Gaussian 16 GINC-HAMILTON31 ALCAMI Optimization Fenthion CONF31 water EM64L-G16RevC.01 19-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 31 31 73 73 466 (5D, 7F) 6-311+G(d,p) 87 87 C1[X(C10H15O3PS2)] C1[X(C10H15O3PS2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 263.2089609999999 0 1 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;4;5;6;3;1;2;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nS0S0P0O0O0O0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.4829,-.3166,-.1945;2.0606,.16,-2.0664;2.4337,-.0568,-.2022;1.2897,.4857,.8143;2.6971,-1.5724,.1898;3.7037,.6871,.4069;-2.1438,1.0317,-.3422;-.0533,.2534,.5698;-2.7596,-.142,.1267;-.7868,1.2097,-.1125;-.6509,-.9025,1.0315;-2.0084,-1.0923,.8112;-2.9247,2.0748,-1.0803;-4.8969,-1.8935,.5659;3.1135,-1.9771,1.5049;3.8596,2.1055,.2745;-.2987,2.1087,-.4678;-.0792,-1.6478,1.5699;-2.4644,-1.9984,1.1844;-3.3822,1.6704,-1.986;-3.7332,2.4802,-.4679;-2.2859,2.9053,-1.3759;-4.3539,-2.722,.1143;-5.96,-2.0433,.3844;-4.7321,-1.8841,1.6419;2.9554,-3.0506,1.5603;2.5278,-1.4928,2.2855;4.1704,-1.7621,1.6527;4.875,2.34,.5815;3.157,2.634,.9179;3.7172,2.4218,-.7592; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6490574/Gau-1237582.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6490574/" 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 Fenthion CONF31 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 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 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 1 1 2 3 3 3 4 5 6 7 7 7 8 8 9 10 11 11 12 13 13 13 14 14 14 15 15 15 16 16 16 9 14 3 4 5 6 8 15 16 9 10 13 10 11 12 17 12 18 19 20 21 22 23 24 25 26 27 28 29 30 31 1.7617 1.7989 1.9135 1.6236 1.5875 1.5929 1.3847 1.4376 1.4331 1.406 1.3877 1.4975 1.385 1.3807 1.3914 1.0829 1.3883 1.0827 1.0808 1.0923 1.0923 1.0887 1.0887 1.0889 1.0887 1.0865 1.0895 1.0886 1.0864 1.0894 1.0904 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 2 2 2 4 4 5 3 3 3 9 9 10 4 4 10 1 1 7 7 7 8 8 8 12 9 9 11 7 7 7 20 20 21 1 1 1 23 23 24 5 5 5 26 26 27 6 6 6 29 29 30 1 3 3 3 3 3 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 14 4 5 6 5 6 6 8 15 16 10 13 13 10 11 11 7 12 12 8 17 17 12 18 18 11 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 103.5859 115.7648 112.4006 118.3599 106.3442 99.5751 102.6597 121.1138 122.8654 120.9103 118.6954 121.1593 120.1449 118.9993 120.0831 120.8991 116.7695 123.3753 119.8547 120.7228 119.5327 119.744 118.989 120.929 120.0767 120.8363 120.9784 118.1852 111.671 111.6047 111.0483 106.9907 107.639 107.6657 112.1489 105.9491 112.0507 108.2509 109.9407 108.2833 106.4213 112.0025 110.4754 108.9299 109.2351 109.6848 106.8175 110.8214 111.1301 109.3411 109.1059 109.5613 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 9 9 9 2 5 6 2 4 6 2 4 5 3 3 3 3 3 3 3 3 10 10 13 13 9 9 13 13 9 9 9 10 10 10 4 4 11 11 4 4 10 10 1 1 7 7 8 8 18 18 1 1 1 1 1 3 3 3 3 3 3 3 3 3 4 4 5 5 5 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 9 9 14 14 14 4 4 4 5 5 5 6 6 6 8 8 15 15 15 16 16 16 9 9 9 9 10 10 10 10 13 13 13 13 13 13 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 7 12 23 24 25 8 8 8 15 15 15 16 16 16 10 11 26 27 28 29 30 31 1 12 1 12 8 17 8 17 20 21 22 20 21 22 7 17 7 17 12 18 12 18 11 19 11 19 9 19 9 19 -179.1079 0.6536 -61.7995 -179.7038 62.4057 42.6932 -82.9342 170.7408 174.3661 -57.9843 46.111 55.7491 -70.55 -179.8421 -93.4414 88.1092 165.0336 46.0956 -76.4987 -168.7308 72.2499 -49.8232 -179.9199 0.3097 -0.1271 -179.8975 -0.2634 179.9936 179.9417 0.1986 -59.2116 60.4954 -179.3635 120.5782 -119.7147 0.4263 -178.0775 1.665 0.3589 -179.8986 177.9315 -1.2299 -0.488 -179.6494 179.7922 -0.103 -0.4534 179.6515 0.5372 -179.5648 179.706 -0.396 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 482 A 466 A 738 482 1540.1277567608 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= 466 RedAO= T EigKep= 1.43D-06 NBF= 466 NBsUse= 465 1.00D-06 EigRej= 5.94D-07 NBFU= 465 Berny optimization. local minimum Step number 23 out of a maximum of 145 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00170 0.00310 0.00577 0.00630 0.00803 0.01361 0.01584 0.01747 0.01942 0.02138 0.02252 0.02264 0.02282 0.02300 0.02328 0.02751 0.03102 0.04154 0.07226 0.07248 0.09588 0.10253 0.10269 0.10457 0.10730 0.10777 0.13039 0.13492 0.13798 0.14944 0.15678 0.15919 0.15948 0.15990 0.15999 0.16003 0.16009 0.16010 0.16057 0.16087 0.16144 0.16197 0.16312 0.16875 0.19593 0.21431 0.21870 0.22505 0.23753 0.24455 0.24889 0.24986 0.25117 0.25712 0.27558 0.28304 0.29023 0.32732 0.33781 0.34556 0.34624 0.34836 0.34892 0.34940 0.34958 0.34978 0.35004 0.35065 0.35238 0.35239 0.35578 0.35739 0.35784 0.36394 0.39917 0.41098 0.43227 0.44875 0.45919 0.47122 0.47742 0.48209 0.48351 0.49514 0.51610 0.53337 0.54193 -3.58597630e-09 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 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 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 3.37902 3.44430 3.66887 3.08162 3.01953 3.02648 2.65381 2.76188 2.75164 2.67376 2.63669 2.84542 2.62304 2.61883 2.64489 2.04795 2.63404 2.04619 2.04293 2.06955 2.06960 2.06123 2.06078 2.06168 2.06090 2.05488 2.06035 2.05981 2.05497 2.06123 2.06191 1.80836 2.02028 1.96759 2.07219 1.85587 1.73511 1.78036 2.14880 2.12522 2.12075 2.06775 2.12248 2.09295 2.05478 2.10922 2.11863 2.04706 2.14301 2.09312 2.10550 2.09814 2.07954 2.07169 2.10499 2.10650 2.10965 2.11075 2.06278 1.94285 1.94201 1.93446 1.86858 1.88639 1.88689 1.94494 1.83614 1.94291 1.90376 1.92908 1.90412 1.84052 1.91963 1.91510 1.92476 1.92855 1.93320 1.84341 1.91850 1.92032 1.92554 1.92316 1.93109 -3.11985 0.02201 -1.09082 3.13164 1.07153 0.74760 -1.45240 2.98833 -3.06299 -0.83145 0.97821 1.02926 -1.17648 -3.08009 -2.00331 1.17381 3.02485 0.94973 -1.18107 -3.13174 1.07433 -1.05651 -3.13857 0.00277 -0.00009 3.14124 -0.00703 3.13693 3.13763 -0.00160 -1.04419 1.03855 3.13881 2.09424 -2.10621 -0.00595 -3.09847 0.04078 0.00739 -3.13654 3.10156 -0.03681 -0.00319 -3.14156 -3.14059 -0.00045 0.00128 3.14142 -0.00111 -3.14129 3.13725 -0.00292 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00002 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00002 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00003 -0.00002 -0.00000 -0.00000 -0.00000 0.00002 0.00002 0.00002 -0.00000 -0.00000 -0.00000 0.00008 0.00008 0.00007 -0.00012 -0.00013 -0.00001 -0.00001 -0.00001 0.00010 0.00010 0.00010 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00003 0.00000 -0.00003 -0.00001 -0.00002 -0.00002 -0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00003 -0.00002 0.00004 0.00001 0.00003 -0.00000 0.00000 -0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00004 0.00002 -0.00002 -0.00001 -0.00002 -0.00002 0.00002 0.00001 -0.00001 -0.00001 -0.00000 -0.00001 0.00005 -0.00001 0.00000 0.00001 0.00000 0.00006 0.00006 0.00006 0.00007 0.00007 0.00010 0.00007 0.00007 0.00005 -0.00004 -0.00003 -0.00032 -0.00034 -0.00033 -0.00011 -0.00011 -0.00010 -0.00002 0.00003 -0.00003 0.00002 -0.00000 -0.00001 0.00001 -0.00000 -0.00002 -0.00002 -0.00002 -0.00003 -0.00003 -0.00003 -0.00002 -0.00001 -0.00003 -0.00002 0.00002 0.00003 0.00003 0.00004 0.00002 0.00001 -0.00003 -0.00004 0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00001 -0.00003 0.00000 -0.00004 -0.00002 -0.00003 -0.00003 -0.00001 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 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00003 0.00003 -0.00002 0.00006 0.00001 0.00005 -0.00000 0.00001 -0.00000 -0.00002 0.00003 -0.00002 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00002 -0.00002 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00004 0.00003 -0.00001 -0.00001 -0.00002 -0.00002 0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00002 -0.00003 -0.00000 0.00000 0.00000 0.00009 0.00009 0.00009 0.00007 0.00007 0.00010 0.00015 0.00015 0.00012 -0.00016 -0.00016 -0.00033 -0.00035 -0.00034 -0.00001 -0.00001 -0.00000 -0.00001 0.00003 -0.00003 0.00002 -0.00000 -0.00001 0.00001 -0.00000 -0.00002 -0.00002 -0.00002 -0.00004 -0.00004 -0.00003 -0.00003 -0.00001 -0.00003 -0.00002 0.00002 0.00004 0.00003 0.00004 0.00001 0.00001 -0.00003 -0.00004 0.00000 0.00001 -0.00001 -0.00001 3.37902 3.44431 3.66886 3.08159 3.01954 3.02643 2.65379 2.76186 2.75161 2.67375 2.63669 2.84542 2.62304 2.61884 2.64489 2.04795 2.63403 2.04618 2.04293 2.06955 2.06960 2.06123 2.06078 2.06168 2.06090 2.05488 2.06035 2.05981 2.05497 2.06123 2.06191 1.80835 2.02026 1.96759 2.07219 1.85590 1.73514 1.78034 2.14886 2.12523 2.12079 2.06775 2.12248 2.09294 2.05476 2.10925 2.11861 2.04706 2.14301 2.09312 2.10551 2.09813 2.07954 2.07170 2.10501 2.10648 2.10966 2.11075 2.06278 1.94285 1.94201 1.93446 1.86858 1.88639 1.88689 1.94493 1.83613 1.94291 1.90376 1.92909 1.90412 1.84056 1.91966 1.91509 1.92475 1.92853 1.93318 1.84344 1.91850 1.92032 1.92553 1.92315 1.93108 -3.11983 0.02198 -1.09082 3.13164 1.07153 0.74769 -1.45231 2.98842 -3.06292 -0.83138 0.97831 1.02941 -1.17632 -3.07997 -2.00347 1.17365 3.02452 0.94937 -1.18141 -3.13175 1.07432 -1.05652 -3.13858 0.00280 -0.00012 3.14125 -0.00703 3.13691 3.13764 -0.00160 -1.04421 1.03853 3.13879 2.09420 -2.10624 -0.00598 -3.09850 0.04077 0.00736 -3.13656 3.10158 -0.03678 -0.00317 -3.14152 -3.14058 -0.00044 0.00125 3.14138 -0.00111 -3.14128 3.13724 -0.00293 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000003 0.000768 0.000125 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.694505e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 2 3 3 3 4 5 6 7 7 7 8 8 9 10 11 11 12 13 13 13 14 14 14 15 15 15 16 16 16 9 14 3 4 5 6 8 15 16 9 10 13 10 11 12 17 12 18 19 20 21 22 23 24 25 26 27 28 29 30 31 1.7881 1.8226 1.9415 1.6307 1.5979 1.6015 1.4043 1.4615 1.4561 1.4149 1.3953 1.5057 1.3881 1.3858 1.3996 1.0837 1.3939 1.0828 1.0811 1.0952 1.0952 1.0908 1.0905 1.091 1.0906 1.0874 1.0903 1.09 1.0874 1.0908 1.0911 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 2 2 2 4 4 5 3 3 3 9 9 10 4 4 10 1 1 7 7 7 8 8 8 12 9 9 11 7 7 7 20 20 21 1 1 1 23 23 24 5 5 5 26 26 27 6 6 6 29 29 30 1 3 3 3 3 3 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 14 4 5 6 5 6 6 8 15 16 10 13 13 10 11 11 7 12 12 8 17 17 12 18 18 11 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 103.6114 115.7534 112.7348 118.7279 106.3334 99.4143 102.007 123.1171 121.7663 121.5098 118.4736 121.609 119.9171 117.73 120.8493 121.3886 117.2878 122.7853 119.9268 120.6364 120.2146 119.1489 118.6992 120.6071 120.6935 120.8742 120.9373 118.1885 111.3171 111.2689 110.8364 107.0619 108.0822 108.111 111.4366 105.2028 111.3203 109.0775 110.5283 109.0979 105.4539 109.9866 109.7274 110.2807 110.4978 110.7642 105.6198 109.9218 110.0264 110.3255 110.1887 110.6435 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 9 9 9 2 5 6 2 4 6 2 4 5 3 3 3 3 3 3 3 3 10 10 13 13 9 9 13 13 9 9 9 10 10 10 4 4 11 11 4 4 10 10 1 1 7 7 8 8 18 1 1 1 1 1 3 3 3 3 3 3 3 3 3 4 4 5 5 5 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 9 9 14 14 14 4 4 4 5 5 5 6 6 6 8 8 15 15 15 16 16 16 9 9 9 9 10 10 10 10 13 13 13 13 13 13 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 7 12 23 24 25 8 8 8 15 15 15 16 16 16 10 11 26 27 28 29 30 31 1 12 1 12 8 17 8 17 20 21 22 20 21 22 7 17 7 17 12 18 12 18 11 19 11 19 9 19 9 -178.7542 1.2611 -62.4991 179.4297 61.3943 42.8346 -83.2164 171.2187 -175.4965 -47.6383 56.0472 58.9724 -67.4072 -176.4761 -114.7811 67.2546 173.311 54.4152 -67.6703 -179.4357 61.5547 -60.5336 -179.8266 0.1585 -0.0054 179.9797 -0.4026 179.7328 179.7731 -0.0914 -59.8275 59.5046 179.8406 119.9911 -120.6768 -0.3407 -177.5294 2.3366 0.4233 -179.7107 177.7061 -2.1092 -0.1831 -179.9984 -179.9425 -0.0258 0.0733 179.9899 -0.0638 -179.9827 179.7513 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0317285267 PCM SMD-Coulomb. 