Gaussian 16 GINC-GUADARRAMA ALCAMI Optimization Azinphos-methyl CONF47 water EM64L-G16RevC.01 20-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 31 31 82 82 514 (5D, 7F) 6-311+G(d,p) 87 87 C1[X(C10H12N3O3PS2)] C1[X(C10H12N3O3PS2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 305.22906099999983 0 1 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;7;8;9;4;5;6;3;1;2;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nS0S0P0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9111,-1.4322,.5407;-3.7871,1.1278,-.2432;-2.0774,.3219,-.575;-1.6812,-.0482,-2.0755;-.7756,1.1994,-.2655;.8095,-1.4177,2.2277;.7816,-1.3561,-.0345;1.2152,-.9253,-1.2346;2.1436,-.1017,-1.3184;2.3332,.016,1.098;-.3798,-2.2035,-.1049;1.2695,-.961,1.1983;2.7311,.4129,-.1786;2.9343,.5723,2.2267;3.7464,1.3582,-.3344;3.9323,1.5095,2.0652;4.3392,1.8999,.7848;-2.5541,-.8605,-2.8691;-.679,1.9225,.9668;-.5147,-2.5041,-1.1399;-.245,-3.0989,.4997;2.6184,.2707,3.216;4.0495,1.6535,-1.3298;4.405,1.9474,2.9336;5.1249,2.6346,.6736;-2.7741,-1.8104,-2.3792;-2.0323,-1.0552,-3.8017;-3.4874,-.338,-3.0776;-1.4397,2.701,1.0195;.3066,2.3796,.9807;-.7794,1.2615,1.829; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6488913/Gau-458056.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6488913/" 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 Azinphos-methyl CONF47 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 25 26 27 28 29 30 31 32 32 31 16 16 16 14 14 14 12 12 12 12 12 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 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 1 0 0 0 2 2 2 0 0 0 0 0 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 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 3 3 4 5 6 7 7 7 8 9 10 10 10 11 11 13 14 14 15 15 16 16 17 18 18 18 19 19 19 3 11 3 4 5 18 19 12 8 11 12 9 13 12 13 14 20 21 15 16 22 17 23 17 24 25 26 27 28 29 30 31 2.0855 1.8321 1.919 1.5955 1.6002 1.4323 1.432 1.2165 1.3468 1.4394 1.3834 1.2439 1.3817 1.4478 1.3948 1.3946 1.0861 1.0888 1.396 1.3786 1.0814 1.3774 1.0816 1.399 1.0813 1.0815 1.0911 1.0863 1.0897 1.0898 1.0864 1.091 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 3 1 1 1 2 2 4 3 3 8 8 11 7 8 12 12 13 1 1 1 7 7 20 6 6 7 9 9 10 10 10 16 13 13 17 14 14 17 15 15 16 4 4 4 26 26 27 5 5 5 29 29 30 1 3 3 3 3 3 3 4 5 7 7 7 8 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 11 2 4 5 4 5 5 18 19 11 12 12 9 13 13 14 14 7 20 21 20 21 21 7 10 10 10 15 15 16 22 22 17 23 23 17 24 24 16 25 25 26 27 28 27 28 28 29 30 31 30 31 31 103.4277 109.3754 106.7512 107.0331 118.7686 117.4567 96.1468 120.084 119.8803 113.8598 126.0945 119.7556 120.807 120.5514 117.7108 121.9922 120.2858 114.1597 110.3963 104.7143 108.0437 110.9222 108.4775 120.8954 126.1418 112.9622 121.856 117.9901 120.1536 119.2361 120.2149 120.5489 119.2474 119.431 121.3211 120.4914 119.8464 119.6623 120.5814 119.7547 119.6638 111.5811 106.5315 110.8582 109.0408 109.3099 109.4541 110.808 106.5365 111.5874 109.3906 109.2896 109.1657 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 11 11 11 3 3 3 1 2 5 1 2 4 3 3 3 3 3 3 11 12 8 8 8 12 12 12 8 8 11 11 7 8 8 13 13 14 14 12 12 14 14 12 12 13 13 9 9 10 10 10 10 22 22 13 13 23 23 14 14 24 24 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 7 7 8 9 9 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 3 3 3 11 11 11 4 4 4 5 5 5 18 18 18 19 19 19 8 8 11 11 11 11 11 11 12 12 12 12 9 13 13 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 2 4 5 7 20 21 18 18 18 19 19 19 26 27 28 29 30 31 9 9 1 20 21 1 20 21 6 10 6 10 13 10 15 6 7 6 7 9 15 9 15 16 22 16 22 17 23 17 23 17 24 17 24 16 25 16 25 15 25 15 25 170.6274 40.938 -61.1353 55.7333 -66.2029 177.2303 70.5089 -53.5813 -179.6088 -76.9619 46.4194 173.3941 -55.5926 -174.4981 66.498 -64.9085 176.1884 57.1251 174.2513 0.4984 -109.8188 13.401 132.1776 64.3681 -172.4121 -53.6355 -179.6659 0.6022 6.9165 -172.8155 -1.4669 1.3338 -178.4646 179.6014 -0.6834 -1.6179 178.0973 -0.1863 179.6079 -178.9888 0.8054 -179.2708 0.6712 -0.5209 179.4211 179.239 -0.5317 -0.563 179.6663 0.0046 179.9868 -179.9372 0.045 0.0477 -179.8551 179.8139 -0.0889 0.2333 -179.8639 -179.7489 0.1539 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 533 A 514 A 822 533 2007.8094597416 31 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= 514 RedAO= T EigKep= 1.22D-06 NBF= 514 NBsUse= 513 1.00D-06 EigRej= 7.75D-07 NBFU= 513 Berny optimization. local minimum Step number 16 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00337 0.00774 0.01082 0.01424 0.01659 0.01734 0.01957 0.02065 0.02146 0.02193 0.02204 0.02246 0.02271 0.02287 0.02316 0.02511 0.02769 0.03181 0.03679 0.04269 0.07415 0.07481 0.10213 0.10235 0.10727 0.10866 0.11568 0.12739 0.13438 0.14324 0.14771 0.15541 0.15955 0.15996 0.16001 0.16006 0.16017 0.16024 0.16061 0.16151 0.16723 0.20577 0.21987 0.22153 0.22648 0.22865 0.24457 0.24608 0.24764 0.24961 0.25009 0.25093 0.25588 0.26279 0.26982 0.28578 0.34168 0.34721 0.34796 0.34852 0.34982 0.35164 0.35260 0.35330 0.35765 0.35814 0.35831 0.35836 0.35951 0.37804 0.40394 0.40641 0.40947 0.43188 0.44839 0.45166 0.46189 0.46664 0.48352 0.48670 0.49720 0.50709 0.52500 0.53132 0.81635 0.95682 0.98067 -3.29681157e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 4.01087 3.51209 3.68351 3.04240 3.04008 2.74843 2.74665 2.32269 2.59445 2.74161 2.64056 2.37961 2.63190 2.74449 2.65771 2.64680 2.05245 2.05656 2.65122 2.61763 2.04560 2.61531 2.04659 2.65667 2.04718 2.04732 2.06292 2.05497 2.06122 2.06110 2.05472 2.06276 1.78372 1.92144 1.86580 1.86767 2.06549 2.05137 1.66741 2.11270 2.12696 1.98672 2.19725 2.09700 2.09898 2.10660 2.05960 2.12645 2.09694 1.99640 1.91656 1.81796 1.88487 1.92210 1.92554 2.10623 2.20220 1.97472 2.12835 2.05893 2.09590 2.08358 2.08462 2.11498 2.08219 2.08042 2.12057 2.10266 2.09210 2.08843 2.10510 2.09021 2.08787 1.92802 1.83941 1.92147 1.91968 1.92820 1.92530 1.92005 1.83952 1.92841 1.92784 1.92832 1.91795 3.03634 0.77172 -0.99880 1.16009 -0.96204 -3.02402 1.24779 -0.93174 -3.12127 -1.23032 0.94041 3.14034 -0.99218 -3.06499 1.14211 -1.17686 3.02791 0.95688 3.05498 -0.01467 -1.88002 0.25942 2.36310 1.19418 -2.94956 -0.84588 -3.11496 0.03428 0.10274 -3.03120 -0.02363 0.03932 -3.09995 3.13266 -0.01708 -0.03022 3.10322 -0.01679 3.12243 -3.13747 0.00175 -3.11827 0.01843 0.00159 3.13829 3.13482 -0.00354 -0.00450 3.14033 -0.00218 3.13858 -3.13879 0.00197 0.00394 -3.13783 -3.14097 0.00045 -0.00060 3.14117 -3.14137 0.00040 -0.00000 -0.00001 -0.00002 -0.00002 -0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00003 -0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 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 -0.00000 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 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00009 0.00007 0.00007 0.00001 -0.00001 0.00009 0.00009 0.00000 -0.00001 -0.00002 -0.00000 0.00002 -0.00001 -0.00000 0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00002 0.00007 -0.00007 -0.00004 0.00004 0.00002 -0.00005 -0.00004 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00003 -0.00001 -0.00005 0.00001 -0.00001 0.00002 0.00000 -0.00000 0.00000 -0.00001 0.00003 -0.00002 0.00000 -0.00002 0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00004 -0.00004 -0.00003 0.00004 0.00004 0.00003 -0.00002 -0.00002 -0.00005 0.00002 0.00004 0.00003 0.00008 0.00010 0.00008 0.00023 0.00020 0.00020 0.00012 0.00012 0.00007 0.00003 -0.00002 -0.00003 -0.00017 -0.00017 -0.00017 0.00012 0.00012 0.00012 0.00002 -0.00001 -0.00015 -0.00013 -0.00010 -0.00012 -0.00010 -0.00007 -0.00008 0.00004 -0.00011 0.00001 -0.00002 0.00001 0.00006 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0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00005 -0.00002 -0.00001 0.00003 0.00003 0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00002 0.00003 -0.00019 -0.00011 -0.00016 0.00002 0.00002 0.00008 0.00010 0.00019 0.00010 0.00014 0.00012 0.00014 -0.00049 -0.00048 -0.00049 0.00039 0.00040 0.00040 -0.00007 -0.00001 0.00001 -0.00003 -0.00002 -0.00004 -0.00008 -0.00008 0.00005 -0.00000 0.00011 0.00006 -0.00002 0.00008 0.00005 -0.00001 0.00005 -0.00003 0.00003 -0.00009 -0.00006 -0.00006 -0.00004 0.00006 0.00005 0.00003 0.00002 0.00004 0.00003 0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00001 0.00003 0.00001 -0.00001 0.00000 -0.00002 0.00000 4.01090 3.51210 3.68350 3.04237 3.04004 2.74850 2.74671 2.32267 2.59442 2.74158 2.64054 2.37958 2.63187 2.74450 2.65769 2.64680 2.05245 2.05656 2.65121 2.61762 2.04560 2.61530 2.04659 2.65667 2.04718 2.04732 2.06291 2.05496 2.06121 2.06110 2.05472 2.06276 1.78369 1.92141 1.86579 1.86765 2.06545 2.05143 1.66747 2.11265 2.12696 1.98674 2.19725 2.09698 2.09898 2.10661 2.05959 2.12645 2.09695 1.99639 1.91651 1.81797 1.88490 1.92214 1.92551 2.10625 2.20219 1.97472 2.12835 2.05894 2.09590 2.08357 2.08463 2.11497 2.08219 2.08043 2.12056 2.10266 2.09210 2.08843 2.10510 2.09021 2.08787 1.92797 1.83940 1.92146 1.91971 1.92823 1.92531 1.92003 1.83950 1.92839 1.92785 1.92834 1.91798 3.03615 0.77161 -0.99895 1.16011 -0.96202 -3.02394 1.24789 -0.93156 -3.12117 -1.23018 0.94053 3.14048 -0.99266 -3.06548 1.14162 -1.17647 3.02831 0.95728 3.05491 -0.01468 -1.88001 0.25939 2.36308 1.19414 -2.94964 -0.84596 -3.11491 0.03428 0.10285 -3.03115 -0.02366 0.03940 -3.09990 3.13266 -0.01703 -0.03025 3.10325 -0.01688 3.12237 -3.13754 0.00172 -3.11821 0.01848 0.00162 3.13831 3.13487 -0.00351 -0.00448 3.14033 -0.00219 3.13858 -3.13879 0.00198 0.00394 -3.13784 -3.14094 0.00046 -0.00061 3.14117 -3.14138 0.00040 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000006 0.000751 0.000184 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.641002e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 3 3 4 5 6 7 7 7 8 9 10 10 10 11 11 13 14 14 15 15 16 16 17 18 18 18 19 19 19 3 11 3 4 5 18 19 12 8 11 12 9 13 12 13 14 20 21 15 16 22 17 23 17 24 25 26 27 28 29 30 31 2.1225 1.8585 1.9492 1.61 1.6087 1.4544 1.4535 1.2291 1.3729 1.4508 1.3973 1.2592 1.3927 1.4523 1.4064 1.4006 1.0861 1.0883 1.403 1.3852 1.0825 1.384 1.083 1.4059 1.0833 1.0834 1.0917 1.0874 1.0908 1.0907 1.0873 1.0916 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 3 1 1 1 2 2 4 3 3 8 8 11 7 8 12 12 13 1 1 1 7 7 20 6 6 7 9 9 10 10 10 16 13 13 17 14 14 17 15 15 16 4 4 4 26 26 27 5 5 5 29 29 30 1 3 3 3 3 3 3 4 5 7 7 7 8 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 11 2 4 5 4 5 5 18 19 11 12 12 9 13 13 14 14 7 20 21 20 21 21 7 10 10 10 15 15 16 22 22 17 23 23 17 24 24 16 25 25 26 27 28 27 28 28 29 30 31 30 31 31 102.1998 110.0904 106.9022 107.0098 118.3436 117.5351 95.5358 121.0488 121.8656 113.8305 125.8931 120.1493 120.2624 120.6994 118.0064 121.8367 120.1457 114.3851 109.8108 104.1614 107.995 110.128 110.3254 120.6784 126.1767 113.1433 121.9456 117.9679 120.0864 119.3802 119.44 121.1792 119.3005 119.1992 121.5 120.4734 119.8683 119.6583 120.6133 119.7605 119.6263 110.4674 105.3906 110.0921 109.9898 110.4777 110.3114 110.0105 105.3969 110.4898 110.457 110.4846 109.8905 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 11 11 11 3 3 3 1 2 5 1 2 4 3 3 3 3 3 3 11 12 8 8 8 12 12 12 8 8 11 11 7 8 8 13 13 14 14 12 12 14 14 12 12 13 13 9 9 10 10 10 10 22 22 13 13 23 23 14 14 24 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 7 7 8 9 9 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 3 3 3 11 11 11 4 4 4 5 5 5 18 18 18 19 19 19 8 8 11 11 11 11 11 11 12 12 12 12 9 13 13 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 2 4 5 7 20 21 18 18 18 19 19 19 26 27 28 29 30 31 9 9 1 20 21 1 20 21 6 10 6 10 13 10 15 6 7 6 7 9 15 9 15 16 22 16 22 17 23 17 23 17 24 17 24 16 25 16 25 15 25 15 173.9696 44.2163 -57.2267 66.4683 -55.1211 -173.2637 71.4929 -53.3849 -178.8357 -70.4922 53.8818 179.9284 -56.8475 -175.6113 65.4381 -67.4292 173.4864 54.8252 175.0376 -0.8404 -107.7175 14.8637 135.3958 68.4213 -168.9975 -48.4654 -178.4743 1.964 5.8866 -173.6751 -1.354 2.2531 -177.614 179.4883 -0.9787 -1.7314 177.8016 -0.9622 178.9021 -179.764 0.1004 -178.6635 1.056 0.0913 179.8108 179.6121 -0.2027 -0.2576 179.9276 -0.1251 179.8276 -179.8396 0.1131 0.2255 -179.7845 -179.9642 