Gaussian 16 GINC-BELVIS28 VALENTIN Optimization Phorate/ CONF794 water EM64L-G16RevC.01 6-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 30 30 69 69 420 (5D, 7F) 6-311+G(d,p) 84 84 C1[X(C7H17O2PS3)] C1[X(C7H17O2PS3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 243.24246099999993 0 1 AuxInfo=1/0/N:7;8;9;10;11;12;13;5;6;4;1;2;3;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30/rA:30nS0S0S0P0O0O0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5839,-1.1564,.7399;2.4243,.1796,-1.307;-2.0319,.2335,2.0991;-1.1584,-.0724,.4117;-.777,1.1937,-.4837;-1.9735,-.8438,-.7275;-.0976,2.3207,.1077;-2.7085,-2.0449,-.4039;1.3386,-1.1989,-.9301;3.7879,-.1878,-.1659;.2005,3.3118,-.9849;-4.1852,-1.7523,-.335;4.7934,.9472,-.1773;.8252,1.9822,.5838;-.7398,2.7603,.8733;-2.3516,-2.4747,.535;-2.4808,-2.7567,-1.196;1.8876,-2.1397,-.9754;.5606,-1.2478,-1.691;3.3783,-.3177,.838;4.2575,-1.1269,-.4625;.8643,2.8871,-1.7375;-.7108,3.6584,-1.4728;.697,4.1796,-.5506;-4.7268,-2.6799,-.1489;-4.4161,-1.059,.4732;-4.5518,-1.3329,-1.2718;5.2127,1.1099,-1.1706;4.3443,1.8813,.1608;5.6188,.7116,.4946; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/valentin/opt-b3lyp-pople.com-5009269/Gau-4219.inp" -scrdir="/temporal/valentin/opt-b3lyp-pople.com-5009269/" chk=/home/valentin/Almacen/Insecticides/Phorate/gaussian/water/CONF794/opt-b3ly #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 Phorate/ CONF794 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 32 32 32 31 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 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 1.0078250 1.0078250 0 0 0 1 0 0 0 0 0 0 0 0 0 1 1 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 (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 1 1 2 2 3 4 4 5 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 4 9 9 10 4 5 6 7 8 11 14 15 12 16 17 18 19 13 20 21 22 23 24 25 26 27 28 29 30 2.078 1.8331 1.7947 1.8157 1.9245 1.597 1.5992 1.4428 1.4449 1.505 1.0921 1.0917 1.5069 1.0926 1.0889 1.0902 1.0894 1.5163 1.092 1.0911 1.0897 1.0903 1.0901 1.0901 1.0895 1.0899 1.0904 1.0902 1.09 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 9 1 1 1 3 3 5 4 4 5 5 5 11 11 14 6 6 6 12 12 16 1 1 1 2 2 18 2 2 2 13 13 20 7 7 7 22 22 23 8 8 8 25 25 26 10 10 10 28 28 29 1 2 4 4 4 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 9 10 3 5 6 5 6 6 7 8 11 14 15 14 15 15 12 16 17 16 17 17 2 18 19 18 19 19 13 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 102.3238 99.6088 108.9659 107.5698 106.7516 118.2966 118.0309 96.0074 120.125 120.0481 108.0641 109.5413 108.9647 110.6858 111.1288 108.4309 110.3244 110.6869 105.9064 110.9297 111.4175 107.4312 114.9974 105.3764 110.0791 110.4558 108.6542 106.9715 109.9904 108.6691 109.0584 110.1606 110.9097 107.9951 111.4284 111.6385 108.9804 108.9047 107.9381 107.8158 109.2351 111.4214 111.4065 108.0273 107.8828 108.7453 111.9317 111.4614 109.6189 108.2412 107.6115 107.8142 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 4 4 4 10 10 10 9 9 9 1 3 6 1 3 5 4 4 4 4 4 4 5 5 5 14 14 14 15 15 15 6 6 6 16 16 16 17 17 17 2 2 2 20 20 20 21 21 21 1 1 1 1 1 1 2 2 2 2 2 2 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 4 4 4 9 9 9 9 9 9 10 10 10 5 5 5 6 6 6 7 7 7 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 3 5 6 2 18 19 1 18 19 13 20 21 7 7 7 8 8 8 11 14 15 12 16 17 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 -174.6814 -45.2917 56.8278 88.911 -149.2091 -34.1947 68.3851 -50.704 -167.7521 -173.4636 -52.7976 64.7013 -75.7046 48.1883 174.5818 76.9769 -46.0318 -172.6176 176.6291 55.9634 -62.5073 104.2105 -18.9549 -135.0948 -62.1094 59.9052 178.8866 57.8393 179.8539 -61.1647 178.3848 -59.6006 59.3807 176.6658 -64.0604 57.5803 -60.3105 58.9634 -179.3959 59.3284 178.6022 -59.7571 -59.567 61.8235 -178.8938 -179.3302 -57.9397 61.3429 61.16 -177.4495 -58.1669 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 433 A 420 A 660 433 1416.1644426077 30 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= 420 RedAO= T EigKep= 1.68D-05 NBF= 420 NBsUse= 420 1.00D-06 EigRej= -1.00D+00 NBFU= 420 Berny optimization. local minimum Step number 53 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00161 0.00361 0.00371 0.00448 0.00554 0.00647 0.00699 0.00998 0.01477 0.01650 0.03487 0.04896 0.05373 0.05543 0.05602 0.05626 0.05741 0.05768 0.05802 0.05872 0.05890 0.06051 0.06141 0.07150 0.08621 0.10837 0.11130 0.11274 0.11816 0.12033 0.12964 0.13533 0.13752 0.13975 0.14937 0.15327 0.15761 0.15896 0.15946 0.15977 0.16071 0.16106 0.16172 0.16479 0.16495 0.18036 0.21250 0.21510 0.21958 0.22536 0.23347 0.23693 0.24380 0.25624 0.26183 0.26999 0.29156 0.30820 0.31777 0.32533 0.33829 0.34144 0.34581 0.34621 0.34641 0.34706 0.34734 0.34755 0.34799 0.34814 0.34825 0.34846 0.34912 0.34954 0.35147 0.35174 0.35416 0.36696 0.36930 0.39948 0.41962 0.50040 0.52457 0.63800 -5.30623621e-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 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 4.00528 3.52041 3.42934 3.47824 3.69503 3.03829 3.04253 2.76901 2.77336 2.85267 2.06328 2.06420 2.85272 2.06224 2.06489 2.06263 2.05824 2.88055 2.06336 2.06405 2.06296 2.06467 2.06611 2.06607 2.06459 2.06439 2.06648 2.06582 2.06638 1.79926 1.75205 1.91817 1.90203 1.85481 2.03544 2.06018 1.67275 2.12819 2.11570 1.87253 1.89460 1.88968 1.94543 1.95336 1.90629 1.87037 1.88226 1.90096 1.95776 1.94623 1.90419 2.06339 1.79900 1.89745 1.92791 1.87416 1.89664 1.92352 1.87971 1.89260 1.92861 1.94305 1.89472 1.93154 1.93535 1.90258 1.90541 1.89507 1.89305 1.90416 1.93445 1.93393 1.89234 1.89479 1.90328 1.94980 1.94262 1.90953 1.89253 1.88172 1.88554 2.93947 -1.09332 0.69162 1.23088 -2.92060 -0.91012 1.11119 -0.95378 -3.01931 -3.01127 -0.90618 1.14101 -1.05379 1.12970 -2.96412 1.27812 -0.88378 -3.05482 3.05722 0.95273 -1.11477 -2.85136 1.32075 -0.74360 -1.05506 1.06217 -3.13812 1.01691 3.13414 -1.06616 -3.12556 -1.00833 1.07457 -3.12337 -1.04090 1.07465 -1.06077 1.02170 3.13725 1.08100 -3.11972 -1.00416 -1.04809 1.07031 -3.13035 -3.12356 -1.00516 1.07736 1.05272 -3.11207 -1.02954 0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 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0.00001 0.00005 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00003 0.00001 0.00000 -0.00002 -0.00000 0.00003 -0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00000 0.00001 -0.00002 0.00000 0.00000 0.00002 -0.00003 0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00024 -0.00024 -0.00025 -0.00023 -0.00022 -0.00025 0.00006 0.00006 0.00007 -0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00005 0.00004 0.00006 -0.00006 -0.00004 -0.00006 -0.00016 -0.00017 -0.00019 0.00019 0.00020 0.00021 0.00018 0.00019 0.00020 0.00019 0.00020 0.00021 -0.00023 -0.00021 -0.00021 -0.00020 -0.00018 -0.00018 -0.00022 -0.00020 -0.00020 0.00004 0.00004 0.00005 0.00005 0.00005 0.00006 0.00004 0.00003 0.00004 0.00006 0.00003 -0.00001 -0.00002 -0.00002 -0.00001 0.00000 0.00004 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00002 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 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-0.00009 -0.00010 -0.00011 -0.00010 -0.00012 -0.00012 -0.00011 -0.00013 4.00527 3.52045 3.42933 3.47824 3.69504 3.03828 3.04254 2.76904 2.77334 2.85266 2.06328 2.06420 2.85273 2.06224 2.06489 2.06263 2.05823 2.88054 2.06336 2.06405 2.06296 2.06467 2.06611 2.06607 2.06459 2.06440 2.06648 2.06582 2.06638 1.79929 1.75199 1.91818 1.90207 1.85481 2.03541 2.06021 1.67272 2.12823 2.11575 1.87249 1.89459 1.88967 1.94544 1.95340 1.90630 1.87036 1.88230 1.90095 1.95773 1.94628 1.90416 2.06341 1.79898 1.89741 1.92788 1.87421 1.89665 1.92353 1.87972 1.89258 1.92861 1.94305 1.89473 1.93152 1.93536 1.90259 1.90540 1.89506 1.89306 1.90418 1.93443 1.93395 1.89235 1.89480 1.90325 1.94980 1.94263 1.90953 1.89253 1.88173 1.88553 2.93929 -1.09351 0.69140 1.23068 -2.92084 -0.91037 1.11133 -0.95360 -3.01916 -3.01151 -0.90641 1.14078 -1.05361 1.12990 -2.96394 1.27816 -0.88376 -3.05475 3.05716 0.95269 -1.11481 -2.85162 1.32052 -0.74381 -1.05489 1.06232 -3.13794 1.01704 3.13426 -1.06600 -3.12538 -1.00816 1.07476 -3.12363 -1.04116 1.07435 -1.06101 1.02147 3.13698 1.08074 -3.11997 -1.00446 -1.04818 1.07022 -3.13046 -3.12367 -1.00527 1.07724 1.05260 -3.11218 -1.02967 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000003 0.001535 0.000388 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.932425e-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 1 1 2 2 3 4 4 5 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 4 9 9 10 4 5 6 7 8 11 14 15 12 16 17 18 19 13 20 21 22 23 24 25 26 27 28 29 30 2.1195 1.8629 1.8147 1.8406 1.9553 1.6078 1.61 1.4653 1.4676 1.5096 1.0918 1.0923 1.5096 1.0913 1.0927 1.0915 1.0892 1.5243 1.0919 1.0922 1.0917 1.0926 1.0933 1.0933 1.0925 1.0924 1.0935 1.0932 1.0935 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 9 1 1 1 3 3 5 4 4 5 5 5 11 11 14 6 6 6 12 12 16 1 1 1 2 2 18 2 2 2 13 13 20 7 7 7 22 22 23 8 8 8 25 25 26 10 10 10 28 28 29 1 2 4 4 4 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 9 10 3 5 6 5 6 6 7 8 11 14 15 14 15 15 12 16 17 16 17 17 2 18 19 18 19 19 13 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 103.0902 100.3851 109.9033 108.978 106.273 116.6224 118.0398 95.8417 121.9361 121.2208 107.288 108.5529 108.2707 111.4652 111.9195 109.2226 107.1642 107.8457 108.9169 112.1714 111.511 109.1022 118.2238 103.0753 108.7156 110.4608 107.3813 108.6694 110.2097 107.6995 108.438 110.5014 111.3287 108.5596 110.669 110.8875 109.0096 109.1717 108.5796 108.4637 109.1002 110.836 110.806 108.4231 108.5633 109.0501 111.7155 111.304 109.4081 108.4338 107.8145 108.0335 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 4 4 4 10 10 10 9 9 9 1 3 6 1 3 5 4 4 4 4 4 4 5 5 5 14 14 14 15 15 15 6 6 6 16 16 16 17 17 17 2 2 2 20 20 20 21 21 1 1 1 1 1 1 2 2 2 2 2 2 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 4 4 4 9 9 9 9 9 9 10 10 10 5 5 5 6 6 6 7 7 7 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 3 5 6 2 18 19 1 18 19 13 20 21 7 7 7 8 8 8 11 14 15 12 16 17 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 168.4191 -62.6428 39.6267 70.5243 -167.3383 -52.146 63.6665 -54.6475 -172.9939 -172.5331 -51.9205 65.375 -60.3776 64.7273 -169.8318 73.2308 -50.6368 -175.0282 175.1658 54.5874 -63.8717 -163.371 75.6736 -42.6049 -60.4504 60.8581 -179.801 58.2644 179.5728 -61.0863 -179.0813 -57.7728 61.5681 -178.9559 -59.6393 61.573 -60.7778 58.5388 179.7512 61.9368 -178.7466 -57.5343 -60.0509 61.324 -179.356 -178.9666 -57.5917 61.7283 60.3165 -178.3086 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0325561123 PCM SMD-Coulomb. 