Gaussian 16 GINC-HAMILTON09 ALCAMI Optimization Dimethoate CONF54 water 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=Water) 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:-.0809,.2168,-1.908;-2.9747,.6963,-.4181;-1.0797,.5653,-.1262;-.6012,-.5619,.9126;-.3123,1.8422,.4498;1.729,-2.0803,-.7598;2.7294,-.5965,.6075;1.6613,.2377,-1.3773;2.0249,-.9248,-.4758;-1.1772,-1.8717,.8588;-.6765,2.3873,1.7278;3.1267,-1.5801,1.5883;2.2285,.1396,-2.306;1.9088,1.2082,-.9516;2.8804,.3769,.8181;-1.1534,-2.2834,-.151;-2.2071,-1.8518,1.2131;-.5811,-2.5028,1.5123;-.2165,3.3693,1.7899;-.3018,1.76,2.5355;-1.7579,2.4929,1.8184;2.2628,-2.0287,2.0812;3.7335,-1.0889,2.3428;3.7203,-2.3744,1.1389; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6489040/Gau-2926450.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6489040/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 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=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 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 CONF54 water 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 2.0723 1.8213 1.9218 1.6058 1.5972 1.4318 1.4363 1.2261 1.3332 1.4448 1.0073 1.5154 1.0927 1.0882 1.0907 1.0894 1.0866 1.0862 1.0891 1.0904 1.0911 1.0856 1.0887 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 24 102.037 110.8619 107.1287 102.2923 116.1019 118.2979 100.6473 119.8655 120.1612 121.9539 119.1471 118.3424 113.2099 104.348 109.9869 108.1878 113.3835 107.1258 123.2168 121.821 114.9101 111.7927 110.5733 106.7365 109.188 109.0017 109.4922 106.6561 110.7361 111.2334 109.4284 109.1277 109.5935 111.6446 108.5084 111.4917 108.3373 108.5563 108.1955 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 7 176.717 -55.6834 49.6852 67.1519 -175.4457 -60.8342 -80.3524 44.1165 173.1112 -177.7547 60.1551 -67.4095 50.4952 -71.3853 169.5994 -165.7502 75.2694 -46.8569 -4.2507 178.335 -175.5502 7.0355 -63.8327 176.8412 57.7824 107.5341 -11.792 -130.8508 48.5471 -133.9987 -66.5842 110.87 174.7465 -7.7993 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 1172.4035674095 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= 1.53D-05 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Berny optimization. local minimum Step number 33 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00088 0.00196 0.00358 0.00484 0.00729 0.01628 0.01686 0.02550 0.02588 0.03651 0.04409 0.06485 0.06971 0.07549 0.07748 0.10213 0.10236 0.10740 0.10847 0.11809 0.12747 0.14446 0.14767 0.15166 0.15391 0.15688 0.15883 0.15972 0.16025 0.16120 0.16207 0.16262 0.17026 0.17377 0.19558 0.21398 0.22465 0.23849 0.24326 0.24576 0.25372 0.25836 0.26334 0.28251 0.30864 0.34548 0.34737 0.34754 0.34784 0.34879 0.34944 0.34978 0.35102 0.35195 0.35271 0.35344 0.38431 0.39135 0.40622 0.42928 0.46459 0.49801 0.54909 0.59103 0.76802 0.92030 -2.23015443e-08 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 3.99233 3.50439 3.68762 3.05286 3.03859 2.74109 2.75624 2.34182 2.53589 2.75479 1.91094 2.87244 2.06161 2.05586 2.06265 2.06184 2.05533 2.05504 2.06024 2.06218 2.06654 2.05681 2.06083 1.77950 1.95460 1.88113 1.77332 2.01796 2.06873 1.73963 2.13729 2.12698 2.11805 2.04850 2.04942 1.97314 1.80997 1.89684 1.89791 1.96900 1.90970 2.14925 2.12138 2.01248 1.92366 1.92312 1.84310 1.92907 1.91815 1.92503 1.84001 1.91363 1.92573 1.92857 1.92120 1.93268 1.93231 1.89391 1.92843 1.90835 1.89829 1.90228 2.98415 -1.06047 0.75887 1.03246 3.08486 -1.16783 -1.28372 0.91802 -3.12681 -2.85135 1.28259 -0.92166 1.02404 -1.10954 3.09490 -3.02301 1.18392 -0.94924 -0.19198 2.96358 -2.93796 0.21760 -1.05087 3.13792 1.05329 1.69491 -0.39949 -2.48412 1.17464 -1.98068 -0.82550 2.30237 -2.94739 0.18049 -0.00001 -0.00001 -0.00001 0.00000 0.00003 -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 -0.00002 0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -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 0.00001 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 0.00001 0.00004 0.00000 -0.00002 -0.00002 0.00002 0.00006 0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00004 0.00001 -0.00003 0.00001 -0.00001 0.00001 0.00001 -0.00000 -0.00008 -0.00002 -0.00002 -0.00002 0.00001 -0.00003 -0.00000 -0.00000 0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00003 0.00001 -0.00001 0.00000 0.00002 0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00002 -0.00002 -0.00002 0.00004 0.00001 -0.00001 -0.00001 0.00011 0.00008 0.00009 -0.00005 -0.00006 -0.00006 -0.00023 -0.00025 -0.00023 -0.00041 -0.00044 -0.00044 0.00049 0.00050 0.00049 0.00025 0.00025 0.00023 -0.00014 -0.00010 0.00003 0.00006 0.00065 0.00066 0.00065 0.00048 0.00049 0.00049 0.00009 0.00006 0.00012 0.00009 0.00010 0.00007 -0.00004 -0.00002 -0.00002 0.00001 0.00005 -0.00003 -0.00003 -0.00001 0.00003 0.00001 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 -0.00007 0.00005 0.00000 -0.00006 -0.00002 0.00002 -0.00001 0.00004 -0.00001 -0.00002 -0.00002 -0.00005 0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00001 -0.00002 -0.00003 -0.00000 0.00002 0.00000 0.00002 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00019 -0.00017 -0.00021 0.00003 0.00004 0.00004 0.00006 0.00012 0.00013 0.00029 0.00027 0.00028 0.00049 0.00049 0.00049 0.00019 0.00020 0.00019 -0.00009 -0.00010 0.00015 0.00014 0.00004 0.00003 0.00004 -0.00019 -0.00020 -0.00019 0.00003 0.00004 0.00002 0.00003 0.00001 0.00002 -0.00003 0.00002 -0.00001 -0.00001 0.00003 -0.00002 0.00004 -0.00001 0.00003 0.00002 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 -0.00003 0.00006 -0.00003 -0.00005 -0.00002 0.00003 -0.00000 0.00003 -0.00009 -0.00004 -0.00003 -0.00006 0.00002 -0.00003 -0.00002 0.00000 0.00000 0.00002 -0.00000 0.00001 -0.00000 -0.00003 0.00003 -0.00000 -0.00000 0.00001 -0.00001 -0.00002 -0.00004 -0.00000 0.00002 -0.00000 0.00004 -0.00001 -0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00008 -0.00009 -0.00012 -0.00002 -0.00002 -0.00002 -0.00017 -0.00013 -0.00011 -0.00012 -0.00017 -0.00016 0.00098 0.00099 0.00098 0.00044 0.00044 0.00042 -0.00023 -0.00021 0.00017 0.00020 0.00069 0.00069 0.00069 0.00030 0.00029 0.00029 0.00012 0.00010 0.00014 0.00012 0.00011 0.00009 3.99230 3.50442 3.68761 3.05285 3.03862 2.74107 2.75628 2.34181 2.53592 2.75480 1.91094 2.87243 2.06161 2.05586 2.06265 2.06184 2.05533 2.05504 2.06024 2.06217 2.06653 2.05680 2.06084 1.77947 1.95466 1.88110 1.77327 2.01793 2.06876 1.73962 2.13732 2.12689 2.11801 2.04847 2.04936 1.97316 1.80995 1.89682 1.89792 1.96900 1.90972 2.14924 2.12138 2.01247 1.92363 1.92315 1.84310 1.92907 1.91817 1.92503 1.83999 1.91359 1.92573 1.92860 1.92120 1.93272 1.93230 1.89389 1.92845 1.90836 1.89828 1.90227 2.98407 -1.06056 0.75875 1.03244 3.08484 -1.16785 -1.28389 0.91789 -3.12692 -2.85147 1.28242 -0.92182 1.02502 -1.10855 3.09588 -3.02257 1.18437 -0.94881 -0.19221 2.96337 -2.93779 0.21779 -1.05018 3.13860 1.05398 1.69520 -0.39920 -2.48382 1.17476 -1.98058 -0.82536 2.30249 -2.94727 0.18058 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000006 0.001626 0.000430 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.078291e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 2.1127 1.8544 1.9514 1.6155 1.608 1.4505 1.4585 1.2392 1.3419 1.4578 1.0112 1.52 1.091 1.0879 1.0915 1.0911 1.0876 1.0875 1.0902 1.0913 1.0936 1.0884 1.0905 -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 24 101.9578 111.9904 107.7806 101.6039 115.6205 118.5294 99.6732 122.4575 121.8672 121.3551 117.3705 117.4234 113.0524 103.7038 108.681 108.7425 112.8155 109.418 123.1427 121.5459 115.3064 110.2175 110.1869 105.6021 110.5276 109.9021 110.2963 105.4247 109.643 110.3363 110.499 110.0768 110.7342 110.7132 108.5129 110.4907 109.3402 108.7639 108.9925 -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 6 170.9793 -60.7605 43.4798 59.1556 176.7495 -66.9119 -73.5516 52.5987 -179.153 -163.3705 73.4869 -52.8073 58.6732 -63.5719 177.3247 -173.2059 67.8338 -54.3872 -10.9997 169.8004 -168.3328 12.4673 -60.2106 179.7894 60.349 97.1111 -22.889 -142.3293 67.3017 -113.4844 -47.2978 131.9161 -168.8728 -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 -0.0260486980 PCM SMD-Coulomb. 