.226549 5.709213 5.909686 1.792211 0.000000 4.417094 4.574879 3.539629 4.381126 2.032668 5.515574 6.318454 4.351843 5.330133 5.799999 1.088140 7.458196 4.982578 3.449212 6.396202 6.321202 6.286720 6.092298 1.787303 1.785698 0.000000 4.882489 6.542315 5.367569 4.349245 6.340410 3.846573 2.077283 4.531803 3.317045 3.689729 7.605147 1.089303 4.970025 5.339042 2.293552 3.275755 3.164403 4.605874 8.239636 7.570885 8.148308 0.000000 4.952672 6.473441 5.000616 3.692872 5.589947 2.774254 2.106551 4.176776 2.736324 3.363869 6.927550 1.092688 4.814820 4.673239 2.851061 2.628522 3.373540 4.335773 7.643869 7.063131 7.272835 1.778687 0.000000 5.220663 7.455367 5.928932 4.943175 6.529046 2.885205 2.110075 4.237897 2.818993 4.740906 7.702794 1.092913 4.477392 4.936163 2.861206 4.226139 4.431334 5.775564 8.516147 7.599894 8.060676 1.777126 1.773136 0.000000 C5H12NO3PS2 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 0 217.1621609999999 AuxInfo=1/0/N:8;9;10;11;12;7;4;5;6;3;1;2;13;14;15;16;17;18;19;20;21;22;23;24/rA:24nS0S0P0O0O0O0N0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1914,-.6625,1.5076;-2.7525,1.2791,.5259;-1.2493,.2207,-.1164;-.1433,.9486,-1.0314;-1.5436,-.979,-1.1486;2.8384,-1.3105,-1.0199;2.6229,.3243,.5326;1.0974,-1.6062,.5752;2.2534,-.826,-.0451;.3039,2.3009,-.7536;-2.5091,-2.0202,-.8477;3.7006,1.1463,-.0002;1.5126,-2.3063,1.3056;.622,-2.1875,-.2133;2.0711,.6825,1.2987;1.1576,2.4643,-1.4074;.6069,2.4088,.2896;-.4918,3.0093,-.9879;-3.5121,-1.5956,-.7778;-2.2481,-2.531,.082;-2.4537,-2.7165,-1.6821;3.7412,2.0745,.5684;3.5246,1.3773,-1.0535;4.6618,.6332,.0854; 0.9748442 0.4489550 0.3883654 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= 600 RedAO= T EigKep= 1.15D-05 NBF= 600 NBsUse= 600 1.00D-06 EigRej= -1.00D+00 NBFU= 600 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= 665 663 663 663 665 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -1616.25866826154 -1616.32659930445 -0.067931042904 -1616.32269352473 0.003905779720 -1616.32920149244 -0.006507967717 -1616.32931463464 -0.000113142192 -1616.32932096788 -0.000006333239 -1616.32932203176 -0.000001063882 -1616.32932211124 -0.000000079480 -1616.32932212501 -0.000000013770 -1616.32932212561 -0.000000000598 -1616.32932212583 -0.000000000226 -1616.32932213 11 1.612396242234e+03 -6.138764408981e+03 1.753521708128e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414662773 LenY= 1414210517 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. PT5458.100S 2024-09-17T12:12:13.000 -88.86962 -88.81768 -77.18680 -19.16870 -19.16832 -19.10211 -14.34637 -10.28423 -10.22610 -10.22581 -10.21710 -10.19779 -7.95506 -7.90500 -6.66536 -5.91826 -5.91504 -5.91008 -5.86838 -5.86233 -5.86217 -4.82765 -4.82760 -4.82579 -1.08502 -1.04807 -1.04336 -0.93229 -0.81136 -0.76316 -0.71942 -0.71052 -0.69563 -0.66982 -0.59220 -0.57258 -0.52338 -0.51851 -0.49968 -0.48851 -0.47189 -0.46819 -0.46042 -0.44517 -0.44477 -0.43472 -0.41722 -0.39846 -0.39593 -0.37964 -0.37136 -0.36460 -0.34789 -0.32624 -0.31180 -0.29227 -0.27341 -0.26936 -0.25750 -0.25364 -0.02217 -0.01143 0.00242 0.00261 0.00782 0.01367 0.01880 0.02350 0.03266 0.03675 0.04364 0.04468 0.04965 