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3.982944 3.448581 2.596569 4.812199 4.587207 1.090755 5.866631 7.793063 6.489004 2.340607 5.871985 5.557814 1.769363 1.769708 0.000000 2.442154 7.194781 7.291374 6.588409 7.216264 8.789769 4.423224 5.282682 3.066208 5.356865 4.256337 2.964351 5.203758 1.090517 7.636743 9.537561 6.382613 4.675222 2.302201 5.028596 5.313902 6.236956 0.000000 2.356954 8.656135 8.675832 7.747737 8.715399 10.094427 5.000897 6.375522 3.766488 6.178222 5.499836 4.113425 5.385929 1.090996 9.024276 10.712806 7.129138 6.046971 3.603724 5.182476 5.160218 6.476125 1.776860 0.000000 2.440661 7.880850 7.557094 6.556885 7.447123 8.899821 4.402157 5.265588 3.054692 5.335911 4.248508 2.962735 5.179406 1.090582 7.556081 9.616821 6.359356 4.671617 2.319099 5.311527 4.985057 6.208831 1.792401 1.777138 0.000000 8.220430 4.969612 3.534582 4.001103 2.040941 3.999727 6.908262 4.621004 6.648566 6.001527 4.230245 5.416785 8.370301 8.050503 1.087395 5.417046 6.519822 3.262539 5.536529 8.940006 8.906661 8.596527 7.664642 9.112227 7.623834 0.000000 7.161696 4.662886 2.903990 2.664766 2.100975 3.355003 5.588451 3.305186 5.507226 4.618758 3.171945 4.445252 6.995500 7.266279 1.090290 4.560295 5.089865 2.474937 4.808305 7.700889 7.452932 7.161746 7.089320 8.343477 6.807002 1.786910 0.000000 8.772000 4.758085 2.995254 3.486788 2.097530 2.734013 6.962645 4.558561 7.056550 5.809177 4.695960 6.047608 8.301083 8.940806 1.090004 4.034565 6.042899 4.009750 6.447371 8.982213 8.865211 8.303920 8.677397 10.026934 8.543856 1.789030 1.794292 0.000000 9.766311 4.577360 3.536660 3.981167 4.502592 2.038495 7.179767 5.318134 8.017274 5.787914 6.383602 7.662711 7.966600 10.650405 4.787960 1.087443 5.251864 6.382087 8.512454 8.643229 8.680939 7.430855 10.522739 11.691789 10.528551 5.776189 5.022815 4.189515 0.000000 8.168271 3.986883 2.946732 2.750287 4.259607 2.095793 5.512665 3.908260 6.463698 4.138841 5.145215 6.298612 6.221382 9.194190 4.645571 1.090755 3.514353 5.395726 7.242916 6.944300 6.910592 5.670890 9.165474 10.200775 9.112365 5.719509 4.549169 4.392093 1.787818 0.000000 8.905914 3.253618 2.941082 3.583537 4.298667 2.097367 6.319154 4.705643 7.220030 4.990827 5.841087 7.004459 7.016522 9.888659 5.082780 1.091117 4.411259 6.002814 7.902255 7.522892 7.877400 6.469560 9.685627 10.895633 9.941965 6.044245 5.328332 4.820045 1.786629 1.794284 0.000000 C10H15O3PS2 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 0 263.2089609999999 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;4;5;6;3;1;2;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nS0S0P0O0O0O0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.5344,-.0369,.143;2.183,-.5302,2.0704;2.4997,.1478,.2789;1.3516,-.203,-.8248;2.6874,1.7342,.2433;3.793,-.3587,-.5184;-2.1397,-1.2725,-.3646;-.0239,-.1173,-.5549;-2.7666,-.0268,-.1253;-.7603,-1.2937,-.5735;-.6271,1.1083,-.3213;-2.0037,1.1465,-.1058;-2.9235,-2.5578,-.3934;-4.9439,1.7246,.3695;2.8398,2.4629,-1.0144;4.0069,-1.7706,-.8033;-.2506,-2.2327,-.755;-.0404,2.0183,-.3096;-2.4658,2.1069,.0753;-3.4296,-2.7369,.5612;-3.6973,-2.534,-1.1679;-2.2689,-3.407,-.594;-4.4472,2.1397,1.2471;-6.0234,1.7496,.5256;-4.6984,2.3063,-.5197;2.8256,3.5158,-.7428;2.0084,2.2334,-1.6812;3.7909,2.2013,-1.4783;4.9526,-1.8215,-1.3375;3.1977,-2.1503,-1.4284;4.07,-2.3344,.1287; 0.7799249 0.1893782 0.1738054 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= 476 476 476 476 476 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= 466 RedAO= T EigKep= 1.30D-06 NBF= 466 NBsUse= 465 1.00D-06 EigRej= 5.18D-07 NBFU= 465 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= 477 477 477 477 477 MxSgAt= 31 MxSgA2= 31. 1 -1.69024904e-01 1.24536566e+00 -1.85754490e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 16 16 15 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.009091752 0.003525909 -0.004193147 -0.002937304 0.001338864 -0.015517330 0.001651586 -0.000162502 0.003825892 0.010164833 0.003567739 0.004851204 -0.000370831 -0.003121267 -0.004768384 0.003646940 -0.006407557 0.003020318 -0.000064153 0.002737462 -0.001746539 -0.010501586 -0.000925283 -0.000569600 0.001694614 0.000366410 0.000536369 0.001702170 0.004755711 -0.000836785 0.001730507 -0.004027348 0.003593573 -0.001097603 -0.005881678 0.002345395 -0.000222844 0.004127856 -0.002123929 -0.002906206 -0.007280790 0.003244697 0.003197481 -0.005772537 0.011785545 0.003032817 0.012905582 -0.000176552 0.001242399 -0.000170983 0.000340795 0.001762706 0.000393508 -0.000291242 0.000003089 -0.000264082 0.000096317 -0.000860554 -0.001078847 -0.001472467 -0.001611581 0.000403403 0.001253775 0.001314396 0.001061368 -0.000260098 0.001403209 -0.000726509 -0.001114545 -0.001751575 0.000560536 -0.000702064 0.000828058 0.000674544 0.001655918 -0.000753266 -0.001498822 -0.001140908 -0.002095100 0.002176252 -0.000817584 0.001473151 0.001501781 -0.001367513 0.001446870 -0.001101729 0.000729378 -0.001903816 -0.000865771 0.001325709 -0.000126656 -0.000811220 -0.001506197 0.015517330 0.003816735 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1753.85704631066 -1753.85705201340 -0.000005702742 -1753.85705202172 -0.000000008325 -1753.85705208009 -0.000000058368 -1753.85705208234 -0.000000002246 -1753.85705208282 -0.000000000481 -1753.85705208274 0.000000000074 -1753.85705208267 0.000000000069 -1753.85705208278 -0.000000000110 -1753.85705208 9 1.749582658907e+03 -7.195492406524e+03 2.166422572943e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415103721 LenY= 1414870915 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) PT79428.200S 2024-09-19T13:00:18.000 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 C C C C C C C C C C H H H H H H H H H H H H H H H -0.595503 -0.226397 0.111544 -0.239161 -0.150904 -0.208780 0.510299 -0.604974 -0.021534 -0.195430 0.321408 0.065470 -0.331136 -0.541766 -0.454196 -0.266902 0.164794 0.174520 0.178678 0.180848 0.185169 0.165248 0.203978 0.207931 0.205407 0.191704 0.194032 0.194465 0.188975 0.193815 0.198398 -0.00000 -88.85440 -88.81748 -77.21360 -19.17574 -19.16970 -19.16903 -10.24357 -10.22623 -10.22536 -10.21215 -10.19535 -10.19087 -10.18310 -10.18117 -10.17952 -10.16390 -7.94036 -7.90549 -6.69378 -5.90431 -5.90021 -5.89451 -5.87004 -5.86207 -5.86192 -4.85637 -4.85580 -4.85384 -1.11271 -1.06015 -1.04935 -0.87699 -0.80601 -0.78236 -0.77138 -0.73933 -0.71166 -0.70064 -0.69500 -0.66271 -0.62165 -0.60543 -0.56490 -0.54232 -0.52877 -0.49735 -0.49508 -0.48393 -0.46991 -0.46371 -0.45388 -0.44924 -0.44708 -0.43152 -0.42020 -0.41900 -0.41069 -0.40015 -0.39243 -0.38383 -0.37378 -0.36213 -0.35870 -0.35454 -0.34601 -0.33641 -0.32495 -0.31983 -0.28902 -0.26307 -0.25800 -0.25735 -0.21532 -0.02260 -0.01993 -0.00192 0.00504 0.01220 0.01356 0.01973 0.02400 0.03293 0.03577 0.03732 0.04228 0.04547 0.04876 0.04995 0.05242 0.05552 0.06244 0.06482 0.07049 0.07401 0.07655 0.07872 0.08370 0.08437 0.09284 0.09558 0.09905 0.10196 0.10795 0.10921 0.10970 0.11784 0.11916 0.12403 0.12944 0.13008 0.13487 0.13868 0.14447 0.14851 0.14954 0.15420 0.15623 0.16296 0.16441 0.17143 0.17710 0.18118 0.18451 0.18903 0.19285 0.19733 0.19947 0.20090 0.20152 0.20845 0.21175 0.21397 0.21956 0.22007 0.22410 0.22827 0.23688 0.24108 0.24198 0.24357 0.25216 0.25404 0.25634 0.26345 0.27083 0.27271 0.27756 0.28474 0.28633 0.29092 0.29759 0.30201 0.30343 0.31308 0.31681 0.31776 0.32097 0.32590 0.33242 0.33673 0.34173 0.34503 0.35257 0.35489 0.35894 0.36660 0.37205 0.37512 0.38802 0.38957 0.39752 0.40033 0.40685 0.41180 0.41724 0.43345 0.44223 0.45909 0.46366 0.47075 0.47875 0.48780 0.49786 0.50399 0.51688 0.52687 0.53953 0.54605 0.55644 0.55990 0.56748 0.58053 0.58876 0.60020 0.60420 0.60899 0.61294 0.62136 0.62278 0.63071 0.64792 0.64816 0.65738 0.66401 0.66647 0.67079 0.67870 0.68065 0.68985 0.69730 0.69997 0.70781 0.71951 0.72412 0.72882 0.73451 0.74433 0.76309 0.76988 0.78848 0.78970 0.79531 0.81507 0.83270 0.83646 0.83971 0.84669 0.85354 0.86001 0.86734 0.87568 0.89426 0.91029 0.91418 0.92034 0.92792 0.93523 0.94772 0.95309 0.96404 0.97312 0.98533 0.98747 0.99952 1.00875 1.01674 1.02464 1.03395 1.04055 1.04675 1.05946 1.09232 1.10423 1.10951 1.11402 1.11720 1.12368 1.13452 1.16888 1.17550 1.18883 1.19982 1.20994 1.24334 1.25263 1.26907 1.27508 1.29840 1.31404 1.33390 1.35374 1.37870 1.38584 1.42537 1.44055 1.44962 1.45617 1.46319 1.46911 1.49039 1.50629 1.51400 1.53528 1.54260 1.54627 1.56027 1.56525 1.57157 1.57951 1.58470 1.59160 1.59971 1.60469 1.61412 1.61889 1.63486 1.64462 1.65913 1.66589 1.68084 1.68385 1.69031 1.69585 1.70513 1.71409 1.73456 1.74427 1.75260 1.75913 1.77605 1.78769 1.79835 1.80475 1.80991 1.81666 1.81919 1.85876 1.88184 1.89599 1.91425 1.92194 1.93424 1.95198 1.96665 1.97157 1.97943 1.99338 2.01526 2.02694 2.02844 2.03378 2.04194 2.06654 2.07866 2.11308 2.12349 2.14768 2.16013 2.16900 2.17704 2.19598 2.19713 2.21019 2.24620 2.25225 2.28986 2.31007 2.36826 2.39963 2.41542 2.43857 2.45290 2.46109 2.47396 2.49705 2.50050 2.50212 2.51621 2.52309 2.53010 2.53582 2.54448 2.55212 2.57302 2.58416 2.58807 2.59958 2.62831 2.64522 2.66188 2.68678 2.69059 2.69840 2.72484 2.74869 2.76508 2.77159 2.78963 2.79494 2.80564 2.81600 2.83211 2.84888 2.87878 2.90544 2.91576 2.93510 2.94470 2.95144 2.96026 2.97116 2.99263 3.02644 3.04101 3.05600 3.07321 3.08780 3.10084 3.10833 3.17011 3.18112 3.22094 3.24132 3.27443 3.29551 3.37511 3.41369 3.42270 3.44963 3.56487 3.63047 3.67326 3.74522 3.75173 3.78834 3.79421 3.79461 3.80971 3.81390 3.82139 3.89012 3.97297 4.00853 4.08972 4.14531 4.18033 4.34019 4.84429 5.00947 5.02782 5.04205 5.09378 5.10165 5.22143 5.43265 5.46262 5.64669 7.22731 7.98040 7.99924 13.94572 13.96165 14.02669 17.32282 17.36058 17.37986 17.48966 17.53138 17.54417 23.55550 23.90365 23.90857 23.91548 23.91849 23.92584 23.98728 24.04202 24.09613 24.17920 49.88136 49.88804 49.92977 163.34136 189.17231 189.18487 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 C C C C C C C C C C H H H H H H H H H H H H H H H -0.623602 -0.203271 0.121227 -0.221300 -0.130754 -0.251040 0.576995 -0.559848 -0.114651 -0.676300 0.516443 0.199462 -0.291534 -0.538829 -0.399406 -0.267880 0.164175 0.186525 0.181365 0.182732 0.183767 0.166524 0.206026 0.207994 0.204855 0.193131 0.204604 0.195022 0.191133 0.198090 0.198341 -0.00000 -3.80741178e-01 7.09639692e-01 -2.14945576e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9677 1.8037 -5.4634 5.8342 -107.2527 -97.2865 -128.1336 -11.2843 -16.6210 0.3118 3.6382 13.6044 -17.2427 -11.2843 -16.6210 0.3118 23.6095 18.3612 -23.1669 16.4044 29.1955 -40.6755 5.8050 5.1948 -24.1436 -9.0475 -6082.9334 -1243.9265 -715.3124 -371.9686 -251.1133 12.7481 -4.7056 -76.4387 -1.1257 -1083.4348 -1241.7883 -335.9905 31.0017 -67.0634 -0.0696 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1753.8570521 8.692E-9 6.801E-6 1.7461352,7.3399468,-9.0860819,12.5395826,7.9858771,-8.3286775 C01 [X(C10H15O3P1S2)] -0.3752343 0.2396349 2.2517741 0.000005426 0.000001278 0.000002567 -0.000000079 -0.000011093 0.000000003 -0.000002978 0.000005585 0.000023182 0.000005107 -0.000003682 -0.000015070 0.000012381 0.000000904 0.000006775 -0.000007807 -0.000010567 -0.000014926 -0.000000875 0.000002865 -0.000003881 0.000005386 -0.000000878 0.000002102 -0.000007411 0.000000600 -0.000003023 0.000001941 -0.000001412 -0.000002501 -0.000000988 0.000003030 0.000001951 -0.000000373 0.000004381 0.000003946 0.000006116 -0.000002995 -0.000006830 -0.000001265 0.000012552 