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0.9100142 0.4969003 0.4540462 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. 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= 1.69D-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 1.84774894e+00 2.89416796e+00 -1.20094094e+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 -0.001844303 -0.000046251 -0.012940601 -0.016841140 0.001585869 -0.001170079 0.003755841 0.000929375 -0.003307572 0.004140634 0.002894817 0.005498877 0.004622312 0.001481490 -0.002652498 -0.003713010 -0.017056746 -0.003452097 0.001955030 0.003241454 0.002841369 0.006082029 0.003093871 -0.002075706 0.003101900 0.012200376 -0.000614338 -0.003599660 -0.012856791 0.001903675 -0.001558578 0.006353372 0.011315379 0.003126624 -0.003853093 0.006436573 -0.000253387 -0.001432373 -0.000516233 -0.000733832 0.000075629 0.001826054 -0.000439522 0.002378700 -0.000276476 0.001439648 0.001117672 -0.001523207 -0.001165341 0.001152237 0.000941288 0.001619312 0.000409593 0.000969944 0.001156034 0.001151628 -0.001074700 0.001108128 -0.002257808 -0.000031582 -0.001292258 0.000039177 -0.001075360 -0.002213043 -0.000597579 -0.000497531 0.001220523 0.001288536 0.001532886 0.000326060 -0.001293157 -0.002058064 0.017056746 0.004704139 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1616.25421999624 -1616.25422049559 -0.000000499347 -1616.25422049991 -0.000000004319 -1616.25422050094 -0.000000001033 -1616.25422050106 -0.000000000119 -1616.25422050113 -0.000000000068 -1616.25422050109 0.000000000040 -1616.25422050 7 1.612668044107e+03 -6.180319978022e+03 1.773994548666e+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) PT56831.700S 2024-09-17T13:50:21.000 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 0.308954 -0.290145 -0.281841 -0.105901 -0.114007 -0.444145 -0.097989 -0.544416 -0.060397 -0.312068 -0.347205 -0.272198 0.269621 0.274181 0.323902 0.202134 0.202699 0.190477 0.188422 0.189456 0.201276 0.175422 0.169361 0.174407 -0.00000 -88.87406 -88.81978 -77.20012 -19.16912 -19.16767 -19.10612 -14.34848 -10.28929 -10.22649 -10.22463 -10.21982 -10.19599 -7.96032 -7.90763 -6.68231 -5.92417 -5.92042 -5.91412 -5.87199 -5.86448 -5.86403 -4.84459 -4.84396 -4.84235 -1.09054 -1.05316 -1.04607 -0.93470 -0.81906 -0.76899 -0.72085 -0.70986 -0.70617 -0.66636 -0.59221 -0.57379 -0.52618 -0.52408 -0.49746 -0.49371 -0.47929 -0.46613 -0.45674 -0.44680 -0.44261 -0.43333 -0.42880 -0.40341 -0.39437 -0.37884 -0.36891 -0.35954 -0.34848 -0.33022 -0.31487 -0.29097 -0.27967 -0.27006 -0.26064 -0.25186 -0.02813 -0.02149 -0.00012 0.00312 0.00889 0.01648 0.02364 0.03144 0.03668 0.04041 0.04533 0.04729 0.05383 0.05696 0.06373 0.07012 0.07641 0.07741 0.08238 0.08467 0.08583 0.09393 0.09800 0.10684 0.11085 0.11396 0.11735 0.12392 0.12873 0.13372 0.13575 0.14251 0.15118 0.15360 0.16056 0.16241 0.16645 0.17590 0.17727 0.18692 0.18886 0.19555 0.19879 0.20567 0.20720 0.21540 0.21659 0.22446 0.23112 0.23275 0.24230 0.25135 0.25585 0.26412 0.27334 0.27503 0.28050 0.28188 0.28534 0.28924 0.29952 0.30691 0.31233 0.31828 0.32337 0.32894 0.33564 0.33947 0.34116 0.34588 0.35107 0.35508 0.36877 0.37533 0.38265 0.39214 0.40791 0.41091 0.42822 0.43985 0.44589 0.46259 0.47088 0.49100 0.49828 0.51007 0.53809 0.53981 0.55083 0.56620 0.57042 0.58273 0.59449 0.60287 0.62833 0.62953 0.63829 0.64757 0.65226 0.65907 0.66977 0.68818 0.69187 0.69845 0.70838 0.71376 0.71917 0.72834 0.73971 0.75062 0.76373 0.77252 0.78942 0.80084 0.82437 0.82542 0.83911 0.85300 0.85812 0.86709 0.88224 0.90054 0.91699 0.92629 0.93760 0.94227 0.97402 0.98262 0.99681 1.01351 1.03056 1.04997 1.08652 1.08836 1.10166 1.10772 1.11678 1.14605 1.17161 1.18263 1.20282 1.22445 1.23941 1.24679 1.25510 1.27246 1.29500 1.30807 1.33180 1.34058 1.37949 1.40861 1.41365 1.45406 1.46185 1.49216 1.51104 1.53625 1.55356 1.56052 1.56966 1.57466 1.58692 1.59903 1.60067 1.61300 1.62387 1.63006 1.63285 1.65256 1.66651 1.67189 1.68609 1.70042 1.72148 1.73246 1.73999 1.74741 1.76063 1.76880 1.77509 1.77923 1.82550 1.82897 1.84295 1.85620 1.85849 1.87486 1.91093 1.92053 1.95173 1.98332 1.98761 2.00981 2.03942 2.05737 2.07046 2.12792 2.14531 2.15300 2.17698 2.18123 2.19691 2.20509 2.22678 2.29736 2.39450 2.43385 2.44501 2.45942 2.47634 2.49214 2.49966 2.51268 2.51684 2.52845 2.53852 2.56101 2.57820 2.58466 2.61232 2.63420 2.63722 2.64713 2.66239 2.70517 2.73905 2.79206 2.80245 2.81770 2.84661 2.85091 2.87345 2.89747 2.91282 2.93935 2.95797 2.96831 2.98608 3.00248 3.02035 3.05730 3.07962 3.08887 3.10755 3.15692 3.23069 3.28483 3.33914 3.36931 3.41643 3.55749 3.62121 3.78056 3.78584 3.79059 3.79752 3.81525 3.81902 3.82752 3.91027 3.98454 4.00924 4.03047 4.14153 4.83734 4.94344 5.05153 5.07022 5.08818 5.10821 5.16127 5.21987 5.44847 5.48994 5.77830 7.13535 7.89743 7.96408 13.93275 13.94497 13.99867 17.32870 17.34343 17.35400 17.43100 17.46411 17.49802 23.83322 23.86202 23.91059 23.93536 23.94309 35.59212 49.88473 49.90415 50.01929 163.25749 189.08283 189.15738 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 0.215552 -0.274441 -0.223997 -0.106743 -0.087456 -0.461811 -0.082787 -0.559909 0.009515 -0.290163 -0.390569 -0.321742 0.266604 0.276585 0.318527 0.200415 0.201581 0.190883 0.193297 0.199494 0.205400 0.172225 0.173495 0.176043 -0.00000 1.55656137e+00 2.63466561e+00 -1.19252340e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.9564 6.6967 -3.0311 8.3478 -113.9211 -87.7551 -87.0792 6.1356 -8.4862 1.4063 -17.6693 8.4967 9.1726 6.1356 -8.4862 1.4063 45.5781 40.0646 9.5990 10.7124 38.1456 -20.2425 8.9776 14.5392 -22.9879 17.7568 -2309.6395 -909.7197 -657.3322 71.6666 -23.5240 -7.6832 -18.9235 -14.8641 -6.7098 -512.1013 -499.1572 -261.4693 29.8107 -14.2077 -0.3950 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1616.2542205 2.397E-9 8.974E-6 -5.5057955,-1.6416372,7.1474327,12.1129685,1.1439087,-1.0592294 C01 [X(C5H12N1O3P1S2)] 1.9877711 1.1580058 2.3439809 -0.000001825 0.000001120 0.000007153 0.000003478 -0.000011136 0.000012957 -0.000034007 -0.000022117 -0.000014754 -0.000004217 -0.000018488 -0.000005921 0.000024484 0.000018261 0.000003038 -0.000002027 0.000012677 0.000002413 0.000004876 0.000016091 0.000001828 -0.000012874 0.000001723 0.000000780 0.000004030 -0.000011099 -0.000014090 0.000013485 0.000006845 0.000008356 -0.000009549 -0.000003051 0.000008367 0.000004390 0.000002688 -0.000000875 -0.000006813 0.000001994 -0.000002291 -0.000007076 0.000001088 -0.000001425 -0.000003208 0.000003085 -0.000001997 0.000005998 -0.000004801 0.000004454 0.000004396 -0.000007740 0.000003885 0.000006816 -0.000002282 0.000005129 -0.000007087 0.000001192 -0.000002083 0.000002306 -0.000000781 -0.000003653 -0.000002588 -0.000003691 0.000001395 0.000007322 0.000002560 -0.000002361 0.000003288 0.000007556 -0.000005442 0.000006403 0.000008306 -0.000004863 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:-.1777,.1439,-2.0102;-2.994,.7667,-.2668;-1.0661,.4995,-.1267;-.595,-.6801,.8716;-.1625,1.7053,.4346;2.0263,-2.0266,-.8076;2.4479,-.3073,.6141;1.6299,.2159,-1.6022;2.0469,-.8119,-.5629;-1.1134,-2.0317,.7788;-.1555,2.0695,1.8469;2.666,-1.1652,1.7724;2.118,-.0239,-2.5479;1.8816,1.2341,-1.3133;2.2624,.6714,.7878;-.9077,-2.4476,-.2092;-2.1855,-2.0385,.9812;-.5824,-2.6014,1.5381;.4383,2.9785,1.9083;.3065,1.2717,2.4289;-1.172,2.262,2.194;1.7452,-1.6884,2.0451;2.9885,-.5445,2.6063;3.4395,-1.904,1.56; Gaussian 