0.0258 -0.0343 179.9757 -179.9871 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0399968416 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 305.22906099999983 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9.564085 0.000000 4.360466 4.528564 3.508605 2.029070 4.378086 6.675398 4.711754 4.141674 4.951172 6.649213 4.209004 5.992540 6.162178 7.978594 7.158266 8.750758 8.388345 1.086321 5.782489 3.389371 5.086600 8.522612 7.101809 9.788694 9.212442 1.773165 0.000000 4.095570 3.204992 2.947267 2.085765 4.198248 6.911879 5.340484 5.084872 5.904086 7.172107 4.687590 6.426367 6.901973 8.378644 7.920238 9.214852 9.010030 1.089684 5.417936 4.157305 5.561669 8.789724 7.989077 10.180674 9.852879 1.778869 1.776513 0.000000 4.187502 3.095190 2.934205 4.146825 2.084994 4.845855 4.744015 5.027962 5.114816 4.631396 5.142232 4.558708 4.905763 5.012024 5.525595 5.601026 5.838824 5.389606 1.089793 5.710694 5.944536 5.215271 6.062037 6.196104 6.574023 5.803905 6.140455 5.496832 0.000000 4.431809 4.452317 3.512465 4.380163 2.028980 4.028254 3.900208 4.081140 3.849351 3.115628 4.759651 3.483336 3.330197 3.423972 3.821724 3.883195 4.065756 5.788125 1.086436 5.387138 5.527175 3.845549 4.458227 4.560432 4.834862 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10.138803 10.095100 0.000000 4.435692 4.569133 3.536637 2.034041 4.383227 6.986775 5.064333 4.625719 5.581336 7.199866 4.329914 6.399365 6.806133 8.553808 7.885851 9.414740 9.117228 1.087442 5.822059 3.442205 5.097788 9.022934 7.868087 10.455947 9.980874 1.784899 0.000000 4.164240 3.236984 2.974902 2.096423 4.216317 7.215402 5.634760 5.455894 6.401125 7.659909 4.798804 6.795389 7.442872 8.905138 8.532421 9.812887 9.644552 1.090752 5.507855 4.216422 5.578189 9.263436 8.616410 10.790937 10.520496 1.792923 1.787662 0.000000 4.186264 3.257420 3.000513 4.233723 2.094542 5.161823 4.617720 4.700519 4.779153 4.735041 5.038280 4.683736 4.763766 5.313768 5.367907 5.843580 5.867129 5.521432 1.090690 5.488089 5.909676 5.670043 5.759504 6.542695 6.580149 5.914021 6.240647 5.647934 0.000000 4.422114 4.573335 3.539390 4.377175 2.033224 4.465988 3.698769 3.550579 3.272302 3.315540 4.586645 3.672170 3.089721 3.964805 3.584456 4.342494 4.172810 5.815445 1.087313 5.034533 5.460039 4.581133 3.988173 5.163902 4.911558 6.204119 6.315505 6.228039 1.789085 0.000000 3.140572 3.818182 2.917383 4.212440 2.101142 3.385281 3.250230 3.744317 3.960371 3.293769 3.770033 3.031823 3.733784 3.891906 4.621475 4.729306 5.045620 5.487664 1.091568 4.480938 4.479192 4.111054 5.280562 5.465905 5.943846 5.596910 6.210400 5.888466 1.792878 1.783641 0.000000 C10H12N3O3PS2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 305.22906099999983 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;7;8;9;4;5;6;3;1;2;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nS0S0P0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.7851,-1.3943,-.8812;3.687,1.3206,-1.2798;2.3254,.5191,-.1383;2.6508,.3382,1.4281;.9602,1.3415,.0808;-1.4063,-2.1203,-1.401;-.5981,-1.2873,.5659;-.6696,-.4981,1.6871;-1.656,.2643,1.8646;-2.6727,-.4519,-.2434;.6462,-2.0236,.4458;-1.5554,-1.3565,-.4496;-2.6743,.3417,.9177;-3.7139,-.3397,-1.1735;-3.7205,1.2473,1.1492;-4.7408,.5598,-.9388;-4.7427,1.3527,.2221;3.8531,-.3507,1.8698;.1608,1.8133,-1.0376;1.149,-1.992,1.4079;.4455,-3.0537,.1579;-3.6997,-.9539,-2.0647;-3.7079,1.8505,2.0486;-5.5486,.6551,-1.6543;-5.5525,2.0521,.3917;3.8887,-1.3601,1.4557;3.7781,-.3959,2.9537;4.7384,.2142,1.5748;.7016,2.5881,-1.5824;-.7438,2.2219,-.5938;-.0929,.9853,-1.7021; 0.6044639 0.1876333 0.1825102 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= 532 530 530 530 532 MxSgAt= 31 MxSgA2= 31. 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= 514 RedAO= T EigKep= 1.25D-06 NBF= 514 NBsUse= 513 1.00D-06 EigRej= 8.14D-07 NBFU= 513 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= 530 530 530 530 530 MxSgAt= 31 MxSgA2= 31. 1 -2.22609906e+00 -4.39295473e-01 5.82260336e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 16 16 15 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.008595912 -0.006731449 0.008860121 -0.014405418 0.007591717 0.002166911 0.002581748 -0.002054773 -0.000633189 0.006347527 0.003145574 -0.003507007 0.005015352 -0.000201737 -0.005797394 -0.006385396 -0.007681502 0.016566735 -0.004182637 -0.005024905 0.004792109 -0.010373669 -0.010239608 -0.015818568 0.012501230 0.011592599 -0.008402620 -0.002576479 -0.002057675 0.004619668 -0.000641182 -0.009271801 -0.003791439 0.010137637 0.007475461 -0.003526352 0.003295415 0.002293957 -0.001493502 -0.000430645 -0.000738104 0.004981570 0.002473534 0.002678005 -0.004044769 0.002108101 0.002044681 0.003935117 0.003572584 0.003482588 -0.000854109 -0.006707874 -0.007264566 -0.008937268 0.002754175 0.008365532 0.010652476 0.000023694 0.001648589 -0.000893327 0.000354809 0.000762227 0.001931345 -0.001216274 -0.001131916 0.000148579 -0.000035160 0.000039968 -0.001111504 0.000695545 0.000616929 0.001211236 0.001053707 0.000988397 -0.000095369 0.000900936 -0.000560635 0.001689436 0.001672082 0.000513060 -0.000638200 -0.000695390 0.001674892 0.000200623 -0.000935271 0.000679308 -0.000984296 0.001472853 -0.000429723 -0.001105147 0.000220381 -0.002205090 -0.000121867 0.016566735 0.005386204 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1916.31740095666 -1916.31740206023 -0.000001103573 -1916.31740206220 -0.000000001970 -1916.31740207448 -0.000000012276 -1916.31740207500 -0.000000000521 -1916.31740207488 0.000000000118 -1916.31740207512 -0.000000000242 -1916.31740207508 0.000000000044 -1916.31740207501 0.000000000064 -1916.31740208 9 1.911574443709e+03 -8.457557031880e+03 2.662644038344e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7549169023 LenY= 7548884401 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) PT31157.300S 2024-09-20T04:45:04.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 S S P O O O N N N C C C C C C C C C C H H H H H H H H H H H H 0.236688 -0.206944 -0.290919 -0.088078 -0.085413 -0.351471 0.286176 -0.004110 -0.134603 1.987328 -0.494535 -0.354698 -1.141299 -0.501798 -0.122344 -0.162014 -0.228307 -0.374002 -0.446425 0.271336 0.259740 0.176135 0.177786 0.179463 0.180407 0.203066 0.198128 0.204471 0.208973 0.204763 0.212501 -0.00000 -88.87337 -88.82185 -77.20177 -19.17238 -19.17077 -19.12431 -14.42243 -14.41953 -14.37779 -10.31023 -10.25799 -10.23723 -10.22779 -10.22699 -10.21346 -10.19835 -10.19699 -10.19623 -10.19581 -7.95996 -7.90973 -6.68411 -5.92369 -5.91991 -5.91393 -5.87407 -5.86647 -5.86624 -4.84611 -4.84601 -4.84415 -1.11516 -1.09364 -1.06400 -1.05021 -0.96197 -0.89071 -0.81537 -0.80815 -0.78711 -0.76393 -0.72168 -0.71328 -0.70346 -0.69764 -0.65948 -0.63007 -0.59255 -0.57806 -0.55249 -0.52804 -0.52473 -0.51395 -0.49867 -0.49222 -0.48040 -0.47128 -0.46584 -0.46210 -0.45258 -0.45048 -0.44648 -0.44266 -0.41989 -0.41125 -0.40228 -0.39284 -0.38443 -0.38165 -0.37023 -0.36818 -0.35172 -0.32842 -0.31463 -0.31269 -0.31105 -0.28693 -0.28219 -0.27710 -0.26703 -0.25948 -0.25514 -0.08617 -0.07093 -0.02238 -0.00898 -0.00793 0.00334 0.00726 0.01213 0.01778 0.02214 0.02572 0.02978 0.03523 0.03796 0.04368 0.04968 0.05277 0.05536 0.05867 0.06228 0.06460 0.06783 0.07402 0.08027 0.08239 0.08498 0.08543 0.09064 0.09394 0.09749 0.10038 0.10418 0.10825 0.11352 0.11705 0.12296 0.12680 0.13186 0.13548 0.13857 0.14016 0.14515 0.14851 0.14982 0.15254 0.15707 0.16094 0.16175 0.16550 0.17154 0.17286 0.17788 0.18332 0.18549 0.18865 0.19111 0.19430 0.19743 0.19982 0.20460 0.20919 0.21189 0.21630 0.21938 0.22032 0.22306 0.22764 0.23304 0.23576 0.23857 0.24104 0.24330 0.24705 0.25175 0.25605 0.26170 0.26316 0.26555 0.27084 0.27479 0.27751 0.28133 0.28517 0.28824 0.29511 0.29770 0.29986 0.30503 0.30671 0.31119 0.31319 0.31893 0.32523 0.32626 0.32869 0.33511 0.34217 0.34567 0.34943 0.35326 0.35721 0.36114 0.36676 0.37169 0.37868 0.38384 0.38448 0.38970 0.40036 0.40281 0.40859 0.41558 0.42940 0.43988 0.46296 0.46434 0.47534 0.48288 0.48914 0.49403 0.49625 0.50746 0.52162 0.52921 0.53438 0.54641 0.55128 0.56263 0.56825 0.57127 0.58487 0.58821 0.59723 0.60458 0.60707 0.61671 0.62531 0.62938 0.63665 0.64182 0.64793 0.65912 0.66928 0.68002 0.68748 0.69014 0.69395 0.69887 0.70702 0.71105 0.71768 0.72126 0.72931 0.73504 0.74351 0.74708 0.76472 0.76628 0.77053 0.78944 0.80588 0.80984 0.81664 0.82066 0.82459 0.83363 0.84383 0.85149 0.85704 0.85981 0.86710 0.87424 0.88847 0.89002 0.89772 0.90799 0.91129 0.92352 0.92587 0.93065 0.94092 0.94339 0.95508 0.96261 0.96995 0.98114 0.99026 0.99930 1.00474 1.01326 1.03810 1.04280 1.05316 1.05746 1.06737 1.07691 1.07786 1.08228 1.09263 1.09563 1.11077 1.12397 1.13792 1.14335 1.16029 1.17407 1.19317 1.20959 1.21669 1.22993 1.23472 1.24086 1.25225 1.26478 1.28710 1.30704 1.32389 1.32617 1.34680 1.39991 1.40059 1.41845 1.43067 1.43473 1.44519 1.47002 1.48529 1.49915 1.51080 1.52093 1.53788 1.54202 1.54958 1.55346 1.55968 1.56065 1.57511 1.58671 1.59721 1.60022 1.61516 1.63428 1.63965 1.64866 1.65435 1.65992 1.66857 1.67554 1.68803 1.69630 1.70683 1.71143 1.71691 1.72972 1.74001 1.74274 1.74761 1.75423 1.76792 1.77877 1.78574 1.81263 1.81874 1.83319 1.84757 1.86296 1.87590 1.88686 1.89791 1.90393 1.91339 1.91927 1.92130 1.94879 1.95381 1.95701 1.96554 1.98403 1.98702 2.00377 2.02021 2.02400 2.04047 2.05927 2.06984 2.09031 2.10832 2.14671 2.16355 2.17747 2.19604 2.19960 2.22046 2.25532 2.27866 2.29864 2.31072 2.32507 2.36018 2.39138 2.41010 2.42756 2.45017 2.46378 2.47478 2.49172 2.50081 2.52057 2.52950 2.54271 2.54980 2.55470 2.57272 2.58338 2.59803 2.61502 2.64108 2.65465 2.67181 2.68245 2.71379 2.71709 2.73757 2.74101 2.75929 2.76205 2.76952 2.77784 2.78434 2.79639 2.80153 2.81320 2.82505 2.84337 2.85652 2.86703 2.87762 2.90510 2.91896 2.92823 2.93323 2.94540 2.96884 2.97361 2.98175 2.99160 3.02502 3.04592 3.07452 3.07716 3.12052 3.17577 3.18360 3.20267 3.22248 3.27900 3.31726 3.33712 3.36546 3.38652 3.40318 3.42088 3.45794 3.53144 3.54167 3.62245 3.64161 3.67446 3.77882 3.79507 3.80209 3.81141 3.82048 3.82765 3.85415 3.93140 3.93352 3.99670 4.01772 4.02330 4.03176 4.04641 4.07389 4.16285 4.20024 4.31972 4.58687 4.82709 4.86823 4.91993 5.04491 5.07658 5.08623 5.10874 5.13544 5.23604 5.42855 5.49071 5.65923 5.81699 7.14711 7.93766 7.97076 13.90697 13.96202 14.01839 17.34148 17.35650 17.35965 17.44138 17.47341 17.51054 23.60136 23.83680 23.89562 23.91264 23.92402 23.93376 23.94680 24.02852 24.08806 24.17286 35.43485 35.48713 35.68489 49.87788 49.90600 50.04803 163.27200 189.13199 189.16592 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 S S P O O O N N N C C C C C C C C C C H H H H H H H H H H H H 0.285504 -0.188658 -0.321059 -0.111884 -0.118693 -0.388855 0.201273 0.118164 -0.129419 1.706595 -0.530679 -0.252006 -0.958926 -0.450215 -0.211321 -0.166481 -0.187405 -0.368832 -0.420903 0.273555 0.261724 0.178783 0.179934 0.182204 0.182862 0.202488 0.199454 0.203169 0.209505 0.211443 0.208680 -0.00000 -2.41435780e+00 -9.10284627e-02 8.25027268e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.1367 -0.2314 2.0970 6.4892 -111.0019 -131.6310 -140.9295 -22.6788 17.3168 -10.9692 16.8522 -3.7769 -13.0753 -22.6788 17.3168 -10.9692 -143.9964 -3.6153 7.5612 -8.6213 14.4486 45.7969 5.9897 4.4546 24.8331 -4.0350 -5460.8905 -1287.9138 -1170.7086 -371.4617 397.1208 -89.8307 -41.1104 126.8739 -17.8912 -1236.7811 -1128.4848 -424.5293 19.2259 -14.5078 -40.6402 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1916.3174021 1.628E-9 1.005E-5 0.2769419,4.6125547,-4.8894966,16.3407752,13.111289,13.5901248 C01 [X(C10H12N3O3P1S2)] 2.5518945 0.0761617 0.0106663 0.000004910 -0.000003016 -0.000005281 0.000012631 -0.000020293 0.000004156 -0.000001440 0.000024059 -0.000014525 0.000009094 -0.000005144 0.000032903 -0.000015031 -0.000012070 0.000006159 0.000015537 -0.000001752 -0.000019360 0.000005067 0.000003975 -0.000018359 0.000019945 0.000021654 0.000010617 -0.000016922 -0.000014082 0.000004139 0.000015014 0.000006033 -0.000009705 0.000014824 0.000011372 0.000008960 -0.000024530 -0.000009214 -0.000001010 -0.000007798 0.000001700 0.000000287 0.000001896 -0.000007955 -0.000005652 -0.000006644 0.000004954 0.000002942 -0.000000600 -0.000002837 -0.000002646 -0.000003799 0.000000624 -0.000003722 -0.000021014 -0.000000626 -0.000008897 0.000005868 0.000002984 0.000017587 -0.000003741 -0.000002029 -0.000008024 0.000004966 -0.000005313 -0.000013651 0.000007610 -0.000005654 -0.000004008 -0.000003388 0.000009098 -0.000000184 0.000003305 -0.000003483 -0.000003270 -0.000002731 0.000004035 0.000000305 0.000004822 0.000003664 -0.000001025 -0.000005717 0.000011509 0.000001432 -0.000001686 0.000001863 0.000007961 -0.000004735 -0.000006521 0.000012573 -0.000007809 -0.000000079 0.000005329 0.000002097 -0.000007457 0.000003970 305.22906099999983 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;7;8;9;4;5;6;3;1;2;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nS0S0P0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8727,-1.3822,.5741;-3.9687,1.0998,-.196;-2.2568,.2957,-.6677;-2.0312,-.1853,-2.1875;-.9521,1.2348,-.6067;1.0043,-1.6031,2.2039;.8439,-1.2209,-.042;1.2331,-.6287,-1.2179;2.1714,.211,-1.2254;2.4738,-.0071,1.1936;-.3199,-2.0772,-.1741;1.4118,-.9975,1.215;2.8102,.574,-.0422;3.1375,.3899,2.3614;3.8136,1.5521,-.1095;4.1241,1.3592,2.2862;4.4609,1.9395,1.0508;-2.9718,-1.0843,-2.8373;-.6014,1.9846,.588;-.4755,-2.2712,-1.2313;-.1607,-3.0107,.3622;2.8673,-.0627,3.3069;4.0619,1.9892,-1.0689;4.6406,1.6742,3.1849;5.2345,2.6968,1.0079;-3.0781,-2.0062,-2.2623;-2.5382,-1.3013,-3.8107;-3.939,-.5939,-2.9544;-1.341,2.7656,.769;.3711,2.4233,.3785;-.5305,1.3186,1.45; Gaussian 16 GINC-GUADARRAMA ALCAMI Optimization Azinphos-methyl CONF47 water EM64L-G16RevC.01 87 C1[X(C10H12N3O3PS2)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 305.22906099999983 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;7;8;9;4;5;6;3;1;2;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nS0S0P0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8727,-1.3822,.5741;-3.9687,1.0998,-.196;-2.2568,.2957,-.6677;-2.0312,-.1853,-2.1875;-.9521,1.2348,-.6067;1.0043,-1.6031,2.2039;.8438,-1.2209,-.042;1.2331,-.6287,-1.2179;2.1714,.211,-1.2254;2.4738,-.0071,1.1936;-.3199,-2.0772,-.1741;1.4118,-.9975,1.215;2.8102,.5739,-.0422;3.1375,.3899,2.3614;3.8136,1.5521,-.1095;4.1241,1.3592,2.2862;4.4609,1.9395,1.0508;-2.9718,-1.0843,-2.8373;-.6014,1.9846,.588;-.4755,-2.2712,-1.2313;-.1607,-3.0107,.3622;2.8673,-.0627,3.3069;4.0619,1.9892,-1.0689;4.6406,1.6742,3.1849;5.2345,2.6968,1.0079;-3.0781,-2.0062,-2.2623;-2.5382,-1.3013,-3.8107;-3.939,-.5939,-2.9544;-1.341,2.7656,.769;.3711,2.4233,.3785;-.5305,1.3186,1.45; Optimization Azinphos-methyl CONF47 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 25 26 27 28 29 30 31 32 32 31 16 16 16 14 14 14 12 12 12 12 12 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 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 1 0 0 0 2 2 2 0 0 0 0 0 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 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 3 3 4 5 6 7 7 7 8 9 10 10 10 11 11 13 14 14 15 15 16 16 17 18 18 18 19 19 19 3 11 3 4 5 18 19 12 8 11 12 9 13 12 13 14 20 21 15 16 22 17 23 17 24 25 26 27 28 29 30 31 2.1225 1.8585 1.9492 1.61 1.6087 1.4544 1.4535 1.2291 1.3729 1.4508 1.3973 1.2592 1.3927 1.4523 1.4064 1.4006 1.0861 1.0883 1.403 1.3852 1.0825 1.384 1.083 1.4059 1.0833 1.0834 1.0917 1.0874 1.0908 1.0907 1.0873 1.0916 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 3 1 1 1 2 2 4 3 3 8 8 11 7 8 12 12 13 1 1 1 7 7 20 6 6 7 9 9 10 10 10 16 13 13 17 14 14 17 15 15 16 4 4 4 26 26 27 5 5 5 29 29 30 1 3 3 3 3 3 3 4 5 7 7 7 8 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 11 2 4 5 4 5 5 18 19 11 12 12 9 13 13 14 14 7 20 21 20 21 21 7 10 10 10 15 15 16 22 22 17 23 23 17 24 24 16 25 25 26 27 28 27 28 28 29 30 31 30 31 31 102.1998 110.0904 106.9022 107.0098 118.3436 117.5351 95.5358 121.0488 121.8656 113.8305 125.8931 120.1493 120.2624 120.6994 118.0064 121.8367 120.1457 114.3851 109.8108 104.1614 107.995 110.128 110.3254 120.6784 126.1767 113.1433 121.9456 117.9679 120.0864 119.3802 119.44 121.1792 119.3005 119.1992 121.5 120.4734 119.8683 119.6583 120.6133 119.7605 119.6263 110.4674 105.3906 110.0921 109.9898 110.4777 110.3114 110.0105 105.3969 110.4898 110.457 110.4846 109.8905 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 11 11 11 3 3 3 1 2 5 1 2 4 3 3 3 3 3 3 11 12 8 8 8 12 12 12 8 8 11 11 7 8 8 13 13 14 14 12 12 14 14 12 12 13 13 9 9 10 10 10 10 22 22 13 13 23 23 14 14 24 24 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 7 7 8 9 9 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 3 3 3 11 11 11 4 4 4 5 5 5 18 18 18 19 19 19 8 8 11 11 11 11 11 11 12 12 12 12 9 13 13 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 2 4 5 7 20 21 18 18 18 19 19 19 26 27 28 29 30 31 9 9 1 20 21 1 20 21 6 10 6 10 13 10 15 6 7 6 7 9 15 9 15 16 22 16 22 17 23 17 23 17 24 17 24 16 25 16 25 15 25 15 25 173.9696 44.2163 -57.2267 66.4683 -55.1211 -173.2637 71.4929 -53.3849 -178.8357 -70.4922 53.8818 179.9284 -56.8475 -175.6113 65.4381 -67.4292 173.4864 54.8252 175.0376 -0.8404 -107.7175 14.8637 135.3958 68.4213 -168.9975 -48.4654 -178.4743 1.964 5.8866 -173.6751 -1.354 2.2531 -177.614 179.4883 -0.9787 -1.7314 177.8016 -0.9622 178.9021 -179.764 0.1004 -178.6635 1.056 0.0913 179.8108 179.6121 -0.2027 -0.2576 179.9276 -0.1251 179.8276 -179.8396 0.1131 0.2255 -179.7845 -179.9642 0.0258 -0.0343 179.9757 -179.9871 0.0229 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00247 0.00311 0.00499 0.00702 0.00835 0.00998 0.01226 0.01310 0.01670 0.01778 0.01954 0.02119 0.02277 0.02537 0.02550 0.02738 0.02771 0.03210 0.04198 0.04726 0.05146 0.07047 0.08272 0.08284 0.08321 0.08345 0.08902 0.09963 0.10347 0.10684 0.10832 0.11242 0.12118 0.12255 0.12300 0.12476 0.13926 0.14142 0.14191 0.15250 0.15801 0.16602 0.17610 0.18630 0.18811 0.18831 0.19049 0.19206 0.19421 0.19508 0.20500 0.22196 0.23031 0.23276 0.24988 0.26209 0.27146 0.28047 0.28916 0.29894 0.31892 0.32040 0.33777 0.33801 0.34320 0.34415 0.34913 0.35132 0.35192 0.35492 0.35580 0.35950 0.36039 0.36208 0.36434 0.36647 0.37936 0.39032 0.39307 0.40549 0.42357 0.45009 0.46831 0.50361 0.60727 0.73856 0.88533 Angle between quadratic step and forces= 73.40 degrees. 1 2 0.00067998 0.00000055 0.00000047 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 4.01087 3.51209 3.68351 3.04240 3.04008 2.74843 2.74665 2.32269 2.59445 2.74161 2.64056 2.37961 2.63190 2.74449 2.65771 2.64680 2.05245 2.05656 2.65122 2.61763 2.04560 2.61531 2.04659 2.65667 2.04718 2.04732 2.06292 2.05497 2.06122 2.06110 2.05472 2.06276 1.78372 1.92144 1.86580 1.86767 2.06549 2.05137 1.66741 2.11270 2.12696 1.98672 2.19725 2.09700 2.09898 2.10660 2.05960 2.12645 2.09694 1.99640 1.91656 1.81796 1.88487 1.92210 1.92554 2.10623 2.20220 1.97472 2.12835 2.05893 2.09590 2.08358 2.08462 2.11498 2.08219 2.08042 2.12057 2.10266 2.09210 2.08843 2.10510 2.09021 2.08787 1.92802 1.83941 1.92147 1.91968 1.92820 1.92530 1.92005 1.83952 1.92841 1.92784 1.92832 1.91795 3.03634 0.77172 -0.99880 1.16009 -0.96204 -3.02402 1.24779 -0.93174 -3.12127 -1.23032 0.94041 3.14034 -0.99218 -3.06499 1.14211 -1.17686 3.02791 0.95688 3.05498 -0.01467 -1.88002 0.25942 2.36310 1.19418 -2.94956 -0.84588 -3.11496 0.03428 0.10274 -3.03120 -0.02363 0.03932 -3.09995 3.13266 -0.01708 -0.03022 3.10322 -0.01679 3.12243 -3.13747 0.00175 -3.11827 0.01843 0.00159 3.13829 3.13482 -0.00354 -0.00450 3.14033 -0.00218 3.13858 -3.13879 0.00197 0.00394 -3.13783 -3.14097 0.00045 -0.00060 3.14117 -3.14137 0.00040 -0.00000 -0.00001 -0.00002 -0.00002 -0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00003 -0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 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 -0.00000 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 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00003 -0.00007 -0.00006 -0.00005 0.00006 0.00003 -0.00002 -0.00004 -0.00004 -0.00002 -0.00005 -0.00002 0.00002 -0.00002 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 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0.00006 -0.00000 0.00005 -0.00004 0.00002 -0.00014 -0.00008 -0.00011 -0.00004 0.00007 0.00005 0.00003 0.00002 0.00008 0.00004 0.00002 -0.00003 -0.00000 0.00000 0.00002 0.00002 0.00001 -0.00000 0.00006 0.00004 -0.00002 -0.00000 -0.00003 -0.00001 4.01090 3.51206 3.68344 3.04235 3.04002 2.74849 2.74668 2.32267 2.59441 2.74158 2.64054 2.37957 2.63188 2.74451 2.65768 2.64679 2.05246 2.05656 2.65121 2.61763 2.04560 2.61529 2.04659 2.65667 2.04718 2.04732 2.06291 2.05496 2.06121 2.06111 2.05471 2.06275 1.78367 1.92143 1.86568 1.86770 2.06547 2.05141 1.66749 2.11265 2.12703 1.98677 2.19725 2.09695 2.09898 2.10661 2.05958 2.12646 2.09695 1.99638 1.91651 1.81801 1.88492 1.92213 1.92548 2.10625 2.20219 1.97472 2.12836 2.05892 2.09591 2.08356 2.08465 2.11496 2.08218 2.08043 2.12057 2.10266 2.09211 2.08842 2.10510 2.09021 2.08787 1.92790 1.83939 1.92151 1.91975 1.92824 1.92530 1.92008 1.83950 1.92836 1.92782 1.92833 1.91801 3.03591 0.77140 -0.99917 1.16017 -0.96198 -3.02388 1.24868 -0.93072 -3.12035 -1.22998 0.94079 3.14077 -0.99445 -3.06727 1.13983 -1.17537 3.02943 0.95837 3.05488 -0.01474 -1.87990 0.25950 2.36316 1.19428 -2.94950 -0.84585 -3.11486 0.03433 0.10287 -3.03112 -0.02365 0.03945 -3.09989 3.13266 -0.01703 -0.03026 3.10324 -0.01694 3.12235 -3.13758 0.00171 -3.11819 0.01848 0.00163 3.13831 3.13490 -0.00350 -0.00448 3.14030 -0.00219 3.13858 -3.13878 0.00199 0.00395 -3.13784 -3.14091 0.00049 -0.00062 3.14116 -3.14139 0.00039 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000006 0.003023 0.000680 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -5.011008e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 533 A 514 A 514 822 533 82 82 1967.0508878929 31 31 31 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 -0.0388412259 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 3.338654 0.000000 2.122462 1.949231 0.000000 3.013939 3.061257 1.609971 0.000000 3.015062 3.047434 1.608739 2.383223 0.000000 3.313946 6.147829 4.741951 5.523393 4.447511 0.000000 2.790225 5.345096 3.507961 3.733776 3.094307 2.283815 0.000000 3.664010 5.575884 3.651960 3.433926 2.936181 3.565154 1.372923 0.000000 4.704400 6.288912 4.464036 4.329461 3.344707 4.051264 2.283228 1.259237 0.000000 4.600778 6.682973 5.092650 5.635431 4.064496 2.393182 2.378436 2.782327 2.447545 0.000000 1.858516 4.838162 3.102596 3.249873 3.399425 2.762715 1.450799 2.366277 3.542239 3.736354 0.000000 3.368508 5.944686 4.321524 4.908170 3.726869 1.229114 1.397325 2.467159 2.827141 1.452319 2.468545 0.000000 5.112350 6.800989 5.113071 5.349516 3.861355 3.611864 2.662353 2.305675 1.392740 1.406397 4.104042 2.450594 0.000000 5.606848 7.585628 6.187291 6.909231 5.123268 2.923548 3.692123 4.180405 3.718896 1.400624 4.946504 2.493394 2.432735 0.000000 6.435263 7.795949 6.224227 6.441910 4.802084 4.816613 4.063765 3.555862 2.395987 2.434036 5.501096 3.744841 1.402963 2.813105 0.000000 6.812424 8.468923 7.111501 7.764472 5.844020 4.302945 4.778928 4.958761 4.178875 2.405030 6.132765 3.749454 2.786511 1.385190 2.423502 0.000000 7.167663 8.562533 7.126207 7.559595 5.704727 5.082062 4.925995 4.707622 3.662026 2.785317 6.363126 4.236710 2.405015 2.422879 1.383961 1.405851 0.000000 3.596373 3.569375 2.668839 1.454407 3.799057 6.441368 4.731912 4.528862 5.543324 6.860232 3.887309 5.970246 6.632765 8.156108 7.773901 9.086973 8.916552 0.000000 3.598832 3.568731 2.677583 3.802066 1.453465 4.249787 3.572266 3.668291 3.758037 3.713581 4.142218 3.652256 3.745178 4.434784 4.490733 5.060248 5.083618 5.173905 0.000000 2.449887 4.963664 3.174864 2.772252 3.592925 3.799526 2.063502 2.370016 3.628674 4.438986 1.086108 3.341902 4.506050 5.748220 5.854302 6.834415 6.877898 3.196758 4.630049 0.000000 2.372365 5.631092 4.048073 4.240570 4.426003 2.594312 2.091848 3.180106 4.282331 4.080888 1.088285 2.693148 4.673277 5.141861 6.069392 6.415443 6.807177 4.674361 5.019800 1.784694 0.000000 5.628249 7.768677 6.494787 7.361911 5.620258 2.657130 4.080587 4.844083 4.593550 2.150336 5.131585 2.714507 3.409541 1.082487 3.895540 2.154788 3.411465 8.537516 4.859578 6.053668 5.150836 0.000000 7.020372 