0.000005331 -0.000017098 0.000002006 -0.000001115 0.000002182 -0.000016489 -0.000002927 0.000002163 -0.000002070 -0.000007836 -0.000006798 0.000002774 0.000007765 -0.000003673 0.000004294 0.000007546 0.000002930 -0.000000945 -0.000007754 0.000003612 0.000004355 -0.000010296 0.000003817 -0.000000699 -0.000011823 -0.000004097 0.000003437 0.000009349 -0.000002505 0.000006903 0.000006917 -0.000003593 0.000009352 0.000006627 -0.000003277 0.000001205 0.000014464 0.000001651 0.000003829 0.000005744 -0.000000681 -0.000000548 0.000005955 0.000003047 -0.000004073 -0.000007391 0.000004767 -0.000003259 -0.000008355 0.000002972 -0.000010641 -0.000006494 263.2089609999999 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;4;5;6;3;1;2;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nS0S0P0O0O0O0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.5154,-.3058,-.1288;2.197,-.3813,-2.1333;2.5214,-.2333,-.2248;1.3475,.4984,.6388;2.774,-1.6498,.4703;3.7837,.6144,.2781;-2.1796,1.1287,-.202;-.0202,.2496,.4393;-2.7518,-.128,.1065;-.8047,1.2936,-.0309;-.5697,-.9855,.7445;-1.941,-1.1684,.5746;-3.0161,2.2737,-.7083;-4.8493,-2.016,.4058;2.9423,-1.7781,1.9164;3.9358,2.0236,-.0557;-.3363,2.243,-.2627;.0542,-1.7912,1.1106;-2.361,-2.1351,.8154;-3.5185,2.0154,-1.6465;-3.797,2.5436,.0106;-2.3995,3.1557,-.8862;-4.326,-2.7388,-.2211;-5.925,-2.1495,.2821;-4.59,-2.1612,1.4551;2.9746,-2.8476,2.1105;2.0946,-1.3259,2.4318;3.8764,-1.3065,2.2214;4.8726,2.3333,.4015;3.1046,2.5955,.3588;3.9861,2.1478,-1.1385; Gaussian 16 GINC-HAMILTON31 ALCAMI Optimization Fenthion CONF31 water EM64L-G16RevC.01 87 C1[X(C10H15O3PS2)] 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 0 263.2089609999999 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;4;5;6;3;1;2;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nS0S0P0O0O0O0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.5154,-.3058,-.1288;2.197,-.3813,-2.1333;2.5214,-.2333,-.2248;1.3475,.4984,.6388;2.774,-1.6498,.4703;3.7837,.6144,.2781;-2.1796,1.1287,-.202;-.0202,.2496,.4393;-2.7518,-.128,.1065;-.8047,1.2936,-.0309;-.5697,-.9855,.7445;-1.941,-1.1684,.5746;-3.0161,2.2737,-.7083;-4.8493,-2.016,.4058;2.9423,-1.7781,1.9164;3.9358,2.0236,-.0557;-.3363,2.243,-.2627;.0542,-1.7912,1.1106;-2.361,-2.1351,.8154;-3.5185,2.0154,-1.6465;-3.797,2.5436,.0106;-2.3995,3.1557,-.8862;-4.326,-2.7388,-.2211;-5.925,-2.1495,.2821;-4.59,-2.1612,1.4551;2.9746,-2.8476,2.1105;2.0946,-1.3259,2.4318;3.8764,-1.3065,2.2214;4.8726,2.3333,.4015;3.1046,2.5955,.3588;3.9861,2.1477,-1.1385; Optimization Fenthion CONF31 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 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 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 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 1 1 2 3 3 3 4 5 6 7 7 7 8 8 9 10 11 11 12 13 13 13 14 14 14 15 15 15 16 16 16 9 14 3 4 5 6 8 15 16 9 10 13 10 11 12 17 12 18 19 20 21 22 23 24 25 26 27 28 29 30 31 1.7881 1.8226 1.9415 1.6307 1.5979 1.6015 1.4043 1.4615 1.4561 1.4149 1.3953 1.5057 1.3881 1.3858 1.3996 1.0837 1.3939 1.0828 1.0811 1.0952 1.0952 1.0908 1.0905 1.091 1.0906 1.0874 1.0903 1.09 1.0874 1.0908 1.0911 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 9 2 2 2 4 4 5 3 3 3 9 9 10 4 4 10 1 1 7 7 7 8 8 8 12 9 9 11 7 7 7 20 20 21 1 1 1 23 23 24 5 5 5 26 26 27 6 6 6 29 29 30 1 3 3 3 3 3 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 14 4 5 6 5 6 6 8 15 16 10 13 13 10 11 11 7 12 12 8 17 17 12 18 18 11 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 103.6114 115.7534 112.7348 118.7279 106.3334 99.4143 102.007 123.1171 121.7663 121.5098 118.4736 121.609 119.9171 117.73 120.8493 121.3886 117.2878 122.7853 119.9268 120.6364 120.2146 119.1489 118.6992 120.6071 120.6935 120.8742 120.9373 118.1885 111.3171 111.2689 110.8364 107.0619 108.0822 108.111 111.4366 105.2028 111.3203 109.0775 110.5283 109.0979 105.4539 109.9866 109.7274 110.2807 110.4978 110.7642 105.6198 109.9218 110.0264 110.3255 110.1887 110.6435 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 14 14 9 9 9 2 5 6 2 4 6 2 4 5 3 3 3 3 3 3 3 3 10 10 13 13 9 9 13 13 9 9 9 10 10 10 4 4 11 11 4 4 10 10 1 1 7 7 8 8 18 18 1 1 1 1 1 3 3 3 3 3 3 3 3 3 4 4 5 5 5 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 9 9 14 14 14 4 4 4 5 5 5 6 6 6 8 8 15 15 15 16 16 16 9 9 9 9 10 10 10 10 13 13 13 13 13 13 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 7 12 23 24 25 8 8 8 15 15 15 16 16 16 10 11 26 27 28 29 30 31 1 12 1 12 8 17 8 17 20 21 22 20 21 22 7 17 7 17 12 18 12 18 11 19 11 19 9 19 9 19 -178.7542 1.2611 -62.4991 179.4297 61.3943 42.8346 -83.2164 171.2187 -175.4965 -47.6383 56.0472 58.9724 -67.4072 -176.4761 -114.7811 67.2546 173.311 54.4152 -67.6703 -179.4357 61.5547 -60.5336 -179.8266 0.1585 -0.0054 179.9797 -0.4026 179.7328 179.7731 -0.0914 -59.8275 59.5046 179.8406 119.9911 -120.6768 -0.3407 -177.5294 2.3366 0.4233 -179.7107 177.7061 -2.1092 -0.1831 -179.9984 -179.9425 -0.0258 0.0733 179.9899 -0.0638 -179.9827 179.7513 -0.1676 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00148 0.00191 0.00213 0.00468 0.00517 0.00552 0.00687 0.01369 0.01566 0.01731 0.01815 0.01971 0.02129 0.02389 0.02503 0.02633 0.02705 0.02724 0.05560 0.05773 0.07819 0.07925 0.08269 0.08274 0.08304 0.08316 0.10603 0.10676 0.10746 0.11300 0.11615 0.12007 0.12117 0.12324 0.12425 0.13294 0.13452 0.13802 0.14303 0.14452 0.14902 0.15198 0.15836 0.16189 0.17682 0.18131 0.18562 0.18709 0.18818 0.18864 0.19422 0.20389 0.20883 0.21421 0.22106 0.22995 0.26349 0.27427 0.29831 0.30648 0.31046 0.32428 0.32725 0.32914 0.33809 0.33820 0.33890 0.34072 0.34129 0.34381 0.34432 0.34518 0.34684 0.35431 0.35508 0.35657 0.35976 0.36373 0.37423 0.38932 0.39888 0.41376 0.45229 0.46293 0.46617 0.49301 0.51221 Angle between quadratic step and forces= 73.25 degrees. 1 2 0.00029931 0.00000012 0.00000010 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 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 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 3.37902 3.44430 3.66887 3.08162 3.01953 3.02648 2.65381 2.76188 2.75164 2.67376 2.63669 2.84542 2.62304 2.61883 2.64489 2.04795 2.63404 2.04619 2.04293 2.06955 2.06960 2.06123 2.06078 2.06168 2.06090 2.05488 2.06035 2.05981 2.05497 2.06123 2.06191 1.80836 2.02028 1.96759 2.07219 1.85587 1.73511 1.78036 2.14880 2.12522 2.12075 2.06775 2.12248 2.09295 2.05478 2.10922 2.11863 2.04706 2.14301 2.09312 2.10550 2.09814 2.07954 2.07169 2.10499 2.10650 2.10965 2.11075 2.06278 1.94285 1.94201 1.93446 1.86858 1.88639 1.88689 1.94494 1.83614 1.94291 1.90376 1.92908 1.90412 1.84052 1.91963 1.91510 1.92476 1.92855 1.93320 1.84341 1.91850 1.92032 1.92554 1.92316 1.93109 -3.11985 0.02201 -1.09082 3.13164 1.07153 0.74760 -1.45240 2.98833 -3.06299 -0.83145 0.97821 1.02926 -1.17648 -3.08009 -2.00331 1.17381 3.02485 0.94973 -1.18107 -3.13174 1.07433 -1.05651 -3.13857 0.00277 -0.00009 3.14124 -0.00703 3.13693 3.13763 -0.00160 -1.04419 1.03855 3.13881 2.09424 -2.10621 -0.00595 -3.09847 0.04078 0.00739 -3.13654 3.10156 -0.03681 -0.00319 -3.14156 -3.14059 -0.00045 0.00128 3.14142 -0.00111 -3.14129 3.13725 -0.00292 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00002 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00003 0.00002 -0.00007 -0.00000 -0.00004 -0.00001 -0.00003 -0.00003 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 0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00002 -0.00000 -0.00004 0.00006 0.00005 -0.00003 0.00007 0.00002 0.00004 -0.00000 0.00001 -0.00001 -0.00002 0.00003 -0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00004 -0.00004 0.00001 -0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00004 0.00006 -0.00004 -0.00002 -0.00003 -0.00002 0.00003 0.00000 0.00001 -0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00002 0.00002 0.00002 0.00003 0.00000 0.00001 0.00036 0.00038 0.00043 0.00030 0.00031 0.00025 -0.00010 -0.00010 -0.00106 -0.00109 -0.00108 0.00019 0.00019 0.00020 0.00001 0.00004 -0.00000 0.00002 -0.00000 -0.00001 0.00002 0.00000 -0.00006 -0.00005 -0.00005 -0.00007 -0.00007 -0.00007 -0.00004 -0.00003 -0.00004 -0.00003 0.00004 0.00007 0.00004 0.00007 -0.00001 -0.00002 -0.00004 -0.00004 0.00000 0.00000 -0.00003 -0.00003 -0.00004 -0.00003 0.00002 -0.00007 -0.00000 -0.00004 -0.00001 -0.00003 -0.00003 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 0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00002 -0.00000 -0.00004 0.00006 0.00005 -0.00003 0.00007 0.00002 0.00004 -0.00000 0.00001 -0.00001 -0.00002 0.00003 -0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00004 -0.00004 0.00001 -0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00004 0.00006 -0.00004 -0.00002 -0.00003 -0.00002 0.00003 0.00000 0.00001 -0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00002 0.00002 0.00002 0.00003 0.00000 0.00001 0.00036 0.00038 0.00043 0.00030 0.00031 0.00025 -0.00010 -0.00010 -0.00106 -0.00109 -0.00108 0.00019 0.00019 0.00020 0.00001 0.00004 -0.00000 0.00002 -0.00000 -0.00001 0.00002 0.00000 -0.00006 -0.00005 -0.00005 -0.00007 -0.00007 -0.00007 -0.00004 -0.00003 -0.00004 -0.00003 0.00004 0.00007 0.00004 0.00007 -0.00001 -0.00002 -0.00004 -0.00004 0.00000 0.00000 -0.00003 -0.00003 3.37898 3.44428 3.66889 3.08155 3.01953 3.02643 2.65380 2.76186 2.75161 2.67376 2.63669 2.84541 2.62304 2.61883 2.64489 2.04795 2.63404 2.04618 2.04293 2.06955 2.06960 2.06123 2.06078 2.06168 2.06090 2.05489 2.06034 2.05982 2.05497 2.06123 2.06191 1.80836 2.02026 1.96759 2.07216 1.85592 1.73515 1.78032 2.14887 2.12524 2.12079 2.06775 2.12248 2.09294 2.05476 2.10925 2.11861 2.04707 2.14301 2.09310 2.10552 2.09813 2.07954 2.07169 2.10503 2.10646 2.10966 2.11075 2.06277 1.94286 1.94202 1.93447 1.86857 1.88638 1.88689 1.94494 1.83615 1.94292 1.90375 1.92907 1.90411 1.84056 1.91969 1.91507 1.92474 1.92852 1.93318 1.84344 1.91850 1.92033 1.92552 1.92314 1.93108 -3.11983 0.02201 -1.09080 3.13166 1.07155 0.74764 -1.45240 2.98834 -3.06263 -0.83107 0.97864 1.02956 -1.17617 -3.07984 -2.00341 1.17371 3.02379 0.94863 -1.18215 -3.13156 1.07452 -1.05631 -3.13855 0.00281 -0.00010 3.14126 -0.00703 3.13692 3.13765 -0.00159 -1.04424 1.03850 3.13876 2.09417 -2.10628 -0.00601 -3.09851 0.04075 0.00735 -3.13657 3.10160 -0.03675 -0.00316 -3.14150 -3.14060 -0.00047 0.00124 3.14137 -0.00111 -3.14129 3.13723 -0.00295 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000003 0.002100 0.000299 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -9.097859e-09 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 482 A 466 A 466 738 482 73 73 1525.6490995226 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 -0.0317173610 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 7.005786 0.000000 7.037837 1.941483 0.000000 5.967362 3.029830 1.630723 0.000000 7.436489 2.953024 1.597868 2.584185 0.000000 8.359853 3.053413 1.601542 2.465480 2.486532 0.000000 2.742082 5.016478 4.894391 3.680295 5.719298 6.004635 0.000000 4.564914 3.454323 2.670915 1.404333 3.378761 3.824696 2.418127 0.000000 1.788102 5.438026 5.284642 4.180885 5.743076 6.579746 1.414892 2.777618 0.000000 4.041892 4.029348 3.664989 2.390162 4.660702 4.648663 1.395275 1.388054 2.414765 0.000000 4.098009 4.037501 3.325642 2.426637 3.420054 4.661421 2.820929 1.385824 2.429820 2.418879 0.000000 2.804743 5.007552 4.628851 3.687338 4.740684 6.003187 2.436550 2.391359 1.399618 2.778389 1.393873 0.000000 3.039373 6.021325 6.097778 4.899729 7.092851 7.068449 1.505733 3.793408 2.549976 2.511906 4.326489 3.827573 0.000000 1.822647 7.666152 7.609345 6.691494 7.632378 9.025689 4.169583 5.334240 2.837835 5.244288 4.414938 3.033963 4.796208 