16 GINC-HAMILTON09 ALCAMI Optimization Dimethoate CONF54 water 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:-.1777,.1439,-2.0102;-2.994,.7667,-.2668;-1.0661,.4995,-.1267;-.595,-.6801,.8716;-.1625,1.7053,.4346;2.0263,-2.0266,-.8076;2.4479,-.3073,.6141;1.6299,.2159,-1.6022;2.0469,-.8119,-.5629;-1.1134,-2.0317,.7788;-.1555,2.0695,1.8469;2.666,-1.1652,1.7724;2.118,-.0239,-2.5479;1.8816,1.2341,-1.3133;2.2624,.6714,.7878;-.9077,-2.4476,-.2092;-2.1855,-2.0385,.9812;-.5824,-2.6014,1.5381;.4383,2.9785,1.9083;.3065,1.2717,2.4289;-1.172,2.262,2.194;1.7452,-1.6884,2.0451;2.9885,-.5445,2.6063;3.4395,-1.9041,1.56; Optimization Dimethoate CONF54 water 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 2.1127 1.8544 1.9514 1.6155 1.608 1.4505 1.4585 1.2392 1.3419 1.4578 1.0112 1.52 1.091 1.0879 1.0915 1.0911 1.0876 1.0875 1.0902 1.0913 1.0936 1.0884 1.0905 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 24 101.9578 111.9904 107.7806 101.6039 115.6205 118.5294 99.6732 122.4575 121.8672 121.3551 117.3705 117.4234 113.0524 103.7038 108.681 108.7425 112.8155 109.418 123.1427 121.5459 115.3064 110.2175 110.1869 105.6021 110.5276 109.9021 110.2963 105.4247 109.643 110.3363 110.499 110.0768 110.7342 110.7132 108.5129 110.4907 109.3402 108.7639 108.9925 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 7 170.9793 -60.7605 43.4798 59.1556 176.7495 -66.9119 -73.5516 52.5987 -179.153 -163.3705 73.4869 -52.8073 58.6732 -63.5719 177.3247 -173.2059 67.8338 -54.3872 -10.9997 169.8004 -168.3328 12.4673 -60.2106 179.7894 60.349 97.1111 -22.889 -142.3293 67.3017 -113.4844 -47.2978 131.9161 -168.8728 10.3412 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. 0.00081 0.00166 0.00187 0.00324 0.00583 0.00699 0.00831 0.01300 0.02661 0.03786 0.04258 0.04991 0.05946 0.05989 0.06561 0.08239 0.08257 0.08280 0.08294 0.08964 0.09748 0.10690 0.11161 0.11925 0.12088 0.12619 0.12756 0.12952 0.13923 0.14262 0.15471 0.15695 0.17021 0.17587 0.17707 0.18676 0.18693 0.18728 0.18789 0.19628 0.21395 0.21784 0.22583 0.24242 0.26312 0.29551 0.31585 0.32456 0.33242 0.33755 0.33868 0.33924 0.34270 0.34281 0.34433 0.34744 0.34793 0.35107 0.35452 0.36186 0.36716 0.37720 0.46054 0.47774 0.72393 0.82843 Angle between quadratic step and forces= 78.21 degrees. 1 2 3 0.00113614 0.00000132 0.00000000 0.00000128 0.00000000 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 3.99233 3.50439 3.68762 3.05286 3.03859 2.74109 2.75624 2.34182 2.53589 2.75479 1.91094 2.87244 2.06161 2.05586 2.06265 2.06184 2.05533 2.05504 2.06024 2.06218 2.06654 2.05681 2.06083 1.77950 1.95460 1.88113 1.77332 2.01796 2.06873 1.73963 2.13729 2.12698 2.11805 2.04850 2.04942 1.97314 1.80997 1.89684 1.89791 1.96900 1.90970 2.14925 2.12138 2.01248 1.92366 1.92312 1.84310 1.92907 1.91815 1.92503 1.84001 1.91363 1.92573 1.92857 1.92120 1.93268 1.93231 1.89391 1.92843 1.90835 1.89829 1.90228 2.98415 -1.06047 0.75887 1.03246 3.08486 -1.16783 -1.28372 0.91802 -3.12681 -2.85135 1.28259 -0.92166 1.02404 -1.10954 3.09490 -3.02301 1.18392 -0.94924 -0.19198 2.96358 -2.93796 0.21760 -1.05087 3.13792 1.05329 1.69491 -0.39949 -2.48412 1.17464 -1.98068 -0.82550 2.30237 -2.94739 0.18049 -0.00001 -0.00001 -0.00001 0.00000 0.00003 -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 -0.00002 0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -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 0.00001 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 -0.00005 -0.00003 -0.00005 0.00000 0.00013 -0.00007 0.00002 -0.00002 0.00002 0.00002 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00001 -0.00003 0.00013 0.00001 -0.00005 -0.00004 -0.00003 -0.00003 0.00013 -0.00014 -0.00007 0.00001 0.00001 0.00005 -0.00001 -0.00000 -0.00001 -0.00003 0.00001 -0.00002 0.00003 -0.00001 -0.00009 0.00009 0.00000 0.00001 0.00002 -0.00004 0.00000 -0.00008 0.00006 0.00002 -0.00003 0.00003 -0.00002 -0.00003 0.00004 0.00001 -0.00001 0.00001 -0.00010 -0.00005 -0.00010 -0.00008 -0.00008 -0.00008 0.00031 0.00046 0.00037 -0.00004 -0.00015 -0.00005 0.00264 0.00263 0.00262 0.00142 0.00144 0.00142 -0.00005 -0.00011 0.00008 0.00002 0.00124 0.00126 0.00124 0.00111 0.00114 0.00112 -0.00006 0.00001 -0.00006 -0.00000 -0.00004 0.00002 -0.00005 -0.00003 -0.00005 0.00000 0.00013 -0.00007 0.00002 -0.00002 0.00002 0.00002 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00001 -0.00003 0.00013 0.00001 -0.00005 -0.00004 -0.00003 -0.00003 0.00013 -0.00014 -0.00007 0.00001 0.00001 0.00005 -0.00001 -0.00000 -0.00001 -0.00003 0.00001 -0.00002 0.00003 -0.00001 -0.00009 0.00009 0.00000 0.00001 0.00002 -0.00004 0.00000 -0.00008 0.00006 0.00002 -0.00003 0.00003 -0.00002 -0.00003 0.00004 0.00001 -0.00001 0.00001 -0.00010 -0.00005 -0.00010 -0.00008 -0.00008 -0.00008 0.00031 0.00046 0.00037 -0.00004 -0.00015 -0.00005 0.00264 0.00263 0.00262 0.00142 0.00144 0.00142 -0.00005 -0.00011 0.00008 0.00002 0.00124 0.00126 0.00124 0.00111 0.00114 0.00112 -0.00006 0.00001 -0.00006 -0.00000 -0.00004 0.00002 3.99228 3.50437 3.68757 3.05287 3.03872 2.74102 2.75626 2.34180 2.53592 2.75480 1.91093 2.87244 2.06161 2.05586 2.06264 2.06185 2.05534 2.05504 2.06024 2.06217 2.06653 2.05680 2.06084 1.77947 1.95473 1.88114 1.77327 2.01792 2.06870 1.73959 2.13741 2.12684 2.11798 2.04851 2.04943 1.97318 1.80996 1.89684 1.89791 1.96897 1.90971 2.14923 2.12140 2.01247 1.92356 1.92321 1.84311 1.92908 1.91818 1.92500 1.84001 1.91355 1.92579 1.92859 1.92117 1.93271 1.93229 1.89388 1.92847 1.90835 1.89828 1.90229 2.98405 -1.06052 0.75876 1.03238 3.08478 -1.16791 -1.28341 0.91848 -3.12644 -2.85140 1.28244 -0.92171 1.02668 -1.10691 3.09752 -3.02159 1.18537 -0.94782 -0.19203 2.96346 -2.93788 0.21761 -1.04963 3.13918 1.05453 1.69602 -0.39835 -2.48300 1.17458 -1.98067 -0.82557 2.30237 -2.94743 0.18050 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000006 0.005244 0.001136 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -3.451917e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 372 A 360 A 360 570 372 60 60 1177.4236031858 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 -0.0289280205 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 3.370271 0.000000 2.112650 1.951406 0.000000 3.026157 3.023936 1.615507 0.000000 2.900930 3.064434 1.607953 2.463400 0.000000 3.318815 5.770442 4.050602 3.391748 4.501179 0.000000 3.739594 5.616436 3.680760 3.076528 3.301075 2.270438 0.000000 1.854445 4.844258 3.086378 3.445680 3.095064 2.411890 2.419738 0.000000 2.820815 5.290582 3.405967 3.009135 3.494656 1.239237 1.341936 1.520030 0.000000 3.658813 3.530017 2.688695 1.450522 3.871419 3.517688 3.960235 4.271562 3.643521 0.000000 4.311152 3.771283 2.681272 2.950448 1.458539 5.346478 3.734594 4.303493 4.354363 4.344942 0.000000 4.910020 6.318734 4.506228 3.417791 4.246134 2.794223 1.457770 3.790648 2.441660 4.002723 4.293008 0.000000 2.363838 5.653439 4.034220 4.414108 4.133570 2.654754 3.191817 1.090960 2.136903 5.053728 5.372730 4.502000 0.000000 2.432061 5.008465 3.261312 3.817240 2.730409 3.302810 2.532106 1.087916 2.185525 4.900174 3.851541 3.986630 1.778460 0.000000 3.749807 5.361982 3.456055 3.162047 2.659592 3.143291 1.011223 2.513909 2.017698 4.324647 2.987060 2.122622 3.410491 2.208184 0.000000 3.239111 3.832362 2.952458 2.095161 4.268046 3.023887 4.064372 3.933693 3.395636 1.091507 5.019731 4.282883 4.527571 4.749076 4.557608 0.000000 4.212184 3.174978 2.986989 2.094458 4.290416 4.575923 4.959877 5.129668 4.669247 1.091080 4.663304 4.992560 5.918933 5.702242 