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1.769423 0.000000 C7H17O2PS3 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 0 243.24246099999993 AuxInfo=1/0/N:7;8;9;10;11;12;13;5;6;4;1;2;3;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30/rA:30nS0S0S0P0O0O0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1591,-.4722,1.6273;2.0278,-1.3728,-.4626;-2.4525,1.8701,1.0018;-1.2175,.6169,.1488;-.1653,1.2401,-.8949;-1.8274,-.4747,-.8654;.8771,2.181,-.4763;-2.9645,-1.319,-.4805;.6642,-1.825,.6463;3.2569,-.7522,.7589;1.7424,2.4574,-1.6819;-3.0121,-2.4726,-1.453;4.4482,-.1317,.0383;1.4521,1.7252,.3323;.392,3.087,-.1061;-3.8662,-.7059,-.5244;-2.8172,-1.6655,.5453;1.0127,-2.5131,1.4186;-.0907,-2.3295,.0447;2.7579,-.0085,1.3833;3.5662,-1.5867,1.3921;2.2038,1.5367,-2.0442;1.1564,2.9062,-2.4874;2.5344,3.1561,-1.3991;-3.8622,-3.1141,-1.2058;-3.1374,-2.1128,-2.477;-2.0982,-3.0681,-1.3937;4.9524,-.8558,-.6077;4.1425,.722,-.5721;5.1746,.2219,.7752; 0.6173485 0.3438499 0.2842417 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= 428 428 428 428 428 MxSgAt= 30 MxSgA2= 30. 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= 420 RedAO= T EigKep= 1.97D-05 NBF= 420 NBsUse= 420 1.00D-06 EigRej= -1.00D+00 NBFU= 420 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= 427 427 427 427 427 MxSgAt= 30 MxSgA2= 30. 1 1.23722673e+00 -1.14688723e+00 -5.66306637e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 16 16 16 15 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.004765554 -0.007957287 0.009961248 -0.000426788 0.006376302 -0.008735551 -0.008436796 0.003514910 0.013194814 0.002529986 -0.001392124 -0.002966905 -0.002835343 -0.000013406 -0.006948370 0.000150477 0.004274125 -0.006296356 0.005455886 0.010281342 0.004990967 -0.005146227 -0.011460038 0.000761957 -0.001090330 -0.005720666 -0.005653099 0.004231745 -0.002826955 0.004402531 0.000857473 0.002326392 -0.002515493 -0.003853696 0.000354567 0.000289610 0.002770008 0.002117302 0.000658135 0.000197661 -0.001760321 -0.000349086 -0.001322651 -0.000302898 0.000080749 0.001293480 0.001354751 0.000469625 0.000892891 0.000233652 -0.001599951 0.000973041 -0.000549282 0.000865752 -0.001106848 0.001033603 0.000226193 -0.000957010 0.000345583 0.000338829 0.000053604 -0.001185318 -0.000873185 0.000571756 -0.001671002 -0.000719180 -0.002142498 -0.000459029 -0.000314198 0.001143132 0.001754581 0.001391195 -0.000944746 -0.002517539 0.000435381 0.000439909 0.001328302 0.001062682 0.000498189 0.001052023 -0.002055209 0.000676012 0.000120982 -0.002120074 -0.001000969 0.001845513 0.000547933 0.001763100 -0.000498064 0.001469059 0.013194814 0.003693144 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1963.69583196780 -1963.69584232251 -0.000010354707 -1963.69584237527 -0.000000052759 -1963.69584245868 -0.000000083412 -1963.69584246410 -0.000000005422 -1963.69584246472 -0.000000000621 -1963.69584246490 -0.000000000180 -1963.69584246484 0.000000000059 -1963.69584246 8 1.959550757005e+03 -7.484350442690e+03 2.144015523886e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1887436800 LenX= 1887053380 LenY= 1886865450 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) PT139808S Thu Apr 6 11:55:26 2023 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 S S S P O O C C C C C C C H H H H H H H H H H H H H H H H H 0.339803 0.410575 -0.210227 -0.300112 -0.034421 -0.104003 -0.266930 -0.173749 -0.701455 -0.479374 -0.586647 -0.514319 -0.640837 0.208112 0.208326 0.217621 0.198630 0.260197 0.278568 0.205331 0.204420 0.164551 0.165485 0.170825 0.166166 0.161735 0.163061 0.165288 0.160049 0.163331 -0.00000 -88.86614 -88.84490 -88.81649 -77.19684 -19.16598 -19.16370 -10.23366 -10.23294 -10.23117 -10.19453 -10.16114 -10.16099 -10.15951 -7.95272 -7.93125 -7.90436 -6.67913 -5.91641 -5.91258 -5.90688 -5.89523 -5.89151 -5.88487 -5.86872 -5.86116 -5.86083 -4.84119 -4.84103 -4.83913 -1.08736 -1.04395 -0.82763 -0.79759 -0.77276 -0.75953 -0.73890 -0.70463 -0.65296 -0.63789 -0.62056 -0.58713 -0.56696 -0.52769 -0.50190 -0.48654 -0.47591 -0.45954 -0.45519 -0.44137 -0.42847 -0.42413 -0.40914 -0.39913 -0.38704 -0.38659 -0.38164 -0.38004 -0.36291 -0.36107 -0.35601 -0.35219 -0.34592 -0.32170 -0.31768 -0.30246 -0.27821 -0.25708 -0.24975 -0.23111 -0.02016 -0.01353 0.00330 0.00973 0.01312 0.01730 0.02089 0.02988 0.03183 0.03540 0.03792 0.03996 0.04530 0.05477 0.05725 0.06273 0.06351 0.06535 0.06992 0.07466 0.07726 0.08332 0.08873 0.09269 0.09292 0.09550 0.09993 0.10323 0.10790 0.10888 0.11290 0.11592 0.12029 0.12586 0.13001 0.13286 0.13694 0.13782 0.14030 0.14540 0.14730 0.15755 0.16361 0.16736 0.17303 0.17625 0.17953 0.18375 0.18614 0.18631 0.19545 0.19673 0.20221 0.20730 0.20831 0.21423 0.22039 0.22193 0.22675 0.23003 0.23824 0.24033 0.24638 0.25017 0.25594 0.26068 0.26916 0.27235 0.27529 0.28352 0.29504 0.30110 0.30280 0.31179 0.31691 0.31846 0.32572 0.33377 0.33609 0.34342 0.34428 0.35220 0.35571 0.36322 0.36805 0.37163 0.37800 0.37907 0.39257 0.39873 0.41073 0.41538 0.42897 0.43617 0.43679 0.44851 0.46537 0.47088 0.48161 0.49034 0.49575 0.50066 0.52278 0.52946 0.54169 0.55441 0.55779 0.57106 0.57647 0.58554 0.60003 0.62003 0.62656 0.63649 0.64226 0.64674 0.65604 0.65892 0.66395 0.66980 0.67885 0.68196 0.68773 0.69586 0.70246 0.70878 0.71507 0.72612 0.73687 0.74255 0.74472 0.74969 0.76914 0.77390 0.78452 0.79680 0.80738 0.81900 0.82932 0.84363 0.85060 0.85721 0.86318 0.87342 0.88215 0.88807 0.89489 0.90467 0.91328 0.93288 0.94016 0.95556 0.96578 0.97691 0.98060 0.99160 1.00170 1.03197 1.04146 1.04756 1.06795 1.06881 1.08324 1.11051 1.12458 1.13319 1.15303 1.18621 1.19619 1.22697 1.25086 1.25613 1.25954 1.26601 1.27971 1.30790 1.32521 1.33952 1.35099 1.41736 1.46431 1.47084 1.47327 1.48843 1.51178 1.53093 1.53757 1.54475 1.55933 1.56205 1.56270 1.57561 1.57648 1.58896 1.59763 1.60650 1.61453 1.61561 1.62592 1.63718 1.64910 1.65567 1.66537 1.66909 1.67890 1.68043 1.69038 1.70127 1.70987 1.72063 1.73687 1.73939 1.74882 1.76539 1.77119 1.79146 1.80005 1.80370 1.80903 1.83283 1.84214 1.85360 1.86381 1.86910 1.88200 1.91126 1.93272 1.94821 1.98055 1.99015 1.99207 2.01981 2.03280 2.04552 2.05583 2.07205 2.09291 2.10728 2.10944 2.12717 2.13974 2.18075 2.18857 2.19278 2.23865 2.27317 2.28057 2.31081 2.33718 2.35269 2.35805 2.46396 2.46937 2.47210 2.47980 2.48321 2.48759 2.50461 2.51932 2.52711 2.54701 2.56550 2.58147 2.58920 2.58967 2.59970 2.60605 2.60814 2.63418 2.63835 2.64412 2.64820 2.66912 2.67640 2.69250 2.70165 2.71646 2.72318 2.80053 2.81627 2.82348 2.84380 2.86552 2.87121 2.88697 2.90678 2.92023 2.93624 2.94040 2.99824 3.00064 3.07591 3.07673 3.11037 3.14631 3.24340 3.25973 3.27344 3.30056 3.31524 3.44339 3.71357 3.76239 3.80840 3.81029 3.81672 3.81952 3.82258 3.82652 3.82856 3.83400 3.98566 4.00402 4.16634 4.22396 4.23166 5.05600 5.08665 5.11531 5.13410 5.41982 5.51288 7.15125 7.92064 7.95188 7.99138 13.91767 13.97996 13.99328 17.34555 17.34755 17.36619 17.40547 17.43331 17.43540 17.48510 17.51658 17.52326 23.78880 23.84919 23.85441 23.87191 23.96718 23.97477 23.99735 49.89248 49.89856 163.27882 189.11230 189.13778 189.17887 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 S S S P O O C C C C C C C H H H H H H H H H H H H H H H H H 0.382549 0.356304 -0.194900 -0.401921 -0.024454 -0.049084 -0.191473 -0.292592 -0.791602 -0.413502 -0.595774 -0.454788 -0.631334 0.199247 0.208339 0.214836 0.210716 0.258695 0.282815 0.203615 0.205447 0.176780 0.166080 0.176330 0.171945 0.166066 0.162330 0.162971 0.169052 0.167307 -0.00000 1.62266950e+00 -1.49547354e+00 1.93908313e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.1244 -3.8011 0.4929 5.6305 -101.6985 -105.2000 -118.2836 17.5511 9.1893 -6.2407 6.6955 3.1941 -9.8896 17.5511 9.1893 -6.2407 26.0559 -13.1411 -13.7961 7.8226 -33.2880 -7.1101 11.1469 -7.7752 -4.6145 -8.4967 -3265.4974 -1655.7480 -855.2781 137.0289 100.7107 108.6623 -46.2697 38.9476 -22.1485 -850.6794 -721.3719 -417.5374 -18.2869 32.3465 12.6915 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1963.6958425 7.468E-9 4.726E-6 6.54196,8.205672,-14.747632,8.3274966,6.4233306,2.5095671 C01 [X(C7H17O2P1S3)] 1.6706309 -0.9170851 -1.129179 -0.000000394 0.000000455 0.000007906 0.000004244 0.000002327 0.000000508 -0.000003612 0.000002187 -0.000009558 -0.000001411 0.000005661 0.000006087 -0.000015720 -0.000009212 -0.000001950 0.000003845 -0.000002772 -0.000007358 0.000007247 0.000014500 0.000002046 0.000001156 -0.000001208 -0.000003689 0.000004844 -0.000000986 -0.000007114 -0.000004759 -0.000002033 0.000008413 -0.000004389 -0.000000153 0.000000050 0.000004646 -0.000009512 -0.000001319 0.000001122 0.000000898 0.000002479 -0.000003438 -0.000000669 0.000001153 -0.000005210 -0.000000410 -0.000003736 -0.000001385 -0.000005073 -0.000006046 -0.000002790 0.000001255 -0.000000404 0.000002773 0.000003031 0.000002700 0.000005123 -0.000001639 0.000005947 0.000000839 0.000003562 0.000005406 0.000000865 0.000001954 0.000005732 -0.000001807 -0.000000780 -0.000001316 -0.000002860 -0.000001587 -0.000004093 -0.000003395 0.000000341 -0.000001798 0.000005499 -0.000003930 -0.000005852 0.000004294 -0.000003480 -0.000005989 0.000002812 -0.000001251 -0.000007332 0.000003140 0.000001252 0.000006227 0.000000294 0.000003309 0.000003573 -0.000001570 0.000003964 0.000009328 243.24246099999993 AuxInfo=1/0/N:7;8;9;10;11;12;13;5;6;4;1;2;3;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30/rA:30nS0S0S0P0O0O0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4437,-1.1706,1.2572;1.6951,-.3615,-1.525;-2.0714,.4833,2.698;-1.1837,.16,.9861;-.6715,1.4558,.184;-2.063,-.4427,-.2205;.382,2.3274,.711;-2.8954,-1.6366,-.0326;.9107,-1.627,-.4875;3.2571,-.0878,-.5905;.684,3.3581,-.3498;-3.2381,-2.1614,-1.406;4.0237,1.0906,-1.1798;1.2585,1.7162,.9353;.0177,2.7859,1.6331;-3.7833,-1.3404,.5284;-2.3339,-2.3721,.5487;1.5817,-2.4768,-.3493;.0183,-1.9689,-1.0101;2.9911,.1107,.4497;3.8481,-1.0055,-.6292;1.0306,2.8773,-1.2665;-.201,3.9589,-.5722;1.4717,4.0233,.0141;-3.8756,-3.0437,-1.303;-3.7797,-1.4098,-1.9852;-2.3342,-2.4469,-1.949;4.2845,.9201,-2.228;3.4435,2.0148,-1.1139;4.9536,1.2342,-.6228; Gaussian 16 GINC-BELVIS28 VALENTIN Optimization Phorate/ CONF794 water EM64L-G16RevC.01 84 C1[X(C7H17O2PS3)] 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 0 243.24246099999993 