0.000000 7.871989 4.348132 2.673599 3.059115 1.461525 3.019302 6.258681 3.881940 6.198488 5.221856 3.786220 5.100860 7.668715 7.940232 0.000000 8.766664 3.622533 2.668860 3.083497 3.888409 1.456106 6.182279 4.363701 7.027078 4.796461 5.476695 6.717362 6.986937 9.680321 4.396476 0.000000 4.896851 4.099183 3.781529 2.586797 5.036363 4.463048 2.154800 2.136953 3.404811 1.083729 3.390021 3.861861 2.716752 6.241210 5.627359 4.282741 0.000000 4.962302 4.135489 3.208905 2.671587 2.797736 4.515402 3.903699 2.149645 3.412953 3.399576 1.082796 2.157809 5.409196 4.959008 2.998400 5.565920 4.279423 0.000000 2.979841 5.704908 5.341897 4.551782 5.169416 6.753135 3.423445 3.362613 2.164117 3.859264 2.129605 1.081073 4.710465 2.524613 5.428097 7.596202 4.942561 2.457349 0.000000 2.947104 6.216748 6.599844 5.585825 7.583521 7.680359 2.159984 4.439267 2.873218 3.239684 4.839217 4.190305 1.095157 4.715424 8.296189 7.622129 3.477467 5.903933 4.962590 0.000000 2.941861 7.005662 6.905688 5.571625 7.808578 7.826839 2.159406 4.439674 2.870406 3.243117 4.838278 4.188325 1.095185 4.696108 8.229666 7.750529 3.484447 5.901926 4.959819 1.761425 0.000000 4.127094 5.932419 6.011495 4.840109 7.190124 6.785639 2.150668 3.982944 3.448581 2.596569 4.812199 4.587207 1.090755 5.866631 7.793063 6.489004 2.340607 5.871985 5.557814 1.769363 1.769708 0.000000 2.442154 7.194781 7.291374 6.588409 7.216264 8.789769 4.423224 5.282682 3.066208 5.356865 4.256337 2.964351 5.203758 1.090517 7.636743 9.537561 6.382613 4.675222 2.302201 5.028596 5.313902 6.236956 0.000000 2.356954 8.656135 8.675832 7.747737 8.715399 10.094427 5.000897 6.375522 3.766488 6.178222 5.499836 4.113425 5.385929 1.090996 9.024276 10.712806 7.129138 6.046971 3.603724 5.182476 5.160218 6.476125 1.776860 0.000000 2.440661 7.880850 7.557094 6.556885 7.447123 8.899821 4.402157 5.265588 3.054692 5.335911 4.248508 2.962735 5.179406 1.090582 7.556081 9.616821 6.359356 4.671617 2.319099 5.311527 4.985057 6.208831 1.792401 1.777138 0.000000 8.220430 4.969612 3.534582 4.001103 2.040941 3.999727 6.908262 4.621004 6.648566 6.001527 4.230245 5.416785 8.370301 8.050503 1.087395 5.417046 6.519822 3.262539 5.536529 8.940006 8.906661 8.596527 7.664642 9.112227 7.623834 0.000000 7.161696 4.662886 2.903990 2.664766 2.100975 3.355003 5.588451 3.305186 5.507226 4.618758 3.171945 4.445252 6.995500 7.266279 1.090290 4.560295 5.089865 2.474937 4.808305 7.700889 7.452932 7.161746 7.089320 8.343477 6.807002 1.786910 0.000000 8.772000 4.758085 2.995254 3.486788 2.097530 2.734013 6.962645 4.558561 7.056550 5.809177 4.695960 6.047608 8.301083 8.940806 1.090004 4.034565 6.042899 4.009750 6.447371 8.982213 8.865211 8.303920 8.677397 10.026934 8.543856 1.789030 1.794292 0.000000 9.766311 4.577360 3.536660 3.981167 4.502592 2.038495 7.179767 5.318134 8.017274 5.787914 6.383602 7.662711 7.966600 10.650405 4.787960 1.087443 5.251864 6.382087 8.512454 8.643229 8.680939 7.430855 10.522739 11.691789 10.528551 5.776189 5.022815 4.189515 0.000000 8.168271 3.986883 2.946732 2.750287 4.259607 2.095793 5.512665 3.908260 6.463698 4.138841 5.145215 6.298612 6.221382 9.194190 4.645571 1.090755 3.514353 5.395726 7.242916 6.944300 6.910592 5.670890 9.165474 10.200775 9.112365 5.719509 4.549169 4.392093 1.787818 0.000000 8.905914 3.253618 2.941082 3.583537 4.298667 2.097367 6.319154 4.705643 7.220030 4.990827 5.841087 7.004459 7.016522 9.888659 5.082780 1.091117 4.411259 6.002814 7.902255 7.522892 7.877400 6.469560 9.685627 10.895633 9.941965 6.044245 5.328332 4.820045 1.786629 1.794284 0.000000 C10H15O3PS2 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 0 263.2089609999999 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;4;5;6;3;1;2;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nS0S0P0O0O0O0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.5344,-.0369,.143;2.183,-.5302,2.0704;2.4997,.1478,.2789;1.3516,-.203,-.8248;2.6874,1.7342,.2433;3.793,-.3587,-.5184;-2.1397,-1.2725,-.3646;-.0239,-.1173,-.5549;-2.7666,-.0268,-.1253;-.7603,-1.2937,-.5735;-.6271,1.1083,-.3213;-2.0037,1.1465,-.1058;-2.9235,-2.5578,-.3934;-4.9439,1.7246,.3695;2.8398,2.4629,-1.0144;4.0069,-1.7706,-.8033;-.2506,-2.2327,-.755;-.0404,2.0183,-.3096;-2.4658,2.1069,.0753;-3.4296,-2.7369,.5612;-3.6973,-2.534,-1.1679;-2.2689,-3.407,-.594;-4.4472,2.1397,1.2471;-6.0234,1.7496,.5256;-4.6984,2.3063,-.5197;2.8256,3.5158,-.7428;2.0084,2.2334,-1.6812;3.7909,2.2013,-1.4783;4.9526,-1.8215,-1.3375;3.1977,-2.1503,-1.4284;4.07,-2.3344,.1287; 0.7799249 0.1893782 0.1738054 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= 466 RedAO= T EigKep= 1.30D-06 NBF= 466 NBsUse= 465 1.00D-06 EigRej= 5.18D-07 NBFU= 465 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= 477 477 477 477 477 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1753.85705208279 -1753.85705208 1 1.749582658874e+03 -7.195492408156e+03 2.166422574607e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415103721 LenY= 1414870915 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. 9582 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 800000000 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= 2.98D-14 1.04D-09 XBig12= 2.39D+02 8.71D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 2.98D-14 1.04D-09 XBig12= 3.42D+01 1.08D+00. 93 vectors produced by pass 2 Test12= 2.98D-14 1.04D-09 XBig12= 3.71D-01 1.09D-01. 93 vectors produced by pass 3 Test12= 2.98D-14 1.04D-09 XBig12= 1.54D-03 4.96D-03. 93 vectors produced by pass 4 Test12= 2.98D-14 1.04D-09 XBig12= 8.32D-06 2.95D-04. 82 vectors produced by pass 5 Test12= 2.98D-14 1.04D-09 XBig12= 1.61D-08 7.96D-06. 28 vectors produced by pass 6 Test12= 2.98D-14 1.04D-09 XBig12= 2.41D-11 3.40D-07. 3 vectors produced by pass 7 Test12= 2.98D-14 1.04D-09 XBig12= 3.35D-14 1.55D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 578 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 276.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 325.120 -5.055 282.098 -16.713 -0.893 222.756 327.135 0.427 294.729 -22.253 -3.655 242.527 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT31419.200S 2024-09-19T14:20:05.000 -88.85440 -88.81748 -77.21360 -19.17574 -19.16970 -19.16903 -10.24357 -10.22623 -10.22536 -10.21215 -10.19535 -10.19087 -10.18310 -10.18117 -10.17952 -10.16390 -7.94036 -7.90549 -6.69378 -5.90431 -5.90021 -5.89451 -5.87004 -5.86207 -5.86192 -4.85637 -4.85580 -4.85384 -1.11271 -1.06015 -1.04935 -0.87699 -0.80601 -0.78236 -0.77138 -0.73933 -0.71166 -0.70064 -0.69500 -0.66271 -0.62165 -0.60543 -0.56490 -0.54232 -0.52877 -0.49735 -0.49508 -0.48393 -0.46991 -0.46371 -0.45388 -0.44924 -0.44708 -0.43152 -0.42020 -0.41900 -0.41069 -0.40015 -0.39243 -0.38383 -0.37378 -0.36213 -0.35870 -0.35454 -0.34601 -0.33641 -0.32495 -0.31983 -0.28902 -0.26307 -0.25800 -0.25735 -0.21532 -0.02260 -0.01993 -0.00192 0.00504 0.01220 0.01356 0.01973 0.02400 0.03293 0.03577 0.03732 0.04228 0.04547 0.04876 0.04995 0.05242 0.05552 0.06244 0.06482 0.07049 0.07401 0.07655 0.07872 0.08370 0.08437 0.09284 0.09558 0.09905 0.10196 0.10795 0.10921 0.10970 0.11784 0.11916 0.12403 0.12944 0.13008 0.13487 0.13868 0.14447 0.14851 0.14954 0.15420 0.15623 0.16296 0.16441 0.17143 0.17710 0.18118 0.18451 0.18903 0.19285 0.19733 0.19947 0.20090 0.20152 0.20845 0.21175 0.21397 0.21956 0.22007 0.22410 0.22827 0.23688 0.24108 0.24198 0.24357 0.25216 0.25404 0.25634 0.26345 0.27083 0.27271 0.27756 0.28474 0.28633 0.29092 0.29759 0.30201 0.30343 0.31308 0.31681 0.31776 0.32097 0.32590 0.33242 0.33673 0.34173 0.34503 0.35257 0.35489 0.35894 0.36660 0.37205 0.37512 0.38802 0.38957 0.39752 0.40033 0.40685 0.41180 0.41724 0.43345 0.44223 0.45909 0.46366 0.47075 0.47875 0.48780 0.49786 0.50399 0.51688 0.52687 0.53953 0.54605 0.55644 0.55990 0.56748 0.58053 0.58876 0.60020 0.60420 0.60899 0.61294 0.62136 0.62278 0.63071 0.64792 0.64816 0.65738 0.66401 0.66647 0.67079 0.67870 0.68065 0.68985 0.69730 0.69997 0.70781 0.71951 0.72412 0.72882 0.73451 0.74433 0.76309 0.76988 0.78848 0.78970 0.79531 0.81507 0.83270 0.83646 0.83971 0.84669 0.85354 0.86001 0.86734 0.87568 0.89426 0.91029 0.91418 0.92034 0.92792 0.93523 0.94772 0.95309 0.96404 0.97312 0.98533 0.98747 0.99952 1.00875 1.01674 1.02464 1.03395 1.04055 1.04675 1.05946 1.09232 1.10423 1.10951 1.11402 1.11720 1.12368 1.13452 1.16888 1.17550 1.18883 1.19982 1.20994 1.24334 1.25263 1.26907 1.27508 1.29840 1.31404 1.33390 1.35374 1.37870 1.38584 1.42537 1.44055 1.44962 1.45617 1.46319 1.46911 1.49039 1.50629 1.51400 1.53528 1.54260 1.54627 1.56027 1.56525 1.57157 1.57951 1.58470 1.59160 1.59971 1.60469 1.61412 1.61889 1.63486 1.64462 1.65913 1.66589 1.68084 1.68385 1.69031 1.69585 1.70513 1.71409 1.73456 1.74427 1.75260 1.75913 1.77605 1.78769 1.79835 1.80475 1.80991 1.81666 1.81919 1.85876 1.88184 1.89599 1.91425 1.92194 1.93424 1.95198 1.96665 1.97157 1.97943 1.99338 2.01526 2.02694 2.02844 2.03378 2.04194 2.06654 2.07866 2.11308 2.12349 2.14768 2.16013 2.16900 2.17704 2.19598 2.19713 2.21019 2.24620 2.25225 2.28986 2.31007 2.36826 2.39963 2.41542 2.43857 2.45290 2.46109 2.47396 2.49705 2.50050 2.50212 2.51621 2.52309 2.53010 2.53582 2.54448 2.55212 2.57302 2.58416 2.58807 2.59958 2.62831 2.64522 2.66188 2.68678 2.69059 2.69840 2.72484 2.74869 2.76508 2.77159 2.78963 2.79494 2.80564 2.81600 2.83211 2.84888 2.87878 2.90544 2.91576 2.93510 2.94470 2.95144 2.96026 2.97116 2.99263 3.02644 3.04101 3.05600 3.07321 3.08780 3.10084 3.10833 3.17011 3.18112 3.22094 3.24132 3.27443 3.29551 3.37511 3.41369 3.42270 3.44963 3.56487 3.63047 3.67326 3.74522 3.75173 3.78834 3.79421 3.79461 3.80971 3.81390 3.82139 3.89012 3.97297 4.00853 4.08972 4.14531 4.18033 4.34019 4.84429 5.00947 5.02782 5.04205 5.09378 5.10165 5.22143 5.43265 5.46262 5.64669 7.22731 7.98040 7.99924 13.94572 13.96165 14.02669 17.32282 17.36058 17.37986 17.48966 17.53138 17.54417 23.55550 23.90365 23.90857 23.91548 23.91849 23.92584 23.98728 24.04202 24.09613 24.17920 49.88136 49.88804 49.92977 163.34136 189.17231 189.18487 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 C C C C C C C C C C H H H H H H H H H H H H H H H -0.623602 -0.203271 0.121227 -0.221300 -0.130754 -0.251040 0.576995 -0.559848 -0.114651 -0.676300 0.516443 0.199462 -0.291534 -0.538829 -0.399406 -0.267880 0.164175 0.186525 0.181365 0.182732 0.183767 0.166524 0.206026 0.207994 0.204855 0.193131 0.204604 0.195022 0.191133 0.198090 0.198341 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 S S P O O O C C C C C C C C C C -0.623602 -0.203271 0.121227 -0.221300 -0.130754 -0.251040 0.576995 -0.559848 -0.114651 -0.512125 0.702969 0.380828 0.241490 0.080046 0.193351 0.319685 -0.00000 -3.80740797e-01 7.09640048e-01 -2.14945585e+00 3.25120108e+02 -5.05547026e+00 2.82097786e+02 -1.67127538e+01 -8.92677623e-01 2.22756338e+02 -0.0009 -0.0006 0.0017 6.9364 8.5022 10.3670 25.8215 40.0511 51.3377 1 2 3 4 5 6 7 8 9 10 11 12 13 14 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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) 0 1-A -1753.8570521 4.909E-9 6.8E-6 0.2394682 0.2584695 -1753.5985826 -1753.5976384 -1753.6663913 1.7461353,7.3399477,-9.086083,12.539583,7.9858765,-8.3286777 C01 [X(C10H15O3P1S2)] -0.3752339 0.2396347 2.2517744 -0.7442758 -0.2377949 0.0143462 -0.0692024 0.0548563 -0.0830044 -0.0791558 -0.1135267 -0.13111 -0.6551293 -0.0558014 -0.1305621 0.0525657 -0.5632897 -0.0656439 0.050847 -0.1221266 -1.4717885 3.4403012 0.306852 0.2953015 -0.4857007 2.7808215 -0.3284053 -0.1286763 0.1929435 4.0481257 -3.0335533 0.0783436 0.2532384 0.2627964 -0.8078636 -0.1459726 0.3640486 -0.2264487 -1.1245353 -0.9036736 0.1498932 -0.2503657 0.3501071 -1.3723975 