8.126723 6.554062 6.565469 5.091455 5.741438 4.659957 3.857225 2.600105 3.409670 6.044507 4.599912 2.150281 3.896009 1.083010 3.414278 2.157439 7.876987 4.948977 6.226176 6.699048 4.978387 0.000000 7.653822 9.267146 8.019789 8.765397 6.771069 4.992536 5.762814 6.024925 5.262001 3.389237 7.068331 4.630720 3.869779 2.141722 3.398871 1.083324 2.158063 10.090793 5.858238 7.825792 7.277932 2.485151 4.304507 0.000000 8.206001 9.417949 8.043162 8.444288 6.558790 6.149259 5.977312 5.659025 4.533107 3.868660 7.418773 5.320078 3.389125 3.398682 2.139533 2.157781 1.083396 9.819605 5.894186 7.892921 7.880358 4.301546 2.487661 2.477474 0.000000 3.144394 3.835311 2.918185 2.101752 4.214827 6.064242 4.574712 4.644828 5.792116 6.838380 3.460318 5.767847 6.801336 8.108814 8.049377 9.158998 9.131336 1.091652 5.494017 2.811926 4.050724 8.375012 8.268470 10.138803 10.095100 0.000000 4.435692 4.569133 3.536637 2.034041 4.383227 6.986775 5.064333 4.625719 5.581336 7.199866 4.329914 6.399365 6.806133 8.553808 7.885851 9.414740 9.117228 1.087442 5.822059 3.442205 5.097788 9.022934 7.868087 10.455947 9.980874 1.784899 0.000000 4.164240 3.236984 2.974902 2.096423 4.216317 7.215402 5.634760 5.455894 6.401125 7.659909 4.798804 6.795389 7.442872 8.905138 8.532421 9.812887 9.644552 1.090752 5.507855 4.216422 5.578189 9.263436 8.616410 10.790937 10.520496 1.792923 1.787662 0.000000 4.186264 3.257420 3.000513 4.233723 2.094542 5.161823 4.617720 4.700519 4.779153 4.735041 5.038280 4.683736 4.763766 5.313768 5.367907 5.843580 5.867129 5.521432 1.090690 5.488089 5.909676 5.670043 5.759504 6.542695 6.580149 5.914021 6.240647 5.647934 0.000000 4.422114 4.573335 3.539390 4.377175 2.033224 4.465988 3.698769 3.550579 3.272302 3.315540 4.586645 3.672170 3.089721 3.964805 3.584456 4.342494 4.172810 5.815445 1.087313 5.034533 5.460039 4.581133 3.988173 5.163902 4.911558 6.204119 6.315505 6.228039 1.789085 0.000000 3.140572 3.818182 2.917383 4.212440 2.101142 3.385281 3.250230 3.744317 3.960371 3.293769 3.770033 3.031823 3.733784 3.891906 4.621475 4.729306 5.045620 5.487664 1.091568 4.480938 4.479192 4.111054 5.280562 5.465905 5.943846 5.596910 6.210400 5.888466 1.792878 1.783641 0.000000 C10H12N3O3PS2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 305.22906099999983 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;7;8;9;4;5;6;3;1;2;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nS0S0P0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.7851,-1.3943,-.8812;3.687,1.3206,-1.2798;2.3254,.5191,-.1383;2.6508,.3382,1.4281;.9602,1.3415,.0808;-1.4063,-2.1203,-1.401;-.5981,-1.2873,.5659;-.6696,-.4981,1.6871;-1.656,.2643,1.8646;-2.6727,-.4519,-.2434;.6462,-2.0236,.4458;-1.5554,-1.3565,-.4496;-2.6743,.3417,.9177;-3.7139,-.3397,-1.1735;-3.7205,1.2473,1.1492;-4.7408,.5598,-.9388;-4.7427,1.3527,.2221;3.8531,-.3507,1.8698;.1608,1.8133,-1.0376;1.149,-1.992,1.4079;.4455,-3.0537,.1579;-3.6997,-.9539,-2.0647;-3.7079,1.8505,2.0486;-5.5486,.6551,-1.6543;-5.5525,2.0521,.3917;3.8887,-1.3601,1.4557;3.7781,-.3959,2.9537;4.7384,.2142,1.5748;.7016,2.5881,-1.5824;-.7438,2.2219,-.5938;-.0929,.9853,-1.7021; 0.6044639 0.1876333 0.1825102 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= 514 RedAO= T EigKep= 1.25D-06 NBF= 514 NBsUse= 513 1.00D-06 EigRej= 8.14D-07 NBFU= 513 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= 530 530 530 530 530 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1916.31740207488 -1916.31740207 1 1.911574443986e+03 -8.457557031239e+03 2.662644037426e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7549169023 LenY= 7548884401 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= 31. Will process 32 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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. 9561 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 7549747200 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= 820000000 NMat= 93 IRICut= 232 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 3.68D-14 1.04D-09 XBig12= 3.13D+02 7.85D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 3.68D-14 1.04D-09 XBig12= 5.53D+01 1.34D+00. 93 vectors produced by pass 2 Test12= 3.68D-14 1.04D-09 XBig12= 5.42D-01 6.87D-02. 93 vectors produced by pass 3 Test12= 3.68D-14 1.04D-09 XBig12= 3.10D-03 6.45D-03. 93 vectors produced by pass 4 Test12= 3.68D-14 1.04D-09 XBig12= 1.87D-05 4.28D-04. 89 vectors produced by pass 5 Test12= 3.68D-14 1.04D-09 XBig12= 4.53D-08 1.81D-05. 44 vectors produced by pass 6 Test12= 3.68D-14 1.04D-09 XBig12= 7.12D-11 8.55D-07. 4 vectors produced by pass 7 Test12= 3.68D-14 1.04D-09 XBig12= 1.01D-13 3.48D-08. 2 vectors produced by pass 8 Test12= 3.68D-14 1.04D-09 XBig12= 1.45D-16 1.38D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 604 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 317.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 371.322 -38.113 291.183 9.317 23.876 290.988 386.029 -39.686 323.773 5.120 33.574 334.208 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT18292.800S 2024-09-20T05:24:20.000 -88.87337 -88.82185 -77.20177 -19.17238 -19.17077 -19.12431 -14.42243 -14.41953 -14.37779 -10.31023 -10.25799 -10.23723 -10.22779 -10.22699 -10.21346 -10.19835 -10.19699 -10.19623 -10.19581 -7.95996 -7.90973 -6.68411 -5.92369 -5.91991 -5.91393 -5.87407 -5.86647 -5.86624 -4.84611 -4.84601 -4.84415 -1.11516 -1.09364 -1.06400 -1.05021 -0.96197 -0.89071 -0.81537 -0.80815 -0.78711 -0.76393 -0.72168 -0.71328 -0.70346 -0.69764 -0.65948 -0.63007 -0.59255 -0.57806 -0.55249 -0.52804 -0.52473 -0.51395 -0.49867 -0.49222 -0.48040 -0.47128 -0.46584 -0.46210 -0.45258 -0.45048 -0.44648 -0.44266 -0.41989 -0.41125 -0.40228 -0.39284 -0.38443 -0.38165 -0.37023 -0.36818 -0.35172 -0.32842 -0.31463 -0.31269 -0.31105 -0.28693 -0.28219 -0.27710 -0.26703 -0.25948 -0.25514 -0.08617 -0.07093 -0.02238 -0.00898 -0.00793 0.00334 0.00726 0.01213 0.01778 0.02214 0.02572 0.02978 0.03523 0.03796 0.04368 0.04968 0.05277 0.05536 0.05867 0.06228 0.06460 0.06783 0.07402 0.08027 0.08239 0.08498 0.08543 0.09064 0.09394 0.09749 0.10038 0.10418 0.10825 0.11352 0.11705 0.12296 0.12680 0.13186 0.13548 0.13857 0.14016 0.14515 0.14851 0.14982 0.15254 0.15707 0.16094 0.16175 0.16550 0.17154 0.17286 0.17788 0.18332 0.18549 0.18865 0.19111 0.19430 0.19743 0.19982 0.20460 0.20919 0.21189 0.21630 0.21938 0.22032 0.22306 0.22764 0.23304 0.23576 0.23857 0.24104 0.24330 0.24705 0.25175 0.25605 0.26170 0.26316 0.26555 0.27084 0.27479 0.27751 0.28133 0.28517 0.28824 0.29511 0.29770 0.29986 0.30503 0.30671 0.31119 0.31319 0.31893 0.32523 0.32626 0.32869 0.33511 0.34217 0.34567 0.34943 0.35326 0.35721 0.36114 0.36676 0.37169 0.37868 0.38384 0.38448 0.38970 0.40036 0.40281 0.40859 0.41558 0.42940 0.43988 0.46296 0.46434 0.47534 0.48288 0.48914 0.49403 0.49625 0.50746 0.52162 0.52921 0.53438 0.54641 0.55128 0.56263 0.56825 0.57127 0.58487 0.58821 0.59723 0.60458 0.60707 0.61671 0.62531 0.62938 0.63665 0.64182 0.64793 0.65912 0.66928 0.68002 0.68748 0.69014 0.69395 0.69887 0.70702 0.71105 0.71768 0.72126 0.72931 0.73504 0.74351 0.74708 0.76472 0.76628 0.77053 0.78944 0.80588 0.80984 0.81664 0.82066 0.82459 0.83363 0.84383 0.85149 0.85704 0.85981 0.86710 0.87424 0.88847 0.89002 0.89772 0.90799 0.91129 0.92352 0.92587 0.93065 0.94092 0.94339 0.95508 0.96261 0.96995 0.98114 0.99026 0.99930 1.00474 1.01326 1.03810 1.04280 1.05316 1.05746 1.06737 1.07691 1.07786 1.08228 1.09263 1.09563 1.11077 1.12397 1.13792 1.14335 1.16029 1.17407 1.19317 1.20959 1.21669 1.22993 1.23472 1.24086 1.25225 1.26478 1.28710 1.30704 1.32389 1.32617 1.34680 1.39991 1.40059 1.41845 1.43067 1.43473 1.44519 1.47002 1.48529 1.49915 1.51080 1.52093 1.53788 1.54202 1.54958 1.55346 1.55968 1.56065 1.57511 1.58671 1.59721 1.60022 1.61516 1.63428 1.63965 1.64866 1.65435 1.65992 1.66857 1.67554 1.68803 1.69630 1.70683 1.71143 1.71691 1.72972 1.74001 1.74274 1.74761 1.75423 1.76792 1.77877 1.78574 1.81263 1.81874 1.83319 1.84757 1.86296 1.87590 1.88686 1.89791 1.90393 1.91339 1.91927 1.92130 1.94879 1.95381 1.95701 1.96554 1.98403 1.98702 2.00377 2.02021 2.02400 2.04047 2.05927 2.06984 2.09031 2.10832 2.14671 2.16355 2.17747 2.19604 2.19960 2.22046 2.25532 2.27866 2.29864 2.31072 2.32507 2.36018 2.39138 2.41010 2.42756 2.45017 2.46378 2.47478 2.49172 2.50081 2.52057 2.52950 2.54271 2.54980 2.55470 2.57272 2.58338 2.59803 2.61502 2.64108 2.65465 2.67181 2.68245 2.71379 2.71709 2.73757 2.74101 2.75929 2.76205 2.76952 2.77784 2.78434 2.79639 2.80153 2.81320 2.82505 2.84337 2.85652 2.86703 2.87762 2.90510 2.91896 2.92823 2.93323 2.94540 2.96884 2.97361 2.98175 2.99160 3.02502 3.04592 3.07452 3.07716 3.12052 3.17577 3.18360 3.20267 3.22248 3.27900 3.31726 3.33712 3.36546 3.38652 3.40318 3.42088 3.45794 3.53144 3.54167 3.62245 3.64161 3.67446 3.77882 3.79507 3.80209 3.81141 3.82048 3.82765 3.85415 3.93140 3.93352 3.99670 4.01772 4.02330 4.03176 4.04641 4.07389 4.16285 4.20024 4.31972 4.58687 4.82709 4.86823 4.91993 5.04491 5.07658 5.08623 5.10874 5.13544 5.23604 5.42855 5.49071 5.65923 5.81699 7.14711 7.93766 7.97076 13.90697 13.96202 14.01839 17.34148 17.35650 17.35965 17.44138 17.47341 17.51054 23.60136 23.83680 23.89562 23.91264 23.92402 23.93376 23.94680 24.02852 24.08806 24.17286 35.43485 35.48713 35.68489 49.87788 49.90600 50.04803 163.27200 189.13199 189.16592 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 S S P O O O N N N C C C C C C C C C C H H H H H H H H H H H H 0.285504 -0.188658 -0.321059 -0.111884 -0.118693 -0.388855 0.201272 0.118164 -0.129419 1.706595 -0.530679 -0.252006 -0.958926 -0.450215 -0.211321 -0.166481 -0.187405 -0.368832 -0.420903 0.273555 0.261724 0.178783 0.179934 0.182204 0.182862 0.202488 0.199454 0.203169 0.209505 0.211443 0.208680 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 S S P O O O N N N C C C C C C C C C C 0.285504 -0.188658 -0.321059 -0.111884 -0.118693 -0.388855 0.201272 0.118164 -0.129419 1.706595 0.004600 -0.252006 -0.958926 -0.271432 -0.031387 0.015723 -0.004543 0.236279 0.208725 0.00000 -2.41435813e+00 -9.10281621e-02 8.25027155e-01 3.71322364e+02 -3.81133361e+01 2.91183405e+02 9.31727099e+00 2.38759785e+01 2.90987909e+02 -3.8561 -0.0012 0.0011 0.0013 11.3911 19.7555 24.2795 35.7490 58.0096 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.0282 35.6125 57.7879 79.7315 90.3635 114.2351 119.1530 137.6456 139.1998 152.5297 172.6711 185.2439 187.4428 223.2160 238.6133 255.8446 286.4055 327.3101 354.7370 371.9710 382.9915 407.8022 432.1630 454.4594 465.5393 499.0077 501.7635 551.7448 591.1886 614.4910 627.2041 666.9858 706.6566 713.4971 765.6858 781.3021 784.4725 788.4071 801.6077 875.8246 899.6852 905.2363 988.1132 995.3285 996.6506 1024.1960 1050.7715 1053.6317 1061.1907 1133.7087 1168.4796 1172.5395 1180.4035 1188.7097 1193.7659 1211.9306 1242.6039 1293.4282 1313.4043 1319.7196 1338.9479 1372.4728 1443.9925 1469.0199 1472.2197 1475.6657 1476.9972 1481.5036 1487.9246 1488.3110 1492.4577 1546.0446 1609.5036 1642.6207 1663.2645 3047.5546 3048.4210 3113.1334 3129.7017 3130.3179 3163.8636 3164.4918 3183.9565 3187.0502 3197.2699 3206.7533 3211.8101 6.3236 5.8877 6.8512 3.7140 6.5037 3.5247 3.4991 1.8088 2.6964 1.6321 4.2010 1.8580 4.7030 8.0870 7.9041 8.4128 4.1879 9.4434 3.5848 6.1335 6.5166 6.5003 3.4524 10.8414 5.6404 7.2268 8.3001 6.4471 9.0268 17.4818 5.0558 5.3666 3.9654 5.8183 8.8707 8.3433 2.7509 5.0262 2.4255 2.1767 1.4662 5.8814 11.1889 7.0551 1.3767 1.3319 2.2013 6.5123 3.2513 1.9057 1.2515 1.2515 1.1699 1.3092 1.3164 2.2957 3.3850 2.7284 1.5984 1.5003 1.6703 7.2206 1.1096 1.1039 1.0772 1.0707 1.0581 1.0536 2.5121 1.0705 2.7683 6.8465 7.2021 6.0688 12.0056 1.0300 1.0302 1.0585 1.1089 1.1090 1.1064 1.1063 1.1108 1.0884 1.0907 1.0951 1.0971 0.0022 0.0044 0.0135 0.0139 0.0313 0.0271 0.0293 0.0202 0.0308 0.0224 0.0738 0.0376 0.0974 0.2374 0.2652 0.3244 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1916.3174021 5.273E-9 1.005E-5 0.2246394 0.2436739 -1916.0737282 -1916.072784 -1916.1412723 0.2769446,4.6125534,-4.8894979,16.340776,13.111289,13.5901245 C01 [X(C10H12N3O3P1S2)] 2.5518947 0.076162 0.0106665 -0.7310472 0.1395553 -0.2153476 0.326733 -0.6605437 0.1123063 -0.0554702 0.0184923 -0.2578751 -1.4485707 0.4413279 0.103275 0.5964742 -0.8524478 -0.0550345 0.076039 -0.0595359 -0.5944545 3.3641114 -0.3604716 -0.0621978 -0.825427 2.8349368 0.0842146 0.2217272 0.0690136 2.582579 -1.0913914 -0.1115848 -0.0769504 -0.0932468 -1.1764162 -0.5810138 -0.3863495 -0.522525 -2.0691461 -1.6274896 -0.7171495 -0.3349926 -0.4048389 -1.5049832 -0.3089883 -0.2408391 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AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;7;8;9;4;5;6;3;1;2;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nS0S0P0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8727,-1.3822,.5741;-3.9687,1.0998,-.196;-2.2568,.2957,-.6677;-2.0312,-.1853,-2.1875;-.9521,1.2348,-.6067;1.0043,-1.6031,2.2039;.8439,-1.2209,-.042;1.2331,-.6287,-1.2179;2.1714,.211,-1.2254;2.4738,-.0071,1.1936;-.3199,-2.0772,-.1741;1.4118,-.9975,1.215;2.8102,.574,-.0422;3.1375,.3899,2.3614;3.8136,1.5521,-.1095;4.1241,1.3592,2.2862;4.4609,1.9395,1.0508;-2.9718,-1.0843,-2.8373;-.6014,1.9846,.588;-.4755,-2.2712,-1.2313;-.1607,-3.0107,.3622;2.8673,-.0627,3.3069;4.0619,1.9892,-1.0689;4.6406,1.6742,3.1849;5.2345,2.6968,1.0079;-3.0781,-2.0062,-2.2623;-2.5382,-1.3013,-3.8107;-3.939,-.5939,-2.9544;-1.341,2.7656,.769;.3711,2.4233,.3785;-.5305,1.3186,1.45; Gaussian 16 20-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(C10H12N3O3PS2)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 305.22906099999983 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;7;8;9;4;5;6;3;1;2;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nS0S0P0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8727,-1.3822,.5741;-3.9687,1.0998,-.196;-2.2568,.2957,-.6677;-2.0312,-.1853,-2.1875;-.9521,1.2348,-.6067;1.0043,-1.6031,2.2039;.8438,-1.2209,-.042;1.2331,-.6287,-1.2179;2.1714,.211,-1.2254;2.4738,-.0071,1.1936;-.3199,-2.0772,-.1741;1.4118,-.9975,1.215;2.8102,.5739,-.0422;3.1375,.3899,2.3614;3.8136,1.5521,-.1095;4.1241,1.3592,2.2862;4.4609,1.9395,1.0508;-2.9718,-1.0843,-2.8373;-.6014,1.9846,.588;-.4755,-2.2712,-1.2313;-.1607,-3.0107,.3622;2.8673,-.0627,3.3069;4.0619,1.9892,-1.0689;4.6406,1.6742,3.1849;5.2345,2.6968,1.0079;-3.0781,-2.0062,-2.2623;-2.5382,-1.3013,-3.8107;-3.939,-.5939,-2.9544;-1.341,2.7656,.769;.3711,2.4233,.3785;-.5305,1.3186,1.45; 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=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=1,6=200,9=1/99 Wavefunction Azinphos-methyl CONF47 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 25 26 27 28 29 30 31 32 32 31 16 16 16 14 14 14 12 12 12 12 12 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 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 1 0 0 0 2 2 2 0 0 0 0 0 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 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 533 A 514 A 514 822 533 82 82 1967.0508878929 31 31 31 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 -0.0388412259 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.338654 0.000000 2.122462 1.949231 0.000000 3.013939 3.061257 1.609971 0.000000 3.015062 3.047434 1.608739 2.383223 0.000000 3.313946 6.147829 4.741951 5.523393 4.447511 0.000000 2.790225 5.345096 3.507961 3.733776 3.094307 2.283815 0.000000 3.664010 5.575884 3.651960 3.433926 2.936181 3.565154 1.372923 0.000000 4.704400 6.288912 4.464036 4.329461 3.344707 4.051264 2.283228 1.259237 0.000000 4.600778 6.682973 5.092650 5.635431 4.064496 2.393182 2.378436 2.782327 2.447545 0.000000 1.858516 4.838162 3.102596 3.249873 3.399425 2.762715 1.450799 2.366277 3.542239 3.736354 0.000000 3.368508 5.944686 4.321524 4.908170 3.726869 1.229114 1.397325 2.467159 2.827141 1.452319 2.468545 0.000000 5.112350 6.800989 5.113071 5.349516 3.861355 3.611864 2.662353 2.305675 1.392740 1.406397 4.104042 2.450594 0.000000 5.606848 7.585628 6.187291 6.909231 5.123268 2.923548 3.692123 4.180405 3.718896 1.400624 4.946504 2.493394 2.432735 0.000000 6.435263 7.795949 6.224227 6.441910 4.802084 4.816613 4.063765 3.555862 2.395987 2.434036 5.501096 3.744841 1.402963 2.813105 0.000000 6.812424 8.468923 7.111501 7.764472 5.844020 4.302945 4.778928 4.958761 4.178875 2.405030 6.132765 3.749454 2.786511 1.385190 2.423502 0.000000 7.167663 8.562533 7.126207 7.559595 5.704727 5.082062 4.925995 4.707622 3.662026 2.785317 6.363126 4.236710 2.405015 2.422879 1.383961 1.405851 0.000000 3.596373 3.569375 2.668839 1.454407 3.799057 6.441368 4.731912 4.528862 5.543324 6.860232 3.887309 5.970246 6.632765 8.156108 7.773901 9.086973 8.916552 0.000000 3.598832 3.568731 2.677583 3.802066 1.453465 4.249787 3.572266 3.668291 3.758037 3.713581 4.142218 3.652256 3.745178 4.434784 4.490733 5.060248 5.083618 5.173905 0.000000 2.449887 4.963664 3.174864 2.772252 3.592925 3.799526 2.063502 2.370016 3.628674 4.438986 1.086108 3.341902 4.506050 5.748220 5.854302 6.834415 6.877898 3.196758 4.630049 0.000000 2.372365 5.631092 4.048073 4.240570 4.426003 2.594312 2.091848 3.180106 4.282331 4.080888 1.088285 2.693148 4.673277 5.141861 6.069392 6.415443 6.807177 4.674361 5.019800 1.784694 0.000000 5.628249 7.768677 6.494787 7.361911 5.620258 2.657130 4.080587 4.844083 4.593550 2.150336 5.131585 2.714507 3.409541 1.082487 3.895540 2.154788 3.411465 8.537516 4.859578 6.053668 5.150836 0.000000 7.020372 8.126723 6.554062 6.565469 5.091455 5.741438 4.659957 3.857225 2.600105 3.409670 6.044507 4.599912 2.150281 3.896009 1.083010 3.414278 2.157439 7.876987 4.948977 6.226176 6.699048 4.978387 0.000000 7.653822 9.267146 8.019789 8.765397 6.771069 4.992536 5.762814 6.024925 5.262001 3.389237 7.068331 4.630720 3.869779 2.141722 3.398871 1.083324 2.158063 10.090793 5.858238 7.825792 7.277932 2.485151 4.304507 0.000000 8.206001 9.417949 8.043162 8.444288 6.558790 6.149259 5.977312 5.659025 4.533107 3.868660 7.418773 5.320078 3.389125 3.398682 2.139533 2.157781 1.083396 9.819605 5.894186 7.892921 7.880358 4.301546 2.487661 2.477474 0.000000 3.144394 3.835311 2.918185 2.101752 4.214827 6.064242 4.574712 4.644828 5.792116 6.838380 3.460318 5.767847 6.801336 8.108814 8.049377 9.158998 9.131336 1.091652 5.494017 2.811926 4.050724 8.375012 8.268470 10.138803 10.095100 0.000000 4.435692 4.569133 3.536637 2.034041 4.383227 6.986775 5.064333 4.625719 5.581336 7.199866 4.329914 6.399365 6.806133 8.553808 7.885851 9.414740 9.117228 1.087442 5.822059 3.442205 5.097788 9.022934 7.868087 10.455947 9.980874 1.784899 0.000000 4.164240 3.236984 2.974902 2.096423 4.216317 7.215402 5.634760 5.455894 6.401125 7.659909 4.798804 6.795389 7.442872 8.905138 8.532421 9.812887 9.644552 1.090752 5.507855 4.216422 5.578189 9.263436 8.616410 10.790937 10.520496 1.792923 1.787662 0.000000 4.186264 3.257420 3.000513 4.233723 2.094542 5.161823 4.617720 4.700519 4.779153 4.735041 5.038280 4.683736 4.763766 5.313768 5.367907 5.843580 5.867129 5.521432 1.090690 5.488089 5.909676 5.670043 5.759504 6.542695 6.580149 5.914021 6.240647 5.647934 0.000000 4.422114 4.573335 3.539390 4.377175 2.033224 4.465988 3.698769 3.550579 3.272302 3.315540 4.586645 3.672170 3.089721 3.964805 3.584456 4.342494 4.172810 5.815445 1.087313 5.034533 5.460039 4.581133 3.988173 5.163902 4.911558 6.204119 6.315505 6.228039 1.789085 0.000000 3.140572 3.818182 2.917383 4.212440 2.101142 3.385281 3.250230 3.744317 3.960371 3.293769 3.770033 3.031823 3.733784 3.891906 4.621475 4.729306 5.045620 5.487664 1.091568 4.480938 4.479192 4.111054 5.280562 5.465905 5.943846 5.596910 6.210400 5.888466 1.792878 1.783641 0.000000 C10H12N3O3PS2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 305.22906099999983 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;7;8;9;4;5;6;3;1;2;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nS0S0P0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.7851,-1.3943,-.8812;3.687,1.3206,-1.2798;2.3254,.5191,-.1383;2.6508,.3382,1.4281;.9602,1.3415,.0808;-1.4063,-2.1203,-1.401;-.5981,-1.2873,.5659;-.6696,-.4981,1.6871;-1.656,.2643,1.8646;-2.6727,-.4519,-.2434;.6462,-2.0236,.4458;-1.5554,-1.3565,-.4496;-2.6743,.3417,.9177;-3.7139,-.3397,-1.1735;-3.7205,1.2473,1.1492;-4.7408,.5598,-.9388;-4.7427,1.3527,.2221;3.8531,-.3507,1.8698;.1608,1.8133,-1.0376;1.149,-1.992,1.4079;.4455,-3.0537,.1579;-3.6997,-.9539,-2.0647;-3.7079,1.8505,2.0486;-5.5486,.6551,-1.6543;-5.5525,2.0521,.3917;3.8887,-1.3601,1.4557;3.7781,-.3959,2.9537;4.7384,.2142,1.5748;.7016,2.5881,-1.5824;-.7438,2.2219,-.5938;-.0929,.9853,-1.7021; 0.6044639 0.1876333 0.1825102 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= 514 RedAO= T EigKep= 1.25D-06 NBF= 514 NBsUse= 513 1.00D-06 EigRej= 8.14D-07 NBFU= 513 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= 530 530 530 530 530 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1916.31740207502 -1916.31740208 1 1.911574443309e+03 -8.457557031381e+03 2.662644038245e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7549169023 LenY= 7548884401 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. PT188.600S 2024-09-20T05:24:44.000 -88.87337 -88.82185 -77.20177 -19.17238 -19.17077 -19.12431 -14.42243 -14.41953 -14.37779 -10.31023 -10.25799 -10.23723 -10.22779 -10.22699 -10.21346 -10.19835 -10.19699 -10.19623 -10.19581 -7.95996 -7.90973 -6.68411 -5.92369 -5.91991 -5.91393 -5.87407 -5.86647 -5.86624 -4.84611 -4.84601 -4.84415 -1.11516 -1.09364 -1.06400 -1.05021 -0.96197 -0.89071 -0.81537 -0.80815 -0.78711 -0.76393 -0.72168 -0.71328 -0.70346 -0.69764 -0.65948 -0.63007 -0.59255 -0.57806 -0.55249 -0.52804 -0.52473 -0.51395 -0.49867 -0.49222 -0.48040 -0.47128 -0.46584 -0.46210 -0.45258 -0.45048 -0.44648 -0.44266 -0.41989 -0.41125 -0.40228 -0.39284 -0.38443 -0.38165 -0.37023 -0.36818 -0.35172 -0.32842 -0.31463 -0.31269 -0.31105 -0.28693 -0.28219 -0.27710 -0.26703 -0.25948 -0.25514 -0.08617 -0.07093 -0.02238 -0.00898 -0.00793 0.00334 0.00726 0.01213 0.01778 0.02214 0.02572 0.02978 0.03523 0.03796 0.04368 0.04968 0.05277 0.05536 0.05867 0.06228 0.06460 0.06783 0.07402 0.08027 0.08239 0.08498 0.08543 0.09064 0.09394 0.09749 0.10038 0.10418 0.10825 0.11352 0.11705 0.12296 0.12680 0.13186 0.13548 0.13857 0.14016 0.14515 0.14851 0.14982 0.15254 0.15707 0.16094 0.16175 0.16550 0.17154 0.17286 0.17788 0.18332 0.18549 0.18865 0.19111 0.19430 0.19743 0.19982 0.20460 0.20919 0.21189 0.21630 0.21938 0.22032 0.22306 0.22764 0.23304 0.23576 0.23857 0.24104 0.24330 0.24705 0.25175 0.25605 0.26170 0.26316 0.26555 0.27084 0.27479 0.27751 0.28133 0.28517 0.28824 0.29511 0.29770 0.29986 0.30503 0.30671 0.31119 0.31319 0.31893 0.32523 0.32626 0.32869 0.33511 0.34217 0.34567 0.34943 0.35326 0.35721 0.36114 0.36676 0.37169 0.37868 0.38384 0.38448 0.38970 0.40036 0.40281 0.40859 0.41558 0.42940 0.43988 0.46296 0.46434 0.47534 0.48288 0.48914 0.49403 0.49625 0.50746 0.52162 0.52921 0.53438 0.54641 0.55128 0.56263 0.56825 0.57127 0.58487 0.58821 0.59723 0.60458 0.60707 0.61671 0.62531 0.62938 0.63665 0.64182 0.64793 0.65912 0.66928 0.68002 0.68748 0.69014 0.69395 0.69887 0.70702 0.71105 0.71768 0.72126 0.72931 0.73504 0.74351 0.74708 0.76472 0.76628 0.77053 0.78944 0.80588 0.80984 0.81664 0.82066 0.82459 0.83363 0.84383 0.85149 0.85704 0.85981 0.86710 0.87424 0.88847 0.89002 0.89772 0.90799 0.91129 0.92352 0.92587 0.93065 0.94092 0.94339 0.95508 0.96261 0.96995 0.98114 0.99026 0.99930 1.00474 1.01326 1.03810 1.04280 1.05316 1.05746 1.06737 1.07691 1.07786 1.08228 1.09263 1.09563 1.11077 1.12397 1.13792 1.14335 1.16029 1.17407 1.19317 1.20959 1.21669 1.22993 1.23472 1.24086 1.25225 1.26478 1.28710 1.30704 1.32389 1.32617 1.34680 1.39991 1.40059 1.41845 1.43067 1.43473 1.44519 1.47002 1.48529 1.49915 1.51080 1.52093 1.53788 1.54202 1.54958 1.55346 1.55968 1.56065 1.57511 1.58671 1.59721 1.60022 1.61516 1.63428 1.63965 1.64866 1.65435 1.65992 1.66857 1.67554 1.68803 1.69630 1.70683 1.71143 1.71691 1.72972 1.74001 1.74274 1.74761 1.75423 1.76792 1.77877 1.78574 1.81263 1.81874 1.83319 1.84757 1.86296 1.87590 1.88686 1.89791 1.90393 1.91339 1.91927 1.92130 1.94879 1.95381 1.95701 1.96554 1.98403 1.98702 2.00377 2.02021 2.02400 2.04047 2.05927 2.06984 2.09031 2.10832 2.14671 2.16355 2.17747 2.19604 2.19960 2.22046 2.25532 2.27866 2.29864 2.31072 2.32507 2.36018 2.39138 2.41010 