AuxInfo=1/0/N:7;8;9;10;11;12;13;5;6;4;1;2;3;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30/rA:30nS0S0S0P0O0O0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4437,-1.1706,1.2572;1.6951,-.3615,-1.525;-2.0714,.4833,2.698;-1.1837,.16,.9861;-.6715,1.4558,.184;-2.063,-.4427,-.2205;.382,2.3274,.711;-2.8954,-1.6366,-.0326;.9107,-1.627,-.4875;3.2571,-.0878,-.5905;.684,3.3581,-.3498;-3.2381,-2.1614,-1.406;4.0237,1.0906,-1.1798;1.2585,1.7162,.9353;.0177,2.7859,1.6331;-3.7833,-1.3404,.5284;-2.3339,-2.3721,.5487;1.5817,-2.4768,-.3493;.0183,-1.9689,-1.0101;2.9911,.1107,.4497;3.8481,-1.0055,-.6292;1.0306,2.8773,-1.2665;-.201,3.9589,-.5722;1.4717,4.0233,.0141;-3.8756,-3.0437,-1.303;-3.7797,-1.4098,-1.9852;-2.3342,-2.4469,-1.949;4.2845,.9201,-2.228;3.4435,2.0148,-1.1139;4.9536,1.2342,-.6228; Optimization Phorate/ CONF794 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 32 32 32 31 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 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 1.0078250 1.0078250 0 0 0 1 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 13.6000000 12.9400000 5.6000000 5.6000000 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 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/valentin/Almacen/Insecticides/Phorate/gaussian/water/CONF794/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 1 1 2 2 3 4 4 5 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 4 9 9 10 4 5 6 7 8 11 14 15 12 16 17 18 19 13 20 21 22 23 24 25 26 27 28 29 30 2.1195 1.8629 1.8147 1.8406 1.9553 1.6078 1.61 1.4653 1.4676 1.5096 1.0918 1.0923 1.5096 1.0913 1.0927 1.0915 1.0892 1.5243 1.0919 1.0922 1.0917 1.0926 1.0933 1.0933 1.0925 1.0924 1.0935 1.0932 1.0935 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 4 9 1 1 1 3 3 5 4 4 5 5 5 11 11 14 6 6 6 12 12 16 1 1 1 2 2 18 2 2 2 13 13 20 7 7 7 22 22 23 8 8 8 25 25 26 10 10 10 28 28 29 1 2 4 4 4 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 9 10 3 5 6 5 6 6 7 8 11 14 15 14 15 15 12 16 17 16 17 17 2 18 19 18 19 19 13 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 103.0902 100.3851 109.9033 108.978 106.273 116.6224 118.0398 95.8417 121.9361 121.2208 107.288 108.5529 108.2707 111.4652 111.9195 109.2226 107.1642 107.8457 108.9169 112.1714 111.511 109.1022 118.2238 103.0753 108.7156 110.4608 107.3813 108.6694 110.2097 107.6995 108.438 110.5014 111.3287 108.5596 110.669 110.8875 109.0096 109.1717 108.5796 108.4637 109.1002 110.836 110.806 108.4231 108.5633 109.0501 111.7155 111.304 109.4081 108.4338 107.8145 108.0335 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 9 9 9 4 4 4 10 10 10 9 9 9 1 3 6 1 3 5 4 4 4 4 4 4 5 5 5 14 14 14 15 15 15 6 6 6 16 16 16 17 17 17 2 2 2 20 20 20 21 21 21 1 1 1 1 1 1 2 2 2 2 2 2 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 4 4 4 9 9 9 9 9 9 10 10 10 5 5 5 6 6 6 7 7 7 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 3 5 6 2 18 19 1 18 19 13 20 21 7 7 7 8 8 8 11 14 15 12 16 17 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 168.4191 -62.6428 39.6267 70.5243 -167.3383 -52.146 63.6665 -54.6475 -172.9939 -172.5331 -51.9205 65.375 -60.3776 64.7273 -169.8318 73.2308 -50.6368 -175.0282 175.1658 54.5874 -63.8717 -163.371 75.6736 -42.6049 -60.4504 60.8581 -179.801 58.2644 179.5728 -61.0863 -179.0813 -57.7728 61.5681 -178.9559 -59.6393 61.573 -60.7778 58.5388 179.7512 61.9368 -178.7466 -57.5343 -60.0509 61.324 -179.356 -178.9666 -57.5917 61.7283 60.3165 -178.3086 -58.9886 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00229 0.00262 0.00280 0.00300 0.00377 0.00487 0.00576 0.00690 0.01243 0.01591 0.03405 0.04280 0.04293 0.04322 0.04416 0.04419 0.04479 0.04508 0.04521 0.04564 0.05123 0.06271 0.06291 0.06430 0.07143 0.07730 0.08737 0.09336 0.09445 0.10435 0.10825 0.11213 0.11452 0.11973 0.12170 0.12200 0.12269 0.12356 0.12382 0.13133 0.13164 0.13579 0.13737 0.13832 0.15420 0.16123 0.16450 0.16492 0.16538 0.17185 0.18073 0.18794 0.20336 0.22525 0.23561 0.23958 0.24379 0.26099 0.26546 0.28102 0.29372 0.31410 0.31705 0.32470 0.33205 0.33242 0.33252 0.33321 0.33443 0.33551 0.33580 0.33637 0.33676 0.33759 0.33912 0.34233 0.34342 0.34372 0.34551 0.34684 0.34910 0.35599 0.38890 0.50289 Angle between quadratic step and forces= 73.82 degrees. 1 2 0.00041324 0.00000009 0.00000005 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 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 4.00528 3.52041 3.42934 3.47824 3.69503 3.03829 3.04253 2.76901 2.77336 2.85267 2.06328 2.06420 2.85272 2.06224 2.06489 2.06263 2.05824 2.88055 2.06336 2.06405 2.06296 2.06467 2.06611 2.06607 2.06459 2.06439 2.06648 2.06582 2.06638 1.79926 1.75205 1.91817 1.90203 1.85481 2.03544 2.06018 1.67275 2.12819 2.11570 1.87253 1.89460 1.88968 1.94543 1.95336 1.90629 1.87037 1.88226 1.90096 1.95776 1.94623 1.90419 2.06339 1.79900 1.89745 1.92791 1.87416 1.89664 1.92352 1.87971 1.89260 1.92861 1.94305 1.89472 1.93154 1.93535 1.90258 1.90541 1.89507 1.89305 1.90416 1.93445 1.93393 1.89234 1.89479 1.90328 1.94980 1.94262 1.90953 1.89253 1.88172 1.88554 2.93947 -1.09332 0.69162 1.23088 -2.92060 -0.91012 1.11119 -0.95378 -3.01931 -3.01127 -0.90618 1.14101 -1.05379 1.12970 -2.96412 1.27812 -0.88378 -3.05482 3.05722 0.95273 -1.11477 -2.85136 1.32075 -0.74360 -1.05506 1.06217 -3.13812 1.01691 3.13414 -1.06616 -3.12556 -1.00833 1.07457 -3.12337 -1.04090 1.07465 -1.06077 1.02170 3.13725 1.08100 -3.11972 -1.00416 -1.04809 1.07031 -3.13035 -3.12356 -1.00516 1.07736 1.05272 -3.11207 -1.02954 0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 -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 0.00000 0.00000 0.00000 0.00000 0.00003 0.00007 -0.00003 -0.00002 -0.00002 -0.00002 0.00002 0.00005 -0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00002 -0.00011 0.00004 0.00003 -0.00002 -0.00004 0.00002 -0.00003 0.00007 0.00007 -0.00004 -0.00002 -0.00002 0.00002 0.00004 0.00001 -0.00001 0.00003 0.00000 -0.00003 0.00004 -0.00003 -0.00000 -0.00000 -0.00004 -0.00004 0.00008 0.00001 0.00002 0.00003 -0.00004 -0.00001 -0.00001 0.00000 -0.00002 -0.00000 0.00002 -0.00001 0.00000 0.00001 0.00002 -0.00002 0.00004 0.00000 0.00000 -0.00004 0.00000 0.00001 -0.00002 0.00001 0.00002 -0.00003 -0.00021 -0.00021 -0.00024 -0.00010 -0.00016 -0.00017 0.00021 0.00025 0.00022 -0.00040 -0.00037 -0.00038 0.00035 0.00039 0.00038 0.00010 0.00005 0.00011 -0.00018 -0.00018 -0.00017 -0.00013 -0.00011 -0.00009 0.00009 0.00006 0.00009 0.00005 0.00003 0.00006 0.00011 0.00008 0.00011 -0.00027 -0.00027 -0.00031 -0.00025 -0.00025 -0.00029 -0.00028 -0.00028 -0.00033 -0.00025 -0.00023 -0.00027 -0.00030 -0.00028 -0.00031 -0.00029 -0.00027 -0.00030 0.00003 0.00007 -0.00003 -0.00002 -0.00002 -0.00002 0.00002 0.00005 -0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00002 -0.00011 0.00004 0.00003 -0.00002 -0.00004 0.00002 -0.00003 0.00007 0.00007 -0.00004 -0.00002 -0.00002 0.00002 0.00004 0.00001 -0.00001 0.00003 0.00000 -0.00003 0.00004 -0.00003 -0.00000 -0.00000 -0.00004 -0.00004 0.00008 0.00001 0.00002 0.00003 -0.00004 -0.00001 -0.00001 0.00000 -0.00002 -0.00000 0.00002 -0.00001 0.00000 0.00001 0.00002 -0.00002 0.00004 0.00000 0.00000 -0.00004 0.00000 0.00001 -0.00002 0.00001 0.00002 -0.00003 -0.00021 -0.00021 -0.00024 -0.00010 -0.00016 -0.00017 0.00021 0.00025 0.00022 -0.00040 -0.00037 -0.00038 0.00035 0.00039 0.00038 0.00010 0.00005 0.00011 -0.00018 -0.00018 -0.00017 -0.00013 -0.00011 -0.00009 0.00009 0.00006 0.00009 0.00005 0.00003 0.00006 0.00011 0.00008 0.00011 -0.00027 -0.00027 -0.00031 -0.00025 -0.00025 -0.00029 -0.00028 -0.00028 -0.00033 -0.00025 -0.00023 -0.00027 -0.00030 -0.00028 -0.00031 -0.00029 -0.00027 -0.00030 4.00531 3.52048 3.42931 3.47822 3.69501 3.03827 3.04255 2.76906 2.77335 2.85265 2.06328 2.06419 2.85274 2.06224 2.06489 2.06262 2.05823 2.88055 2.06336 2.06405 2.06296 2.06467 2.06611 2.06607 2.06459 2.06440 2.06648 2.06582 2.06638 1.79925 1.75194 1.91821 1.90206 1.85479 2.03540 2.06021 1.67272 2.12826 2.11577 1.87249 1.89459 1.88967 1.94546 1.95340 1.90631 1.87036 1.88229 1.90096 1.95773 1.94627 1.90416 2.06339 1.79900 1.89740 1.92786 1.87424 1.89665 1.92355 1.87974 1.89256 1.92861 1.94304 1.89472 1.93152 1.93535 1.90259 1.90540 1.89507 1.89306 1.90418 1.93443 1.93397 1.89234 1.89479 1.90324 1.94980 1.94263 1.90951 1.89254 1.88174 1.88551 2.93926 -1.09353 0.69137 1.23078 -2.92076 -0.91029 1.11140 -0.95353 -3.01909 -3.01167 -0.90656 1.14063 -1.05344 1.13010 -2.96375 1.27821 -0.88373 -3.05470 3.05704 0.95255 -1.11494 -2.85149 1.32064 -0.74369 -1.05497 1.06224 -3.13803 1.01696 3.13417 -1.06610 -3.12545 -1.00824 1.07468 -3.12364 -1.04117 1.07434 -1.06102 1.02144 3.13696 1.08072 -3.12000 -1.00449 -1.04834 1.07008 -3.13062 -3.12385 -1.00544 1.07705 1.05244 -3.11234 -1.02985 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000003 0.001794 0.000413 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.387462e-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 1 1 2 2 3 4 4 5 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 4 9 9 10 4 5 6 7 8 11 14 15 12 16 17 18 19 13 20 21 22 23 24 25 26 27 28 29 30 2.1195 1.8629 1.8147 1.8406 1.9553 1.6078 1.61 1.4653 1.4676 1.5096 1.0918 1.0923 1.5096 1.0913 1.0927 1.0915 1.0892 1.5243 1.0919 1.0922 1.0917 1.0926 1.0933 1.0933 1.0925 1.0924 1.0935 1.0932 1.0935 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 9 1 1 1 3 3 5 4 4 5 5 5 11 11 14 6 6 6 12 12 16 1 1 1 2 2 18 2 2 2 13 13 20 7 7 7 22 22 23 8 8 8 25 25 26 10 10 10 28 28 29 1 2 4 4 4 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 9 10 3 5 6 5 6 6 7 8 11 14 15 14 15 15 12 16 17 16 17 17 2 18 19 18 19 19 13 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 103.0902 100.3851 109.9033 108.978 106.273 116.6224 118.0398 95.8417 121.9361 121.2208 107.288 108.5529 108.2707 111.4652 111.9195 109.2226 107.1642 107.8457 108.9169 112.1714 111.511 109.1022 118.2238 103.0753 108.7156 110.4608 107.3813 108.6694 110.2097 107.6995 108.438 110.5014 111.3287 108.5596 110.669 110.8875 109.0096 109.1717 108.5796 108.4637 109.1002 110.836 110.806 108.4231 108.5633 109.0501 111.7155 111.304 109.4081 108.4338 107.8145 108.0335 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 4 4 4 10 10 10 9 9 9 1 3 6 1 3 5 4 4 4 4 4 4 5 5 5 14 14 14 15 15 15 6 6 6 16 16 16 17 17 17 2 2 2 20 20 20 21 21 1 1 1 1 1 1 2 2 2 2 2 2 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 4 4 4 9 9 9 9 9 9 10 10 10 5 5 5 6 6 6 7 7 7 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 3 5 6 2 18 19 1 18 19 13 20 21 7 7 7 8 8 8 11 14 15 12 16 17 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 168.4191 -62.6428 39.6267 70.5243 -167.3383 -52.146 63.6665 -54.6475 -172.9939 -172.5331 -51.9205 65.375 -60.3776 64.7273 -169.8318 73.2308 -50.6368 -175.0282 175.1658 54.5874 -63.8717 -163.371 75.6736 -42.6049 -60.4504 60.8581 -179.801 58.2644 179.5728 -61.0863 -179.0813 -57.7728 61.5681 -178.9559 -59.6393 61.573 -60.7778 58.5388 179.7512 61.9368 -178.7466 -57.5343 -60.0509 61.324 -179.356 -178.9666 -57.5917 61.7283 60.3165 -178.3086 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 433 A 420 A 420 660 433 69 69 1417.1137546755 30 30 30 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 -0.0340593698 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 3.156151 0.000000 3.337260 5.721384 0.000000 2.119502 3.855506 1.955325 0.000000 3.048556 3.438638 3.037396 1.607792 0.000000 2.999494 3.978879 3.061913 1.610039 2.388338 0.000000 3.540885 3.735516 3.656168 2.687842 1.465296 3.810318 0.000000 3.609776 4.992599 3.553823 2.682465 3.815257 1.467598 5.196877 0.000000 1.862921 1.814730 4.847089 3.122706 3.529646 3.211961 4.165727 3.833194 0.000000 3.535742 1.840603 6.287539 4.718809 4.291410 5.344671 3.974049 6.368903 2.808077 0.000000 4.811319 4.029725 5.014468 3.937046 2.395946 4.691247 1.509566 6.153005 4.992142 4.307276 0.000000 4.650813 5.252697 5.019803 3.915542 4.711692 2.395902 6.142943 1.509596 4.282739 6.866756 6.852941 0.000000 4.885495 2.765835 7.249550 5.716069 4.902833 6.349657 4.285630 7.525108 4.189909 1.524319 4.121145 7.959919 0.000000 3.016850 3.249764 3.964261 2.896351 2.087414 4.126641 1.091840 5.425299 3.650079 3.094673 2.162678 6.382612 3.537135 0.000000 3.997062 4.763752 3.286323 2.959264 2.084194 4.264790 1.092328 5.551518 4.976774 4.867853 2.168658 6.656705 5.180175 1.780626 0.000000 4.292713 5.931934 3.311117 3.036202 4.197724 2.079995 5.552942 1.091291 4.811219 7.237926 6.542405 2.170988 8.353219 5.910025 5.717840 0.000000 3.108173 4.957382 3.583552 2.815234 4.189209 2.094662 5.430187 1.092694 3.486592 6.146112 6.538270 2.163922 7.442880 5.456127 5.771500 1.779147 0.000000 2.362595 2.422690 5.602980 4.047564 4.563611 4.175837 5.063899 4.566221 1.091495 2.927829 5.903463 4.944359 4.402156 4.397271 5.837058 5.553800 4.018625 0.000000 2.441086 2.379172 4.912274 3.156192 3.691938 2.698980 4.642431 3.091205 1.089175 3.768823 5.408819 3.286060 5.043016 4.347764 5.440054 4.149011 2.850503 1.771657 0.000000 2.963633 2.408743 5.551823 4.209381 3.910824 5.128266 3.433547 6.159298 2.868167 1.091884 4.062891 6.885461 2.163699 2.411505 4.171091 6.928520 5.876224 3.052866 3.910677 0.000000 3.895569 2.419196 6.951781 5.411655 5.210192 5.951837 4.991797 6.799179 3.005768 1.092248 5.397257 7.221776 2.174324 4.069588 5.845036 7.725938 6.439881 2.716517 3.967418 1.773248 0.000000 4.806171 3.316365 5.574140 4.166683 2.649846 4.656877 2.152645 6.108336 4.572782 3.769081 1.091669 6.605307 3.486870 2.499670 3.072826 6.647142 6.493903 5.459945 4.957416 3.800394 4.839498 0.000000 5.484029 4.813446 5.125657 4.222093 2.656811 4.792143 2.156059 6.233893 5.696148 5.323024 1.092578 6.883150 5.142404 3.071260 2.507449 6.490538 6.774002 6.681749 5.948007 5.103187 6.406568 1.780128 0.000000 5.438620 4.652408 5.682272 4.787585 3.348704 5.700303 2.132928 7.149014 5.700207 4.522609 1.093339 7.902476 4.066750 2.493323 2.503323 7.526512 7.461151 6.511111 6.250372 4.219763 5.599082 1.774183 1.773629 0.000000 5.359050 6.186773 5.630542 4.769664 5.720403 3.350018 7.143606 2.134095 5.057709 7.753681 7.917088 1.093318 8.916588 7.350245 7.600121 2.502779 2.501308 5.568922 4.050118 7.757182 8.016448 7.689600 7.941853 8.959341 0.000000 5.329844 5.593245 5.332374 4.246394 4.751645 2.645088 6.209296 2.155410 4.928476 7.294433 6.732861 1.092534 8.233657 6.609481 6.716819 2.514564 3.071875 5.706037 3.960825 7.354213 7.757920 6.483425 6.605068 7.816165 1.773123 0.000000 4.430076 4.556792 5.499988 4.090743 4.748220 2.660470 6.103019 2.154957 3.652076 6.218795 6.735307 1.092430 7.316306 6.209587 6.763477 3.076000 2.498788 4.230183 2.577692 6.376091 6.483881 6.335207 6.890620 7.758969 1.774602 1.779368 0.000000 5.591900 2.973482 8.053181 6.388192 5.537730 6.795394 5.084071 7.931427 4.571623 2.180105 4.736566 8.170765 1.093534 4.449398 6.049362 8.820260 7.896311 4.730053 5.294322 3.081892 2.540616 3.916992 5.665310 4.750607 9.118891 8.397545 7.431161 0.000000 4.976662 2.978669 6.876739 5.409308 4.350840 6.095737 3.577806 7.394817 4.479961 2.174725 3.162776 7.884778 1.093183 3.010391 4.458303 8.135140 7.442221 4.921852 5.254713 2.504938 3.085565 2.566961 4.165987 3.032203 8.899013 8.041227 7.347508 1.773944 0.000000 5.445775 3.738716 7.806527 6.434934 5.686958 7.225359 4.886055 8.378352 4.954806 2.151045 4.776486 8.902137 1.093481 4.039010 5.644436 9.180793 8.214948 5.021541 5.896346 2.502746 2.497715 4.301632 5.830648 4.506438 9.834510 9.225912 8.271757 1.767249 1.769423 0.000000 C7H17O2PS3 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 0 243.24246099999993 AuxInfo=1/0/N:7;8;9;10;11;12;13;5;6;4;1;2;3;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30/rA:30nS0S0S0P0O0O0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1591,-.4722,1.6273;2.0278,-1.3728,-.4626;-2.4525,1.8701,1.0018;-1.2175,.6169,.1488;-.1653,1.2401,-.8949;-1.8274,-.4747,-.8654;.8771,2.181,-.4763;-2.9645,-1.319,-.4805;.6642,-1.825,.6463;3.2569,-.7522,.7589;1.7424,2.4574,-1.6819;-3.0121,-2.4726,-1.453;4.4482,-.1317,.0383;1.4521,1.7252,.3323;.392,3.087,-.1061;-3.8662,-.7059,-.5244;-2.8172,-1.6655,.5453;1.0127,-2.5131,1.4186;-.0907,-2.3295,.0447;2.7579,-.0085,1.3833;3.5662,-1.5867,1.3921;2.2038,1.5367,-2.0442;1.1564,2.9062,-2.4874;2.5344,3.1561,-1.3991;-3.8622,-3.1141,-1.2058;-3.1374,-2.1128,-2.477;-2.0982,-3.0681,-1.3937;4.9524,-.8558,-.6077;4.1425,.722,-.5721;5.1746,.2219,.7752; 0.6173485 0.3438499 0.2842417 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= 420 RedAO= T EigKep= 1.97D-05 NBF= 420 NBsUse= 420 1.00D-06 EigRej= -1.00D+00 NBFU= 420 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= 427 427 427 427 427 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1963.69584246484 -1963.69584246 1 1.959550754675e+03 -7.484350440877e+03 2.144015524403e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1887436800 LenX= 1887053380 LenY= 1886865450 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= 30. Will process 31 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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. 9256 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1887436800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 830000000 NMat= 90 IRICut= 225 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 2.60D-14 1.08D-09 XBig12= 1.73D+02 3.15D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 2.60D-14 1.08D-09 XBig12= 2.95D+01 6.40D-01. 90 vectors produced by pass 2 Test12= 2.60D-14 1.08D-09 XBig12= 5.32D-01 8.31D-02. 90 vectors produced by pass 3 Test12= 2.60D-14 1.08D-09 XBig12= 2.82D-03 5.87D-03. 90 vectors produced by pass 4 Test12= 2.60D-14 1.08D-09 XBig12= 1.32D-05 4.39D-04. 72 vectors produced by pass 5 Test12= 2.60D-14 1.08D-09 XBig12= 1.80D-08 1.53D-05. 18 vectors produced by pass 6 Test12= 2.60D-14 1.08D-09 XBig12= 2.23D-11 4.09D-07. 3 vectors produced by pass 7 Test12= 2.60D-14 1.08D-09 XBig12= 2.74D-14 1.80D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 543 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 252.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 280.279 -20.563 252.522 -9.945 7.137 225.436 279.574 -28.983 262.623 -12.425 10.957 247.735 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT24460.500S Thu Apr 6 12:46:41 2023 -88.86614 -88.84490 -88.81649 -77.19684 -19.16598 -19.16370 -10.23366 -10.23294 -10.23117 -10.19453 -10.16114 -10.16099 -10.15951 -7.95272 -7.93125 -7.90436 -6.67913 -5.91641 -5.91258 -5.90688 -5.89523 -5.89151 -5.88487 -5.86872 -5.86116 -5.86083 -4.84119 -4.84103 -4.83913 -1.08736 -1.04395 -0.82763 -0.79759 -0.77276 -0.75953 -0.73890 -0.70463 -0.65296 -0.63789 -0.62056 -0.58713 -0.56696 -0.52769 -0.50190 -0.48654 -0.47591 -0.45954 -0.45519 -0.44137 -0.42847 -0.42413 -0.40914 -0.39913 -0.38704 -0.38659 -0.38164 -0.38004 -0.36291 -0.36107 -0.35601 -0.35219 -0.34592 -0.32170 -0.31768 -0.30246 -0.27821 -0.25708 -0.24975 -0.23111 -0.02016 -0.01353 0.00330 0.00973 0.01312 0.01730 0.02089 0.02988 0.03183 0.03540 0.03792 0.03996 0.04530 0.05477 0.05725 0.06273 0.06351 0.06535 0.06992 0.07466 0.07726 0.08332 0.08873 0.09269 0.09292 0.09550 0.09993 0.10323 0.10790 0.10888 0.11290 0.11592 0.12029 0.12586 0.13001 0.13286 0.13694 0.13782 0.14030 0.14540 0.14730 0.15755 0.16361 0.16736 0.17303 0.17625 0.17953 0.18375 0.18614 0.18631 0.19545 0.19673 0.20221 0.20730 0.20831 0.21423 0.22039 0.22193 0.22675 0.23003 0.23824 0.24033 0.24638 0.25017 0.25594 0.26068 0.26916 0.27235 0.27529 0.28352 0.29504 0.30110 0.30280 0.31179 0.31691 0.31846 0.32572 0.33377 0.33609 0.34342 0.34428 0.35220 0.35571 0.36322 0.36805 0.37163 0.37800 0.37907 0.39257 0.39873 0.41073 0.41538 0.42897 0.43617 0.43679 0.44851 0.46537 0.47088 0.48161 0.49034 0.49575 0.50066 0.52278 0.52946 0.54169 0.55441 0.55779 0.57106 0.57647 0.58554 0.60003 0.62003 0.62656 0.63649 0.64226 0.64674 0.65604 0.65892 0.66395 0.66980 0.67885 0.68196 0.68773 0.69586 0.70246 0.70878 0.71507 0.72612 0.73687 0.74255 0.74472 0.74969 0.76914 0.77390 0.78452 0.79680 0.80738 0.81900 0.82932 0.84363 0.85060 0.85721 0.86318 0.87342 0.88215 0.88807 0.89489 0.90467 0.91328 0.93288 0.94016 0.95556 0.96578 0.97691 0.98060 0.99160 1.00170 1.03197 1.04146 1.04756 1.06795 1.06881 1.08324 1.11051 1.12458 1.13319 1.15303 1.18621 1.19619 1.22697 1.25086 1.25613 1.25954 1.26601 1.27971 1.30790 1.32521 1.33952 1.35099 1.41736 1.46431 1.47084 1.47327 1.48843 1.51178 1.53093 1.53757 1.54475 1.55933 1.56205 1.56270 1.57561 1.57648 1.58896 1.59763 1.60650 1.61453 1.61561 1.62592 1.63718 1.64910 1.65567 1.66537 1.66909 1.67890 1.68043 1.69038 1.70127 1.70987 1.72063 1.73687 1.73939 1.74882 1.76539 1.77119 1.79146 1.80005 1.80370 1.80903 1.83283 1.84214 1.85360 1.86381 1.86910 1.88200 1.91126 1.93272 1.94821 1.98055 1.99015 1.99207 2.01981 2.03280 2.04552 2.05583 2.07205 2.09292 2.10728 2.10944 2.12717 2.13974 2.18075 2.18857 2.19278 2.23865 2.27317 2.28057 2.31081 2.33718 2.35269 2.35805 2.46396 2.46937 2.47210 2.47980 2.48321 2.48759 2.50461 2.51932 2.52711 2.54701 2.56550 2.58147 2.58920 2.58967 2.59970 2.60605 2.60814 2.63418 2.63835 2.64412 2.64820 2.66912 2.67640 2.69250 2.70165 2.71646 2.72318 2.80053 2.81627 2.82348 2.84380 2.86552 2.87121 2.88697 2.90678 2.92023 2.93624 2.94040 2.99824 3.00064 3.07591 3.07673 3.11037 