5.211970 1.793616 0.000000 4.504476 4.518536 3.552568 2.033615 4.465588 3.555006 3.911450 4.763690 3.811770 1.087635 4.700531 3.559474 5.534547 5.377007 4.400794 1.783982 1.787925 0.000000 4.875366 4.626455 3.542553 3.940596 2.038059 5.911756 4.063307 4.623372 4.802267 5.365236 1.087481 4.706555 5.629749 3.937570 3.147298 5.978128 5.737108 5.684556 0.000000 4.605636 4.291294 3.001846 2.654749 2.094044 4.930659 3.220660 4.372172 4.039965 3.956179 1.090231 3.454985 5.452440 4.060294 2.622789 4.718791 4.388999 4.072409 1.789301 0.000000 4.811445 3.407494 2.915973 3.276836 2.103440 6.134368 4.711856 5.142773 5.235517 4.521267 1.091256 5.162746 6.207694 4.762531 4.037618 5.293853 4.581719 4.942676 1.785556 1.794951 0.000000 4.847669 5.816562 4.172117 2.805446 4.213036 2.886406 2.109184 4.116098 2.767800 3.145310 4.215871 1.093565 4.899500 4.453954 2.723358 3.563240 4.087165 2.551208 4.848341 3.313489 4.913007 0.000000 5.640093 6.764917 4.999839 3.983622 4.439174 3.844120 2.077817 4.487296 3.316929 4.730381 4.158650 1.088415 5.253099 4.444306 2.304943 5.170039 5.625174 4.257105 4.404825 3.243946 5.035498 1.780140 0.000000 5.479456 7.201399 5.377926 4.271947 5.221877 2.760048 2.104136 4.215282 2.763847 4.621174 5.366155 1.090545 4.707051 4.531087 2.935127 4.724859 5.656285 4.081994 5.741783 4.544913 6.246921 1.775502 1.773843 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:-.3636,-1.8692,-.565;-3.0845,-.1274,.3947;-1.1932,.0085,-.066;-.2474,.683,1.0568;-.7749,.8958,-1.3401;2.5701,-1.1917,.8312;2.4069,.6417,-.4981;1.3067,-1.3912,-1.2137;2.1481,-.6397,-.1949;-.2237,.224,2.4326;-.8117,2.3536,-1.3088;3.0084,1.5449,.4753;1.7852,-2.3484,-1.4258;1.1751,-.8391,-2.1418;1.8785,1.0564,-1.2539;.0572,-.8299,2.4738;-1.1983,.3787,2.898;.5319,.8283,2.9295;-.6012,2.6701,-2.3277;-.0458,2.725,-.6276;-1.8004,2.7015,-1.0051;2.3726,1.6389,1.3601;3.1281,2.5224,.0119;3.9872,1.1763,.7842; 0.9100142 0.4969003 0.4540462 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= 1.69D-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= 370 369 370 370 370 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -1616.25422050110 -1616.25422050 1 1.612668044263e+03 -6.180319980487e+03 1.773994550975e+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= 78.3553, EpsInf= 1.7778) 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= 900000000 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= 1.57D+02 3.45D+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= 3.09D+01 9.65D-01. 72 vectors produced by pass 2 Test12= 2.40D-14 1.33D-09 XBig12= 4.30D-01 8.99D-02. 72 vectors produced by pass 3 Test12= 2.40D-14 1.33D-09 XBig12= 2.51D-03 7.38D-03. 72 vectors produced by pass 4 Test12= 2.40D-14 1.33D-09 XBig12= 1.63D-05 5.24D-04. 62 vectors produced by pass 5 Test12= 2.40D-14 1.33D-09 XBig12= 3.85D-08 2.03D-05. 21 vectors produced by pass 6 Test12= 2.40D-14 1.33D-09 XBig12= 5.90D-11 5.95D-07. 3 vectors produced by pass 7 Test12= 2.40D-14 1.33D-09 XBig12= 7.63D-14 2.27D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 446 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 200.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 223.452 -2.244 198.913 -7.782 -2.030 180.172 239.386 -2.789 209.655 -14.092 -3.973 187.569 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT13345.100S 2024-09-17T14:43:59.000 -88.87406 -88.81978 -77.20012 -19.16912 -19.16767 -19.10612 -14.34848 -10.28929 -10.22649 -10.22463 -10.21982 -10.19599 -7.96032 -7.90763 -6.68231 -5.92417 -5.92042 -5.91412 -5.87199 -5.86448 -5.86403 -4.84459 -4.84396 -4.84235 -1.09054 -1.05316 -1.04607 -0.93470 -0.81906 -0.76899 -0.72085 -0.70986 -0.70617 -0.66636 -0.59221 -0.57379 -0.52618 -0.52408 -0.49746 -0.49371 -0.47929 -0.46613 -0.45674 -0.44680 -0.44261 -0.43333 -0.42880 -0.40341 -0.39438 -0.37884 -0.36891 -0.35954 -0.34848 -0.33022 -0.31487 -0.29097 -0.27967 -0.27006 -0.26064 -0.25186 -0.02813 -0.02149 -0.00012 0.00312 0.00889 0.01648 0.02364 0.03144 0.03668 0.04041 0.04533 0.04729 0.05383 0.05696 0.06373 0.07012 0.07641 0.07741 0.08238 0.08467 0.08583 0.09393 0.09800 0.10684 0.11085 0.11396 0.11735 0.12392 0.12873 0.13372 0.13575 0.14251 0.15118 0.15360 0.16056 0.16241 0.16645 0.17590 0.17727 0.18692 0.18886 0.19555 0.19879 0.20567 0.20720 0.21540 0.21659 0.22446 0.23112 0.23275 0.24230 0.25135 0.25585 0.26412 0.27334 0.27503 0.28050 0.28188 0.28534 0.28924 0.29952 0.30691 0.31233 0.31828 0.32337 0.32894 0.33564 0.33947 0.34116 0.34588 0.35107 0.35508 0.36877 0.37533 0.38265 0.39214 0.40791 0.41091 0.42822 0.43985 0.44589 0.46259 0.47088 0.49100 0.49828 0.51007 0.53809 0.53981 0.55083 0.56620 0.57042 0.58273 0.59449 0.60287 0.62833 0.62953 0.63829 0.64757 0.65226 0.65907 0.66977 0.68818 0.69187 0.69845 0.70838 0.71376 0.71917 0.72834 0.73971 0.75062 0.76373 0.77252 0.78942 0.80084 0.82437 0.82542 0.83911 0.85300 0.85812 0.86709 0.88224 0.90054 0.91699 0.92629 0.93760 0.94227 0.97402 0.98262 0.99681 1.01351 1.03056 1.04997 1.08652 1.08836 1.10166 1.10772 1.11678 1.14605 1.17161 1.18263 1.20282 1.22445 1.23941 1.24679 1.25510 1.27246 1.29500 1.30807 1.33180 1.34058 1.37949 1.40861 1.41365 1.45406 1.46185 1.49216 1.51104 1.53625 1.55356 1.56052 1.56966 1.57466 1.58692 1.59903 1.60067 1.61300 1.62387 1.63006 1.63285 1.65256 1.66651 1.67189 1.68609 1.70042 1.72148 1.73246 1.73999 1.74741 1.76063 1.76880 1.77509 1.77923 1.82550 1.82896 1.84295 1.85620 1.85849 1.87486 1.91093 1.92053 1.95173 1.98332 1.98761 2.00981 2.03942 2.05737 2.07046 2.12792 2.14531 2.15300 2.17698 2.18123 2.19691 2.20509 2.22678 2.29736 2.39450 2.43385 2.44501 2.45942 2.47634 2.49214 2.49966 2.51268 2.51684 2.52845 2.53852 2.56101 2.57820 2.58466 2.61232 2.63420 2.63722 2.64713 2.66239 2.70517 2.73905 2.79206 2.80245 2.81770 2.84661 2.85091 2.87345 2.89747 2.91282 2.93935 2.95797 2.96831 2.98608 3.00248 3.02035 3.05730 3.07962 3.08887 3.10755 3.15692 3.23069 3.28483 3.33914 3.36931 3.41643 3.55749 3.62121 3.78056 3.78584 3.79059 3.79752 3.81525 3.81902 3.82752 3.91027 3.98454 4.00924 4.03047 4.14153 4.83734 4.94344 5.05153 5.07022 5.08818 5.10821 5.16127 5.21987 5.44847 5.48994 5.77830 7.13535 7.89743 7.96408 13.93275 13.94497 13.99867 17.32870 17.34343 17.35400 17.43100 17.46411 17.49802 23.83322 23.86202 23.91059 23.93536 23.94309 35.59212 49.88473 49.90415 50.01929 163.25749 189.08283 189.15738 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 0.215553 -0.274441 -0.223997 -0.106743 -0.087456 -0.461810 -0.082787 -0.559909 0.009515 -0.290163 -0.390569 -0.321741 0.266604 0.276585 0.318527 0.200415 0.201581 0.190883 0.193297 0.199494 0.205400 0.172225 0.173495 0.176043 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 0.215553 -0.274441 -0.223997 -0.106743 -0.087456 -0.461810 0.235739 -0.016719 0.009515 0.302716 0.207623 0.200021 -0.00000 1.55656087e+00 2.63466503e+00 -1.19252263e+00 2.23451626e+02 -2.24352021e+00 1.98913227e+02 -7.78235194e+00 -2.02966839e+00 1.80171895e+02 -16.9076 -0.0018 -0.0008 0.0025 2.1827 16.3819 48.4492 56.1760 75.1089 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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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 1177.4236031858 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 -0.0289280205 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.370271 0.000000 2.112650 1.951406 0.000000 3.026157 3.023936 1.615507 0.000000 2.900930 3.064434 1.607953 2.463400 0.000000 3.318815 5.770442 4.050602 3.391748 4.501179 0.000000 3.739594 5.616436 3.680760 3.076528 3.301075 2.270438 0.000000 1.854445 4.844258 3.086378 3.445680 3.095064 2.411890 2.419738 0.000000 2.820815 5.290582 3.405967 3.009135 3.494656 1.239237 