0.7373401 -0.2955907 0.6758034 -2.0411901 -1.4970935 -0.7196717 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0.000005333 -0.000017099 0.000002007 -0.000001126 0.000002183 -0.000016491 -0.000002926 0.000002161 -0.000002071 -0.000007835 -0.000006802 0.000002777 0.000007763 -0.000003676 0.000004295 0.000007545 0.000002930 -0.000000946 -0.000007756 0.000003610 0.000004355 -0.000010294 0.000003818 -0.000000699 -0.000011823 -0.000004096 0.000003437 0.000009347 -0.000002504 0.000006904 0.000006916 -0.000003593 0.000009353 0.000006627 -0.000003277 0.000001203 0.000014466 0.000001650 0.000003829 0.000005747 -0.000000679 -0.000000547 0.000005957 0.000003048 -0.000004072 -0.000007391 0.000004767 -0.000003257 -0.000008355 0.000002972 -0.000010640 -0.000006494 263.2089609999999 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;4;5;6;3;1;2;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nS0S0P0O0O0O0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.5154,-.3058,-.1288;2.197,-.3813,-2.1333;2.5214,-.2333,-.2248;1.3475,.4984,.6388;2.774,-1.6498,.4703;3.7837,.6144,.2781;-2.1796,1.1287,-.202;-.0202,.2496,.4393;-2.7518,-.128,.1065;-.8047,1.2936,-.0309;-.5697,-.9855,.7445;-1.941,-1.1684,.5746;-3.0161,2.2737,-.7083;-4.8493,-2.016,.4058;2.9423,-1.7781,1.9164;3.9358,2.0236,-.0557;-.3363,2.243,-.2627;.0542,-1.7912,1.1106;-2.361,-2.1351,.8154;-3.5185,2.0154,-1.6465;-3.797,2.5436,.0106;-2.3995,3.1557,-.8862;-4.326,-2.7388,-.2211;-5.925,-2.1495,.2821;-4.59,-2.1612,1.4551;2.9746,-2.8476,2.1105;2.0946,-1.3259,2.4318;3.8764,-1.3065,2.2214;4.8726,2.3333,.4015;3.1046,2.5955,.3588;3.9861,2.1478,-1.1385; Gaussian 16 19-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(C10H15O3PS2)] 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 0 263.2089609999999 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;4;5;6;3;1;2;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nS0S0P0O0O0O0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.5154,-.3058,-.1288;2.197,-.3813,-2.1333;2.5214,-.2333,-.2248;1.3475,.4984,.6388;2.774,-1.6498,.4703;3.7837,.6144,.2781;-2.1796,1.1287,-.202;-.0202,.2496,.4393;-2.7518,-.128,.1065;-.8047,1.2936,-.0309;-.5697,-.9855,.7445;-1.941,-1.1684,.5746;-3.0161,2.2737,-.7083;-4.8493,-2.016,.4058;2.9423,-1.7781,1.9164;3.9358,2.0236,-.0557;-.3363,2.243,-.2627;.0542,-1.7912,1.1106;-2.361,-2.1351,.8154;-3.5185,2.0154,-1.6465;-3.797,2.5436,.0106;-2.3995,3.1557,-.8862;-4.326,-2.7388,-.2211;-5.925,-2.1495,.2821;-4.59,-2.1612,1.4551;2.9746,-2.8476,2.1105;2.0946,-1.3259,2.4318;3.8764,-1.3065,2.2214;4.8726,2.3333,.4015;3.1046,2.5955,.3588;3.9861,2.1477,-1.1385; 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 Fenthion CONF31 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 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 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 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 482 A 466 A 466 738 482 73 73 1525.6490995226 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 -0.0317173610 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 7.005786 0.000000 7.037837 1.941483 0.000000 5.967362 3.029830 1.630723 0.000000 7.436489 2.953024 1.597868 2.584185 0.000000 8.359853 3.053413 1.601542 2.465480 2.486532 0.000000 2.742082 5.016478 4.894391 3.680295 5.719298 6.004635 0.000000 4.564914 3.454323 2.670915 1.404333 3.378761 3.824696 2.418127 0.000000 1.788102 5.438026 5.284642 4.180885 5.743076 6.579746 1.414892 2.777618 0.000000 4.041892 4.029348 3.664989 2.390162 4.660702 4.648663 1.395275 1.388054 2.414765 0.000000 4.098009 4.037501 3.325642 2.426637 3.420054 4.661421 2.820929 1.385824 2.429820 2.418879 0.000000 2.804743 5.007552 4.628851 3.687338 4.740684 6.003187 2.436550 2.391359 1.399618 2.778389 1.393873 0.000000 3.039373 6.021325 6.097778 4.899729 7.092851 7.068449 1.505733 3.793408 2.549976 2.511906 4.326489 3.827573 0.000000 1.822647 7.666152 7.609345 6.691494 7.632378 9.025689 4.169583 5.334240 2.837835 5.244288 4.414938 3.033963 4.796208 0.000000 7.871989 4.348132 2.673599 3.059115 1.461525 3.019302 6.258681 3.881940 6.198488 5.221856 3.786220 5.100860 7.668715 7.940232 0.000000 8.766664 3.622533 2.668860 3.083497 3.888409 1.456106 6.182279 4.363701 7.027078 4.796461 5.476695 6.717362 6.986937 9.680321 4.396476 0.000000 4.896851 4.099183 3.781529 2.586797 5.036363 4.463048 2.154800 2.136953 3.404811 1.083729 3.390021 3.861861 2.716752 6.241210 5.627359 4.282741 0.000000 4.962302 4.135489 3.208905 2.671587 2.797736 4.515402 3.903699 2.149645 3.412953 3.399576 1.082796 2.157809 5.409196 4.959008 2.998400 5.565920 4.279423 0.000000 2.979841 5.704908 5.341897 4.551782 5.169416 6.753135 3.423445 3.362613 2.164117 3.859264 2.129605 1.081073 4.710465 2.524613 5.428097 7.596202 4.942561 2.457349 0.000000 2.947104 6.216748 6.599844 5.585825 7.583521 7.680359 2.159984 4.439267 2.873218 3.239684 4.839217 4.190305 1.095157 4.715424 8.296189 7.622129 3.477467 5.903933 4.962590 0.000000 2.941861 7.005662 6.905688 5.571625 7.808578 7.826839 2.159406 4.439674 2.870406 3.243117 4.838278 4.188325 1.095185 4.696108 8.229666 7.750529 3.484447 5.901926 4.959819 1.761425 0.000000 4.127094 5.932419 6.011495 4.840109 7.190124 6.785639 2.150668 3.982944 3.448581 2.596569 4.812199 4.587207 1.090755 5.866631 7.793063 6.489004 2.340607 5.871985 5.557814 1.769363 1.769708 0.000000 2.442154 7.194781 7.291374 6.588409 7.216264 8.789769 4.423224 5.282682 3.066208 5.356865 4.256337 2.964351 5.203758 1.090517 7.636743 9.537561 6.382613 4.675222 2.302201 5.028596 5.313902 6.236956 0.000000 2.356954 8.656135 8.675832 7.747737 8.715399 10.094427 5.000897 6.375522 3.766488 6.178222 5.499836 4.113425 5.385929 1.090996 9.024276 10.712806 7.129138 6.046971 3.603724 5.182476 5.160218 6.476125 1.776860 0.000000 2.440661 7.880850 7.557094 6.556885 7.447123 8.899821 4.402157 5.265588 3.054692 5.335911 4.248508 2.962735 5.179406 1.090582 7.556081 9.616821 6.359356 4.671617 2.319099 5.311527 4.985057 6.208831 1.792401 1.777138 0.000000 8.220430 4.969612 3.534582 4.001103 2.040941 3.999727 6.908262 4.621004 6.648566 6.001527 4.230245 5.416785 8.370301 8.050503 1.087395 5.417046 6.519822 3.262539 5.536529 8.940006 8.906661 8.596527 7.664642 9.112227 7.623834 0.000000 7.161696 4.662886 2.903990 2.664766 2.100975 3.355003 5.588451 3.305186 5.507226 4.618758 3.171945 4.445252 6.995500 7.266279 1.090290 4.560295 5.089865 2.474937 4.808305 7.700889 7.452932 7.161746 7.089320 8.343477 6.807002 1.786910 0.000000 8.772000 4.758085 2.995254 3.486788 2.097530 2.734013 6.962645 4.558561 7.056550 5.809177 4.695960 6.047608 8.301083 8.940806 1.090004 4.034565 6.042899 4.009750 6.447371 8.982213 8.865211 8.303920 8.677397 10.026934 8.543856 1.789030 1.794292 0.000000 9.766311 4.577360 3.536660 3.981167 4.502592 2.038495 7.179767 5.318134 8.017274 5.787914 6.383602 7.662711 7.966600 10.650405 4.787960 1.087443 5.251864 6.382087 8.512454 8.643229 8.680939 7.430855 10.522739 11.691789 10.528551 5.776189 5.022815 4.189515 0.000000 8.168271 3.986883 2.946732 2.750287 4.259607 2.095793 5.512665 3.908260 6.463698 4.138841 5.145215 6.298612 6.221382 9.194190 4.645571 1.090755 3.514353 5.395726 7.242916 6.944300 6.910592 5.670890 9.165474 10.200775 9.112365 5.719509 4.549169 4.392093 1.787818 0.000000 8.905914 3.253618 2.941082 3.583537 4.298667 2.097367 6.319154 4.705643 7.220030 4.990827 5.841087 7.004459 7.016522 9.888659 5.082780 1.091117 4.411259 6.002814 7.902255 7.522892 7.877400 6.469560 9.685627 10.895633 9.941965 6.044245 5.328332 4.820045 1.786629 1.794284 0.000000 C10H15O3PS2 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 0 263.2089609999999 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;4;5;6;3;1;2;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nS0S0P0O0O0O0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.5344,-.0369,.143;2.183,-.5302,2.0704;2.4997,.1478,.2789;1.3516,-.203,-.8248;2.6874,1.7342,.2433;3.793,-.3587,-.5184;-2.1397,-1.2725,-.3646;-.0239,-.1173,-.5549;-2.7666,-.0268,-.1253;-.7603,-1.2937,-.5735;-.6271,1.1083,-.3213;-2.0037,1.1465,-.1058;-2.9235,-2.5578,-.3934;-4.9439,1.7246,.3695;2.8398,2.4629,-1.0144;4.0069,-1.7706,-.8033;-.2506,-2.2327,-.755;-.0404,2.0183,-.3096;-2.4658,2.1069,.0753;-3.4296,-2.7369,.5612;-3.6973,-2.534,-1.1679;-2.2689,-3.407,-.594;-4.4472,2.1397,1.2471;-6.0234,1.7496,.5256;-4.6984,2.3063,-.5197;2.8256,3.5158,-.7428;2.0084,2.2334,-1.6812;3.7909,2.2013,-1.4783;4.9526,-1.8215,-1.3375;3.1977,-2.1503,-1.4284;4.07,-2.3344,.1287; 0.7799249 0.1893782 0.1738054 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= 466 RedAO= T EigKep= 1.30D-06 NBF= 466 NBsUse= 465 1.00D-06 EigRej= 5.18D-07 NBFU= 465 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= 477 477 477 477 477 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1753.85705208287 -1753.85705208 1 1.749582658973e+03 -7.195492407964e+03 2.166422574317e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415103721 LenY= 1414870915 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. PT457.900S 2024-09-19T14:21:09.000 -88.85440 -88.81748 -77.21360 -19.17574 -19.16970 -19.16903 -10.24357 -10.22623 -10.22536 -10.21215 -10.19535 -10.19087 -10.18310 -10.18117 -10.17952 -10.16390 -7.94036 -7.90549 -6.69378 -5.90431 -5.90021 -5.89451 -5.87004 -5.86207 -5.86192 -4.85637 -4.85580 -4.85384 -1.11271 -1.06015 -1.04935 -0.87699 -0.80601 -0.78236 -0.77138 -0.73933 -0.71166 -0.70064 -0.69500 -0.66271 -0.62165 -0.60543 -0.56490 -0.54232 -0.52877 -0.49735 -0.49508 -0.48393 -0.46991 -0.46371 -0.45388 -0.44924 -0.44708 -0.43152 -0.42020 -0.41900 -0.41069 -0.40015 -0.39243 -0.38383 -0.37378 -0.36213 -0.35870 -0.35454 -0.34601 -0.33641 -0.32495 -0.31983 -0.28902 -0.26307 -0.25800 -0.25735 -0.21532 -0.02260 -0.01993 -0.00192 0.00504 0.01220 0.01356 0.01973 0.02400 0.03293 0.03577 0.03732 0.04228 0.04547 0.04876 0.04995 0.05242 0.05552 0.06244 0.06482 0.07049 0.07401 0.07655 0.07872 0.08370 0.08437 0.09284 0.09558 0.09905 0.10196 0.10795 0.10921 0.10970 0.11784 0.11916 0.12403 0.12944 0.13008 0.13487 0.13868 0.14447 0.14851 0.14954 0.15420 0.15623 0.16296 0.16441 0.17143 0.17710 0.18118 0.18451 0.18903 0.19285 0.19733 0.19947 0.20090 0.20152 0.20845 0.21175 0.21397 0.21956 0.22007 0.22410 0.22827 0.23688 0.24108 0.24198 0.24357 0.25216 0.25404 0.25634 0.26345 0.27083 0.27271 0.27756 0.28474 0.28633 0.29092 0.29759 0.30201 0.30343 0.31308 0.31681 0.31776 0.32097 0.32590 0.33242 0.33673 0.34173 0.34503 0.35257 0.35489 0.35894 0.36660 0.37205 0.37512 0.38802 0.38957 0.39752 0.40033 0.40685 0.41180 0.41724 0.43345 0.44223 0.45909 0.46366 0.47075 0.47875 0.48780 0.49786 0.50399 0.51688 0.52687 0.53953 0.54605 0.55644 0.55990 0.56748 0.58053 0.58876 0.60020 0.60420 0.60899 0.61294 0.62136 0.62278 0.63071 0.64792 0.64816 0.65738 0.66401 0.66647 0.67079 0.67870 0.68065 0.68985 0.69730 0.69997 0.70781 0.71951 0.72412 0.72882 0.73451 0.74433 0.76309 0.76988 0.78848 0.78970 0.79531 0.81507 0.83270 0.83646 0.83971 0.84669 0.85354 0.86001 0.86734 0.87568 0.89426 0.91029 0.91418 0.92034 0.92792 0.93523 0.94772 0.95309 0.96404 0.97312 0.98533 0.98747 0.99952 1.00875 1.01674 1.02464 1.03395 1.04055 1.04675 1.05946 1.09232 1.10423 1.10951 1.11402 1.11720 1.12368 1.13452 1.16888 1.17550 1.18883 1.19982 1.20994 1.24334 1.25263 1.26907 1.27508 1.29840 1.31404 1.33390 1.35374 1.37870 1.38584 1.42537 1.44055 1.44962 1.45617 1.46319 1.46911 1.49039 1.50629 1.51400 1.53528 1.54260 1.54627 1.56027 1.56525 1.57157 1.57951 1.58470 1.59160 1.59971 1.60469 1.61412 1.61889 1.63486 1.64462 1.65913 1.66589 1.68084 1.68385 1.69031 1.69585 1.70513 1.71409 1.73456 1.74427 