2.42756 2.45017 2.46378 2.47478 2.49172 2.50081 2.52057 2.52950 2.54271 2.54980 2.55470 2.57272 2.58338 2.59803 2.61502 2.64108 2.65465 2.67181 2.68245 2.71379 2.71709 2.73757 2.74101 2.75929 2.76205 2.76952 2.77784 2.78434 2.79639 2.80153 2.81320 2.82505 2.84337 2.85652 2.86703 2.87762 2.90510 2.91896 2.92823 2.93323 2.94540 2.96884 2.97361 2.98175 2.99160 3.02502 3.04592 3.07452 3.07716 3.12052 3.17577 3.18360 3.20267 3.22248 3.27900 3.31726 3.33712 3.36546 3.38652 3.40318 3.42088 3.45794 3.53144 3.54167 3.62245 3.64161 3.67446 3.77882 3.79507 3.80209 3.81141 3.82048 3.82765 3.85415 3.93140 3.93352 3.99670 4.01772 4.02330 4.03176 4.04641 4.07389 4.16285 4.20024 4.31972 4.58687 4.82709 4.86823 4.91993 5.04491 5.07658 5.08623 5.10874 5.13544 5.23604 5.42855 5.49071 5.65923 5.81699 7.14711 7.93766 7.97076 13.90697 13.96202 14.01839 17.34148 17.35650 17.35965 17.44138 17.47341 17.51054 23.60136 23.83680 23.89562 23.91264 23.92402 23.93376 23.94680 24.02852 24.08806 24.17286 35.43485 35.48713 35.68489 49.87788 49.90600 50.04803 163.27200 189.13199 189.16592 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 S S P O O O N N N C C C C C C C C C C H H H H H H H H H H H H 0.285504 -0.188658 -0.321059 -0.111884 -0.118693 -0.388855 0.201273 0.118164 -0.129419 1.706595 -0.530679 -0.252006 -0.958926 -0.450215 -0.211321 -0.166481 -0.187405 -0.368832 -0.420903 0.273555 0.261724 0.178783 0.179934 0.182204 0.182862 0.202488 0.199454 0.203169 0.209505 0.211443 0.208680 -0.00000 -6.1367 -0.2314 2.0970 6.4892 -111.0019 -131.6310 -140.9295 -22.6788 17.3168 -10.9692 16.8522 -3.7769 -13.0753 -22.6788 17.3168 -10.9692 -143.9964 -3.6153 7.5612 -8.6213 14.4486 45.7969 5.9897 4.4546 24.8331 -4.0350 -5460.8905 -1287.9138 -1170.7086 -371.4617 397.1209 -89.8307 -41.1104 126.8739 -17.8912 -1236.7811 -1128.4848 -424.5293 19.2259 -14.5078 -40.6402 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GUADARRAMA ALCAMI 2024-09-20T00:00:00.000 0 Wavefunction Azinphos-methyl CONF47 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1916.3174021 RMSD=4.020e-09 Dipole=2.5518941,0.0761612,0.0106662 Quadrupole=0.2769387,4.6125566,-4.8894953,16.3407738,13.1112895,13.5901253 PG=C01 [X(C10H12N3O3P1S2)] 0 -1.8727194851 -1.3822208096 0.5740773566 0 -3.9686859494 1.0998078055 -0.1960319309 0 -2.2568367623 0.2956777235 -0.6676778884 0 -2.0311593128 -0.1852960379 -2.1874612754 0 -0.9520719706 1.23478045 -0.6067313247 0 1.0043058661 -1.6030967525 2.203854935 0 0.8438501585 -1.220930782 -0.042032827 0 1.2330733091 -0.6287458881 -1.2179324373 0 2.1714131398 0.2109804265 -1.2253902812 0 2.4738173908 -0.0070940682 1.1935912389 0 -0.3198517275 -2.0771942007 -0.1740501816 0 1.411806306 -0.9975019813 1.2149562721 0 2.8101980005 0.5739504779 -0.0422036673 0 3.1374664781 0.3898775814 2.3613799249 0 3.8136491919 1.5521402707 -0.1095472016 0 4.1241356104 1.3592012336 2.2862274536 0 4.4608622051 1.9395071255 1.0508019039 0 -2.9717805931 -1.0843454653 -2.8372613025 0 -0.6014476435 1.9845681252 0.5880245588 0 -0.4754777691 -2.2711982872 -1.2312987157 0 -0.1606631591 -3.0107381325 0.3621578249 0 2.8672875517 -0.0626592988 3.3068918137 0 4.0619326323 1.9891759976 -1.0688517783 0 4.6405596792 1.6741796219 3.1849402992 0 5.2344664267 2.6967681616 1.0079089124 0 -3.0781276934 -2.0061815579 -2.2622723551 0 -2.5382308351 -1.3012861169 -3.8106581388 0 -3.9389995045 -0.5939253171 -2.9543741397 0 -1.3409835391 2.7655593067 0.7689758137 0 0.3710905415 2.4233207295 0.3784650012 0 -0.5304711092 1.3185883819 1.4499717971 Gaussian 16 20-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(C10H12N3O3PS2)] 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 0 0 0 0 0 0 0 305.22906099999983 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;7;8;9;4;5;6;3;1;2;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nS0S0P0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8727,-1.3822,.5741;-3.9687,1.0998,-.196;-2.2568,.2957,-.6677;-2.0312,-.1853,-2.1875;-.9521,1.2348,-.6067;1.0043,-1.6031,2.2039;.8438,-1.2209,-.042;1.2331,-.6287,-1.2179;2.1714,.211,-1.2254;2.4738,-.0071,1.1936;-.3199,-2.0772,-.1741;1.4118,-.9975,1.215;2.8102,.5739,-.0422;3.1375,.3899,2.3614;3.8136,1.5521,-.1095;4.1241,1.3592,2.2862;4.4609,1.9395,1.0508;-2.9718,-1.0843,-2.8373;-.6014,1.9846,.588;-.4755,-2.2712,-1.2313;-.1607,-3.0107,.3622;2.8673,-.0627,3.3069;4.0619,1.9892,-1.0689;4.6406,1.6742,3.1849;5.2345,2.6968,1.0079;-3.0781,-2.0062,-2.2623;-2.5382,-1.3013,-3.8107;-3.939,-.5939,-2.9544;-1.341,2.7656,.769;.3711,2.4233,.3785;-.5305,1.3186,1.45; 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 Azinphos-methyl CONF47 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 25 26 27 28 29 30 31 32 32 31 16 16 16 14 14 14 12 12 12 12 12 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 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 1 0 0 0 2 2 2 0 0 0 0 0 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 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 533 A 514 A 514 822 533 82 82 1967.0508878929 31 31 31 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 -0.0388412259 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.338654 0.000000 2.122462 1.949231 0.000000 3.013939 3.061257 1.609971 0.000000 3.015062 3.047434 1.608739 2.383223 0.000000 3.313946 6.147829 4.741951 5.523393 4.447511 0.000000 2.790225 5.345096 3.507961 3.733776 3.094307 2.283815 0.000000 3.664010 5.575884 3.651960 3.433926 2.936181 3.565154 1.372923 0.000000 4.704400 6.288912 4.464036 4.329461 3.344707 4.051264 2.283228 1.259237 0.000000 4.600778 6.682973 5.092650 5.635431 4.064496 2.393182 2.378436 2.782327 2.447545 0.000000 1.858516 4.838162 3.102596 3.249873 3.399425 2.762715 1.450799 2.366277 3.542239 3.736354 0.000000 3.368508 5.944686 4.321524 4.908170 3.726869 1.229114 1.397325 2.467159 2.827141 1.452319 2.468545 0.000000 5.112350 6.800989 5.113071 5.349516 3.861355 3.611864 2.662353 2.305675 1.392740 1.406397 4.104042 2.450594 0.000000 5.606848 7.585628 6.187291 6.909231 5.123268 2.923548 3.692123 4.180405 3.718896 1.400624 4.946504 2.493394 2.432735 0.000000 6.435263 7.795949 6.224227 6.441910 4.802084 4.816613 4.063765 3.555862 2.395987 2.434036 5.501096 3.744841 1.402963 2.813105 0.000000 6.812424 8.468923 7.111501 7.764472 5.844020 4.302945 4.778928 4.958761 4.178875 2.405030 6.132765 3.749454 2.786511 1.385190 2.423502 0.000000 7.167663 8.562533 7.126207 7.559595 5.704727 5.082062 4.925995 4.707622 3.662026 2.785317 6.363126 4.236710 2.405015 2.422879 1.383961 1.405851 0.000000 3.596373 3.569375 2.668839 1.454407 3.799057 6.441368 4.731912 4.528862 5.543324 6.860232 3.887309 5.970246 6.632765 8.156108 7.773901 9.086973 8.916552 0.000000 3.598832 3.568731 2.677583 3.802066 1.453465 4.249787 3.572266 3.668291 3.758037 3.713581 4.142218 3.652256 3.745178 4.434784 4.490733 5.060248 5.083618 5.173905 0.000000 2.449887 4.963664 3.174864 2.772252 3.592925 3.799526 2.063502 2.370016 3.628674 4.438986 1.086108 3.341902 4.506050 5.748220 5.854302 6.834415 6.877898 3.196758 4.630049 0.000000 2.372365 5.631092 4.048073 4.240570 4.426003 2.594312 2.091848 3.180106 4.282331 4.080888 1.088285 2.693148 4.673277 5.141861 6.069392 6.415443 6.807177 4.674361 5.019800 1.784694 0.000000 5.628249 7.768677 6.494787 7.361911 5.620258 2.657130 4.080587 4.844083 4.593550 2.150336 5.131585 2.714507 3.409541 1.082487 3.895540 2.154788 3.411465 8.537516 4.859578 6.053668 5.150836 0.000000 7.020372 8.126723 6.554062 6.565469 5.091455 5.741438 4.659957 3.857225 2.600105 3.409670 6.044507 4.599912 2.150281 3.896009 1.083010 3.414278 2.157439 7.876987 4.948977 6.226176 6.699048 4.978387 0.000000 7.653822 9.267146 8.019789 8.765397 6.771069 4.992536 5.762814 6.024925 5.262001 3.389237 7.068331 4.630720 3.869779 2.141722 3.398871 1.083324 2.158063 10.090793 5.858238 7.825792 7.277932 2.485151 4.304507 0.000000 8.206001 9.417949 8.043162 8.444288 6.558790 6.149259 5.977312 5.659025 4.533107 3.868660 7.418773 5.320078 3.389125 3.398682 2.139533 2.157781 1.083396 9.819605 5.894186 7.892921 7.880358 4.301546 2.487661 2.477474 0.000000 3.144394 3.835311 2.918185 2.101752 4.214827 6.064242 4.574712 4.644828 5.792116 6.838380 3.460318 5.767847 6.801336 8.108814 8.049377 9.158998 9.131336 1.091652 5.494017 2.811926 4.050724 8.375012 8.268470 10.138803 10.095100 0.000000 4.435692 4.569133 3.536637 2.034041 4.383227 6.986775 5.064333 4.625719 5.581336 7.199866 4.329914 6.399365 6.806133 8.553808 7.885851 9.414740 9.117228 1.087442 5.822059 3.442205 5.097788 9.022934 7.868087 10.455947 9.980874 1.784899 0.000000 4.164240 3.236984 2.974902 2.096423 4.216317 7.215402 5.634760 5.455894 6.401125 7.659909 4.798804 6.795389 7.442872 8.905138 8.532421 9.812887 9.644552 1.090752 5.507855 4.216422 5.578189 9.263436 8.616410 10.790937 10.520496 1.792923 1.787662 0.000000 4.186264 3.257420 3.000513 4.233723 2.094542 5.161823 4.617720 4.700519 4.779153 4.735041 5.038280 4.683736 4.763766 5.313768 5.367907 5.843580 5.867129 5.521432 1.090690 5.488089 5.909676 5.670043 5.759504 6.542695 6.580149 5.914021 6.240647 5.647934 0.000000 4.422114 4.573335 3.539390 4.377175 2.033224 4.465988 3.698769 3.550579 3.272302 3.315540 4.586645 3.672170 3.089721 3.964805 3.584456 4.342494 4.172810 5.815445 1.087313 5.034533 5.460039 4.581133 3.988173 5.163902 4.911558 6.204119 6.315505 6.228039 1.789085 0.000000 3.140572 3.818182 2.917383 4.212440 2.101142 3.385281 3.250230 3.744317 3.960371 3.293769 3.770033 3.031823 3.733784 3.891906 4.621475 4.729306 5.045620 5.487664 1.091568 4.480938 4.479192 4.111054 5.280562 5.465905 5.943846 5.596910 6.210400 5.888466 1.792878 1.783641 0.000000 C10H12N3O3PS2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 305.22906099999983 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;7;8;9;4;5;6;3;1;2;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nS0S0P0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.7851,-1.3943,-.8812;3.687,1.3206,-1.2798;2.3254,.5191,-.1383;2.6508,.3382,1.4281;.9602,1.3415,.0808;-1.4063,-2.1203,-1.401;-.5981,-1.2873,.5659;-.6696,-.4981,1.6871;-1.656,.2643,1.8646;-2.6727,-.4519,-.2434;.6462,-2.0236,.4458;-1.5554,-1.3565,-.4496;-2.6743,.3417,.9177;-3.7139,-.3397,-1.1735;-3.7205,1.2473,1.1492;-4.7408,.5598,-.9388;-4.7427,1.3527,.2221;3.8531,-.3507,1.8698;.1608,1.8133,-1.0376;1.149,-1.992,1.4079;.4455,-3.0537,.1579;-3.6997,-.9539,-2.0647;-3.7079,1.8505,2.0486;-5.5486,.6551,-1.6543;-5.5525,2.0521,.3917;3.8887,-1.3601,1.4557;3.7781,-.3959,2.9537;4.7384,.2142,1.5748;.7016,2.5881,-1.5824;-.7438,2.2219,-.5938;-.0929,.9853,-1.7021; 0.6044639 0.1876333 0.1825102 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= 514 RedAO= T EigKep= 1.25D-06 NBF= 514 NBsUse= 513 1.00D-06 EigRej= 8.14D-07 NBFU= 513 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= 530 530 530 530 530 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1916.31740207502 -1916.31740207502 0.000000000007 -1916.31740208 2 1.911574443733e+03 -8.457557029714e+03 2.662644036154e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7549169023 LenY= 7548884401 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 3.9658 312.63 0.0080 0.000 77 83 -0.12137 78 83 0.10063 79 83 0.66082 82 83 0.14221 -1916.17166104 2 Singlet-A 4.0533 305.88 0.0568 0.000 79 83 -0.10520 81 83 0.11987 82 83 0.67110 3 Singlet-A 4.1879 296.05 0.0797 0.000 81 83 0.68027 82 83 -0.10951 4 Singlet-A 4.4011 281.71 0.0126 0.000 78 83 -0.24644 79 84 0.22825 80 83 -0.22918 80 84 0.14445 82 84 0.53615 5 Singlet-A 4.4052 281.45 0.0832 0.000 77 83 -0.10699 78 83 -0.19841 78 84 0.14279 80 83 0.59475 80 84 0.13705 6 Singlet-A 4.4652 277.67 0.0132 0.000 77 83 0.10099 78 83 0.28630 79 84 0.41810 80 83 0.14796 80 84 -0.29475 81 84 0.29537 82 84 0.12022 7 Singlet-A 4.5891 270.17 0.0142 0.000 78 83 -0.14108 79 84 0.48303 81 84 -0.30621 82 84 -0.34343 8 Singlet-A 4.6883 264.45 0.0390 0.000 78 83 -0.30452 80 84 0.22542 81 84 0.52472 82 84 -0.22082 9 Singlet-A 4.7323 262.00 0.0083 0.000 75 83 -0.11032 76 83 -0.10428 77 83 0.56797 78 83 -0.21251 79 83 0.17431 80 84 -0.18588 81 84 -0.14978 10 Singlet-A 4.9220 251.90 0.0750 0.000 75 83 -0.10778 76 83 