1.341936 1.520030 0.000000 3.658813 3.530017 2.688695 1.450522 3.871419 3.517688 3.960235 4.271562 3.643521 0.000000 4.311152 3.771283 2.681272 2.950448 1.458539 5.346478 3.734594 4.303493 4.354363 4.344942 0.000000 4.910020 6.318734 4.506228 3.417791 4.246134 2.794223 1.457770 3.790648 2.441660 4.002723 4.293008 0.000000 2.363838 5.653439 4.034220 4.414108 4.133570 2.654754 3.191817 1.090960 2.136903 5.053728 5.372730 4.502000 0.000000 2.432061 5.008465 3.261312 3.817240 2.730409 3.302810 2.532106 1.087916 2.185525 4.900174 3.851541 3.986630 1.778460 0.000000 3.749807 5.361982 3.456055 3.162047 2.659592 3.143291 1.011223 2.513909 2.017698 4.324647 2.987060 2.122622 3.410491 2.208184 0.000000 3.239111 3.832362 2.952458 2.095161 4.268046 3.023887 4.064372 3.933693 3.395636 1.091507 5.019731 4.282883 4.527571 4.749076 4.557608 0.000000 4.212184 3.174978 2.986989 2.094458 4.290416 4.575923 4.959877 5.129668 4.669247 1.091080 4.663304 4.992560 5.918933 5.702242 5.211970 1.793616 0.000000 4.504476 4.518536 3.552568 2.033615 4.465588 3.555006 3.911450 4.763690 3.811770 1.087635 4.700531 3.559474 5.534547 5.377007 4.400794 1.783982 1.787925 0.000000 4.875366 4.626455 3.542553 3.940596 2.038059 5.911756 4.063307 4.623372 4.802267 5.365236 1.087481 4.706555 5.629749 3.937570 3.147298 5.978128 5.737108 5.684556 0.000000 4.605636 4.291294 3.001846 2.654749 2.094044 4.930659 3.220660 4.372172 4.039965 3.956179 1.090231 3.454985 5.452440 4.060294 2.622789 4.718791 4.388999 4.072409 1.789301 0.000000 4.811445 3.407494 2.915973 3.276836 2.103440 6.134368 4.711856 5.142773 5.235517 4.521267 1.091256 5.162746 6.207694 4.762531 4.037618 5.293853 4.581719 4.942676 1.785556 1.794951 0.000000 4.847669 5.816562 4.172117 2.805446 4.213036 2.886406 2.109184 4.116098 2.767800 3.145310 4.215871 1.093565 4.899500 4.453954 2.723358 3.563240 4.087165 2.551208 4.848341 3.313489 4.913007 0.000000 5.640093 6.764917 4.999839 3.983622 4.439174 3.844120 2.077817 4.487296 3.316929 4.730381 4.158650 1.088415 5.253099 4.444306 2.304943 5.170039 5.625174 4.257105 4.404825 3.243946 5.035498 1.780140 0.000000 5.479456 7.201399 5.377926 4.271947 5.221877 2.760048 2.104136 4.215282 2.763847 4.621174 5.366155 1.090545 4.707051 4.531087 2.935127 4.724859 5.656285 4.081994 5.741783 4.544913 6.246921 1.775502 1.773843 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:-.3636,-1.8692,-.565;-3.0845,-.1274,.3947;-1.1932,.0085,-.066;-.2474,.683,1.0568;-.7749,.8958,-1.3401;2.5701,-1.1917,.8312;2.4069,.6417,-.4981;1.3067,-1.3912,-1.2137;2.1481,-.6397,-.1949;-.2237,.224,2.4326;-.8117,2.3536,-1.3088;3.0084,1.5449,.4753;1.7852,-2.3484,-1.4258;1.1751,-.8391,-2.1418;1.8785,1.0564,-1.2539;.0572,-.8299,2.4738;-1.1983,.3787,2.898;.5319,.8283,2.9295;-.6012,2.6701,-2.3277;-.0458,2.725,-.6276;-1.8004,2.7015,-1.0051;2.3726,1.6389,1.3601;3.1281,2.5224,.0119;3.9872,1.1763,.7842; 0.9100142 0.4969003 0.4540462 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= 1.69D-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= 370 369 370 370 370 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -1616.25422050110 -1616.25422050 1 1.612668044802e+03 -6.180319982900e+03 1.773994552848e+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. PT276.400S 2024-09-17T14:44:53.000 -88.87406 -88.81978 -77.20012 -19.16912 -19.16767 -19.10612 -14.34848 -10.28929 -10.22649 -10.22463 -10.21982 -10.19599 -7.96032 -7.90763 -6.68231 -5.92417 -5.92042 -5.91412 -5.87199 -5.86448 -5.86403 -4.84459 -4.84396 -4.84235 -1.09054 -1.05316 -1.04607 -0.93470 -0.81906 -0.76899 -0.72085 -0.70986 -0.70617 -0.66636 -0.59221 -0.57379 -0.52618 -0.52408 -0.49746 -0.49371 -0.47929 -0.46613 -0.45674 -0.44680 -0.44261 -0.43333 -0.42880 -0.40341 -0.39437 -0.37884 -0.36891 -0.35954 -0.34848 -0.33022 -0.31487 -0.29097 -0.27967 -0.27006 -0.26064 -0.25186 -0.02813 -0.02149 -0.00012 0.00312 0.00889 0.01648 0.02364 0.03144 0.03668 0.04041 0.04533 0.04729 0.05383 0.05696 0.06373 0.07012 0.07641 0.07741 0.08238 0.08467 0.08583 0.09393 0.09800 0.10684 0.11085 0.11396 0.11735 0.12392 0.12873 0.13372 0.13575 0.14251 0.15118 0.15360 0.16056 0.16241 0.16645 0.17590 0.17727 0.18692 0.18886 0.19555 0.19879 0.20567 0.20720 0.21540 0.21659 0.22446 0.23112 0.23275 0.24230 0.25135 0.25585 0.26412 0.27334 0.27503 0.28050 0.28188 0.28534 0.28924 0.29952 0.30691 0.31233 0.31828 0.32337 0.32894 0.33564 0.33947 0.34116 0.34588 0.35107 0.35508 0.36877 0.37533 0.38265 0.39214 0.40791 0.41091 0.42822 0.43985 0.44589 0.46259 0.47088 0.49100 0.49828 0.51007 0.53809 0.53981 0.55083 0.56620 0.57042 0.58273 0.59449 0.60287 0.62833 0.62953 0.63829 0.64757 0.65226 0.65907 0.66977 0.68818 0.69187 0.69845 0.70838 0.71376 0.71917 0.72834 0.73971 0.75062 0.76373 0.77252 0.78942 0.80084 0.82437 0.82542 0.83911 0.85300 0.85812 0.86709 0.88224 0.90054 0.91699 0.92629 0.93760 0.94227 0.97402 0.98262 0.99681 1.01351 1.03056 1.04997 1.08652 1.08836 1.10166 1.10772 1.11678 1.14605 1.17161 1.18263 1.20282 1.22445 1.23941 1.24679 1.25510 1.27246 1.29500 1.30807 1.33180 1.34058 1.37949 1.40861 1.41365 1.45406 1.46185 1.49216 1.51104 1.53625 1.55356 1.56052 1.56966 1.57466 1.58692 1.59903 1.60067 1.61300 1.62387 1.63006 1.63285 1.65256 1.66651 1.67189 1.68609 1.70042 1.72148 1.73246 1.73999 1.74741 1.76063 1.76880 1.77509 1.77923 1.82550 1.82897 1.84295 1.85620 1.85849 1.87486 1.91093 1.92053 1.95173 1.98332 1.98761 2.00981 2.03942 2.05737 2.07046 2.12792 2.14531 2.15300 2.17698 2.18123 2.19691 2.20509 2.22678 2.29736 2.39450 2.43385 2.44501 2.45942 2.47634 2.49214 2.49966 2.51268 2.51684 2.52845 2.53852 2.56101 2.57820 2.58466 2.61232 2.63420 2.63722 2.64713 2.66239 2.70517 2.73905 2.79206 2.80245 2.81770 2.84661 2.85091 2.87345 2.89747 2.91282 2.93935 2.95797 2.96831 2.98608 3.00248 3.02035 3.05730 3.07962 3.08887 3.10755 3.15692 3.23069 3.28483 3.33914 3.36931 3.41643 3.55749 3.62121 3.78056 3.78584 3.79059 3.79752 3.81525 3.81902 3.82752 3.91027 3.98454 4.00924 4.03047 4.14153 4.83734 4.94344 5.05153 5.07022 5.08818 5.10821 5.16127 5.21987 5.44847 5.48994 5.77830 7.13535 7.89743 7.96408 13.93275 13.94497 13.99867 17.32870 17.34343 17.35400 17.43100 17.46411 17.49802 23.83322 23.86202 23.91059 23.93536 23.94309 35.59212 49.88473 49.90415 50.01929 163.25749 189.08283 189.15738 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 0.215552 -0.274441 -0.223996 -0.106743 -0.087456 -0.461811 -0.082787 -0.559908 0.009515 -0.290163 -0.390569 -0.321742 0.266604 0.276585 0.318527 0.200415 0.201581 0.190883 0.193297 0.199494 0.205400 0.172225 0.173495 0.176043 -0.00000 3.9564 6.6967 -3.0311 8.3478 -113.9211 -87.7551 -87.0792 6.1356 -8.4862 1.4063 -17.6693 8.4967 9.1726 6.1356 -8.4862 1.4063 45.5781 40.0646 9.5990 10.7124 38.1456 -20.2425 8.9776 14.5392 -22.9879 17.7568 -2309.6396 -909.7198 -657.3322 71.6666 -23.5240 -7.6832 -18.9235 -14.8640 -6.7098 -512.1013 -499.1572 -261.4693 29.8107 -14.2077 -0.3950 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON09 ALCAMI 2024-09-17T00:00:00.000 0 Wavefunction Dimethoate CONF54 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1616.2542205 RMSD=3.208e-09 Dipole=1.9877716,1.1580065,2.3439815 Quadrupole=-5.5057942,-1.6416392,7.1474334,12.112972,1.1439098,-1.0592304 PG=C01 [X(C5H12N1O3P1S2)] 0 -0.1777048278 0.143864368 -2.0101918239 0 -2.9940032518 0.7666582427 -0.2668285592 0 -1.0660605385 0.499492939 -0.1266727756 0 -0.5950367517 -0.6801404504 0.8715572257 0 -0.162451024 1.7052929847 0.4346196415 0 2.0262955693 -2.0265694076 -0.8076393877 0 2.4479489036 -0.3073406626 0.6141026938 0 1.629873178 0.2159069958 -1.6022225509 0 2.0469004091 -0.8119119121 -0.5629110336 0 -1.1133536115 -2.0317148737 0.7787733935 0 -0.1554900423 