1.75260 1.75913 1.77605 1.78769 1.79835 1.80475 1.80991 1.81666 1.81919 1.85876 1.88184 1.89599 1.91425 1.92194 1.93424 1.95198 1.96665 1.97157 1.97943 1.99338 2.01526 2.02694 2.02844 2.03378 2.04194 2.06654 2.07866 2.11308 2.12349 2.14768 2.16013 2.16900 2.17704 2.19598 2.19713 2.21019 2.24620 2.25225 2.28986 2.31007 2.36826 2.39963 2.41542 2.43857 2.45290 2.46109 2.47396 2.49705 2.50050 2.50212 2.51621 2.52309 2.53010 2.53582 2.54448 2.55212 2.57302 2.58416 2.58807 2.59958 2.62831 2.64522 2.66188 2.68678 2.69059 2.69840 2.72484 2.74869 2.76508 2.77159 2.78963 2.79494 2.80564 2.81600 2.83211 2.84888 2.87878 2.90544 2.91576 2.93510 2.94470 2.95144 2.96026 2.97116 2.99263 3.02644 3.04101 3.05600 3.07321 3.08780 3.10084 3.10833 3.17011 3.18112 3.22094 3.24132 3.27443 3.29551 3.37511 3.41369 3.42270 3.44963 3.56487 3.63047 3.67326 3.74522 3.75173 3.78834 3.79421 3.79461 3.80971 3.81390 3.82139 3.89012 3.97297 4.00853 4.08972 4.14531 4.18033 4.34019 4.84429 5.00947 5.02782 5.04205 5.09378 5.10165 5.22143 5.43265 5.46262 5.64669 7.22731 7.98040 7.99924 13.94572 13.96165 14.02669 17.32282 17.36058 17.37986 17.48966 17.53138 17.54417 23.55550 23.90365 23.90857 23.91548 23.91849 23.92584 23.98728 24.04202 24.09613 24.17920 49.88136 49.88804 49.92977 163.34136 189.17231 189.18487 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 C C C C C C C C C C H H H H H H H H H H H H H H H -0.623602 -0.203271 0.121227 -0.221300 -0.130754 -0.251040 0.576995 -0.559848 -0.114650 -0.676301 0.516443 0.199462 -0.291534 -0.538829 -0.399406 -0.267880 0.164175 0.186525 0.181365 0.182732 0.183767 0.166524 0.206026 0.207994 0.204855 0.193131 0.204604 0.195022 0.191133 0.198090 0.198341 -0.00000 -0.9677 1.8037 -5.4634 5.8342 -107.2527 -97.2865 -128.1336 -11.2843 -16.6210 0.3118 3.6382 13.6044 -17.2427 -11.2843 -16.6210 0.3118 23.6095 18.3612 -23.1669 16.4044 29.1955 -40.6755 5.8050 5.1948 -24.1436 -9.0475 -6082.9335 -1243.9266 -715.3124 -371.9685 -251.1132 12.7481 -4.7056 -76.4387 -1.1257 -1083.4348 -1241.7883 -335.9905 31.0017 -67.0634 -0.0696 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON31 ALCAMI 2024-09-19T00:00:00.000 0 Wavefunction Fenthion CONF31 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1753.8570521 RMSD=4.944e-09 Dipole=-0.3752346,0.2396351,2.251774 Quadrupole=1.7461354,7.3399459,-9.0860813,12.539582,7.9858767,-8.3286773 PG=C01 [X(C10H15O3P1S2)] 0 -4.5154350052 -0.3057763327 -0.1287902272 0 2.197048475 -0.381257252 -2.1332611369 0 2.521374225 -0.2333486686 -0.2247825118 0 1.3474623373 0.4983684711 0.6388017126 0 2.7740214525 -1.6497779988 0.4702577309 0 3.7836513519 0.6144140072 0.2780997215 0 -2.1796276241 1.1286793288 -0.2019801538 0 -0.0201858423 0.2495569019 0.4393429337 0 -2.7518201147 -0.1280355316 0.1065382573 0 -0.8047333744 1.2935996157 -0.0309277323 0 -0.5696798818 -0.9855323376 0.7444953829 0 -1.9410108757 -1.1684497498 0.5745731172 0 -3.0160965912 2.273742107 -0.7083234119 0 -4.8492924338 -2.0159938309 0.4057547935 0 2.9422880472 -1.7781444948 1.9163782435 0 3.9357918188 2.0235601368 -0.0556743567 0 -0.3363095155 2.2429717313 -0.2627480206 0 0.0542235719 -1.791246218 1.110579239 0 -2.3609798645 -2.1350702325 0.8153819904 0 -3.5184627935 2.0154058653 -1.6465450871 0 -3.7969864869 2.5436019346 0.0105760376 0 -2.3994792193 3.1557297148 -0.8861621313 0 -4.3260130473 -2.7388233633 -0.2210820321 0 -5.9250025387 -2.1495484616 0.2821277311 0 -4.5899611607 -2.1612330237 1.455050898 0 2.9745689784 -2.847579682 2.1105294771 0 2.0946091002 -1.325898978 2.4317868689 0 3.8764182685 -1.3064744712 2.2213987539 0 4.8725941468 2.333261306 0.4015116812 0 3.1046315643 2.5955164124 0.3587950679 0 3.9860902196 2.1477500779 -1.1385331921 Gaussian 16 19-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(C10H15O3PS2)] 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 0 263.2089609999999 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;4;5;6;3;1;2;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nS0S0P0O0O0O0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.5154,-.3058,-.1288;2.197,-.3813,-2.1333;2.5214,-.2333,-.2248;1.3475,.4984,.6388;2.774,-1.6498,.4703;3.7837,.6144,.2781;-2.1796,1.1287,-.202;-.0202,.2496,.4393;-2.7518,-.128,.1065;-.8047,1.2936,-.0309;-.5697,-.9855,.7445;-1.941,-1.1684,.5746;-3.0161,2.2737,-.7083;-4.8493,-2.016,.4058;2.9423,-1.7781,1.9164;3.9358,2.0236,-.0557;-.3363,2.243,-.2627;.0542,-1.7912,1.1106;-2.361,-2.1351,.8154;-3.5185,2.0154,-1.6465;-3.797,2.5436,.0106;-2.3995,3.1557,-.8862;-4.326,-2.7388,-.2211;-5.925,-2.1495,.2821;-4.59,-2.1612,1.4551;2.9746,-2.8476,2.1105;2.0946,-1.3259,2.4318;3.8764,-1.3065,2.2214;4.8726,2.3333,.4015;3.1046,2.5955,.3588;3.9861,2.1477,-1.1385; 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 Fenthion CONF31 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 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 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 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 482 A 466 A 466 738 482 73 73 1525.6490995226 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 -0.0317173610 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 7.005786 0.000000 7.037837 1.941483 0.000000 5.967362 3.029830 1.630723 0.000000 7.436489 2.953024 1.597868 2.584185 0.000000 8.359853 3.053413 1.601542 2.465480 2.486532 0.000000 2.742082 5.016478 4.894391 3.680295 5.719298 6.004635 0.000000 4.564914 3.454323 2.670915 1.404333 3.378761 3.824696 2.418127 0.000000 1.788102 5.438026 5.284642 4.180885 5.743076 6.579746 1.414892 2.777618 0.000000 4.041892 4.029348 3.664989 2.390162 4.660702 4.648663 1.395275 1.388054 2.414765 0.000000 4.098009 4.037501 3.325642 2.426637 3.420054 4.661421 2.820929 1.385824 2.429820 2.418879 0.000000 2.804743 5.007552 4.628851 3.687338 4.740684 6.003187 2.436550 2.391359 1.399618 2.778389 1.393873 0.000000 3.039373 6.021325 6.097778 4.899729 7.092851 7.068449 1.505733 3.793408 2.549976 2.511906 4.326489 3.827573 0.000000 1.822647 7.666152 7.609345 6.691494 7.632378 9.025689 4.169583 5.334240 2.837835 5.244288 4.414938 3.033963 4.796208 0.000000 7.871989 4.348132 2.673599 3.059115 1.461525 3.019302 6.258681 3.881940 6.198488 5.221856 3.786220 5.100860 7.668715 7.940232 0.000000 8.766664 3.622533 2.668860 3.083497 3.888409 1.456106 6.182279 4.363701 7.027078 4.796461 5.476695 6.717362 6.986937 9.680321 4.396476 0.000000 4.896851 4.099183 3.781529 2.586797 5.036363 4.463048 2.154800 2.136953 3.404811 1.083729 3.390021 3.861861 2.716752 6.241210 5.627359 4.282741 0.000000 4.962302 4.135489 3.208905 2.671587 2.797736 4.515402 3.903699 2.149645 3.412953 3.399576 1.082796 2.157809 5.409196 4.959008 2.998400 5.565920 4.279423 0.000000 2.979841 5.704908 5.341897 4.551782 5.169416 6.753135 3.423445 3.362613 2.164117 3.859264 2.129605 1.081073 4.710465 2.524613 5.428097 7.596202 4.942561 2.457349 0.000000 2.947104 6.216748 6.599844 5.585825 7.583521 7.680359 2.159984 4.439267 2.873218 3.239684 4.839217 4.190305 1.095157 4.715424 8.296189 7.622129 3.477467 5.903933 4.962590 0.000000 2.941861 7.005662 6.905688 5.571625 7.808578 7.826839 2.159406 4.439674 2.870406 3.243117 4.838278 4.188325 1.095185 4.696108 8.229666 7.750529 3.484447 5.901926 4.959819 1.761425 0.000000 4.127094 5.932419 6.011495 4.840109 7.190124 6.785639 2.150668 3.982944 3.448581 2.596569 4.812199 4.587207 1.090755 5.866631 7.793063 6.489004 2.340607 5.871985 5.557814 1.769363 1.769708 0.000000 2.442154 7.194781 7.291374 6.588409 7.216264 8.789769 4.423224 5.282682 3.066208 5.356865 4.256337 2.964351 5.203758 1.090517 7.636743 9.537561 6.382613 4.675222 2.302201 5.028596 5.313902 6.236956 0.000000 2.356954 8.656135 8.675832 7.747737 8.715399 10.094427 5.000897 6.375522 3.766488 6.178222 5.499836 4.113425 5.385929 1.090996 9.024276 10.712806 7.129138 6.046971 3.603724 5.182476 5.160218 6.476125 1.776860 0.000000 2.440661 7.880850 7.557094 6.556885 7.447123 8.899821 4.402157 5.265588 3.054692 5.335911 4.248508 2.962735 5.179406 1.090582 7.556081 9.616821 6.359356 4.671617 2.319099 5.311527 4.985057 6.208831 1.792401 1.777138 0.000000 8.220430 4.969612 3.534582 4.001103 2.040941 3.999727 6.908262 4.621004 6.648566 6.001527 4.230245 5.416785 8.370301 8.050503 1.087395 5.417046 6.519822 3.262539 5.536529 8.940006 8.906661 8.596527 7.664642 9.112227 7.623834 0.000000 7.161696 4.662886 2.903990 2.664766 2.100975 3.355003 5.588451 3.305186 5.507226 4.618758 3.171945 4.445252 6.995500 7.266279 1.090290 4.560295 5.089865 2.474937 4.808305 7.700889 7.452932 7.161746 7.089320 8.343477 6.807002 1.786910 0.000000 8.772000 4.758085 2.995254 3.486788 2.097530 2.734013 6.962645 4.558561 7.056550 5.809177 4.695960 6.047608 8.301083 8.940806 1.090004 4.034565 6.042899 4.009750 6.447371 8.982213 8.865211 8.303920 8.677397 10.026934 8.543856 1.789030 1.794292 0.000000 9.766311 4.577360 3.536660 3.981167 4.502592 2.038495 7.179767 5.318134 8.017274 5.787914 6.383602 7.662711 7.966600 10.650405 4.787960 1.087443 5.251864 6.382087 8.512454 8.643229 8.680939 7.430855 10.522739 11.691789 10.528551 5.776189 5.022815 4.189515 0.000000 8.168271 3.986883 2.946732 2.750287 4.259607 2.095793 5.512665 3.908260 6.463698 4.138841 5.145215 6.298612 6.221382 9.194190 4.645571 1.090755 3.514353 5.395726 7.242916 6.944300 6.910592 5.670890 9.165474 10.200775 9.112365 5.719509 4.549169 4.392093 1.787818 0.000000 8.905914 3.253618 2.941082 3.583537 4.298667 2.097367 6.319154 4.705643 7.220030 4.990827 5.841087 7.004459 7.016522 9.888659 5.082780 1.091117 4.411259 6.002814 7.902255 7.522892 7.877400 6.469560 9.685627 10.895633 9.941965 6.044245 5.328332 4.820045 1.786629 1.794284 0.000000 C10H15O3PS2 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 0 263.2089609999999 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;4;5;6;3;1;2;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nS0S0P0O0O0O0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.5344,-.0369,.143;2.183,-.5302,2.0704;2.4997,.1478,.2789;1.3516,-.203,-.8248;2.6874,1.7342,.2433;3.793,-.3587,-.5184;-2.1397,-1.2725,-.3646;-.0239,-.1173,-.5549;-2.7666,-.0268,-.1253;-.7603,-1.2937,-.5735;-.6271,1.1083,-.3213;-2.0037,1.1465,-.1058;-2.9235,-2.5578,-.3934;-4.9439,1.7246,.3695;2.8398,2.4629,-1.0144;4.0069,-1.7706,-.8033;-.2506,-2.2327,-.755;-.0404,2.0183,-.3096;-2.4658,2.1069,.0753;-3.4296,-2.7369,.5612;-3.6973,-2.534,-1.1679;-2.2689,-3.407,-.594;-4.4472,2.1397,1.2471;-6.0234,1.7496,.5256;-4.6984,2.3063,-.5197;2.8256,3.5158,-.7428;2.0084,2.2334,-1.6812;3.7909,2.2013,-1.4783;4.9526,-1.8215,-1.3375;3.1977,-2.1503,-1.4284;4.07,-2.3344,.1287; 0.7799249 0.1893782 0.1738054 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= 466 RedAO= T EigKep= 1.30D-06 NBF= 466 NBsUse= 465 1.00D-06 EigRej= 5.18D-07 NBFU= 465 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= 477 477 477 477 477 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1753.85705208286 -1753.85705208 1 1.749582658973e+03 -7.195492407964e+03 2.166422574317e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415103721 LenY= 1414870915 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.5050 275.22 0.0340 0.000 70 75 -0.13820 71 75 -0.10775 73 74 0.67489 -1753.69149784 2 Singlet-A 4.8365 256.35 0.3364 0.000 73 75 0.68925 3 Singlet-A 5.0708 244.51 0.0205 0.000 73 76 0.47985 73 77 0.49565 4 Singlet-A 5.2809 234.78 0.0195 0.000 73 76 0.46388 73 77 -0.42346 73 79 -0.21287 73 80 -0.10444 73 81 -0.15751 5 Singlet-A 5.5051 225.22 0.0232 0.000 73 76 0.18055 73 77 -0.13840 73 78 0.28950 73 79 0.54723 73 80 0.20900 6 Singlet-A 5.6594 219.08 0.0122 0.000 71 75 -0.10523 73 77 0.17674 73 78 0.49743 