0.13797 77 83 0.27324 78 83 0.32936 80 84 0.49248 PT7948.400S 2024-09-20T05:41:45.000 -88.87337 -88.82185 -77.20177 -19.17238 -19.17077 -19.12431 -14.42243 -14.41953 -14.37779 -10.31023 -10.25799 -10.23723 -10.22779 -10.22699 -10.21346 -10.19835 -10.19699 -10.19623 -10.19581 -7.95996 -7.90973 -6.68411 -5.92369 -5.91991 -5.91393 -5.87407 -5.86647 -5.86624 -4.84611 -4.84601 -4.84415 -1.11516 -1.09364 -1.06400 -1.05021 -0.96197 -0.89071 -0.81537 -0.80815 -0.78711 -0.76393 -0.72168 -0.71328 -0.70346 -0.69764 -0.65948 -0.63007 -0.59255 -0.57806 -0.55249 -0.52804 -0.52473 -0.51395 -0.49867 -0.49222 -0.48040 -0.47128 -0.46584 -0.46210 -0.45258 -0.45048 -0.44648 -0.44266 -0.41989 -0.41125 -0.40228 -0.39284 -0.38443 -0.38165 -0.37023 -0.36818 -0.35172 -0.32842 -0.31463 -0.31269 -0.31105 -0.28693 -0.28219 -0.27710 -0.26703 -0.25948 -0.25514 -0.08617 -0.07093 -0.02238 -0.00898 -0.00793 0.00334 0.00726 0.01213 0.01778 0.02214 0.02572 0.02978 0.03523 0.03796 0.04368 0.04968 0.05277 0.05536 0.05867 0.06228 0.06460 0.06783 0.07402 0.08027 0.08239 0.08498 0.08543 0.09064 0.09394 0.09749 0.10038 0.10418 0.10825 0.11352 0.11705 0.12296 0.12680 0.13186 0.13548 0.13857 0.14016 0.14515 0.14851 0.14982 0.15254 0.15707 0.16094 0.16175 0.16550 0.17154 0.17286 0.17788 0.18332 0.18549 0.18865 0.19111 0.19430 0.19743 0.19982 0.20460 0.20919 0.21189 0.21630 0.21938 0.22032 0.22306 0.22764 0.23304 0.23576 0.23857 0.24104 0.24330 0.24705 0.25175 0.25605 0.26170 0.26316 0.26555 0.27084 0.27479 0.27751 0.28133 0.28517 0.28824 0.29511 0.29770 0.29986 0.30503 0.30671 0.31119 0.31319 0.31893 0.32523 0.32626 0.32869 0.33511 0.34217 0.34567 0.34943 0.35326 0.35721 0.36114 0.36676 0.37169 0.37868 0.38384 0.38448 0.38970 0.40036 0.40281 0.40859 0.41558 0.42940 0.43988 0.46296 0.46434 0.47534 0.48288 0.48914 0.49403 0.49625 0.50746 0.52162 0.52921 0.53438 0.54641 0.55128 0.56263 0.56825 0.57127 0.58487 0.58821 0.59723 0.60458 0.60707 0.61671 0.62531 0.62938 0.63665 0.64182 0.64793 0.65912 0.66928 0.68002 0.68748 0.69014 0.69395 0.69887 0.70702 0.71105 0.71768 0.72126 0.72931 0.73504 0.74351 0.74708 0.76472 0.76628 0.77053 0.78944 0.80588 0.80984 0.81664 0.82066 0.82459 0.83363 0.84383 0.85149 0.85704 0.85981 0.86710 0.87424 0.88847 0.89002 0.89772 0.90799 0.91129 0.92352 0.92587 0.93065 0.94092 0.94339 0.95508 0.96261 0.96995 0.98114 0.99026 0.99930 1.00474 1.01326 1.03810 1.04280 1.05316 1.05746 1.06737 1.07691 1.07786 1.08228 1.09263 1.09563 1.11077 1.12397 1.13792 1.14335 1.16029 1.17407 1.19317 1.20959 1.21669 1.22993 1.23472 1.24086 1.25225 1.26478 1.28710 1.30704 1.32389 1.32617 1.34680 1.39991 1.40059 1.41845 1.43067 1.43473 1.44519 1.47002 1.48529 1.49915 1.51080 1.52093 1.53788 1.54202 1.54958 1.55346 1.55968 1.56065 1.57511 1.58671 1.59721 1.60022 1.61516 1.63428 1.63965 1.64866 1.65435 1.65992 1.66857 1.67554 1.68803 1.69630 1.70683 1.71143 1.71691 1.72972 1.74001 1.74274 1.74761 1.75423 1.76792 1.77877 1.78574 1.81263 1.81874 1.83319 1.84757 1.86296 1.87590 1.88686 1.89791 1.90393 1.91339 1.91927 1.92130 1.94879 1.95381 1.95701 1.96554 1.98403 1.98702 2.00377 2.02021 2.02400 2.04047 2.05927 2.06984 2.09031 2.10832 2.14671 2.16355 2.17747 2.19604 2.19960 2.22046 2.25532 2.27866 2.29864 2.31072 2.32507 2.36018 2.39138 2.41010 2.42756 2.45017 2.46378 2.47478 2.49172 2.50081 2.52057 2.52950 2.54271 2.54980 2.55470 2.57272 2.58338 2.59803 2.61502 2.64108 2.65465 2.67181 2.68245 2.71379 2.71709 2.73757 2.74101 2.75929 2.76205 2.76952 2.77784 2.78434 2.79639 2.80153 2.81320 2.82505 2.84337 2.85652 2.86703 2.87762 2.90510 2.91896 2.92823 2.93323 2.94540 2.96884 2.97361 2.98175 2.99160 3.02502 3.04592 3.07452 3.07716 3.12052 3.17577 3.18360 3.20267 3.22248 3.27900 3.31726 3.33712 3.36546 3.38652 3.40318 3.42088 3.45794 3.53144 3.54167 3.62245 3.64161 3.67446 3.77882 3.79507 3.80209 3.81141 3.82048 3.82765 3.85415 3.93140 3.93352 3.99670 4.01772 4.02330 4.03176 4.04641 4.07389 4.16285 4.20024 4.31972 4.58687 4.82709 4.86823 4.91993 5.04491 5.07658 5.08623 5.10874 5.13544 5.23604 5.42855 5.49071 5.65923 5.81699 7.14711 7.93766 7.97076 13.90697 13.96202 14.01839 17.34148 17.35650 17.35965 17.44138 17.47341 17.51054 23.60136 23.83680 23.89562 23.91264 23.92402 23.93376 23.94680 24.02852 24.08806 24.17286 35.43485 35.48713 35.68489 49.87788 49.90600 50.04803 163.27200 189.13199 189.16592 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 S S P O O O N N N C C C C C C C C C C H H H H H H H H H H H H 0.285504 -0.188658 -0.321059 -0.111884 -0.118693 -0.388855 0.201273 0.118164 -0.129419 1.706595 -0.530679 -0.252006 -0.958926 -0.450215 -0.211321 -0.166481 -0.187405 -0.368832 -0.420903 0.273555 0.261724 0.178783 0.179934 0.182204 0.182862 0.202488 0.199454 0.203169 0.209505 0.211443 0.208680 -0.00000 -6.1367 -0.2314 2.0970 6.4892 -111.0019 -131.6310 -140.9295 -22.6788 17.3168 -10.9692 16.8522 -3.7769 -13.0753 -22.6788 17.3168 -10.9692 -143.9964 -3.6153 7.5612 -8.6213 14.4486 45.7969 5.9897 4.4546 24.8331 -4.0350 -5460.8905 -1287.9138 -1170.7086 -371.4617 397.1208 -89.8307 -41.1104 126.8739 -17.8912 -1236.7811 -1128.4848 -424.5293 19.2259 -14.5078 -40.6402 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GUADARRAMA ALCAMI 2024-09-20T00:00:00.000 0 Electronic spectrum Azinphos-methyl CONF47 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1916.3174021 RMSD=2.233e-09 PG=C01 [X(C10H12N3O3P1S2)] 0 -1.8727194851 -1.3822208096 0.5740773566 0 -3.9686859494 1.0998078055 -0.1960319309 0 -2.2568367623 0.2956777235 -0.6676778884 0 -2.0311593128 -0.1852960379 -2.1874612754 0 -0.9520719706 1.23478045 -0.6067313247 0 1.0043058661 -1.6030967525 2.203854935 0 0.8438501585 -1.220930782 -0.042032827 0 1.2330733091 -0.6287458881 -1.2179324373 0 2.1714131398 0.2109804265 -1.2253902812 0 2.4738173908 -0.0070940682 1.1935912389 0 -0.3198517275 -2.0771942007 -0.1740501816 0 1.411806306 -0.9975019813 1.2149562721 0 2.8101980005 0.5739504779 -0.0422036673 0 3.1374664781 0.3898775814 2.3613799249 0 3.8136491919 1.5521402707 -0.1095472016 0 4.1241356104 1.3592012336 2.2862274536 0 4.4608622051 1.9395071255 1.0508019039 0 -2.9717805931 -1.0843454653 -2.8372613025 0 -0.6014476435 1.9845681252 0.5880245588 0 -0.4754777691 -2.2711982872 -1.2312987157 0 -0.1606631591 -3.0107381325 0.3621578249 0 2.8672875517 -0.0626592988 3.3068918137 0 4.0619326323 1.9891759976 -1.0688517783 0 4.6405596792 1.6741796219 3.1849402992 0 5.2344664267 2.6967681616 1.0079089124 0 -3.0781276934 -2.0061815579 -2.2622723551 0 -2.5382308351 -1.3012861169 -3.8106581388 0 -3.9389995045 -0.5939253171 -2.9543741397 0 -1.3409835391 2.7655593067 0.7689758137 0 0.3710905415 2.4233207295 0.3784650012 0 -0.5304711092 1.3185883819 1.4499717971 Gaussian 16 20-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(C10H12N3O3PS2)] 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 0 0 0 0 0 0 0 305.22906099999983 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;7;8;9;4;5;6;3;1;2;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nS0S0P0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8727,-1.3822,.5741;-3.9687,1.0998,-.196;-2.2568,.2957,-.6677;-2.0312,-.1853,-2.1875;-.9521,1.2348,-.6067;1.0043,-1.6031,2.2039;.8438,-1.2209,-.042;1.2331,-.6287,-1.2179;2.1714,.211,-1.2254;2.4738,-.0071,1.1936;-.3199,-2.0772,-.1741;1.4118,-.9975,1.215;2.8102,.5739,-.0422;3.1375,.3899,2.3614;3.8136,1.5521,-.1095;4.1241,1.3592,2.2862;4.4609,1.9395,1.0508;-2.9718,-1.0843,-2.8373;-.6014,1.9846,.588;-.4755,-2.2712,-1.2313;-.1607,-3.0107,.3622;2.8673,-.0627,3.3069;4.0619,1.9892,-1.0689;4.6406,1.6742,3.1849;5.2345,2.6968,1.0079;-3.0781,-2.0062,-2.2623;-2.5382,-1.3013,-3.8107;-3.939,-.5939,-2.9544;-1.341,2.7656,.769;.3711,2.4233,.3785;-.5305,1.3186,1.45; 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 Azinphos-methyl CONF47 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 25 26 27 28 29 30 31 32 32 31 16 16 16 14 14 14 12 12 12 12 12 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 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 1 0 0 0 2 2 2 0 0 0 0 0 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 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 987 A 873 A 873 1276 987 82 82 1967.0508878929 31 31 31 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 -0.0388412259 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.338654 0.000000 2.122462 1.949231 0.000000 3.013939 3.061257 1.609971 0.000000 3.015062 3.047434 1.608739 2.383223 0.000000 3.313946 6.147829 4.741951 5.523393 4.447511 0.000000 2.790225 5.345096 3.507961 3.733776 3.094307 2.283815 0.000000 3.664010 5.575884 3.651960 3.433926 2.936181 3.565154 1.372923 0.000000 4.704400 6.288912 4.464036 4.329461 3.344707 4.051264 2.283228 1.259237 0.000000 4.600778 6.682973 5.092650 5.635431 4.064496 2.393182 2.378436 2.782327 2.447545 0.000000 1.858516 4.838162 3.102596 3.249873 3.399425 2.762715 1.450799 2.366277 3.542239 3.736354 0.000000 3.368508 5.944686 4.321524 4.908170 3.726869 1.229114 1.397325 2.467159 2.827141 1.452319 2.468545 0.000000 5.112350 6.800989 5.113071 5.349516 3.861355 3.611864 2.662353 2.305675 1.392740 1.406397 4.104042 2.450594 0.000000 5.606848 7.585628 6.187291 6.909231 5.123268 2.923548 3.692123 4.180405 3.718896 1.400624 4.946504 2.493394 2.432735 0.000000 6.435263 7.795949 6.224227 6.441910 4.802084 4.816613 4.063765 3.555862 2.395987 2.434036 5.501096 3.744841 1.402963 2.813105 0.000000 6.812424 8.468923 7.111501 7.764472 5.844020 4.302945 4.778928 4.958761 4.178875 2.405030 6.132765 3.749454 2.786511 1.385190 2.423502 0.000000 7.167663 8.562533 7.126207 7.559595 5.704727 5.082062 4.925995 4.707622 3.662026 2.785317 6.363126 4.236710 2.405015 2.422879 1.383961 1.405851 0.000000 3.596373 3.569375 2.668839 1.454407 3.799057 6.441368 4.731912 4.528862 5.543324 6.860232 3.887309 5.970246 6.632765 8.156108 7.773901 9.086973 8.916552 0.000000 3.598832 3.568731 2.677583 3.802066 1.453465 4.249787 3.572266 3.668291 3.758037 3.713581 4.142218 3.652256 3.745178 4.434784 4.490733 5.060248 5.083618 5.173905 0.000000 2.449887 4.963664 3.174864 2.772252 3.592925 3.799526 2.063502 2.370016 3.628674 4.438986 1.086108 3.341902 4.506050 5.748220 5.854302 6.834415 6.877898 3.196758 4.630049 0.000000 2.372365 5.631092 4.048073 4.240570 4.426003 2.594312 2.091848 3.180106 4.282331 4.080888 1.088285 2.693148 4.673277 5.141861 6.069392 6.415443 6.807177 4.674361 5.019800 1.784694 0.000000 5.628249 7.768677 6.494787 7.361911 5.620258 2.657130 4.080587 4.844083 4.593550 2.150336 5.131585 2.714507 3.409541 1.082487 3.895540 2.154788 3.411465 8.537516 4.859578 6.053668 5.150836 0.000000 7.020372 8.126723 6.554062 6.565469 5.091455 5.741438 4.659957 3.857225 2.600105 3.409670 6.044507 4.599912 2.150281 3.896009 1.083010 3.414278 2.157439 7.876987 4.948977 6.226176 6.699048 4.978387 0.000000 7.653822 9.267146 8.019789 8.765397 6.771069 4.992536 5.762814 6.024925 5.262001 3.389237 7.068331 4.630720 3.869779 2.141722 3.398871 1.083324 2.158063 10.090793 5.858238 7.825792 7.277932 2.485151 4.304507 0.000000 8.206001 9.417949 8.043162 8.444288 6.558790 6.149259 5.977312 5.659025 4.533107 3.868660 7.418773 5.320078 3.389125 3.398682 2.139533 2.157781 1.083396 9.819605 5.894186 7.892921 7.880358 4.301546 2.487661 2.477474 0.000000 3.144394 3.835311 2.918185 2.101752 4.214827 6.064242 4.574712 4.644828 5.792116 6.838380 3.460318 5.767847 6.801336 8.108814 8.049377 9.158998 9.131336 1.091652 5.494017 2.811926 4.050724 8.375012 8.268470 10.138803 10.095100 0.000000 4.435692 4.569133 3.536637 2.034041 4.383227 6.986775 5.064333 4.625719 5.581336 7.199866 4.329914 6.399365 6.806133 8.553808 7.885851 9.414740 9.117228 1.087442 5.822059 3.442205 5.097788 9.022934 7.868087 10.455947 9.980874 1.784899 0.000000 4.164240 3.236984 2.974902 2.096423 4.216317 7.215402 5.634760 5.455894 6.401125 7.659909 4.798804 6.795389 7.442872 8.905138 8.532421 9.812887 9.644552 1.090752 5.507855 4.216422 5.578189 9.263436 8.616410 10.790937 10.520496 1.792923 1.787662 0.000000 4.186264 3.257420 3.000513 4.233723 2.094542 5.161823 4.617720 4.700519 4.779153 4.735041 5.038280 4.683736 4.763766 5.313768 5.367907 5.843580 5.867129 