3.14631 3.24340 3.25973 3.27344 3.30056 3.31524 3.44339 3.71357 3.76239 3.80840 3.81029 3.81672 3.81952 3.82258 3.82652 3.82856 3.83400 3.98566 4.00402 4.16634 4.22396 4.23166 5.05600 5.08665 5.11531 5.13410 5.41982 5.51288 7.15125 7.92064 7.95188 7.99138 13.91767 13.97996 13.99328 17.34555 17.34755 17.36619 17.40547 17.43331 17.43540 17.48510 17.51658 17.52326 23.78880 23.84919 23.85441 23.87191 23.96718 23.97477 23.99735 49.89248 49.89856 163.27882 189.11230 189.13778 189.17887 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 S S S P O O C C C C C C C H H H H H H H H H H H H H H H H H 0.382549 0.356303 -0.194900 -0.401921 -0.024454 -0.049084 -0.191473 -0.292591 -0.791601 -0.413502 -0.595774 -0.454787 -0.631334 0.199247 0.208338 0.214836 0.210716 0.258695 0.282815 0.203615 0.205447 0.176780 0.166080 0.176330 0.171945 0.166066 0.162330 0.162971 0.169052 0.167307 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 S S S P O O C C C C C C C 0.382549 0.356303 -0.194900 -0.401921 -0.024454 -0.049084 0.216113 0.132961 -0.250091 -0.004440 -0.076585 0.045554 -0.132004 0.00000 1.62266954e+00 -1.49547430e+00 1.93909073e-01 2.80279295e+02 -2.05625042e+01 2.52522429e+02 -9.94483878e+00 7.13650541e+00 2.25436048e+02 -12.1967 -11.2511 -0.0015 -0.0013 0.0007 5.2885 24.8254 44.6527 50.5111 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.5021 44.2781 50.4230 61.4415 69.5915 78.8356 89.3405 104.9019 122.9255 136.5530 158.9395 165.9753 224.8739 232.8444 257.7359 263.4390 274.1142 285.3724 298.3183 318.8085 354.4522 365.0047 387.8234 463.9253 481.2909 601.4060 624.4596 654.4407 706.8387 758.7906 789.1147 804.4957 825.2798 828.1979 835.3413 929.6859 965.3609 993.9430 1006.3280 1036.3668 1054.8054 1076.3934 1117.1872 1120.5394 1164.2699 1169.9086 1188.3623 1255.9492 1268.1689 1307.7183 1309.0305 1309.7534 1391.9768 1393.7288 1410.3226 1416.1673 1417.0960 1419.1896 1462.3707 1464.4867 1475.0312 1477.8694 1478.4380 1481.4512 1486.8711 1506.7686 1509.2358 3028.0122 3035.5599 3036.5709 3046.4153 3052.8820 3056.1555 3070.3064 3085.4994 3094.2904 3097.1770 3098.8495 3106.5991 3106.8307 3107.8401 3119.6857 3121.9962 3140.9038 4.8416 2.9905 3.0826 2.8283 2.6111 2.2512 3.1815 6.8995 5.0830 2.3040 3.4320 7.3189 2.4098 2.4991 1.2728 1.3443 2.7982 2.2789 2.7468 4.2896 4.1677 4.9705 7.7158 6.4001 9.2526 7.9937 13.6101 3.6973 6.8627 4.1468 4.6851 1.1158 1.0929 1.1029 1.6522 8.7901 2.9933 1.9861 2.3326 4.6574 1.2240 1.8548 2.0586 2.0596 1.5064 1.5240 1.0499 1.1423 1.2167 1.1828 1.1231 1.1378 1.2097 1.2075 1.2240 1.1408 1.2831 1.2332 1.0371 1.0374 1.0649 1.0568 1.0396 1.0508 1.0699 1.0836 1.0867 1.0348 1.0348 1.0350 1.0575 1.0587 1.0575 1.0601 1.1048 1.1018 1.1057 1.1054 1.1016 1.1069 1.1017 1.1081 1.1072 1.1080 0.0017 0.0035 0.0046 0.0063 0.0075 0.0082 0.0150 0.0447 0.0453 0.0253 0.0511 0.1188 0.0718 0.0798 0.0498 0.0550 0.1239 0.1093 0.1440 0.2569 0.3085 0.3902 0.6838 0.8116 1.2628 1.7035 3.1269 0.9330 2.0202 1.4067 1.7189 0.4255 0.4386 0.4457 0.6793 4.4763 1.6435 1.1560 1.3918 2.9473 0.8024 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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) 0 1-A -1963.6958425 3.432E-9 4.725E-6 0.2419743 0.2605581 -1963.4352844 -1963.4343402 -1963.502615 6.5419598,8.2056755,-14.7476352,8.3274929,6.4233334,2.5095684 C01 [X(C7H17O2P1S3)] 1.6706313 -0.9170861 -1.1291788 -0.7904495 0.1811374 0.2775643 0.2386009 -0.5143607 -0.1267911 0.4974003 -0.0476266 -0.6343373 -0.3495551 -0.0718952 0.2341443 -0.1810536 -0.1969482 0.0644065 0.1935861 -0.089189 -0.3367452 -1.0139864 0.1545013 0.5669619 0.1998597 -0.673455 -0.2837798 0.5005636 -0.2183024 -1.3392059 3.130686 -0.1514118 -0.7126292 -0.2790906 2.7420723 0.4309299 -0.3579146 0.2062191 3.1724092 -1.4098271 -0.7006251 0.1963285 -0.5663891 -2.0963897 0.2304928 0.1509721 0.3443232 -1.0636307 -1.6850481 -0.5954836 -0.3658562 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AuxInfo=1/0/N:7;8;9;10;11;12;13;5;6;4;1;2;3;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30/rA:30nS0S0S0P0O0O0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4437,-1.1706,1.2572;1.6951,-.3615,-1.525;-2.0714,.4833,2.698;-1.1837,.16,.9861;-.6715,1.4558,.184;-2.063,-.4427,-.2205;.382,2.3274,.711;-2.8954,-1.6366,-.0326;.9107,-1.627,-.4875;3.2571,-.0878,-.5905;.684,3.3581,-.3498;-3.2381,-2.1614,-1.406;4.0237,1.0906,-1.1798;1.2585,1.7162,.9353;.0177,2.7859,1.6331;-3.7833,-1.3404,.5284;-2.3339,-2.3721,.5487;1.5817,-2.4768,-.3493;.0183,-1.9689,-1.0101;2.9911,.1107,.4497;3.8481,-1.0055,-.6292;1.0306,2.8773,-1.2665;-.201,3.9589,-.5722;1.4717,4.0233,.0141;-3.8756,-3.0437,-1.303;-3.7797,-1.4098,-1.9852;-2.3342,-2.4469,-1.949;4.2845,.9201,-2.228;3.4435,2.0148,-1.1139;4.9536,1.2342,-.6228; Gaussian 16 6-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 84 C1[X(C7H17O2PS3)] 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 0 243.24246099999993 AuxInfo=1/0/N:7;8;9;10;11;12;13;5;6;4;1;2;3;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30/rA:30nS0S0S0P0O0O0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4437,-1.1706,1.2572;1.6951,-.3615,-1.525;-2.0714,.4833,2.698;-1.1837,.16,.9861;-.6715,1.4558,.184;-2.063,-.4427,-.2205;.382,2.3274,.711;-2.8954,-1.6366,-.0326;.9107,-1.627,-.4875;3.2571,-.0878,-.5905;.684,3.3581,-.3498;-3.2381,-2.1614,-1.406;4.0237,1.0906,-1.1798;1.2585,1.7162,.9353;.0177,2.7859,1.6331;-3.7833,-1.3404,.5284;-2.3339,-2.3721,.5487;1.5817,-2.4768,-.3493;.0183,-1.9689,-1.0101;2.9911,.1107,.4497;3.8481,-1.0055,-.6292;1.0306,2.8773,-1.2665;-.201,3.9589,-.5722;1.4717,4.0233,.0141;-3.8756,-3.0437,-1.303;-3.7797,-1.4098,-1.9852;-2.3342,-2.4469,-1.949;4.2845,.9201,-2.228;3.4435,2.0148,-1.1139;4.9536,1.2342,-.6228; oldchk=/home/valentin/Almacen/Insecticides/Phorate/gaussian/water/CONF794/opt-b #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 Phorate/ CONF794 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 32 32 32 31 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 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 1.0078250 1.0078250 0 0 0 1 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 13.6000000 12.9400000 5.6000000 5.6000000 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 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 433 A 420 A 420 660 433 69 69 1417.1137546755 30 30 30 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 -0.0340593698 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.156151 0.000000 3.337260 5.721384 0.000000 2.119502 3.855506 1.955325 0.000000 3.048556 3.438638 3.037396 1.607792 0.000000 2.999494 3.978879 3.061913 1.610039 2.388338 0.000000 3.540885 3.735516 3.656168 2.687842 1.465296 3.810318 0.000000 3.609776 4.992599 3.553823 2.682465 3.815257 1.467598 5.196877 0.000000 1.862921 1.814730 4.847089 3.122706 3.529646 3.211961 4.165727 3.833194 0.000000 3.535742 1.840603 6.287539 4.718809 4.291410 5.344671 3.974049 6.368903 2.808077 0.000000 4.811319 4.029725 5.014468 3.937046 2.395946 4.691247 1.509566 6.153005 4.992142 4.307276 0.000000 4.650813 5.252697 5.019803 3.915542 4.711692 2.395902 6.142943 1.509596 4.282739 6.866756 6.852941 0.000000 4.885495 2.765835 7.249550 5.716069 4.902833 6.349657 4.285630 7.525108 4.189909 1.524319 4.121145 7.959919 0.000000 3.016850 3.249764 3.964261 2.896351 2.087414 4.126641 1.091840 5.425299 3.650079 3.094673 2.162678 6.382612 3.537135 0.000000 3.997062 4.763752 3.286323 2.959264 2.084194 4.264790 1.092328 5.551518 4.976774 4.867853 2.168658 6.656705 5.180175 1.780626 0.000000 4.292713 5.931934 3.311117 3.036202 4.197724 2.079995 5.552942 1.091291 4.811219 7.237926 6.542405 2.170988 8.353219 5.910025 5.717840 0.000000 3.108173 4.957382 3.583552 2.815234 4.189209 2.094662 5.430187 1.092694 3.486592 6.146112 6.538270 2.163922 7.442880 5.456127 5.771500 1.779147 0.000000 2.362595 2.422690 5.602980 4.047564 4.563611 4.175837 5.063899 4.566221 1.091495 2.927829 5.903463 4.944359 4.402156 4.397271 5.837058 5.553800 4.018625 0.000000 2.441086 2.379172 4.912274 3.156192 3.691938 2.698980 4.642431 3.091205 1.089175 3.768823 5.408819 3.286060 5.043016 4.347764 5.440054 4.149011 2.850503 1.771657 0.000000 2.963633 2.408743 5.551823 4.209381 3.910824 5.128266 3.433547 6.159298 2.868167 1.091884 4.062891 6.885461 2.163699 2.411505 4.171091 6.928520 5.876224 3.052866 3.910677 0.000000 3.895569 2.419196 6.951781 5.411655 5.210192 5.951837 4.991797 6.799179 3.005768 1.092248 5.397257 7.221776 2.174324 4.069588 5.845036 7.725938 6.439881 2.716517 3.967418 1.773248 0.000000 4.806171 3.316365 5.574140 4.166683 2.649846 4.656877 2.152645 6.108336 4.572782 3.769081 1.091669 6.605307 3.486870 2.499670 3.072826 6.647142 6.493903 5.459945 4.957416 3.800394 4.839498 0.000000 5.484029 4.813446 5.125657 4.222093 2.656811 4.792143 2.156059 6.233893 5.696148 5.323024 1.092578 6.883150 5.142404 3.071260 2.507449 6.490538 6.774002 6.681749 5.948007 5.103187 6.406568 1.780128 0.000000 5.438620 4.652408 5.682272 4.787585 3.348704 5.700303 2.132928 7.149014 5.700207 4.522609 1.093339 7.902476 4.066750 2.493323 2.503323 7.526512 7.461151 6.511111 6.250372 4.219763 5.599082 1.774183 1.773629 0.000000 5.359050 6.186773 5.630542 4.769664 5.720403 3.350018 7.143606 2.134095 5.057709 7.753681 7.917088 1.093318 8.916588 7.350245 7.600121 2.502779 2.501308 5.568922 4.050118 7.757182 8.016448 7.689600 7.941853 8.959341 0.000000 5.329844 5.593245 5.332374 4.246394 4.751645 2.645088 6.209296 2.155410 4.928476 7.294433 6.732861 1.092534 8.233657 6.609481 6.716819 2.514564 3.071875 5.706037 3.960825 7.354213 7.757920 6.483425 6.605068 7.816165 1.773123 0.000000 4.430076 4.556792 5.499988 4.090743 4.748220 2.660470 6.103019 2.154957 3.652076 6.218795 6.735307 1.092430 7.316306 6.209587 6.763477 3.076000 2.498788 4.230183 2.577692 6.376091 6.483881 6.335207 6.890620 7.758969 1.774602 1.779368 0.000000 5.591900 2.973482 8.053181 6.388192 5.537730 6.795394 5.084071 7.931427 4.571623 2.180105 4.736566 8.170765 1.093534 4.449398 6.049362 8.820260 7.896311 4.730053 5.294322 3.081892 2.540616 3.916992 5.665310 4.750607 9.118891 8.397545 7.431161 0.000000 4.976662 2.978669 6.876739 5.409308 4.350840 6.095737 3.577806 7.394817 4.479961 2.174725 3.162776 7.884778 1.093183 3.010391 4.458303 8.135140 7.442221 4.921852 5.254713 2.504938 3.085565 2.566961 4.165987 3.032203 8.899013 8.041227 7.347508 1.773944 0.000000 5.445775 3.738716 7.806527 6.434934 5.686958 7.225359 4.886055 8.378352 4.954806 2.151045 4.776486 8.902137 1.093481 4.039010 5.644436 9.180793 8.214948 5.021541 5.896346 2.502746 2.497715 