73 79 -0.20116 73 81 -0.35608 7 Singlet-A 5.6827 218.18 0.0197 0.000 71 75 -0.32599 72 75 0.59188 72 76 0.12752 8 Singlet-A 5.7014 217.46 0.0014 0.000 71 74 -0.32557 72 74 0.60563 9 Singlet-A 5.7382 216.07 0.0101 0.000 69 74 0.11854 70 75 -0.20710 71 75 0.53562 72 75 0.26698 73 78 0.12576 10 Singlet-A 5.7820 214.43 0.0403 0.000 69 74 -0.14081 70 74 -0.29128 70 75 -0.21862 71 74 0.52481 72 74 0.22751 PT13666.400S 2024-09-19T14:53:43.000 -88.85440 -88.81748 -77.21360 -19.17574 -19.16970 -19.16903 -10.24357 -10.22623 -10.22536 -10.21215 -10.19535 -10.19087 -10.18310 -10.18117 -10.17952 -10.16390 -7.94036 -7.90549 -6.69378 -5.90431 -5.90021 -5.89451 -5.87004 -5.86207 -5.86192 -4.85637 -4.85580 -4.85384 -1.11271 -1.06015 -1.04935 -0.87699 -0.80601 -0.78236 -0.77138 -0.73933 -0.71166 -0.70064 -0.69500 -0.66271 -0.62165 -0.60543 -0.56490 -0.54232 -0.52877 -0.49735 -0.49508 -0.48393 -0.46991 -0.46371 -0.45388 -0.44924 -0.44708 -0.43152 -0.42020 -0.41900 -0.41069 -0.40015 -0.39243 -0.38383 -0.37378 -0.36213 -0.35870 -0.35454 -0.34601 -0.33641 -0.32495 -0.31983 -0.28902 -0.26307 -0.25800 -0.25735 -0.21532 -0.02260 -0.01993 -0.00192 0.00504 0.01220 0.01356 0.01973 0.02400 0.03293 0.03577 0.03732 0.04228 0.04547 0.04876 0.04995 0.05242 0.05552 0.06244 0.06482 0.07049 0.07401 0.07655 0.07872 0.08370 0.08437 0.09284 0.09558 0.09905 0.10196 0.10795 0.10921 0.10970 0.11784 0.11916 0.12403 0.12944 0.13008 0.13487 0.13868 0.14447 0.14851 0.14954 0.15420 0.15623 0.16296 0.16441 0.17143 0.17710 0.18118 0.18451 0.18903 0.19285 0.19733 0.19947 0.20090 0.20152 0.20845 0.21175 0.21397 0.21956 0.22007 0.22410 0.22827 0.23688 0.24108 0.24198 0.24357 0.25216 0.25404 0.25634 0.26345 0.27083 0.27271 0.27756 0.28474 0.28633 0.29092 0.29759 0.30201 0.30343 0.31308 0.31681 0.31776 0.32097 0.32590 0.33242 0.33673 0.34173 0.34503 0.35257 0.35489 0.35894 0.36660 0.37205 0.37512 0.38802 0.38957 0.39752 0.40033 0.40685 0.41180 0.41724 0.43345 0.44223 0.45909 0.46366 0.47075 0.47875 0.48780 0.49786 0.50399 0.51688 0.52687 0.53953 0.54605 0.55644 0.55990 0.56748 0.58053 0.58876 0.60020 0.60420 0.60899 0.61294 0.62136 0.62278 0.63071 0.64792 0.64816 0.65738 0.66401 0.66647 0.67079 0.67870 0.68065 0.68985 0.69730 0.69997 0.70781 0.71951 0.72412 0.72882 0.73451 0.74433 0.76309 0.76988 0.78848 0.78970 0.79531 0.81507 0.83270 0.83646 0.83971 0.84669 0.85354 0.86001 0.86734 0.87568 0.89426 0.91029 0.91418 0.92034 0.92792 0.93523 0.94772 0.95309 0.96404 0.97312 0.98533 0.98747 0.99952 1.00875 1.01674 1.02464 1.03395 1.04055 1.04675 1.05946 1.09232 1.10423 1.10951 1.11402 1.11720 1.12368 1.13452 1.16888 1.17550 1.18883 1.19982 1.20994 1.24334 1.25263 1.26907 1.27508 1.29840 1.31404 1.33390 1.35374 1.37870 1.38584 1.42537 1.44055 1.44962 1.45617 1.46319 1.46911 1.49039 1.50629 1.51400 1.53528 1.54260 1.54627 1.56027 1.56525 1.57157 1.57951 1.58470 1.59160 1.59971 1.60469 1.61412 1.61889 1.63486 1.64462 1.65913 1.66589 1.68084 1.68385 1.69031 1.69585 1.70513 1.71409 1.73456 1.74427 1.75260 1.75913 1.77605 1.78769 1.79835 1.80475 1.80991 1.81666 1.81919 1.85876 1.88184 1.89599 1.91425 1.92194 1.93424 1.95198 1.96665 1.97157 1.97943 1.99338 2.01526 2.02694 2.02844 2.03378 2.04194 2.06654 2.07866 2.11308 2.12349 2.14768 2.16013 2.16900 2.17704 2.19598 2.19713 2.21019 2.24620 2.25225 2.28986 2.31007 2.36826 2.39963 2.41542 2.43857 2.45290 2.46109 2.47396 2.49705 2.50050 2.50212 2.51621 2.52309 2.53010 2.53582 2.54448 2.55212 2.57302 2.58416 2.58807 2.59958 2.62831 2.64522 2.66188 2.68678 2.69059 2.69840 2.72484 2.74869 2.76508 2.77159 2.78963 2.79494 2.80564 2.81600 2.83211 2.84888 2.87878 2.90544 2.91576 2.93510 2.94470 2.95144 2.96026 2.97116 2.99263 3.02644 3.04101 3.05600 3.07321 3.08780 3.10084 3.10833 3.17011 3.18112 3.22094 3.24132 3.27443 3.29551 3.37511 3.41369 3.42270 3.44963 3.56487 3.63047 3.67326 3.74522 3.75173 3.78834 3.79421 3.79461 3.80971 3.81390 3.82139 3.89012 3.97297 4.00853 4.08972 4.14531 4.18033 4.34019 4.84429 5.00947 5.02782 5.04205 5.09378 5.10165 5.22143 5.43265 5.46262 5.64669 7.22731 7.98040 7.99924 13.94572 13.96165 14.02669 17.32282 17.36058 17.37986 17.48966 17.53138 17.54417 23.55550 23.90365 23.90857 23.91548 23.91849 23.92584 23.98728 24.04202 24.09613 24.17920 49.88136 49.88804 49.92977 163.34136 189.17231 189.18487 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 C C C C C C C C C C H H H H H H H H H H H H H H H -0.623602 -0.203271 0.121227 -0.221300 -0.130754 -0.251040 0.576995 -0.559848 -0.114650 -0.676300 0.516443 0.199462 -0.291534 -0.538829 -0.399406 -0.267880 0.164175 0.186525 0.181365 0.182732 0.183767 0.166524 0.206026 0.207994 0.204855 0.193131 0.204604 0.195022 0.191133 0.198090 0.198341 -0.00000 -0.9677 1.8037 -5.4634 5.8342 -107.2527 -97.2865 -128.1336 -11.2843 -16.6210 0.3118 3.6382 13.6044 -17.2427 -11.2843 -16.6210 0.3118 23.6095 18.3612 -23.1669 16.4044 29.1955 -40.6755 5.8050 5.1948 -24.1436 -9.0475 -6082.9335 -1243.9266 -715.3124 -371.9685 -251.1132 12.7481 -4.7056 -76.4387 -1.1257 -1083.4348 -1241.7883 -335.9905 31.0017 -67.0634 -0.0696 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON31 ALCAMI 2024-09-19T00:00:00.000 0 Electronic spectrum Fenthion CONF31 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1753.8570521 RMSD=6.308e-09 PG=C01 [X(C10H15O3P1S2)] 0 -4.5154350052 -0.3057763327 -0.1287902272 0 2.197048475 -0.381257252 -2.1332611369 0 2.521374225 -0.2333486686 -0.2247825118 0 1.3474623373 0.4983684711 0.6388017126 0 2.7740214525 -1.6497779988 0.4702577309 0 3.7836513519 0.6144140072 0.2780997215 0 -2.1796276241 1.1286793288 -0.2019801538 0 -0.0201858423 0.2495569019 0.4393429337 0 -2.7518201147 -0.1280355316 0.1065382573 0 -0.8047333744 1.2935996157 -0.0309277323 0 -0.5696798818 -0.9855323376 0.7444953829 0 -1.9410108757 -1.1684497498 0.5745731172 0 -3.0160965912 2.273742107 -0.7083234119 0 -4.8492924338 -2.0159938309 0.4057547935 0 2.9422880472 -1.7781444948 1.9163782435 0 3.9357918188 2.0235601368 -0.0556743567 0 -0.3363095155 2.2429717313 -0.2627480206 0 0.0542235719 -1.791246218 1.110579239 0 -2.3609798645 -2.1350702325 0.8153819904 0 -3.5184627935 2.0154058653 -1.6465450871 0 -3.7969864869 2.5436019346 0.0105760376 0 -2.3994792193 3.1557297148 -0.8861621313 0 -4.3260130473 -2.7388233633 -0.2210820321 0 -5.9250025387 -2.1495484616 0.2821277311 0 -4.5899611607 -2.1612330237 1.455050898 0 2.9745689784 -2.847579682 2.1105294771 0 2.0946091002 -1.325898978 2.4317868689 0 3.8764182685 -1.3064744712 2.2213987539 0 4.8725941468 2.333261306 0.4015116812 0 3.1046315643 2.5955164124 0.3587950679 0 3.9860902196 2.1477500779 -1.1385331921 Gaussian 16 19-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(C10H15O3PS2)] 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 0 263.2089609999999 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;4;5;6;3;1;2;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nS0S0P0O0O0O0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.5154,-.3058,-.1288;2.197,-.3813,-2.1333;2.5214,-.2333,-.2248;1.3475,.4984,.6388;2.774,-1.6498,.4703;3.7837,.6144,.2781;-2.1796,1.1287,-.202;-.0202,.2496,.4393;-2.7518,-.128,.1065;-.8047,1.2936,-.0309;-.5697,-.9855,.7445;-1.941,-1.1684,.5746;-3.0161,2.2737,-.7083;-4.8493,-2.016,.4058;2.9423,-1.7781,1.9164;3.9358,2.0236,-.0557;-.3363,2.243,-.2627;.0542,-1.7912,1.1106;-2.361,-2.1351,.8154;-3.5185,2.0154,-1.6465;-3.797,2.5436,.0106;-2.3995,3.1557,-.8862;-4.326,-2.7388,-.2211;-5.925,-2.1495,.2821;-4.59,-2.1612,1.4551;2.9746,-2.8476,2.1105;2.0946,-1.3259,2.4318;3.8764,-1.3065,2.2214;4.8726,2.3333,.4015;3.1046,2.5955,.3588;3.9861,2.1477,-1.1385; 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 Fenthion CONF31 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 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 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 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 879 A 783 A 783 1135 879 73 73 1525.6490995226 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 -0.0317173610 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 7.005786 0.000000 7.037837 1.941483 0.000000 5.967362 3.029830 1.630723 0.000000 7.436489 2.953024 1.597868 2.584185 0.000000 8.359853 3.053413 1.601542 2.465480 2.486532 0.000000 2.742082 5.016478 4.894391 3.680295 5.719298 6.004635 0.000000 4.564914 3.454323 2.670915 1.404333 3.378761 3.824696 2.418127 0.000000 1.788102 5.438026 5.284642 4.180885 5.743076 6.579746 1.414892 2.777618 0.000000 4.041892 4.029348 3.664989 2.390162 4.660702 4.648663 1.395275 1.388054 2.414765 0.000000 4.098009 4.037501 3.325642 2.426637 3.420054 4.661421 2.820929 1.385824 2.429820 2.418879 0.000000 2.804743 5.007552 4.628851 3.687338 4.740684 6.003187 2.436550 2.391359 1.399618 2.778389 1.393873 0.000000 3.039373 6.021325 6.097778 4.899729 7.092851 7.068449 1.505733 3.793408 2.549976 2.511906 4.326489 3.827573 0.000000 1.822647 7.666152 7.609345 6.691494 7.632378 9.025689 4.169583 5.334240 2.837835 5.244288 4.414938 3.033963 4.796208 0.000000 7.871989 4.348132 2.673599 3.059115 1.461525 3.019302 6.258681 3.881940 6.198488 5.221856 3.786220 5.100860 7.668715 7.940232 0.000000 8.766664 3.622533 2.668860 3.083497 3.888409 1.456106 6.182279 4.363701 7.027078 4.796461 5.476695 6.717362 6.986937 9.680321 4.396476 0.000000 4.896851 4.099183 3.781529 2.586797 5.036363 4.463048 2.154800 2.136953 3.404811 1.083729 3.390021 3.861861 2.716752 6.241210 5.627359 4.282741 0.000000 4.962302 4.135489 3.208905 2.671587 2.797736 4.515402 3.903699 2.149645 3.412953 3.399576 1.082796 2.157809 5.409196 4.959008 2.998400 5.565920 4.279423 0.000000 2.979841 5.704908 5.341897 4.551782 5.169416 6.753135 3.423445 3.362613 2.164117 3.859264 2.129605 1.081073 4.710465 2.524613 5.428097 7.596202 4.942561 2.457349 0.000000 2.947104 6.216748 6.599844 5.585825 7.583521 7.680359 2.159984 4.439267 2.873218 3.239684 4.839217 4.190305 1.095157 4.715424 8.296189 7.622129 3.477467 5.903933 4.962590 0.000000 2.941861 7.005662 6.905688 5.571625 7.808578 7.826839 2.159406 4.439674 2.870406 3.243117 4.838278 4.188325 1.095185 4.696108 8.229666 7.750529 3.484447 5.901926 4.959819 1.761425 0.000000 4.127094 5.932419 6.011495 4.840109 7.190124 6.785639 2.150668 3.982944 3.448581 2.596569 4.812199 4.587207 1.090755 5.866631 7.793063 6.489004 2.340607 5.871985 5.557814 1.769363 1.769708 0.000000 2.442154 7.194781 7.291374 6.588409 7.216264 8.789769 4.423224 5.282682 3.066208 5.356865 4.256337 2.964351 5.203758 1.090517 7.636743 9.537561 6.382613 4.675222 2.302201 5.028596 5.313902 6.236956 0.000000 2.356954 8.656135 8.675832 7.747737 8.715399 10.094427 5.000897 6.375522 3.766488 6.178222 5.499836 4.113425 5.385929 1.090996 9.024276 10.712806 7.129138 6.046971 3.603724 5.182476 5.160218 6.476125 1.776860 0.000000 2.440661 7.880850 7.557094 6.556885 7.447123 8.899821 4.402157 5.265588 3.054692 5.335911 4.248508 2.962735 5.179406 1.090582 7.556081 9.616821 6.359356 4.671617 2.319099 5.311527 4.985057 6.208831 1.792401 1.777138 0.000000 8.220430 4.969612 3.534582 4.001103 2.040941 3.999727 6.908262 4.621004 6.648566 6.001527 4.230245 5.416785 8.370301 8.050503 1.087395 5.417046 6.519822 3.262539 5.536529 8.940006 8.906661 8.596527 7.664642 9.112227 7.623834 0.000000 7.161696 4.662886 2.903990 2.664766 2.100975 3.355003 5.588451 3.305186 5.507226 4.618758 3.171945 4.445252 6.995500 7.266279 1.090290 4.560295 5.089865 2.474937 4.808305 7.700889 7.452932 7.161746 7.089320 8.343477 6.807002 1.786910 0.000000 8.772000 4.758085 2.995254 3.486788 2.097530 2.734013 6.962645 4.558561 7.056550 5.809177 4.695960 6.047608 8.301083 8.940806 1.090004 4.034565 