5.521432 1.090690 5.488089 5.909676 5.670043 5.759504 6.542695 6.580149 5.914021 6.240647 5.647934 0.000000 4.422114 4.573335 3.539390 4.377175 2.033224 4.465988 3.698769 3.550579 3.272302 3.315540 4.586645 3.672170 3.089721 3.964805 3.584456 4.342494 4.172810 5.815445 1.087313 5.034533 5.460039 4.581133 3.988173 5.163902 4.911558 6.204119 6.315505 6.228039 1.789085 0.000000 3.140572 3.818182 2.917383 4.212440 2.101142 3.385281 3.250230 3.744317 3.960371 3.293769 3.770033 3.031823 3.733784 3.891906 4.621475 4.729306 5.045620 5.487664 1.091568 4.480938 4.479192 4.111054 5.280562 5.465905 5.943846 5.596910 6.210400 5.888466 1.792878 1.783641 0.000000 C10H12N3O3PS2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 305.22906099999983 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;7;8;9;4;5;6;3;1;2;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nS0S0P0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.7851,-1.3943,-.8812;3.687,1.3206,-1.2798;2.3254,.5191,-.1383;2.6508,.3382,1.4281;.9602,1.3415,.0808;-1.4063,-2.1203,-1.401;-.5981,-1.2873,.5659;-.6696,-.4981,1.6871;-1.656,.2643,1.8646;-2.6727,-.4519,-.2434;.6462,-2.0236,.4458;-1.5554,-1.3565,-.4496;-2.6743,.3417,.9177;-3.7139,-.3397,-1.1735;-3.7205,1.2473,1.1492;-4.7408,.5598,-.9388;-4.7427,1.3527,.2221;3.8531,-.3507,1.8698;.1608,1.8133,-1.0376;1.149,-1.992,1.4079;.4455,-3.0537,.1579;-3.6997,-.9539,-2.0647;-3.7079,1.8505,2.0486;-5.5486,.6551,-1.6543;-5.5525,2.0521,.3917;3.8887,-1.3601,1.4557;3.7781,-.3959,2.9537;4.7384,.2142,1.5748;.7016,2.5881,-1.5824;-.7438,2.2219,-.5938;-.0929,.9853,-1.7021; 0.6044639 0.1876333 0.1825102 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= 873 RedAO= T EigKep= 1.63D-06 NBF= 873 NBsUse= 870 1.00D-06 EigRej= 9.78D-07 NBFU= 870 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= 975 975 975 975 975 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1916.32093879096 -1916.40986130869 -0.088922517727 -1916.40612244605 0.003738862640 -1916.41246819635 -0.006345750302 -1916.41255943793 -0.000091241582 -1916.41257735234 -0.000017914412 -1916.41257975079 -0.000002398451 -1916.41257986178 -0.000000110987 -1916.41257988360 -0.000000021823 -1916.41257988502 -0.000000001416 -1916.41257988542 -0.000000000397 -1916.41257988544 -0.000000000021 -1916.41257989 12 1.911175328926e+03 -8.457955498402e+03 2.663346441838e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7547782079 LenY= 7546806923 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. PT8571.900S 2024-09-20T05:59:42.000 -88.87024 -88.81829 -77.18771 -19.16979 -19.16805 -19.12224 -14.42040 -14.41714 -14.37528 -10.30619 -10.25414 -10.23466 -10.22453 -10.22375 -10.21092 -10.19634 -10.19517 -10.19419 -10.19394 -7.95584 -7.90563 -6.66625 -5.91915 -5.91573 -5.91075 -5.86897 -5.86297 -5.86282 -4.82864 -4.82851 -4.82657 -1.11009 -1.08522 -1.05928 -1.04339 -0.95775 -0.88772 -0.80969 -0.80513 -0.78246 -0.75775 -0.71568 -0.71007 -0.69845 -0.69417 -0.65579 -0.62753 -0.58987 -0.57357 -0.54983 -0.52535 -0.51988 -0.51078 -0.49544 -0.48961 -0.47755 -0.46881 -0.46376 -0.45993 -0.45028 -0.44790 -0.44402 -0.43997 -0.41797 -0.40928 -0.39993 -0.38931 -0.38279 -0.37960 -0.36836 -0.36522 -0.34943 -0.32684 -0.31235 -0.31063 -0.30939 -0.28525 -0.28092 -0.27560 -0.26572 -0.25802 -0.25391 -0.08503 -0.07023 -0.01861 -0.00989 -0.00762 0.00240 0.00690 0.01120 0.01791 0.02057 0.02502 0.02860 0.03406 0.03737 0.04316 0.04795 0.05144 0.05350 0.05642 0.06074 0.06324 0.06637 0.07253 0.07928 0.08010 0.08147 0.08530 0.08800 0.09169 0.09719 0.09884 0.10214 0.10658 0.11232 0.11528 0.12137 0.12437 0.12953 0.13184 0.13459 0.13713 0.14036 0.14380 0.14737 0.14872 0.15345 0.15632 0.15828 0.16162 0.16732 0.16907 0.17196 0.17712 0.17999 0.18210 0.18458 0.18946 0.19237 0.19584 0.19791 0.20231 0.20455 0.20572 0.21018 0.21379 0.21648 0.22013 0.22160 0.22639 0.22770 0.23063 0.23493 0.23700 0.24225 0.24315 0.24561 0.24793 0.25049 0.25284 0.25892 0.26398 0.26564 0.27229 0.27730 0.27819 0.27944 0.28103 0.28822 0.29144 0.29427 0.29652 0.30037 0.30296 0.30729 0.30874 0.31326 0.31461 0.31881 0.32187 0.32739 0.32949 0.33084 0.33547 0.34166 0.34308 0.34642 0.34911 0.35215 0.36106 0.36398 0.36606 0.37573 0.37751 0.37950 0.38546 0.38954 0.39641 0.40048 0.40605 0.41068 0.41279 0.42382 0.42710 0.43458 0.43598 0.44249 0.44491 0.45519 0.45704 0.46224 0.46798 0.47086 0.47845 0.48278 0.48730 0.48864 0.49160 0.49962 0.50143 0.50615 0.50950 0.51604 0.52208 0.52825 0.53766 0.53998 0.54164 0.54963 0.55261 0.55491 0.56003 0.56508 0.56815 0.56959 0.57549 0.57897 0.58045 0.58652 0.59051 0.59341 0.59567 0.60587 0.61026 0.61476 0.62196 0.62535 0.63105 0.63548 0.63960 0.65304 0.65389 0.65560 0.65814 0.66499 0.67343 0.68197 0.68265 0.68811 0.69476 0.69820 0.70233 0.70968 0.71183 0.71508 0.71901 0.72546 0.73120 0.73670 0.74735 0.75083 0.75488 0.75733 0.76001 0.76924 0.78247 0.78571 0.79644 0.79844 0.80060 0.80627 0.81202 0.82524 0.83157 0.83779 0.84584 0.85284 0.86146 0.86674 0.87621 0.88635 0.89036 0.89188 0.89519 0.89623 0.90787 0.91101 0.91280 0.92635 0.93125 0.93881 0.94839 0.94968 0.95511 0.96165 0.96796 0.97838 0.98681 0.99121 0.99456 0.99737 1.00692 1.01714 1.02079 1.02681 1.02876 1.03490 1.04213 1.04339 1.05210 1.05868 1.06271 1.07425 1.07771 1.08584 1.08839 1.09523 1.09874 1.10140 1.10508 1.10776 1.11177 1.11787 1.12282 1.12979 1.13752 1.14022 1.14242 1.14955 1.15235 1.16365 1.16409 1.16735 1.17183 1.17876 1.18321 1.19230 1.20023 1.20404 1.20623 1.21267 1.21816 1.22129 1.22656 1.23252 1.24137 1.24618 1.24915 1.25193 1.25672 1.26545 1.27304 1.27620 1.28039 1.28438 1.28711 1.28849 1.30487 1.30695 1.31360 1.31667 1.32570 1.32871 1.33499 1.33727 1.34770 1.35173 1.35962 1.36356 1.37208 1.38200 1.38458 1.38861 1.39961 1.40316 1.41592 1.42169 1.43122 1.43463 1.44467 1.45213 1.45603 1.45766 1.46580 1.47209 1.47760 1.48762 1.49426 1.49987 1.50478 1.50657 1.51510 1.52066 1.52559 1.53511 1.54404 1.56445 1.56880 1.57950 1.59181 1.59529 1.61627 1.62086 1.63356 1.64462 1.65726 1.66199 1.67439 1.68466 1.69672 1.69899 1.70632 1.71396 1.71845 1.72738 1.73837 1.74921 1.76476 1.77773 1.78754 1.79747 1.80139 1.80736 1.81833 1.83297 1.85314 1.85963 1.86769 1.88060 1.88739 1.89188 1.90791 1.91943 1.92453 1.93335 1.93540 1.94450 1.94624 1.95635 1.96899 1.97595 1.99067 1.99854 2.00900 2.01141 2.01198 2.01825 2.03616 2.03828 2.04861 2.06117 2.06615 2.07747 2.08469 2.09124 2.09743 2.09945 2.11267 2.11945 2.12369 2.13689 2.15126 2.16183 2.16692 2.17660 2.19476 2.20028 2.21110 2.21716 2.23226 2.23569 2.26447 2.27432 2.28968 2.30421 2.31283 2.32388 2.32701 2.33273 2.34401 2.36338 2.37516 2.38175 2.38842 2.42181 2.42722 2.44003 2.44961 2.46635 2.48302 2.48814 2.49858 2.50987 2.51247 2.53119 2.56360 2.57057 2.59849 2.63215 2.63731 2.64787 2.66737 2.70073 2.71224 2.72214 2.74822 2.75566 2.77082 2.77406 2.79340 2.79728 2.80399 2.80635 2.81910 2.82212 2.83081 2.83511 2.85014 2.87022 2.87700 2.88468 2.89789 2.90335 2.90446 2.91821 2.92984 2.93638 2.94638 2.94952 2.96622 2.97511 2.98131 2.99420 3.00908 3.01469 3.03569 3.04472 3.05836 3.07298 3.08709 3.10508 3.11229 3.12673 3.13119 3.14254 3.15016 3.15726 3.18712 3.19714 3.20036 3.20582 3.22400 3.25295 3.26403 3.28967 3.29637 3.30765 3.31554 3.32443 3.33067 3.34006 3.36171 3.36666 3.37399 3.38795 3.38940 3.39981 3.40643 3.42353 3.43440 3.44438 3.46540 3.48018 3.48708 3.50187 3.50559 3.51856 3.53379 3.53759 3.55549 3.56280 3.57406 3.58579 3.58968 3.60190 3.61233 3.62053 3.63140 3.63920 3.64329 3.65304 3.66492 3.67449 3.69102 3.69733 3.71079 3.72962 3.74263 3.75705 3.76602 3.77437 3.77633 3.78094 3.78993 3.80574 3.80966 3.81738 3.85465 3.86127 3.88274 3.89366 3.90597 3.92989 3.95788 4.00419 4.02551 4.04781 4.06398 4.09273 4.10752 4.12506 4.13973 4.16876 4.17500 4.19053 4.20090 4.21458 4.22036 4.22480 4.23936 4.25169 4.26403 4.26549 4.26684 4.27716 4.28534 4.29446 4.29815 4.31120 4.32275 4.33380 4.34134 4.35129 4.36117 4.36743 4.38105 4.40180 4.40770 4.41144 4.42402 4.42934 4.43941 4.44504 4.45546 4.46339 4.47490 4.47960 4.48645 4.50355 4.51436 4.53020 4.56856 4.57210 4.59172 4.59206 4.61100 4.61805 4.63737 4.67804 4.68485 4.69110 4.71197 4.73269 4.74432 4.74650 4.78009 4.78830 4.80321 4.80958 4.81700 4.82390 4.84752 4.85428 4.86086 4.91290 4.94024 4.95423 4.97776 4.99133 5.01188 5.04502 5.07084 5.08105 5.09582 5.11005 5.13170 5.15631 5.16349 5.20901 5.24735 5.25742 5.26847 5.28111 5.29426 5.33791 5.36996 5.38499 5.41087 5.43266 5.43820 5.48594 5.50349 5.53886 5.55449 5.57065 5.57742 5.59421 5.60558 5.61165 5.65487 5.66231 5.69018 5.69958 5.75284 5.77082 5.77866 5.81996 5.83340 5.84171 5.85886 5.88319 5.89140 5.91313 5.95976 6.00319 6.02897 6.06657 6.16827 6.21482 6.25714 6.29631 6.30700 6.37199 6.42862 6.56371 6.84885 6.88916 7.07588 7.10269 7.11023 7.11854 7.15518 7.18757 7.24512 7.26461 7.27258 7.28925 7.29557 7.33388 7.34028 7.35142 7.35711 7.36682 7.37728 7.40418 7.42820 7.43695 7.46045 7.50742 7.56323 7.59249 7.61903 7.63700 7.70438 7.71156 7.84384 7.87816 7.90893 7.92563 7.93538 7.94520 7.95161 7.95764 7.95938 8.01283 8.01718 8.03321 8.05289 8.06997 8.11541 8.16176 8.18869 8.19245 8.27295 8.28985 8.35722 8.37725 8.47433 8.49744 8.72019 9.37770 10.12382 10.16887 10.21649 10.38854 10.42772 10.52259 10.62754 10.65557 10.91775 10.95299 11.00811 11.13538 11.24104 11.48274 12.04443 14.20419 14.25518 14.30092 14.38961 14.39498 14.40045 14.42410 14.43564 14.45904 14.46636 14.50204 14.66475 14.70984 14.76619 14.83960 14.84649 14.94955 15.08739 17.45664 17.47841 17.55132 17.76650 17.80141 17.93883 24.09369 24.26373 24.28278 24.29563 24.91491 24.99759 25.17956 25.38110 25.42602 25.78309 35.93093 36.04583 36.51540 50.12117 50.15300 50.45125 164.05832 189.33084 189.37315 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 S S P O O O N N N C C C C C C C C C C H H H H H H H H H H H H -0.534432 -0.654679 1.149662 -0.534058 -0.443408 -0.871718 0.073100 -0.269691 -0.871003 0.632818 0.041434 0.912804 0.288198 -0.119154 -0.143881 -0.380883 -0.085907 -0.144325 -0.239556 0.211577 0.193402 0.175825 0.172346 0.164561 0.163661 0.186143 0.171797 0.181232 0.180112 0.192409 0.201613 -0.00000 -6.1290 -0.1795 2.3108 6.5526 -111.3524 -130.8646 -139.7209 -22.4116 16.9702 -10.4254 15.9602 -3.5520 -12.4083 -22.4116 16.9702 -10.4254 -143.0019 -3.6266 8.5219 -7.5237 14.1844 44.9776 7.2602 4.5957 25.0025 -3.1190 -5463.3730 -1283.0669 -1165.4169 -364.3884 384.3396 -87.5413 -39.5474 124.1267 -16.1676 -1233.1868 -1127.0383 -422.9470 20.4535 -14.2899 -39.0216 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GUADARRAMA ALCAMI 2024-09-20T00:00:00.000 0 Single Point Azinphos-methyl CONF47 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1916.4125799 RMSD=4.346e-09 Dipole=2.5756881,0.0816157,-0.072417 Quadrupole=-0.0870491,4.5832617,-4.4962126,16.1485533,12.6048786,13.1555737 PG=C01 [X(C10H12N3O3P1S2)] 0 -1.8727194851 -1.3822208096 0.5740773566 0 -3.9686859494 1.0998078055 -0.1960319309 0 -2.2568367623 0.2956777235 -0.6676778884 0 -2.0311593128 -0.1852960379 -2.1874612754 0 -0.9520719706 1.23478045 -0.6067313247 0 1.0043058661 -1.6030967525 2.203854935 0 0.8438501585 -1.220930782 -0.042032827 0 1.2330733091 -0.6287458881 -1.2179324373 0 2.1714131398 0.2109804265 -1.2253902812 0 2.4738173908 -0.0070940682 1.1935912389 0 -0.3198517275 -2.0771942007 -0.1740501816 0 1.411806306 -0.9975019813 1.2149562721 0 2.8101980005 0.5739504779 -0.0422036673 0 3.1374664781 0.3898775814 2.3613799249 0 3.8136491919 1.5521402707 -0.1095472016 0 4.1241356104 1.3592012336 2.2862274536 0 4.4608622051 1.9395071255 1.0508019039 0 -2.9717805931 -1.0843454653 -2.8372613025 0 -0.6014476435 1.9845681252 0.5880245588 0 -0.4754777691 -2.2711982872 -1.2312987157 0 -0.1606631591 -3.0107381325 0.3621578249 0 2.8672875517 -0.0626592988 3.3068918137 0 4.0619326323 1.9891759976 -1.0688517783 0 4.6405596792 1.6741796219 3.1849402992 0 5.2344664267 2.6967681616 1.0079089124 0 -3.0781276934 -2.0061815579 -2.2622723551 0 -2.5382308351 -1.3012861169 -3.8106581388 0 -3.9389995045 -0.5939253171 -2.9543741397 0 -1.3409835391 2.7655593067 0.7689758137 0 0.3710905415 2.4233207295 0.3784650012 0 -0.5304711092 1.3185883819 1.4499717971