4.301632 5.830648 4.506438 9.834510 9.225912 8.271757 1.767249 1.769423 0.000000 C7H17O2PS3 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 0 243.24246099999993 AuxInfo=1/0/N:7;8;9;10;11;12;13;5;6;4;1;2;3;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30/rA:30nS0S0S0P0O0O0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1591,-.4722,1.6273;2.0278,-1.3728,-.4626;-2.4525,1.8701,1.0018;-1.2175,.6169,.1488;-.1653,1.2401,-.8949;-1.8274,-.4747,-.8654;.8771,2.181,-.4763;-2.9645,-1.319,-.4805;.6642,-1.825,.6463;3.2569,-.7522,.7589;1.7424,2.4574,-1.6819;-3.0121,-2.4726,-1.453;4.4482,-.1317,.0383;1.4521,1.7252,.3323;.392,3.087,-.1061;-3.8662,-.7059,-.5244;-2.8172,-1.6655,.5453;1.0127,-2.5131,1.4186;-.0907,-2.3295,.0447;2.7579,-.0085,1.3833;3.5662,-1.5867,1.3921;2.2038,1.5367,-2.0442;1.1564,2.9062,-2.4874;2.5344,3.1561,-1.3991;-3.8622,-3.1141,-1.2058;-3.1374,-2.1128,-2.477;-2.0982,-3.0681,-1.3937;4.9524,-.8558,-.6077;4.1425,.722,-.5721;5.1746,.2219,.7752; 0.6173485 0.3438499 0.2842417 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= 420 RedAO= T EigKep= 1.97D-05 NBF= 420 NBsUse= 420 1.00D-06 EigRej= -1.00D+00 NBFU= 420 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= 427 427 427 427 427 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1963.69584246477 -1963.69584246 1 1.959550756769e+03 -7.484350439089e+03 2.144015520521e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1887436800 LenX= 1887053380 LenY= 1886865450 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. PT306S Thu Apr 6 12:47:21 2023 -88.86614 -88.84490 -88.81649 -77.19684 -19.16598 -19.16370 -10.23366 -10.23294 -10.23117 -10.19453 -10.16114 -10.16099 -10.15951 -7.95272 -7.93125 -7.90436 -6.67913 -5.91641 -5.91258 -5.90688 -5.89523 -5.89151 -5.88487 -5.86872 -5.86116 -5.86083 -4.84119 -4.84103 -4.83913 -1.08736 -1.04395 -0.82763 -0.79759 -0.77276 -0.75953 -0.73890 -0.70463 -0.65296 -0.63789 -0.62056 -0.58713 -0.56696 -0.52769 -0.50190 -0.48654 -0.47591 -0.45954 -0.45519 -0.44137 -0.42847 -0.42413 -0.40914 -0.39913 -0.38704 -0.38659 -0.38164 -0.38004 -0.36291 -0.36107 -0.35601 -0.35219 -0.34592 -0.32170 -0.31768 -0.30246 -0.27821 -0.25708 -0.24975 -0.23111 -0.02016 -0.01353 0.00330 0.00973 0.01312 0.01730 0.02089 0.02988 0.03183 0.03540 0.03792 0.03996 0.04530 0.05477 0.05725 0.06273 0.06351 0.06535 0.06992 0.07466 0.07726 0.08332 0.08873 0.09269 0.09292 0.09550 0.09993 0.10323 0.10790 0.10888 0.11290 0.11592 0.12029 0.12586 0.13001 0.13286 0.13694 0.13782 0.14030 0.14540 0.14730 0.15755 0.16361 0.16736 0.17303 0.17625 0.17953 0.18375 0.18614 0.18631 0.19545 0.19673 0.20221 0.20730 0.20831 0.21423 0.22039 0.22193 0.22675 0.23003 0.23824 0.24033 0.24638 0.25017 0.25594 0.26068 0.26916 0.27235 0.27529 0.28352 0.29504 0.30110 0.30280 0.31179 0.31691 0.31846 0.32572 0.33377 0.33609 0.34342 0.34428 0.35220 0.35571 0.36322 0.36805 0.37163 0.37800 0.37907 0.39257 0.39873 0.41073 0.41538 0.42897 0.43617 0.43679 0.44851 0.46537 0.47088 0.48161 0.49034 0.49575 0.50066 0.52278 0.52946 0.54169 0.55441 0.55779 0.57106 0.57647 0.58554 0.60003 0.62003 0.62656 0.63649 0.64226 0.64674 0.65604 0.65892 0.66395 0.66980 0.67885 0.68196 0.68773 0.69586 0.70246 0.70878 0.71507 0.72612 0.73687 0.74255 0.74472 0.74969 0.76914 0.77390 0.78452 0.79680 0.80738 0.81900 0.82932 0.84363 0.85060 0.85721 0.86318 0.87342 0.88215 0.88807 0.89489 0.90467 0.91328 0.93288 0.94016 0.95556 0.96578 0.97691 0.98060 0.99160 1.00170 1.03197 1.04146 1.04756 1.06795 1.06881 1.08324 1.11051 1.12458 1.13319 1.15303 1.18621 1.19619 1.22697 1.25086 1.25613 1.25954 1.26601 1.27971 1.30790 1.32521 1.33952 1.35099 1.41736 1.46431 1.47084 1.47327 1.48843 1.51178 1.53093 1.53757 1.54475 1.55933 1.56205 1.56270 1.57561 1.57648 1.58896 1.59763 1.60650 1.61453 1.61561 1.62592 1.63718 1.64910 1.65567 1.66537 1.66909 1.67890 1.68043 1.69038 1.70127 1.70987 1.72063 1.73687 1.73939 1.74882 1.76539 1.77119 1.79146 1.80005 1.80370 1.80903 1.83283 1.84214 1.85360 1.86381 1.86910 1.88200 1.91126 1.93272 1.94821 1.98055 1.99015 1.99207 2.01981 2.03280 2.04552 2.05583 2.07205 2.09291 2.10728 2.10944 2.12717 2.13974 2.18075 2.18857 2.19278 2.23865 2.27317 2.28057 2.31081 2.33718 2.35269 2.35805 2.46396 2.46937 2.47210 2.47980 2.48321 2.48759 2.50461 2.51932 2.52711 2.54701 2.56550 2.58147 2.58920 2.58967 2.59970 2.60605 2.60814 2.63418 2.63835 2.64412 2.64820 2.66912 2.67640 2.69250 2.70165 2.71646 2.72318 2.80053 2.81627 2.82348 2.84380 2.86552 2.87121 2.88697 2.90678 2.92023 2.93624 2.94040 2.99824 3.00064 3.07591 3.07673 3.11037 3.14631 3.24340 3.25973 3.27344 3.30056 3.31524 3.44339 3.71357 3.76239 3.80840 3.81029 3.81672 3.81952 3.82258 3.82652 3.82856 3.83400 3.98566 4.00402 4.16634 4.22396 4.23166 5.05600 5.08665 5.11531 5.13410 5.41982 5.51288 7.15125 7.92064 7.95188 7.99138 13.91767 13.97996 13.99328 17.34555 17.34755 17.36619 17.40547 17.43331 17.43540 17.48510 17.51658 17.52326 23.78880 23.84919 23.85441 23.87191 23.96718 23.97477 23.99735 49.89248 49.89856 163.27882 189.11230 189.13778 189.17887 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 S S S P O O C C C C C C C H H H H H H H H H H H H H H H H H 0.382549 0.356304 -0.194900 -0.401920 -0.024454 -0.049084 -0.191473 -0.292592 -0.791602 -0.413502 -0.595774 -0.454788 -0.631334 0.199247 0.208338 0.214836 0.210716 0.258695 0.282815 0.203615 0.205447 0.176780 0.166080 0.176330 0.171945 0.166066 0.162330 0.162971 0.169052 0.167307 -0.00000 4.1244 -3.8011 0.4929 5.6305 -101.6985 -105.2000 -118.2836 17.5511 9.1893 -6.2407 6.6955 3.1941 -9.8896 17.5511 9.1893 -6.2407 26.0559 -13.1411 -13.7961 7.8226 -33.2880 -7.1101 11.1469 -7.7752 -4.6145 -8.4967 -3265.4974 -1655.7480 -855.2781 137.0289 100.7107 108.6623 -46.2697 38.9476 -22.1485 -850.6794 -721.3719 -417.5374 -18.2869 32.3465 12.6915 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS28 VALENTIN 2023-04-06T00:00:00.000 0 Wavefunction Phorate/ CONF794 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1963.6958425 RMSD=5.251e-09 Dipole=1.6706308,-0.9170847,-1.129179 Quadrupole=6.5419613,8.2056696,-14.7476309,8.327498,6.4233289,2.5095662 PG=C01 [X(C7H17O2P1S3)] 0 0.4437194601 -1.1706090267 1.2571867607 0 1.6951353506 -0.3615020797 -1.5250058644 0 -2.0714001535 0.4833478953 2.6979876401 0 -1.1836580512 0.1599660393 0.9860786921 0 -0.6714775594 1.4558440993 0.183978454 0 -2.0629539716 -0.4426615377 -0.2205298382 0 0.3819916917 2.3273548562 0.7110125362 0 -2.8953879352 -1.6366443574 -0.0326410628 0 0.9107061981 -1.6270368968 -0.487539746 0 3.2570731112 -0.0877997967 -0.5905236444 0 0.6839865997 3.358051081 -0.3497675816 0 -3.2381240808 -2.1613933207 -1.4059769038 0 4.0236745841 1.090595739 -1.1798072882 0 1.2585320218 1.7162374945 0.9353483512 0 0.0176978917 2.7858672067 1.6330951011 0 -3.7832747926 -1.3403944735 0.5284381747 0 -2.3339162717 -2.3720509721 0.5486558218 0 1.5816982115 -2.4767568171 -0.3493119267 0 0.0183205944 -1.9688751624 -1.0101256192 0 2.9911192625 0.1107331295 0.4496996596 0 3.8481008693 -1.0055128029 -0.6291821063 0 1.0306149215 2.8773068853 -1.2665421585 0 -0.2009895534 3.9589338427 -0.572215145 0 1.4717062889 4.0232764525 0.0140507478 0 -3.8755850876 -3.0436575229 -1.3030306988 0 -3.7796886538 -1.4098092172 -1.9851650915 0 -2.334232764 -2.4468720084 -1.9490116699 0 4.2845068698 0.9201154532 -2.2280053452 0 3.4434978895 2.0147679798 -1.1138607323 0 4.9536046022 1.2342198815 -0.6227592132 Gaussian 16 6-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 84 C1[X(C7H17O2PS3)] 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 0 243.24246099999993 AuxInfo=1/0/N:7;8;9;10;11;12;13;5;6;4;1;2;3;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30/rA:30nS0S0S0P0O0O0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4437,-1.1706,1.2572;1.6951,-.3615,-1.525;-2.0714,.4833,2.698;-1.1837,.16,.9861;-.6715,1.4558,.184;-2.063,-.4427,-.2205;.382,2.3274,.711;-2.8954,-1.6366,-.0326;.9107,-1.627,-.4875;3.2571,-.0878,-.5905;.684,3.3581,-.3498;-3.2381,-2.1614,-1.406;4.0237,1.0906,-1.1798;1.2585,1.7162,.9353;.0177,2.7859,1.6331;-3.7833,-1.3404,.5284;-2.3339,-2.3721,.5487;1.5817,-2.4768,-.3493;.0183,-1.9689,-1.0101;2.9911,.1107,.4497;3.8481,-1.0055,-.6292;1.0306,2.8773,-1.2665;-.201,3.9589,-.5722;1.4717,4.0233,.0141;-3.8756,-3.0437,-1.303;-3.7797,-1.4098,-1.9852;-2.3342,-2.4469,-1.949;4.2845,.9201,-2.228;3.4435,2.0148,-1.1139;4.9536,1.2342,-.6228; oldchk=/home/valentin/Almacen/Insecticides/Phorate/gaussian/water/CONF794/opt-b #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 Phorate/ CONF794 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 32 32 32 31 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 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 1.0078250 1.0078250 0 0 0 1 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 13.6000000 12.9400000 5.6000000 5.6000000 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 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 433 A 420 A 420 660 433 69 69 1417.1137546755 30 30 30 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 -0.0340593698 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.156151 0.000000 3.337260 5.721384 0.000000 2.119502 3.855506 1.955325 0.000000 3.048556 3.438638 3.037396 1.607792 0.000000 2.999494 3.978879 3.061913 1.610039 2.388338 0.000000 3.540885 3.735516 3.656168 2.687842 1.465296 3.810318 0.000000 3.609776 4.992599 3.553823 2.682465 3.815257 1.467598 5.196877 0.000000 1.862921 1.814730 4.847089 3.122706 3.529646 3.211961 4.165727 3.833194 0.000000 3.535742 1.840603 6.287539 4.718809 4.291410 5.344671 3.974049 6.368903 2.808077 0.000000 4.811319 4.029725 5.014468 3.937046 2.395946 4.691247 1.509566 6.153005 4.992142 4.307276 0.000000 4.650813 5.252697 5.019803 3.915542 4.711692 2.395902 6.142943 1.509596 4.282739 6.866756 6.852941 0.000000 4.885495 2.765835 7.249550 5.716069 4.902833 6.349657 4.285630 7.525108 4.189909 1.524319 4.121145 7.959919 0.000000 3.016850 3.249764 3.964261 2.896351 2.087414 4.126641 1.091840 5.425299 3.650079 3.094673 2.162678 6.382612 3.537135 0.000000 3.997062 4.763752 3.286323 2.959264 2.084194 4.264790 1.092328 5.551518 4.976774 4.867853 2.168658 6.656705 5.180175 1.780626 0.000000 4.292713 5.931934 3.311117 3.036202 4.197724 2.079995 5.552942 1.091291 4.811219 7.237926 6.542405 2.170988 8.353219 5.910025 5.717840 0.000000 3.108173 4.957382 3.583552 2.815234 4.189209 2.094662 5.430187 1.092694 3.486592 6.146112 6.538270 2.163922 7.442880 5.456127 5.771500 1.779147 0.000000 2.362595 2.422690 5.602980 4.047564 4.563611 