2.0695109983 1.8469340933 0 2.6660258611 -1.165208223 1.7723764731 0 2.1180320926 -0.0239074559 -2.5479406395 0 1.8815680711 1.2340978521 -1.3132634536 0 2.2623779114 0.671417182 0.787795823 0 -0.9077436092 -2.4475607615 -0.2092471888 0 -2.1854677971 -2.0385437753 0.9812083789 0 -0.582409597 -2.6013908895 1.5380606176 0 0.4382903374 2.978508042 1.908295212 0 0.3064889595 1.2716957059 2.4288884372 0 -1.1720379296 2.2619581066 2.1939708324 0 1.7452419666 -1.6883516871 2.045071045 0 2.9884642359 -0.544539943 2.606313611 0 3.4395194441 -1.9040499392 1.5599868049 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=Water) 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:-.1777,.1439,-2.0102;-2.994,.7667,-.2668;-1.0661,.4995,-.1267;-.595,-.6801,.8716;-.1625,1.7053,.4346;2.0263,-2.0266,-.8076;2.4479,-.3073,.6141;1.6299,.2159,-1.6022;2.0469,-.8119,-.5629;-1.1134,-2.0317,.7788;-.1555,2.0695,1.8469;2.666,-1.1652,1.7724;2.118,-.0239,-2.5479;1.8816,1.2341,-1.3133;2.2624,.6714,.7878;-.9077,-2.4476,-.2092;-2.1855,-2.0385,.9812;-.5824,-2.6014,1.5381;.4383,2.9785,1.9083;.3065,1.2717,2.4289;-1.172,2.262,2.194;1.7452,-1.6884,2.0451;2.9885,-.5445,2.6063;3.4395,-1.9041,1.56; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 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 CONF54 water 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 1177.4236031858 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 -0.0289280205 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.370271 0.000000 2.112650 1.951406 0.000000 3.026157 3.023936 1.615507 0.000000 2.900930 3.064434 1.607953 2.463400 0.000000 3.318815 5.770442 4.050602 3.391748 4.501179 0.000000 3.739594 5.616436 3.680760 3.076528 3.301075 2.270438 0.000000 1.854445 4.844258 3.086378 3.445680 3.095064 2.411890 2.419738 0.000000 2.820815 5.290582 3.405967 3.009135 3.494656 1.239237 1.341936 1.520030 0.000000 3.658813 3.530017 2.688695 1.450522 3.871419 3.517688 3.960235 4.271562 3.643521 0.000000 4.311152 3.771283 2.681272 2.950448 1.458539 5.346478 3.734594 4.303493 4.354363 4.344942 0.000000 4.910020 6.318734 4.506228 3.417791 4.246134 2.794223 1.457770 3.790648 2.441660 4.002723 4.293008 0.000000 2.363838 5.653439 4.034220 4.414108 4.133570 2.654754 3.191817 1.090960 2.136903 5.053728 5.372730 4.502000 0.000000 2.432061 5.008465 3.261312 3.817240 2.730409 3.302810 2.532106 1.087916 2.185525 4.900174 3.851541 3.986630 1.778460 0.000000 3.749807 5.361982 3.456055 3.162047 2.659592 3.143291 1.011223 2.513909 2.017698 4.324647 2.987060 2.122622 3.410491 2.208184 0.000000 3.239111 3.832362 2.952458 2.095161 4.268046 3.023887 4.064372 3.933693 3.395636 1.091507 5.019731 4.282883 4.527571 4.749076 4.557608 0.000000 4.212184 3.174978 2.986989 2.094458 4.290416 4.575923 4.959877 5.129668 4.669247 1.091080 4.663304 4.992560 5.918933 5.702242 5.211970 1.793616 0.000000 4.504476 4.518536 3.552568 2.033615 4.465588 3.555006 3.911450 4.763690 3.811770 1.087635 4.700531 3.559474 5.534547 5.377007 4.400794 1.783982 1.787925 0.000000 4.875366 4.626455 3.542553 3.940596 2.038059 5.911756 4.063307 4.623372 4.802267 5.365236 1.087481 4.706555 5.629749 3.937570 3.147298 5.978128 5.737108 5.684556 0.000000 4.605636 4.291294 3.001846 2.654749 2.094044 4.930659 3.220660 4.372172 4.039965 3.956179 1.090231 3.454985 5.452440 4.060294 2.622789 4.718791 4.388999 4.072409 1.789301 0.000000 4.811445 3.407494 2.915973 3.276836 2.103440 6.134368 4.711856 5.142773 5.235517 4.521267 1.091256 5.162746 6.207694 4.762531 4.037618 5.293853 4.581719 4.942676 1.785556 1.794951 0.000000 4.847669 5.816562 4.172117 2.805446 4.213036 2.886406 2.109184 4.116098 2.767800 3.145310 4.215871 1.093565 4.899500 4.453954 2.723358 3.563240 4.087165 2.551208 4.848341 3.313489 4.913007 0.000000 5.640093 6.764917 4.999839 3.983622 4.439174 3.844120 2.077817 4.487296 3.316929 4.730381 4.158650 1.088415 5.253099 4.444306 2.304943 5.170039 5.625174 4.257105 4.404825 3.243946 5.035498 1.780140 0.000000 5.479456 7.201399 5.377926 4.271947 5.221877 2.760048 2.104136 4.215282 2.763847 4.621174 5.366155 1.090545 4.707051 4.531087 2.935127 4.724859 5.656285 4.081994 5.741783 4.544913 6.246921 1.775502 1.773843 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:-.3636,-1.8692,-.565;-3.0845,-.1274,.3947;-1.1932,.0085,-.066;-.2474,.683,1.0568;-.7749,.8958,-1.3401;2.5701,-1.1917,.8312;2.4069,.6417,-.4981;1.3067,-1.3912,-1.2137;2.1481,-.6397,-.1949;-.2237,.224,2.4326;-.8117,2.3536,-1.3088;3.0084,1.5449,.4753;1.7852,-2.3484,-1.4258;1.1751,-.8391,-2.1418;1.8785,1.0564,-1.2539;.0572,-.8299,2.4738;-1.1983,.3787,2.898;.5319,.8283,2.9295;-.6012,2.6701,-2.3277;-.0458,2.725,-.6276;-1.8004,2.7015,-1.0051;2.3726,1.6389,1.3601;3.1281,2.5224,.0119;3.9872,1.1763,.7842; 0.9100142 0.4969003 0.4540462 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= 1.69D-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= 370 369 370 370 370 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -1616.25422050110 -1616.25422050 1 1.612668044802e+03 -6.180319982900e+03 1.773994552848e+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 5.1541 240.55 0.0007 0.000 57 61 0.17910 58 61 -0.18455 60 61 0.55936 60 62 -0.30075 -1616.06481012 2 Singlet-A 5.2005 238.41 0.0050 0.000 60 61 0.31127 60 62 0.61381 3 Singlet-A 5.4739 226.50 0.0041 0.000 56 61 0.29078 57 61 -0.27208 58 61 0.41146 59 61 0.21384 59 62 0.13478 60 61 0.23028 60 64 -0.11051 4 Singlet-A 5.5181 224.69 0.0284 0.000 58 61 -0.10412 59 62 0.66028 5 Singlet-A 5.6242 220.45 0.0383 0.000 56 61 -0.15208 58 61 -0.12775 59 61 0.62539 59 62 -0.15894 6 Singlet-A 5.8226 212.94 0.0055 0.000 56 61 0.13999 56 62 -0.19284 57 62 -0.30434 58 62 0.52978 59 61 0.10142 60 61 -0.11803 7 Singlet-A 5.9327 208.99 0.0156 0.000 56 61 0.35546 57 61 0.10572 58 61 -0.12963 59 61 0.10939 59 63 0.10485 59 65 -0.12515 60 63 0.41722 60 64 0.11420 60 65 -0.25131 8 Singlet-A 5.9945 206.83 0.0278 0.000 56 61 0.39610 58 61 -0.31363 58 62 -0.18760 60 63 -0.35091 60 65 0.18122 9 Singlet-A 6.1196 202.60 0.0172 0.000 58 61 0.11857 59 63 0.26397 59 64 0.16596 59 65 -0.27209 60 63 -0.26163 60 64 0.40427 60 66 0.12757 60 67 0.13424 10 Singlet-A 6.1576 201.35 0.0644 0.000 56 61 0.10843 57 61 0.46287 57 62 -0.21459 58 61 0.29648 58 62 -0.14591 58 63 -0.13625 59 63 -0.10055 59 64 -0.14174 59 65 0.11788 60 65 0.15750 PT7280.500S 2024-09-17T15:14:43.000 -88.87406 -88.81978 -77.20012 -19.16912 -19.16767 -19.10612 -14.34848 -10.28929 -10.22649 -10.22463 -10.21982 -10.19599 -7.96032 -7.90763 -6.68231 -5.92417 -5.92042 -5.91412 -5.87199 -5.86448 -5.86403 -4.84459 -4.84396 -4.84235 -1.09054 -1.05316 -1.04607 -0.93470 -0.81906 -0.76899 -0.72085 -0.70986 -0.70617 -0.66636 -0.59221 -0.57379 -0.52618 -0.52408 -0.49746 -0.49371 -0.47929 -0.46613 -0.45674 -0.44680 -0.44261 -0.43333 -0.42880 -0.40341 -0.39437 -0.37884 -0.36891 -0.35954 -0.34848 -0.33022 -0.31487 -0.29097 -0.27967 -0.27006 -0.26064 -0.25186 -0.02813 -0.02149 -0.00012 0.00312 0.00889 0.01648 0.02364 0.03144 0.03668 0.04041 0.04533 0.04729 0.05383 0.05696 0.06373 0.07012 0.07641 0.07741 0.08238 0.08467 0.08583 0.09393 0.09800 0.10684 0.11085 0.11396 0.11735 0.12392 0.12873 0.13372 0.13575 0.14251 0.15118 0.15360 0.16056 0.16241 0.16645 0.17590 0.17727 0.18692 0.18886 0.19555 0.19879 0.20567 0.20720 0.21540 0.21659 0.22446 0.23112 0.23275 0.24230 0.25135 0.25585 0.26412 0.27334 0.27503 0.28050 0.28188 0.28534 0.28924 0.29952 0.30691 0.31233 0.31828 0.32337 0.32894 0.33564 0.33947 0.34116 0.34588 0.35107 0.35508 0.36877 0.37533 0.38265 0.39214 0.40791 0.41091 0.42822 0.43985 0.44589 0.46259 0.47088 0.49100 0.49828 0.51007 0.53809 0.53981 0.55083 0.56620 0.57042 0.58273 0.59449 0.60287 