0.05811 0.06308 0.06605 0.06890 0.07653 0.07837 0.08424 0.08933 0.08987 0.09337 0.10035 0.10063 0.10902 0.11128 0.11605 0.11862 0.12530 0.13100 0.13897 0.14015 0.14460 0.14987 0.15453 0.15823 0.16607 0.16965 0.17438 0.17930 0.18999 0.19224 0.19674 0.20013 0.20179 0.21171 0.21641 0.21935 0.22634 0.22860 0.23001 0.23263 0.23486 0.24282 0.25032 0.25269 0.25890 0.26210 0.26703 0.27662 0.28015 0.28204 0.28925 0.29485 0.29821 0.30276 0.30758 0.31131 0.31775 0.32148 0.32483 0.33261 0.33370 0.33735 0.33996 0.34895 0.35127 0.35601 0.35891 0.36857 0.37315 0.37806 0.38212 0.39771 0.39949 0.40556 0.42274 0.42487 0.43333 0.43690 0.44200 0.45736 0.45961 0.47013 0.47132 0.47739 0.48494 0.49130 0.50172 0.50951 0.51524 0.52599 0.53117 0.53387 0.54147 0.54678 0.55442 0.56345 0.57050 0.57827 0.58344 0.59100 0.59706 0.60259 0.60904 0.61947 0.62245 0.62928 0.63757 0.64215 0.64746 0.65790 0.66833 0.67504 0.67881 0.68660 0.69082 0.70424 0.70794 0.71361 0.72400 0.72557 0.74030 0.74701 0.75179 0.76914 0.77616 0.78340 0.78715 0.80870 0.81695 0.83264 0.83489 0.84594 0.85327 0.86680 0.87090 0.88704 0.89655 0.90652 0.91086 0.91754 0.93078 0.93872 0.94902 0.95424 0.96312 0.97359 0.97577 0.98153 0.98989 0.99848 0.99998 1.01060 1.02136 1.03193 1.03453 1.04199 1.05598 1.06104 1.06583 1.06787 1.07712 1.07917 1.08648 1.09671 1.10441 1.10816 1.11601 1.12189 1.12910 1.13793 1.14461 1.15021 1.15670 1.15858 1.17045 1.17623 1.17982 1.19129 1.19331 1.20006 1.21033 1.21481 1.22426 1.23428 1.24329 1.25569 1.26296 1.27196 1.27821 1.27950 1.29339 1.29770 1.31565 1.32151 1.33259 1.33789 1.34412 1.34828 1.35989 1.36828 1.38026 1.38966 1.40218 1.41508 1.42067 1.42724 1.43185 1.44905 1.45655 1.46310 1.47437 1.47805 1.49175 1.49970 1.51047 1.52228 1.52805 1.54702 1.55897 1.56804 1.57950 1.62730 1.63857 1.65154 1.66674 1.68370 1.69572 1.70211 1.72161 1.73665 1.74530 1.75395 1.76199 1.76736 1.78373 1.80735 1.82678 1.82863 1.83927 1.86493 1.87440 1.89928 1.90430 1.91519 1.92565 1.93047 1.93757 1.95030 1.95750 1.98537 1.99638 2.00226 2.00917 2.02468 2.04940 2.06641 2.07750 2.08156 2.08830 2.09510 2.11296 2.11659 2.14055 2.14383 2.15799 2.16385 2.18325 2.20884 2.24014 2.24651 2.26880 2.28059 2.28623 2.29690 2.30377 2.31991 2.33829 2.36358 2.40837 2.42733 2.44702 2.44764 2.46246 2.46656 2.49752 2.51810 2.54697 2.58601 2.68069 2.70665 2.73827 2.75664 2.77953 2.79081 2.80842 2.82365 2.83239 2.85214 2.86574 2.87539 2.89646 2.91711 2.93075 2.94163 2.96443 2.99447 3.00317 3.01673 3.02355 3.03959 3.06368 3.07240 3.07468 3.09459 3.12404 3.13231 3.17037 3.18920 3.23143 3.24237 3.27272 3.29329 3.30832 3.32102 3.32439 3.33939 3.35622 3.36936 3.37408 3.39221 3.40716 3.41955 3.42611 3.45667 3.51675 3.53406 3.55376 3.55938 3.57190 3.58381 3.59389 3.61114 3.61677 3.63558 3.64636 3.68003 3.68508 3.70926 3.72241 3.76008 3.76356 3.78787 3.79225 3.79854 3.82562 3.85417 3.86339 3.88547 3.90552 3.95311 4.04209 4.06123 4.11960 4.12626 4.15267 4.17237 4.17277 4.19863 4.21640 4.23088 4.24029 4.25808 4.27569 4.28372 4.29035 4.29167 4.32077 4.33091 4.34155 4.34952 4.39877 4.41303 4.42065 4.42880 4.43476 4.44617 4.45736 4.46939 4.47558 4.47665 4.49736 4.51778 4.55639 