6.042899 4.009750 6.447371 8.982213 8.865211 8.303920 8.677397 10.026934 8.543856 1.789030 1.794292 0.000000 9.766311 4.577360 3.536660 3.981167 4.502592 2.038495 7.179767 5.318134 8.017274 5.787914 6.383602 7.662711 7.966600 10.650405 4.787960 1.087443 5.251864 6.382087 8.512454 8.643229 8.680939 7.430855 10.522739 11.691789 10.528551 5.776189 5.022815 4.189515 0.000000 8.168271 3.986883 2.946732 2.750287 4.259607 2.095793 5.512665 3.908260 6.463698 4.138841 5.145215 6.298612 6.221382 9.194190 4.645571 1.090755 3.514353 5.395726 7.242916 6.944300 6.910592 5.670890 9.165474 10.200775 9.112365 5.719509 4.549169 4.392093 1.787818 0.000000 8.905914 3.253618 2.941082 3.583537 4.298667 2.097367 6.319154 4.705643 7.220030 4.990827 5.841087 7.004459 7.016522 9.888659 5.082780 1.091117 4.411259 6.002814 7.902255 7.522892 7.877400 6.469560 9.685627 10.895633 9.941965 6.044245 5.328332 4.820045 1.786629 1.794284 0.000000 C10H15O3PS2 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 0 263.2089609999999 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;4;5;6;3;1;2;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nS0S0P0O0O0O0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.5344,-.0369,.143;2.183,-.5302,2.0704;2.4997,.1478,.2789;1.3516,-.203,-.8248;2.6874,1.7342,.2433;3.793,-.3587,-.5184;-2.1397,-1.2725,-.3646;-.0239,-.1173,-.5549;-2.7666,-.0268,-.1253;-.7603,-1.2937,-.5735;-.6271,1.1083,-.3213;-2.0037,1.1465,-.1058;-2.9235,-2.5578,-.3934;-4.9439,1.7246,.3695;2.8398,2.4629,-1.0144;4.0069,-1.7706,-.8033;-.2506,-2.2327,-.755;-.0404,2.0183,-.3096;-2.4658,2.1069,.0753;-3.4296,-2.7369,.5612;-3.6973,-2.534,-1.1679;-2.2689,-3.407,-.594;-4.4472,2.1397,1.2471;-6.0234,1.7496,.5256;-4.6984,2.3063,-.5197;2.8256,3.5158,-.7428;2.0084,2.2334,-1.6812;3.7909,2.2013,-1.4783;4.9526,-1.8215,-1.3375;3.1977,-2.1503,-1.4284;4.07,-2.3344,.1287; 0.7799249 0.1893782 0.1738054 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= 783 RedAO= T EigKep= 1.03D-06 NBF= 783 NBsUse= 780 1.00D-06 EigRej= 9.27D-07 NBFU= 780 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= 866 866 866 866 866 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1753.86130999305 -1753.94434512499 -0.083035131934 -1753.94239141837 0.001953706617 -1753.94659932005 -0.004207901678 -1753.94663595290 -0.000036632851 -1753.94663880604 -0.000002853145 -1753.94663935751 -0.000000551463 -1753.94663940932 -0.000000051816 -1753.94663941193 -0.000000002604 -1753.94663941262 -0.000000000692 -1753.94663941268 -0.000000000059 -1753.94663941265 0.000000000025 -1753.94663941 12 1.749253407314e+03 -7.195890423442e+03 2.167060254124e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414017149 LenY= 1413243629 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. PT13600.100S 2024-09-19T15:26:17.000 -88.85315 -88.81402 -77.19731 -19.17312 -19.16707 -19.16637 -10.24085 -10.22334 -10.22258 -10.20973 -10.19372 -10.18839 -10.18107 -10.17873 -10.17727 -10.16229 -7.93786 -7.90153 -6.67355 -5.90147 -5.89778 -5.89277 -5.86506 -5.85875 -5.85862 -4.83660 -4.83601 -4.83383 -1.10398 -1.05368 -1.04279 -0.87393 -0.80200 -0.78002 -0.76396 -0.73584 -0.70714 -0.69578 -0.69323 -0.65923 -0.61775 -0.60278 -0.56174 -0.53824 -0.52396 -0.49472 -0.49215 -0.48120 -0.46803 -0.46179 -0.45204 -0.44730 -0.44524 -0.43060 -0.41941 -0.41712 -0.40881 -0.39705 -0.39062 -0.38198 -0.37159 -0.36054 -0.35684 -0.35230 -0.34424 -0.33458 -0.32333 -0.31839 -0.28794 -0.26210 -0.25692 -0.25626 -0.21421 -0.02265 -0.01941 -0.00219 0.00385 0.01167 0.01346 0.01938 0.02278 0.03222 0.03436 0.03655 0.04096 0.04347 0.04773 0.04859 0.05088 0.05297 0.06096 0.06372 0.06913 0.07272 0.07441 0.07660 0.08222 0.08276 0.09014 0.09373 0.09660 0.10031 0.10585 0.10753 0.10821 0.11555 0.11797 0.12140 0.12653 0.12816 0.13235 0.13742 0.14037 0.14336 0.14694 0.15125 0.15266 0.15878 0.16080 0.16613 0.17292 0.17584 0.17809 0.17935 0.18789 0.19003 0.19256 0.19495 0.19707 0.20000 0.20394 0.20681 0.21122 0.21393 0.21844 0.21989 0.22680 0.22927 0.23325 0.23497 0.24430 0.24540 0.24717 0.24999 0.25393 0.26228 0.26573 0.26985 0.27444 0.27752 0.27835 0.28350 0.28731 0.28800 0.29002 0.29728 0.29848 0.30013 0.30280 0.30853 0.31048 0.31440 0.31896 0.32257 0.32883 0.33018 0.33600 0.33662 0.34403 0.34759 0.34982 0.35926 0.36589 0.36859 0.37206 0.37584 0.38189 0.38498 0.38884 0.39057 0.39664 0.40875 0.41247 0.41934 0.42259 0.42641 0.43097 0.43213 0.43983 0.44121 0.45000 0.45058 0.45365 0.46379 0.46743 0.47455 0.47757 0.48213 0.48913 0.49675 0.50132 0.50576 0.50956 0.51682 0.51927 0.52158 0.53099 0.53995 0.54182 0.54477 0.54673 0.54899 0.55560 0.56699 0.57417 0.57619 0.57861 0.58402 0.59053 0.59599 0.59825 0.60344 0.61005 0.61955 0.62444 0.63141 0.63426 0.64108 0.64687 0.64793 0.65115 0.65458 0.66711 0.67757 0.67848 0.68083 0.68865 0.69634 0.70218 0.70626 0.71129 0.71437 0.71921 0.72874 0.73181 0.73892 0.74729 0.74892 0.75295 0.75697 0.76908 0.77786 0.78272 0.79085 0.79450 0.80298 0.80833 0.81508 0.82496 0.82829 0.83040 0.83832 0.84283 0.84645 0.85601 0.86063 0.87180 0.87366 0.88455 0.88532 0.88711 0.90232 0.90963 0.91922 0.92350 0.93338 0.93812 0.94794 0.94976 0.96261 0.96377 0.97246 0.97871 0.98592 0.99973 1.00306 1.00818 1.01801 1.02332 1.02904 1.03819 1.04737 1.05230 1.05744 1.06383 1.07194 1.08465 1.09007 1.09079 1.09447 1.10704 1.10962 1.11169 1.11967 1.12442 1.12880 1.13564 1.13735 1.14551 1.14848 1.15209 1.16085 1.16277 1.16741 1.17261 1.17533 1.17619 1.18475 1.19119 1.19968 1.20592 1.20805 1.21273 1.22102 1.22454 1.23362 1.23607 1.24323 1.24645 1.25900 1.26588 1.26808 1.27810 1.28437 1.29116 1.29555 1.30544 1.30877 1.31302 1.32364 1.32847 1.33476 1.34502 1.35062 1.35247 1.35923 1.36329 1.36840 1.37461 1.38252 1.39046 1.39414 1.39898 1.40151 1.40518 1.41096 1.41681 1.42159 1.43487 1.44710 1.44875 1.46468 1.47375 1.47941 1.48521 1.48954 1.50500 1.50941 1.52052 1.52693 1.53577 1.53788 1.56068 1.56901 1.57489 1.57910 1.58926 1.59360 1.61804 1.62231 1.63754 1.64179 1.66327 1.67960 1.68193 1.69900 1.70418 1.70501 1.72019 1.73112 1.73651 1.75182 1.76219 1.78006 1.78673 1.80068 1.80924 1.83204 1.83956 1.84534 1.85742 1.85893 1.87091 1.87423 1.89427 1.90281 1.90910 1.91557 1.92855 1.93420 1.94981 1.95902 1.96967 1.97720 1.98823 2.00233 2.01424 2.02715 2.03295 2.04024 2.04351 2.05534 2.06482 2.07013 2.07203 2.08394 2.08778 2.09202 2.10580 2.10896 2.11584 2.12890 2.13821 2.15229 2.16241 2.18276 2.18563 2.19160 2.21285 2.23216 2.24190 2.25300 2.26353 2.27619 2.27830 2.29056 2.30957 2.33085 2.35212 2.35642 2.37571 2.39783 2.40224 2.43202 2.44109 2.44430 2.45389 2.46013 2.47405 2.51381 2.52171 2.53638 2.57700 2.59973 2.64672 2.66311 2.69478 2.70133 2.72851 2.73619 2.75014 2.76685 2.77550 2.79295 2.79745 2.80026 2.81005 2.82841 2.84185 2.85594 2.86333 2.87934 2.89187 2.89825 2.90639 2.92811 2.93080 2.93184 2.94107 2.94927 2.95375 2.96033 2.96614 2.97933 2.98547 2.98904 3.01215 3.01789 3.03991 3.05653 3.06732 3.07366 3.09411 3.10012 3.10929 3.12668 3.13020 3.13496 3.15063 3.15633 3.18091 3.20972 3.23069 3.25249 3.25746 3.26318 3.27466 3.30363 3.30753 3.31034 3.31940 3.33118 3.34390 3.35001 3.35183 3.35613 3.36446 3.36695 3.38681 3.40578 3.41693 3.43108 3.44294 3.47163 3.49489 3.50738 3.51592 3.52041 3.52832 3.53999 3.54412 3.55509 3.56029 3.57441 3.58253 3.59690 3.60507 3.61245 3.61628 3.63250 3.64275 3.66131 3.69455 3.70321 3.72009 3.73145 3.74959 3.75312 3.75808 3.77275 3.78595 3.78985 3.81408 3.84648 3.87570 3.87953 3.90036 3.91627 3.92288 3.95984 3.97980 4.02375 4.07466 4.08071 4.13363 4.14717 4.17068 4.17551 4.19510 4.20344 4.23191 4.25142 4.25855 4.26277 4.26893 4.27117 4.28182 4.28970 4.29294 4.30532 4.31403 4.32176 4.33517 4.34884 4.36068 4.37075 4.37963 4.38353 4.39828 4.41453 4.42266 4.42467 4.43112 4.44235 4.45451 4.46430 4.46996 4.47526 4.47836 4.48967 4.49685 4.52176 4.53523 4.54476 4.55805 4.56823 4.58236 4.59841 4.64751 4.70083 4.70696 4.72704 4.73871 4.74389 4.75691 4.77749 4.78967 4.84630 4.84720 4.85924 4.87061 4.90023 4.95050 5.01601 5.02470 5.05174 5.07704 5.09290 5.10932 5.11343 5.13125 5.18190 5.20012 5.23327 5.25016 5.25330 5.27766 5.27800 5.29323 5.31280 5.38670 5.41298 5.43353 5.44359 5.45780 5.50291 5.54504 5.55848 5.57264 5.59774 5.61340 5.63412 5.66505 5.67658 5.68709 5.74274 5.75791 5.76378 5.78397 5.79810 5.80587 5.81749 5.83202 5.85530 5.86382 5.91400 5.95169 5.96350 5.98394 6.12590 6.22206 6.30255 6.34818 6.36582 6.41705 6.61585 6.69229 7.11528 7.14101 7.14737 7.16126 7.18591 7.19452 7.20206 7.26899 7.27703 7.28104 7.32472 7.33027 7.33479 7.34118 7.34950 7.35472 7.37509 7.42718 7.44822 7.49288 7.52151 7.54466 7.57791 7.62233 7.63900 7.66753 7.76636 7.78776 7.86281 7.86844 7.88090 7.91105 7.92247 7.93272 7.93504 7.94122 7.94807 8.01423 8.08078 8.10973 8.11996 8.12718 8.14037 8.20259 8.24568 8.28071 8.29478 8.34178 8.46259 8.57375 8.61018 8.68894 9.37982 14.22841 14.25715 14.28466 14.37143 14.38346 14.40827 14.42910 14.43732 14.44946 14.46521 14.47779 14.60701 14.68470 14.77832 14.80179 14.87116 14.89223 15.01222 17.49305 17.50445 17.52489 17.81231 17.96166 18.00703 23.97783 24.17882 24.25788 24.26531 24.44477 24.91876 24.97141 25.33521 25.40569 25.78152 50.12780 50.14214 50.21723 164.34299 189.38210 189.67506 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 C C C C C C C C C C H H H H H H H H H H H H H H H -0.476457 -0.683619 1.087400 -0.738889 -0.493561 -0.577619 0.646895 0.754884 0.355614 -0.630527 -0.028446 -0.560820 -0.682859 -0.455476 -0.159112 -0.086347 0.157530 0.181158 0.162777 0.192786 0.192857 0.149440 0.203238 0.180302 0.204429 0.172725 0.212298 0.183293 0.169565 0.185798 0.180745 -0.00000 -0.7986 1.8875 -5.4554 5.8277 -106.3386 -97.2122 -127.2276 -10.6204 -16.4975 0.5195 3.9208 13.0473 -16.9681 -10.6204 -16.4975 0.5195 29.0654 19.5918 -23.3666 16.7048 31.0290 -40.4542 6.2461 5.1659 -22.8710 -8.3936 -6045.2376 -1247.3011 -714.0140 -361.1216 -248.2068 14.8643 -3.4805 -75.8226 -0.1308 -1083.5351 -1235.6058 -336.0641 31.7726 -63.7792 0.2465 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON31 ALCAMI 2024-09-19T00:00:00.000 0 Single Point Fenthion CONF31 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1753.9466394 RMSD=3.434e-09 Dipole=-0.3073393,0.2112335,2.262242 Quadrupole=1.9981104,7.1113335,-9.1094439,12.0738958,8.0930383,-7.9850267 PG=C01 [X(C10H15O3P1S2)] 0 -4.5154350052 -0.3057763327 -0.1287902272 0 2.197048475 -0.381257252 -2.1332611369 0 2.521374225 -0.2333486686 -0.2247825118 0 1.3474623373 0.4983684711 0.6388017126 0 2.7740214525 -1.6497779988 0.4702577309 0 3.7836513519 0.6144140072 0.2780997215 0 -2.1796276241 1.1286793288 -0.2019801538 0 -0.0201858423 0.2495569019 0.4393429337 0 -2.7518201147 -0.1280355316 0.1065382573 0 -0.8047333744 1.2935996157 -0.0309277323 0 -0.5696798818 -0.9855323376 0.7444953829 0 -1.9410108757 -1.1684497498 0.5745731172 0 -3.0160965912 2.273742107 -0.7083234119 0 -4.8492924338 -2.0159938309 0.4057547935 0 2.9422880472 -1.7781444948 1.9163782435 0 3.9357918188 2.0235601368 -0.0556743567 0 -0.3363095155 2.2429717313 -0.2627480206 0 0.0542235719 -1.791246218 1.110579239 0 -2.3609798645 -2.1350702325 0.8153819904 0 -3.5184627935 2.0154058653 -1.6465450871 0 -3.7969864869 2.5436019346 0.0105760376 0 -2.3994792193 3.1557297148 -0.8861621313 0 -4.3260130473 -2.7388233633 -0.2210820321 0 -5.9250025387 -2.1495484616 0.2821277311 0 -4.5899611607 -2.1612330237 1.455050898 0 2.9745689784 -2.847579682 2.1105294771 0 2.0946091002 -1.325898978 2.4317868689 0 3.8764182685 -1.3064744712 2.2213987539 0 4.8725941468 2.333261306 0.4015116812 0 3.1046315643 2.5955164124 0.3587950679 0 3.9860902196 2.1477500779 -1.1385331921