0.62833 0.62953 0.63829 0.64757 0.65226 0.65907 0.66977 0.68818 0.69187 0.69845 0.70838 0.71376 0.71917 0.72834 0.73971 0.75062 0.76373 0.77252 0.78942 0.80084 0.82437 0.82542 0.83911 0.85300 0.85812 0.86709 0.88224 0.90054 0.91699 0.92629 0.93760 0.94227 0.97402 0.98262 0.99681 1.01351 1.03056 1.04997 1.08652 1.08836 1.10166 1.10772 1.11678 1.14605 1.17161 1.18263 1.20282 1.22445 1.23941 1.24679 1.25510 1.27246 1.29500 1.30807 1.33180 1.34058 1.37949 1.40861 1.41365 1.45406 1.46185 1.49216 1.51104 1.53625 1.55356 1.56052 1.56966 1.57466 1.58692 1.59903 1.60067 1.61300 1.62387 1.63006 1.63285 1.65256 1.66651 1.67189 1.68609 1.70042 1.72148 1.73246 1.73999 1.74741 1.76063 1.76880 1.77509 1.77923 1.82550 1.82897 1.84295 1.85620 1.85849 1.87486 1.91093 1.92053 1.95173 1.98332 1.98761 2.00981 2.03942 2.05737 2.07046 2.12792 2.14531 2.15300 2.17698 2.18123 2.19691 2.20509 2.22678 2.29736 2.39450 2.43385 2.44501 2.45942 2.47634 2.49214 2.49966 2.51268 2.51684 2.52845 2.53852 2.56101 2.57820 2.58466 2.61232 2.63420 2.63722 2.64713 2.66239 2.70517 2.73905 2.79206 2.80245 2.81770 2.84661 2.85091 2.87345 2.89747 2.91282 2.93935 2.95797 2.96831 2.98608 3.00248 3.02035 3.05730 3.07962 3.08887 3.10755 3.15692 3.23069 3.28483 3.33914 3.36931 3.41643 3.55749 3.62121 3.78056 3.78584 3.79059 3.79752 3.81525 3.81902 3.82752 3.91027 3.98454 4.00924 4.03047 4.14153 4.83734 4.94344 5.05153 5.07022 5.08818 5.10821 5.16127 5.21987 5.44847 5.48994 5.77830 7.13535 7.89743 7.96408 13.93275 13.94497 13.99867 17.32870 17.34343 17.35400 17.43100 17.46411 17.49802 23.83322 23.86202 23.91059 23.93536 23.94309 35.59212 49.88473 49.90415 50.01929 163.25749 189.08283 189.15738 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 0.215552 -0.274441 -0.223996 -0.106743 -0.087456 -0.461811 -0.082787 -0.559908 0.009515 -0.290163 -0.390569 -0.321742 0.266604 0.276585 0.318527 0.200415 0.201581 0.190883 0.193297 0.199494 0.205400 0.172225 0.173495 0.176043 0.00000 3.9564 6.6967 -3.0311 8.3478 -113.9211 -87.7551 -87.0792 6.1356 -8.4862 1.4063 -17.6693 8.4967 9.1726 6.1356 -8.4862 1.4063 45.5781 40.0646 9.5990 10.7124 38.1456 -20.2425 8.9776 14.5392 -22.9879 17.7568 -2309.6396 -909.7198 -657.3322 71.6666 -23.5240 -7.6832 -18.9235 -14.8640 -6.7098 -512.1013 -499.1572 -261.4693 29.8107 -14.2077 -0.3950 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON09 ALCAMI 2024-09-17T00:00:00.000 0 Electronic spectrum Dimethoate CONF54 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1616.2542205 RMSD=3.210e-09 PG=C01 [X(C5H12N1O3P1S2)] 0 -0.1777048278 0.143864368 -2.0101918239 0 -2.9940032518 0.7666582427 -0.2668285592 0 -1.0660605385 0.499492939 -0.1266727756 0 -0.5950367517 -0.6801404504 0.8715572257 0 -0.162451024 1.7052929847 0.4346196415 0 2.0262955693 -2.0265694076 -0.8076393877 0 2.4479489036 -0.3073406626 0.6141026938 0 1.629873178 0.2159069958 -1.6022225509 0 2.0469004091 -0.8119119121 -0.5629110336 0 -1.1133536115 -2.0317148737 0.7787733935 0 -0.1554900423 2.0695109983 1.8469340933 0 2.6660258611 -1.165208223 1.7723764731 0 2.1180320926 -0.0239074559 -2.5479406395 0 1.8815680711 1.2340978521 -1.3132634536 0 2.2623779114 0.671417182 0.787795823 0 -0.9077436092 -2.4475607615 -0.2092471888 0 -2.1854677971 -2.0385437753 0.9812083789 0 -0.582409597 -2.6013908895 1.5380606176 0 0.4382903374 2.978508042 1.908295212 0 0.3064889595 1.2716957059 2.4288884372 0 -1.1720379296 2.2619581066 2.1939708324 0 1.7452419666 -1.6883516871 2.045071045 0 2.9884642359 -0.544539943 2.606313611 0 3.4395194441 -1.9040499392 1.5599868049 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=Water) 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:-.1777,.1439,-2.0102;-2.994,.7667,-.2668;-1.0661,.4995,-.1267;-.595,-.6801,.8716;-.1625,1.7053,.4346;2.0263,-2.0266,-.8076;2.4479,-.3073,.6141;1.6299,.2159,-1.6022;2.0469,-.8119,-.5629;-1.1134,-2.0317,.7788;-.1555,2.0695,1.8469;2.666,-1.1652,1.7724;2.118,-.0239,-2.5479;1.8816,1.2341,-1.3133;2.2624,.6714,.7878;-.9077,-2.4476,-.2092;-2.1855,-2.0385,.9812;-.5824,-2.6014,1.5381;.4383,2.9785,1.9083;.3065,1.2717,2.4289;-1.172,2.262,2.194;1.7452,-1.6884,2.0451;2.9885,-.5445,2.6063;3.4395,-1.9041,1.56; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point Dimethoate CONF54 water 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 1177.4236031858 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 -0.0289280205 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.370271 0.000000 2.112650 1.951406 0.000000 3.026157 3.023936 1.615507 0.000000 2.900930 3.064434 1.607953 2.463400 0.000000 3.318815 5.770442 4.050602 3.391748 4.501179 0.000000 3.739594 5.616436 3.680760 3.076528 3.301075 2.270438 0.000000 1.854445 4.844258 3.086378 3.445680 3.095064 2.411890 2.419738 0.000000 2.820815 5.290582 3.405967 3.009135 3.494656 1.239237 1.341936 1.520030 0.000000 3.658813 3.530017 2.688695 1.450522 3.871419 3.517688 3.960235 4.271562 3.643521 0.000000 4.311152 3.771283 2.681272 2.950448 1.458539 5.346478 3.734594 4.303493 4.354363 4.344942 0.000000 4.910020 6.318734 4.506228 3.417791 4.246134 2.794223 1.457770 3.790648 2.441660 4.002723 4.293008 0.000000 2.363838 5.653439 4.034220 4.414108 4.133570 2.654754 3.191817 1.090960 2.136903 5.053728 5.372730 4.502000 0.000000 2.432061 5.008465 3.261312 3.817240 2.730409 3.302810 2.532106 1.087916 2.185525 4.900174 3.851541 3.986630 1.778460 0.000000 3.749807 5.361982 3.456055 3.162047 2.659592 3.143291 1.011223 2.513909 2.017698 4.324647 2.987060 2.122622 3.410491 2.208184 0.000000 3.239111 3.832362 2.952458 2.095161 4.268046 3.023887 4.064372 3.933693 3.395636 1.091507 5.019731 4.282883 4.527571 4.749076 4.557608 0.000000 4.212184 3.174978 2.986989 2.094458 4.290416 4.575923 4.959877 5.129668 4.669247 1.091080 4.663304 4.992560 5.918933 5.702242 5.211970 1.793616 0.000000 4.504476 4.518536 3.552568 2.033615 4.465588 3.555006 3.911450 4.763690 3.811770 1.087635 4.700531 3.559474 5.534547 5.377007 4.400794 1.783982 1.787925 0.000000 4.875366 4.626455 3.542553 3.940596 2.038059 5.911756 4.063307 4.623372 4.802267 5.365236 1.087481 4.706555 5.629749 3.937570 3.147298 5.978128 5.737108 5.684556 0.000000 4.605636 4.291294 3.001846 2.654749 2.094044 4.930659 3.220660 4.372172 4.039965 3.956179 1.090231 3.454985 5.452440 4.060294 2.622789 4.718791 4.388999 4.072409 1.789301 0.000000 4.811445 3.407494 2.915973 3.276836 2.103440 6.134368 4.711856 5.142773 5.235517 4.521267 1.091256 5.162746 6.207694 4.762531 4.037618 5.293853 4.581719 4.942676 1.785556 1.794951 0.000000 4.847669 5.816562 4.172117 2.805446 4.213036 2.886406 2.109184 4.116098 2.767800 3.145310 4.215871 1.093565 4.899500 4.453954 2.723358 3.563240 4.087165 2.551208 4.848341 3.313489 4.913007 0.000000 5.640093 6.764917 4.999839 3.983622 4.439174 3.844120 2.077817 4.487296 3.316929 4.730381 4.158650 1.088415 5.253099 4.444306 2.304943 5.170039 5.625174 4.257105 4.404825 3.243946 5.035498 1.780140 0.000000 5.479456 7.201399 5.377926 4.271947 5.221877 2.760048 2.104136 4.215282 2.763847 4.621174 5.366155 1.090545 4.707051 4.531087 2.935127 4.724859 5.656285 4.081994 5.741783 4.544913 6.246921 1.775502 1.773843 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:-.3636,-1.8692,-.565;-3.0845,-.1274,.3947;-1.1932,.0085,-.066;-.2474,.683,1.0568;-.7749,.8958,-1.3401;2.5701,-1.1917,.8312;2.4069,.6417,-.4981;1.3067,-1.3912,-1.2137;2.1481,-.6397,-.1949;-.2237,.224,2.4326;-.8117,2.3536,-1.3088;3.0084,1.5449,.4753;1.7852,-2.3484,-1.4258;1.1751,-.8391,-2.1418;1.8785,1.0564,-1.2539;.0572,-.8299,2.4738;-1.1983,.3787,2.898;.5319,.8283,2.9295;-.6012,2.6701,-2.3277;-.0458,2.725,-.6276;-1.8004,2.7015,-1.0051;2.3726,1.6389,1.3601;3.1281,2.5224,.0119;3.9872,1.1763,.7842; 