4.57964 4.59416 4.60557 4.67247 4.68589 4.71279 4.73802 4.74972 4.75783 4.77340 4.79765 4.81602 4.82302 4.85336 4.85600 4.91545 4.93281 4.95482 4.99182 5.04066 5.05003 5.10245 5.12639 5.14315 5.15278 5.16714 5.22834 5.24398 5.27066 5.27361 5.33593 5.35844 5.38522 5.39912 5.44860 5.47019 5.49138 5.52382 5.52714 5.57368 5.59065 5.59834 5.60981 5.61502 5.64037 5.66827 5.69324 5.73267 5.76137 5.77149 5.78420 5.81492 5.82510 5.84484 5.86022 5.87047 5.99977 6.04641 6.26112 6.27583 6.29752 6.37270 6.43026 6.71128 6.89631 7.13689 7.24179 7.26370 7.28427 7.28622 7.32958 7.33895 7.35330 7.38061 7.46274 7.58859 7.62624 7.80773 7.89710 7.92030 7.93702 7.94242 7.94893 7.95939 7.98905 8.03106 8.06131 8.10501 8.14438 8.15780 8.15984 8.28788 8.42406 10.39558 10.61359 10.79893 11.15441 11.32344 14.19454 14.25415 14.29977 14.38131 14.39483 14.40346 14.41043 14.41891 14.45367 14.46305 14.50328 14.67079 14.69964 14.76165 14.82163 14.84712 14.94629 15.08597 17.43964 17.47556 17.52221 17.75760 17.78871 17.90839 24.24550 24.26377 24.28020 24.37776 25.14051 36.16003 50.11774 50.14695 50.42928 164.07152 189.30758 189.31992 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 S S P O O O N C C C C C H H H H H H H H H H H H -0.359290 -0.606220 0.989154 -0.468297 -0.515130 -0.848886 -0.650757 -0.252055 0.818072 -0.117628 -0.137251 -0.069624 0.189939 0.222261 0.259361 0.175255 0.176294 0.174849 0.179054 0.186962 0.168556 0.160123 0.169532 0.155724 -0.00000 1.7221 0.9165 2.5466 3.2079 -101.5069 -83.2338 -100.0547 22.0336 14.0436 -5.1042 -6.5751 11.6980 -5.1229 22.0336 14.0436 -5.1042 15.6417 -4.3850 -6.1352 -0.9606 9.8186 13.1554 2.9791 2.3162 -4.8520 -17.9805 -2594.6576 -976.2013 -546.7002 214.2077 114.1786 81.8077 -15.0274 32.3239 -4.5844 -589.0250 -544.4491 -250.6146 -20.6086 47.5477 29.5724 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON32 ALCAMI 2024-09-17T00:00:00.000 0 Single Point Dimethoate CONF61 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1616.3293221 RMSD=5.876e-09 Dipole=0.8656206,0.9170124,0.0513785 Quadrupole=-3.9295533,-0.4321173,4.3616706,11.9879304,3.6670401,-16.5621907 PG=C01 [X(C5H12N1O3P1S2)] 0 0.6721798535 0.5144126763 1.4440824068 0 -2.5685272773 1.3829193174 1.2533362413 0 -1.2301914887 0.1511921201 0.5576683302 0 -0.9858727336 0.113437278 -1.0326885676 0 -1.4895389074 -1.4297095273 0.7152433393 0 2.2904220591 -1.6246936665 -1.5212758124 0 2.2009255477 0.6267963466 -1.2936690802 0 1.6654806781 -0.814982623 0.6273569595 0 2.0610173153 -0.6233161447 -0.8343588384 0 -0.9869329563 1.3247426437 -1.8317221456 0 -1.7738847402 -2.0277211339 2.0069126019 0 2.5553370592 0.9072248481 -2.6780524497 0 2.5810570806 -0.8830557472 1.2214880709 0 1.1396780842 -1.7647487882 0.712176265 0 1.9531431385 1.3970229075 -0.6893592349 0 -0.6308374242 1.0244510058 -2.8145678322 0 -0.3195425891 2.0770098755 -1.4069983918 0 -2.0009146292 1.7206635728 -1.9025249469 0 -2.7220175926 -1.6521718626 2.3957774629 0 -0.9663159942 -1.8218132388 2.7131931818 0 -1.8416037335 -3.0978962933 1.822014184 0 2.5013294019 1.9833874049 -2.8378587721 0 1.8649289899 0.407191912 -3.3616240761 0 3.5693325874 0.5642850194 -2.8986524507