4.175837 5.063899 4.566221 1.091495 2.927829 5.903463 4.944359 4.402156 4.397271 5.837058 5.553800 4.018625 0.000000 2.441086 2.379172 4.912274 3.156192 3.691938 2.698980 4.642431 3.091205 1.089175 3.768823 5.408819 3.286060 5.043016 4.347764 5.440054 4.149011 2.850503 1.771657 0.000000 2.963633 2.408743 5.551823 4.209381 3.910824 5.128266 3.433547 6.159298 2.868167 1.091884 4.062891 6.885461 2.163699 2.411505 4.171091 6.928520 5.876224 3.052866 3.910677 0.000000 3.895569 2.419196 6.951781 5.411655 5.210192 5.951837 4.991797 6.799179 3.005768 1.092248 5.397257 7.221776 2.174324 4.069588 5.845036 7.725938 6.439881 2.716517 3.967418 1.773248 0.000000 4.806171 3.316365 5.574140 4.166683 2.649846 4.656877 2.152645 6.108336 4.572782 3.769081 1.091669 6.605307 3.486870 2.499670 3.072826 6.647142 6.493903 5.459945 4.957416 3.800394 4.839498 0.000000 5.484029 4.813446 5.125657 4.222093 2.656811 4.792143 2.156059 6.233893 5.696148 5.323024 1.092578 6.883150 5.142404 3.071260 2.507449 6.490538 6.774002 6.681749 5.948007 5.103187 6.406568 1.780128 0.000000 5.438620 4.652408 5.682272 4.787585 3.348704 5.700303 2.132928 7.149014 5.700207 4.522609 1.093339 7.902476 4.066750 2.493323 2.503323 7.526512 7.461151 6.511111 6.250372 4.219763 5.599082 1.774183 1.773629 0.000000 5.359050 6.186773 5.630542 4.769664 5.720403 3.350018 7.143606 2.134095 5.057709 7.753681 7.917088 1.093318 8.916588 7.350245 7.600121 2.502779 2.501308 5.568922 4.050118 7.757182 8.016448 7.689600 7.941853 8.959341 0.000000 5.329844 5.593245 5.332374 4.246394 4.751645 2.645088 6.209296 2.155410 4.928476 7.294433 6.732861 1.092534 8.233657 6.609481 6.716819 2.514564 3.071875 5.706037 3.960825 7.354213 7.757920 6.483425 6.605068 7.816165 1.773123 0.000000 4.430076 4.556792 5.499988 4.090743 4.748220 2.660470 6.103019 2.154957 3.652076 6.218795 6.735307 1.092430 7.316306 6.209587 6.763477 3.076000 2.498788 4.230183 2.577692 6.376091 6.483881 6.335207 6.890620 7.758969 1.774602 1.779368 0.000000 5.591900 2.973482 8.053181 6.388192 5.537730 6.795394 5.084071 7.931427 4.571623 2.180105 4.736566 8.170765 1.093534 4.449398 6.049362 8.820260 7.896311 4.730053 5.294322 3.081892 2.540616 3.916992 5.665310 4.750607 9.118891 8.397545 7.431161 0.000000 4.976662 2.978669 6.876739 5.409308 4.350840 6.095737 3.577806 7.394817 4.479961 2.174725 3.162776 7.884778 1.093183 3.010391 4.458303 8.135140 7.442221 4.921852 5.254713 2.504938 3.085565 2.566961 4.165987 3.032203 8.899013 8.041227 7.347508 1.773944 0.000000 5.445775 3.738716 7.806527 6.434934 5.686958 7.225359 4.886055 8.378352 4.954806 2.151045 4.776486 8.902137 1.093481 4.039010 5.644436 9.180793 8.214948 5.021541 5.896346 2.502746 2.497715 4.301632 5.830648 4.506438 9.834510 9.225912 8.271757 1.767249 1.769423 0.000000 C7H17O2PS3 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 0 243.24246099999993 AuxInfo=1/0/N:7;8;9;10;11;12;13;5;6;4;1;2;3;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30/rA:30nS0S0S0P0O0O0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1591,-.4722,1.6273;2.0278,-1.3728,-.4626;-2.4525,1.8701,1.0018;-1.2175,.6169,.1488;-.1653,1.2401,-.8949;-1.8274,-.4747,-.8654;.8771,2.181,-.4763;-2.9645,-1.319,-.4805;.6642,-1.825,.6463;3.2569,-.7522,.7589;1.7424,2.4574,-1.6819;-3.0121,-2.4726,-1.453;4.4482,-.1317,.0383;1.4521,1.7252,.3323;.392,3.087,-.1061;-3.8662,-.7059,-.5244;-2.8172,-1.6655,.5453;1.0127,-2.5131,1.4186;-.0907,-2.3295,.0447;2.7579,-.0085,1.3833;3.5662,-1.5867,1.3921;2.2038,1.5367,-2.0442;1.1564,2.9062,-2.4874;2.5344,3.1561,-1.3991;-3.8622,-3.1141,-1.2058;-3.1374,-2.1128,-2.477;-2.0982,-3.0681,-1.3937;4.9524,-.8558,-.6077;4.1425,.722,-.5721;5.1746,.2219,.7752; 0.6173485 0.3438499 0.2842417 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= 420 RedAO= T EigKep= 1.97D-05 NBF= 420 NBsUse= 420 1.00D-06 EigRej= -1.00D+00 NBFU= 420 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= 427 427 427 427 427 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1963.69584246477 -1963.69584246 1 1.959550756769e+03 -7.484350439089e+03 2.144015520521e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1887436800 LenX= 1887053380 LenY= 1886865450 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 4.8249 256.97 0.0104 0.000 69 70 0.60949 69 71 -0.32394 -1963.51853126 2 Singlet-A 5.0902 243.57 0.0409 0.000 68 70 -0.25267 69 70 0.31194 69 71 0.55647 3 Singlet-A 5.2152 237.74 0.0095 0.000 67 70 0.13088 68 70 0.62213 69 70 0.13254 69 71 0.20761 4 Singlet-A 5.4733 226.52 0.0122 0.000 66 70 0.14438 67 70 -0.36422 68 71 0.51872 69 72 -0.18724 5 Singlet-A 5.5017 225.36 0.0058 0.000 67 70 0.52041 67 71 0.21055 68 70 -0.12933 68 71 0.37087 6 Singlet-A 5.5204 224.59 0.0043 0.000 67 70 -0.11019 68 71 0.16839 69 72 0.64016 7 Singlet-A 5.8089 213.44 0.0169 0.000 66 70 0.10571 67 70 -0.16013 67 71 0.45742 67 72 0.12870 67 73 -0.10333 68 72 -0.19343 68 73 0.11165 68 74 -0.13615 69 73 -0.24873 69 74 0.23374 8 Singlet-A 5.8601 211.57 0.0472 0.000 67 71 -0.27540 69 74 0.59114 69 78 0.10547 9 Singlet-A 5.8966 210.26 0.0297 0.000 66 70 0.17877 67 71 0.21330 69 73 0.54529 69 75 -0.17223 69 77 -0.11335 69 78 0.12868 10 Singlet-A 5.9631 207.92 0.0042 0.000 66 70 0.57125 67 71 -0.21402 68 71 -0.10380 69 75 0.19553 PT11529S Thu Apr 6 13:11:25 2023 -88.86614 -88.84490 -88.81649 -77.19684 -19.16598 -19.16370 -10.23366 -10.23294 -10.23117 -10.19453 -10.16114 -10.16099 -10.15951 -7.95272 -7.93125 -7.90436 -6.67913 -5.91641 -5.91258 -5.90688 -5.89523 -5.89151 -5.88487 -5.86872 -5.86116 -5.86083 -4.84119 -4.84103 -4.83913 -1.08736 -1.04395 -0.82763 -0.79759 -0.77276 -0.75953 -0.73890 -0.70463 -0.65296 -0.63789 -0.62056 -0.58713 -0.56696 -0.52769 -0.50190 -0.48654 -0.47591 -0.45954 -0.45519 -0.44137 -0.42847 -0.42413 -0.40914 -0.39913 -0.38704 -0.38659 -0.38164 -0.38004 -0.36291 -0.36107 -0.35601 -0.35219 -0.34592 -0.32170 -0.31768 -0.30246 -0.27821 -0.25708 -0.24975 -0.23111 -0.02016 -0.01353 0.00330 0.00973 0.01312 0.01730 0.02089 0.02988 0.03183 0.03540 0.03792 0.03996 0.04530 0.05477 0.05725 0.06273 0.06351 0.06535 0.06992 0.07466 0.07726 0.08332 0.08873 0.09269 0.09292 0.09550 0.09993 0.10323 0.10790 0.10888 0.11290 0.11592 0.12029 0.12586 0.13001 0.13286 0.13694 0.13782 0.14030 0.14540 0.14730 0.15755 0.16361 0.16736 0.17303 0.17625 0.17953 0.18375 0.18614 0.18631 0.19545 0.19673 0.20221 0.20730 0.20831 0.21423 0.22039 0.22193 0.22675 0.23003 0.23824 0.24033 0.24638 0.25017 0.25594 0.26068 0.26916 0.27235 0.27529 0.28352 0.29504 0.30110 0.30280 0.31179 0.31691 0.31846 0.32572 0.33377 0.33609 0.34342 0.34428 0.35220 0.35571 0.36322 0.36805 0.37163 0.37800 0.37907 0.39257 0.39873 0.41073 0.41538 0.42897 0.43617 0.43679 0.44851 0.46537 0.47088 0.48161 0.49034 0.49575 0.50066 0.52278 0.52946 0.54169 0.55441 0.55779 0.57106 0.57647 0.58554 0.60003 0.62003 0.62656 0.63649 0.64226 0.64674 0.65604 0.65892 0.66395 0.66980 0.67885 0.68196 0.68773 0.69586 0.70246 0.70878 0.71507 0.72612 0.73687 0.74255 0.74472 0.74969 0.76914 0.77390 0.78452 0.79680 0.80738 0.81900 0.82932 0.84363 0.85060 0.85721 0.86318 0.87342 0.88215 0.88807 0.89489 0.90467 0.91328 0.93288 0.94016 0.95556 0.96578 0.97691 0.98060 0.99160 1.00170 1.03197 1.04146 1.04756 1.06795 1.06881 1.08324 1.11051 1.12458 1.13319 1.15303 1.18621 1.19619 1.22697 1.25086 1.25613 1.25954 1.26601 1.27971 1.30790 1.32521 1.33952 1.35099 1.41736 1.46431 1.47084 1.47327 1.48843 1.51178 1.53093 1.53757 1.54475 1.55933 1.56205 1.56270 1.57561 1.57648 1.58896 1.59763 1.60650 1.61453 1.61561 1.62592 1.63718 1.64910 1.65567 1.66537 1.66909 1.67890 1.68043 1.69038 1.70127 1.70987 1.72063 1.73687 1.73939 1.74882 1.76539 1.77119 1.79146 1.80005 1.80370 1.80903 1.83283 1.84214 1.85360 1.86381 1.86910 1.88200 1.91126 1.93272 1.94821 1.98055 1.99015 1.99207 2.01981 2.03280 2.04552 2.05583 2.07205 2.09291 2.10728 2.10944 2.12717 2.13974 2.18075 2.18857 2.19278 2.23865 2.27317 2.28057 2.31081 2.33718 2.35269 2.35805 2.46396 2.46937 2.47210 2.47980 2.48321 2.48759 2.50461 2.51932 2.52711 2.54701 2.56550 2.58147 2.58920 2.58967 2.59970 2.60605 2.60814 2.63418 2.63835 2.64412 2.64820 2.66912 2.67640 2.69250 2.70165 2.71646 2.72318 2.80053 2.81627 2.82348 2.84380 2.86552 2.87121 2.88697 2.90678 2.92023 2.93624 2.94040 2.99824 3.00064 3.07591 3.07673 3.11037 3.14631 3.24340 3.25973 3.27344 3.30056 3.31524 3.44339 3.71357 3.76239 3.80840 3.81029 3.81672 3.81952 3.82258 3.82652 3.82856 3.83400 3.98566 4.00402 4.16634 4.22396 4.23166 5.05600 5.08665 5.11531 5.13410 5.41982 5.51288 7.15125 7.92064 7.95188 7.99138 13.91767 13.97996 13.99328 17.34555 17.34755 17.36619 17.40547 17.43331 17.43540 17.48510 17.51658 17.52326 23.78880 23.84919 23.85441 23.87191 23.96718 23.97477 23.99735 49.89248 49.89856 163.27882 189.11230 189.13778 189.17887 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 S S S P O O C C C C C C C H H H H H H H H H H H H H H H H H 0.382549 0.356304 -0.194900 -0.401920 -0.024454 -0.049084 -0.191473 -0.292592 -0.791602 -0.413502 -0.595774 -0.454788 -0.631334 0.199247 0.208338 0.214836 0.210716 0.258695 0.282815 0.203615 0.205447 0.176780 0.166080 0.176330 0.171945 0.166066 0.162330 0.162971 0.169052 0.167307 -0.00000 4.1244 -3.8011 0.4929 5.6305 -101.6985 -105.2000 -118.2836 17.5511 9.1893 -6.2407 6.6955 3.1941 -9.8896 17.5511 9.1893 -6.2407 26.0559 -13.1411 -13.7961 7.8226 -33.2880 -7.1101 11.1469 -7.7752 -4.6145 -8.4967 -3265.4974 -1655.7480 -855.2781 137.0289 100.7107 108.6623 -46.2697 38.9476 -22.1485 -850.6794 -721.3719 -417.5374 -18.2869 32.3465 12.6915 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS28 VALENTIN 2023-04-06T00:00:00.000 0 Electronic spectrum Phorate/ CONF794 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1963.6958425 RMSD=5.249e-09 PG=C01 [X(C7H17O2P1S3)] 0 0.4437194601 -1.1706090267 1.2571867607 0 1.6951353506 -0.3615020797 -1.5250058644 0 -2.0714001535 0.4833478953 2.6979876401 0 -1.1836580512 0.1599660393 0.9860786921 0 -0.6714775594 1.4558440993 0.183978454 0 -2.0629539716 -0.4426615377 -0.2205298382 0 0.3819916917 2.3273548562 0.7110125362 0 -2.8953879352 -1.6366443574 -0.0326410628 0 0.9107061981 -1.6270368968 -0.487539746 0 3.2570731112 -0.0877997967 -0.5905236444 0 0.6839865997 3.358051081 -0.3497675816 0 -3.2381240808 -2.1613933207 -1.4059769038 0 4.0236745841 1.090595739 -1.1798072882 0 1.2585320218 1.7162374945 0.9353483512 0 0.0176978917 2.7858672067 1.6330951011 0 -3.7832747926 -1.3403944735 0.5284381747 0 -2.3339162717 -2.3720509721 0.5486558218 0 1.5816982115 -2.4767568171 -0.3493119267 0 0.0183205944 -1.9688751624 -1.0101256192 