0.9100142 0.4969003 0.4540462 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= 1.01D-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= 667 662 664 665 667 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -1616.25769271984 -1616.32427535391 -0.066582634068 -1616.32087451031 0.003400843592 -1616.32664814311 -0.005773632791 -1616.32674223438 -0.000094091272 -1616.32674751246 -0.000005278082 -1616.32674831372 -0.000000801260 -1616.32674837363 -0.000000059912 -1616.32674838523 -0.000000011596 -1616.32674838565 -0.000000000422 -1616.32674838589 -0.000000000236 -1616.32674839 11 1.612405390721e+03 -6.180668483892e+03 1.774533180036e+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. PT6065.900S 2024-09-17T15:38:00.000 -88.87112 -88.81640 -77.18625 -19.16661 -19.16480 -19.10469 -14.34687 -10.28617 -10.22373 -10.22147 -10.21681 -10.19424 -7.95640 -7.90372 -6.66468 -5.91980 -5.91644 -5.91116 -5.86709 -5.86119 -5.86078 -4.82730 -4.82682 -4.82495 -1.08231 -1.04922 -1.03963 -0.93225 -0.81324 -0.76193 -0.71779 -0.70378 -0.70266 -0.66270 -0.59012 -0.56956 -0.52260 -0.52007 -0.49456 -0.49105 -0.47693 -0.46426 -0.45496 -0.44457 -0.43940 -0.43161 -0.42700 -0.40030 -0.39332 -0.37601 -0.36658 -0.35745 -0.34608 -0.32854 -0.31241 -0.28971 -0.27870 -0.26913 -0.25920 -0.25087 -0.02800 -0.01787 -0.00095 0.00260 0.00821 0.01620 0.02217 0.03059 0.03514 0.03911 0.04327 0.04543 0.05293 0.05571 0.06098 0.06786 0.07392 0.07467 0.08043 0.08253 0.08404 0.09048 0.09571 0.10432 0.10807 0.11094 0.11471 0.12080 0.12600 0.13050 0.13128 0.13676 0.14657 0.14951 0.15465 0.15701 0.15825 0.16660 0.17096 0.17901 0.18204 0.18965 0.19218 0.19779 0.20001 0.20574 0.20755 0.21287 0.22088 0.22280 0.22847 0.23210 0.23496 0.24205 0.24529 0.25056 0.25535 0.26109 0.26445 0.27017 0.27596 0.27703 0.28813 0.29093 0.29765 0.29980 0.30154 0.30401 0.31157 0.31548 0.32278 0.32570 0.33234 0.33489 0.34407 0.34697 0.35180 0.35566 0.35904 0.36332 0.37146 0.37781 0.38413 0.39832 0.40210 0.40679 0.41163 0.42152 0.42709 0.43818 0.44433 0.45216 0.45659 0.46446 0.46607 0.48036 0.48455 0.48861 0.49717 0.50124 0.50708 0.51431 0.51669 0.53560 0.53881 0.54272 0.55305 0.55602 0.56276 0.56625 0.57675 0.58086 0.59182 0.59795 0.60995 0.61831 0.62145 0.63199 0.64261 0.64626 0.65556 0.65930 0.67108 0.67397 0.68448 0.69168 0.70171 0.70546 0.70724 0.71779 0.72252 0.73542 0.74282 0.75296 0.76301 0.76648 0.77845 0.79164 0.79950 0.80799 0.81309 0.82583 0.82744 0.83016 0.85251 0.85805 0.87492 0.88265 0.88995 0.90470 0.91268 0.91904 0.92992 0.93254 0.93927 0.95629 0.96715 0.97331 0.98296 0.99147 1.00383 1.00943 1.01165 1.01948 1.02642 1.03557 1.04099 1.04902 1.05883 1.06333 1.06849 1.07116 1.07615 1.08258 1.08806 1.09671 1.09746 1.10542 1.11157 1.11676 1.12326 1.13365 1.13970 1.14376 1.16181 1.16421 1.16925 1.17913 1.18546 1.19339 1.19941 1.20775 1.21102 1.21567 1.22106 1.22767 1.23417 1.23634 1.26149 1.27285 1.28648 1.28845 1.30311 1.30510 1.30836 1.31728 1.32886 1.33926 1.34730 1.35339 1.36485 1.37646 1.37983 1.38336 1.39635 1.40634 1.41674 1.43003 1.43412 1.43796 1.45277 1.45866 1.48403 1.48796 1.49469 1.50992 1.52729 1.53269 1.54161 1.54670 1.56047 1.56695 1.58325 1.59992 1.62774 1.65255 1.65643 1.66886 1.68301 1.69124 1.71416 1.72749 1.72820 1.73951 1.75326 1.76844 1.79597 1.80186 1.81459 1.82812 1.84410 1.85482 1.86530 1.88497 1.89930 1.91140 1.91656 1.92760 1.93921 1.95214 1.97168 1.98183 1.98775 2.00032 2.01722 2.02402 2.03714 2.04113 2.05789 2.07375 2.08601 2.09159 2.10288 2.11603 2.12399 2.13038 2.15327 2.16100 2.19265 2.22739 2.23322 2.25344 2.26091 2.26442 2.28812 2.29524 2.31827 2.32184 2.33216 2.35306 2.37867 2.38702 2.43216 2.43912 2.45282 2.46533 2.49924 2.51440 2.53807 2.54574 2.61486 2.69962 2.71498 2.73077 2.77132 2.79454 2.79932 2.80733 2.83489 2.84522 2.85345 2.88131 2.90998 2.92696 2.93819 2.94481 2.96029 2.97381 2.99634 3.00931 3.02656 3.03509 3.05468 3.06021 3.07278 3.08797 3.10239 3.13622 3.13656 3.18620 3.23376 3.25459 3.26460 3.27235 3.30813 3.31302 3.32498 3.33780 3.34369 3.35862 3.36746 3.37224 3.38751 3.39440 3.40718 3.45118 3.47599 3.50592 3.54260 3.55651 3.56569 3.59096 3.59912 3.61735 3.62691 3.63041 3.64490 3.66172 3.67413 3.71469 3.72729 3.74441 3.76140 3.77374 3.79105 3.80858 3.82598 3.84980 3.86298 3.88218 3.89125 3.94937 3.95958 4.03327 4.04737 4.07785 4.16204 4.17220 4.18481 4.19394 4.20815 4.21058 4.25654 4.25848 4.26361 4.28219 4.29398 4.29665 4.30282 4.33037 4.33806 4.34654 4.37207 4.40409 4.41914 4.43233 4.45183 4.45549 4.46161 4.46620 4.47935 4.48298 4.48725 4.51741 4.52760 4.54671 4.55800 4.57742 4.59304 4.64148 4.68698 4.69740 4.71415 4.72982 4.74354 4.79708 4.81703 4.82659 4.83266 4.85176 4.89161 4.90374 4.94078 4.97400 4.99401 5.04006 5.07824 5.10831 5.11995 5.12958 5.15138 5.19046 5.20878 5.23798 5.28375 5.29719 5.33612 5.37017 5.40253 5.42509 5.44615 5.46250 5.50433 5.53815 5.56437 5.57473 5.58884 5.62464 5.62712 5.64452 5.64618 5.67842 5.69766 5.73572 5.77808 5.79766 5.80804 5.81611 5.83247 5.84937 5.86070 5.92368 5.98382 6.03635 6.25371 6.27728 6.28351 6.34576 6.41261 6.71449 6.88228 7.14212 7.26127 7.27666 7.28537 7.31654 7.33470 7.34243 7.35257 7.38354 7.43671 7.62356 7.66439 7.75561 7.89132 7.91817 7.92952 7.94685 7.95213 7.96666 7.98535 8.01772 8.05771 8.11933 8.14354 8.17020 8.25478 8.29204 8.38466 10.41471 10.60476 10.79610 11.17511 11.31743 14.22765 14.23705 14.31616 14.37707 14.39896 14.40982 14.42333 14.44743 14.46286 14.48949 14.51321 14.66867 14.71151 14.75869 14.81188 14.86844 14.91116 15.08799 17.44411 17.48722 17.51733 17.75443 17.81996 17.90552 24.26212 24.27658 24.29019 24.37073 25.14408 36.15509 50.13344 50.14333 50.42590 164.04391 189.31172 189.37093 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 -0.421925 -0.671948 1.064390 -0.394474 -0.439206 -0.864072 -0.656634 -0.275644 0.940737 -0.208983 -0.175809 -0.126097 0.194277 0.196434 0.260165 0.185286 0.178182 0.172897 0.171613 0.194640 0.176403 0.180468 0.159042 0.160260 -0.00000 4.0204 6.6397 -3.1905 8.3922 -113.3663 -87.2336 -86.4879 6.1288 -8.3403 1.4405 -17.6703 8.4623 9.2081 6.1288 -8.3403 1.4405 44.9032 38.4890 7.4961 10.4530 37.8431 -20.7188 8.6085 14.3215 -22.5513 17.3077 -2302.9561 -909.3088 -657.1225 69.6625 -23.9216 -7.3810 -17.8106 -13.7798 -6.5388 -511.3627 -497.2981 -260.7653 28.9689 -14.3742 -0.9854 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON09 ALCAMI 2024-09-17T00:00:00.000 0 Single Point Dimethoate CONF54water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1616.3267484 RMSD=5.657e-09 Dipole=2.0341079,1.1985041,2.3081374 Quadrupole=-5.5800435,-1.5606847,7.1407282,12.0438391,1.1494832,-1.1067405 PG=C01 [X(C5H12N1O3P1S2)] 0 -0.1777048278 0.143864368 -2.0101918239 0 -2.9940032518 0.7666582427 -0.2668285592 0 -1.0660605385 0.499492939 -0.1266727756 0 -0.5950367517 -0.6801404504 0.8715572257 0 -0.162451024 1.7052929847 0.4346196415 0 2.0262955693 -2.0265694076 -0.8076393877 0 2.4479489036 -0.3073406626 0.6141026938 0 1.629873178 0.2159069958 -1.6022225509 0 2.0469004091 -0.8119119121 -0.5629110336 0 -1.1133536115 -2.0317148737 0.7787733935 0 -0.1554900423 2.0695109983 1.8469340933 0 2.6660258611 -1.165208223 1.7723764731 0 2.1180320926 -0.0239074559 -2.5479406395 0 1.8815680711 1.2340978521 -1.3132634536 0 2.2623779114 0.671417182 0.787795823 0 -0.9077436092 -2.4475607615 -0.2092471888 0 -2.1854677971 -2.0385437753 0.9812083789 0 -0.582409597 -2.6013908895 1.5380606176 0 0.4382903374 2.978508042 1.908295212 0 0.3064889595 1.2716957059 2.4288884372 0 -1.1720379296 2.2619581066 2.1939708324 0 1.7452419666 -1.6883516871 2.045071045 0 2.9884642359 -0.544539943 2.606313611 0 3.4395194441 -1.9040499392 1.5599868049