0 2.9911192625 0.1107331295 0.4496996596 0 3.8481008693 -1.0055128029 -0.6291821063 0 1.0306149215 2.8773068853 -1.2665421585 0 -0.2009895534 3.9589338427 -0.572215145 0 1.4717062889 4.0232764525 0.0140507478 0 -3.8755850876 -3.0436575229 -1.3030306988 0 -3.7796886538 -1.4098092172 -1.9851650915 0 -2.334232764 -2.4468720084 -1.9490116699 0 4.2845068698 0.9201154532 -2.2280053452 0 3.4434978895 2.0147679798 -1.1138607323 0 4.9536046022 1.2342198815 -0.6227592132 Gaussian 16 6-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 84 C1[X(C7H17O2PS3)] 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 0 243.24246099999993 AuxInfo=1/0/N:7;8;9;10;11;12;13;5;6;4;1;2;3;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30/rA:30nS0S0S0P0O0O0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4437,-1.1706,1.2572;1.6951,-.3615,-1.525;-2.0714,.4833,2.698;-1.1837,.16,.9861;-.6715,1.4558,.184;-2.063,-.4427,-.2205;.382,2.3274,.711;-2.8954,-1.6366,-.0326;.9107,-1.627,-.4875;3.2571,-.0878,-.5905;.684,3.3581,-.3498;-3.2381,-2.1614,-1.406;4.0237,1.0906,-1.1798;1.2585,1.7162,.9353;.0177,2.7859,1.6331;-3.7833,-1.3404,.5284;-2.3339,-2.3721,.5487;1.5817,-2.4768,-.3493;.0183,-1.9689,-1.0101;2.9911,.1107,.4497;3.8481,-1.0055,-.6292;1.0306,2.8773,-1.2665;-.201,3.9589,-.5722;1.4717,4.0233,.0141;-3.8756,-3.0437,-1.303;-3.7797,-1.4098,-1.9852;-2.3342,-2.4469,-1.949;4.2845,.9201,-2.228;3.4435,2.0148,-1.1139;4.9536,1.2342,-.6228; oldchk=/home/valentin/Almacen/Insecticides/Phorate/gaussian/water/CONF794/opt-b #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 Phorate/ CONF794 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 32 32 32 31 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 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 1.0078250 1.0078250 0 0 0 1 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 13.6000000 12.9400000 5.6000000 5.6000000 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 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 770 A 692 A 692 997 770 69 69 1417.1137546755 30 30 30 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 -0.0340593698 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.156151 0.000000 3.337260 5.721384 0.000000 2.119502 3.855506 1.955325 0.000000 3.048556 3.438638 3.037396 1.607792 0.000000 2.999494 3.978879 3.061913 1.610039 2.388338 0.000000 3.540885 3.735516 3.656168 2.687842 1.465296 3.810318 0.000000 3.609776 4.992599 3.553823 2.682465 3.815257 1.467598 5.196877 0.000000 1.862921 1.814730 4.847089 3.122706 3.529646 3.211961 4.165727 3.833194 0.000000 3.535742 1.840603 6.287539 4.718809 4.291410 5.344671 3.974049 6.368903 2.808077 0.000000 4.811319 4.029725 5.014468 3.937046 2.395946 4.691247 1.509566 6.153005 4.992142 4.307276 0.000000 4.650813 5.252697 5.019803 3.915542 4.711692 2.395902 6.142943 1.509596 4.282739 6.866756 6.852941 0.000000 4.885495 2.765835 7.249550 5.716069 4.902833 6.349657 4.285630 7.525108 4.189909 1.524319 4.121145 7.959919 0.000000 3.016850 3.249764 3.964261 2.896351 2.087414 4.126641 1.091840 5.425299 3.650079 3.094673 2.162678 6.382612 3.537135 0.000000 3.997062 4.763752 3.286323 2.959264 2.084194 4.264790 1.092328 5.551518 4.976774 4.867853 2.168658 6.656705 5.180175 1.780626 0.000000 4.292713 5.931934 3.311117 3.036202 4.197724 2.079995 5.552942 1.091291 4.811219 7.237926 6.542405 2.170988 8.353219 5.910025 5.717840 0.000000 3.108173 4.957382 3.583552 2.815234 4.189209 2.094662 5.430187 1.092694 3.486592 6.146112 6.538270 2.163922 7.442880 5.456127 5.771500 1.779147 0.000000 2.362595 2.422690 5.602980 4.047564 4.563611 4.175837 5.063899 4.566221 1.091495 2.927829 5.903463 4.944359 4.402156 4.397271 5.837058 5.553800 4.018625 0.000000 2.441086 2.379172 4.912274 3.156192 3.691938 2.698980 4.642431 3.091205 1.089175 3.768823 5.408819 3.286060 5.043016 4.347764 5.440054 4.149011 2.850503 1.771657 0.000000 2.963633 2.408743 5.551823 4.209381 3.910824 5.128266 3.433547 6.159298 2.868167 1.091884 4.062891 6.885461 2.163699 2.411505 4.171091 6.928520 5.876224 3.052866 3.910677 0.000000 3.895569 2.419196 6.951781 5.411655 5.210192 5.951837 4.991797 6.799179 3.005768 1.092248 5.397257 7.221776 2.174324 4.069588 5.845036 7.725938 6.439881 2.716517 3.967418 1.773248 0.000000 4.806171 3.316365 5.574140 4.166683 2.649846 4.656877 2.152645 6.108336 4.572782 3.769081 1.091669 6.605307 3.486870 2.499670 3.072826 6.647142 6.493903 5.459945 4.957416 3.800394 4.839498 0.000000 5.484029 4.813446 5.125657 4.222093 2.656811 4.792143 2.156059 6.233893 5.696148 5.323024 1.092578 6.883150 5.142404 3.071260 2.507449 6.490538 6.774002 6.681749 5.948007 5.103187 6.406568 1.780128 0.000000 5.438620 4.652408 5.682272 4.787585 3.348704 5.700303 2.132928 7.149014 5.700207 4.522609 1.093339 7.902476 4.066750 2.493323 2.503323 7.526512 7.461151 6.511111 6.250372 4.219763 5.599082 1.774183 1.773629 0.000000 5.359050 6.186773 5.630542 4.769664 5.720403 3.350018 7.143606 2.134095 5.057709 7.753681 7.917088 1.093318 8.916588 7.350245 7.600121 2.502779 2.501308 5.568922 4.050118 7.757182 8.016448 7.689600 7.941853 8.959341 0.000000 5.329844 5.593245 5.332374 4.246394 4.751645 2.645088 6.209296 2.155410 4.928476 7.294433 6.732861 1.092534 8.233657 6.609481 6.716819 2.514564 3.071875 5.706037 3.960825 7.354213 7.757920 6.483425 6.605068 7.816165 1.773123 0.000000 4.430076 4.556792 5.499988 4.090743 4.748220 2.660470 6.103019 2.154957 3.652076 6.218795 6.735307 1.092430 7.316306 6.209587 6.763477 3.076000 2.498788 4.230183 2.577692 6.376091 6.483881 6.335207 6.890620 7.758969 1.774602 1.779368 0.000000 5.591900 2.973482 8.053181 6.388192 5.537730 6.795394 5.084071 7.931427 4.571623 2.180105 4.736566 8.170765 1.093534 4.449398 6.049362 8.820260 7.896311 4.730053 5.294322 3.081892 2.540616 3.916992 5.665310 4.750607 9.118891 8.397545 7.431161 0.000000 4.976662 2.978669 6.876739 5.409308 4.350840 6.095737 3.577806 7.394817 4.479961 2.174725 3.162776 7.884778 1.093183 3.010391 4.458303 8.135140 7.442221 4.921852 5.254713 2.504938 3.085565 2.566961 4.165987 3.032203 8.899013 8.041227 7.347508 1.773944 0.000000 5.445775 3.738716 7.806527 6.434934 5.686958 7.225359 4.886055 8.378352 4.954806 2.151045 4.776486 8.902137 1.093481 4.039010 5.644436 9.180793 8.214948 5.021541 5.896346 2.502746 2.497715 4.301632 5.830648 4.506438 9.834510 9.225912 8.271757 1.767249 1.769423 0.000000 C7H17O2PS3 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 0 243.24246099999993 AuxInfo=1/0/N:7;8;9;10;11;12;13;5;6;4;1;2;3;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30/rA:30nS0S0S0P0O0O0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1591,-.4722,1.6273;2.0278,-1.3728,-.4626;-2.4525,1.8701,1.0018;-1.2175,.6169,.1488;-.1653,1.2401,-.8949;-1.8274,-.4747,-.8654;.8771,2.181,-.4763;-2.9645,-1.319,-.4805;.6642,-1.825,.6463;3.2569,-.7522,.7589;1.7424,2.4574,-1.6819;-3.0121,-2.4726,-1.453;4.4482,-.1317,.0383;1.4521,1.7252,.3323;.392,3.087,-.1061;-3.8662,-.7059,-.5244;-2.8172,-1.6655,.5453;1.0127,-2.5131,1.4186;-.0907,-2.3295,.0447;2.7579,-.0085,1.3833;3.5662,-1.5867,1.3921;2.2038,1.5367,-2.0442;1.1564,2.9062,-2.4874;2.5344,3.1561,-1.3991;-3.8622,-3.1141,-1.2058;-3.1374,-2.1128,-2.477;-2.0982,-3.0681,-1.3937;4.9524,-.8558,-.6077;4.1425,.722,-.5721;5.1746,.2219,.7752; 0.6173485 0.3438499 0.2842417 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= 692 RedAO= T EigKep= 1.17D-05 NBF= 692 NBsUse= 692 1.00D-06 EigRej= -1.00D+00 NBFU= 692 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= 756 754 754 756 756 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1963.70021529323 -1963.76834869403 -0.068133400798 -1963.76474108709 0.003607606935 -1963.77089778363 -0.006156696534 -1963.77099891534 -0.000101131710 -1963.77100307373 -0.000004158390 -1963.77100362558 -0.000000551852 -1963.77100367834 -0.000000052759 -1963.77100368322 -0.000000004878 -1963.77100368363 -0.000000000417 -1963.77100368367 -0.000000000038 -1963.77100368 11 1.959294818336e+03 -7.484742156926e+03 2.144588015572e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1887436800 LenX= 1886237512 LenY= 1885643842 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. PT9662.400S Thu Apr 6 13:31:35 2023 -88.86272 -88.84352 -88.81290 -77.18274 -19.16332 -19.16104 -10.22989 -10.22976 -10.22812 -10.19250 -10.15961 -10.15931 -10.15771 -7.94829 -7.92875 -7.90026 -6.66122 -5.91151 -5.90815 -5.90337 -5.89242 -5.88906 -5.88313 -5.86362 -5.85766 -5.85739 -4.82365 -4.82351 -4.82152 -1.07885 -1.03710 -0.82278 -0.79200 -0.76953 -0.75729 -0.73247 -0.69945 -0.64884 -0.63490 -0.61825 -0.58484 -0.56354 -0.52256 -0.49801 -0.48435 -0.47254 -0.45722 -0.45372 -0.43950 -0.42607 -0.42144 -0.40602 -0.39707 -0.38596 -0.38538 -0.38065 -0.37876 -0.36103 -0.35963 -0.35386 -0.35063 -0.34359 -0.32002 -0.31598 -0.30026 -0.27580 -0.25556 -0.24850 -0.23001 -0.01913 -0.01233 0.00195 0.00881 0.01192 0.01661 0.01970 0.02888 0.03084 0.03375 0.03639 0.03839 0.04376 0.05246 0.05530 0.06067 0.06198 0.06375 0.06736 0.07272 0.07480 0.08065 0.08576 0.09048 0.09139 0.09395 0.09654 0.10006 0.10463 0.10803 0.10913 0.11231 0.11834 0.12121 0.12542 0.12999 0.13253 0.13525 0.13718 0.14047 0.14402 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3.39319 3.41746 3.42677 3.44540 3.45900 3.51318 3.52380 3.54181 3.56734 3.59007 3.59733 3.60428 3.62644 3.65170 3.67063 3.67222 3.68058 3.73292 3.76048 3.79451 3.82809 3.83350 3.85245 3.85860 3.86000 3.87574 3.88861 3.91199 3.94309 3.95945 3.96319 4.07527 4.09328 4.10039 4.13107 4.14104 4.16498 4.19860 4.22835 4.26045 4.27904 4.29560 4.30327 4.30414 4.30983 4.31574 4.32311 4.32506 4.33303 4.33535 4.35027 4.36449 4.37274 4.37403 4.39418 4.39989 4.41724 4.44796 4.45519 4.46420 4.48180 4.50069 4.51367 4.52495 4.53154 4.54243 4.56114 4.57934 4.58331 4.59891 4.62445 4.63005 4.63432 4.65112 4.66008 4.66950 4.67363 4.68437 4.69012 4.70558 4.71991 4.72748 4.78268 4.80261 4.80756 4.83668 4.85076 4.85387 4.86321 4.89853 4.93567 4.99070 5.09965 5.12006 5.13978 5.18483 5.20843 5.24314 5.25274 5.25969 5.28348 5.29538 5.31680 5.35907 5.36675 5.44501 5.46549 5.48205 5.49567 5.53696 5.55745 5.56185 5.56970 5.57398 5.59879 5.64298 5.71289 5.73263 5.73619 5.75259 5.75723 5.76989 5.77058 5.78101 5.79588 5.82956 5.85058 5.87375 5.89065 5.97240 6.26083 6.32814 6.44027 7.16090 7.16190 7.18191 7.19169 7.20632 7.21522 7.21881 7.22715 7.30747 7.33826 7.42078 7.42575 7.43302 7.43551 7.43867 7.53812 7.66906 7.74756 7.75461 7.75797 7.81055 7.82659 7.88352 7.89251 7.94805 7.96311 8.04199 8.05184 8.13604 8.18568 8.19908 8.21440 8.22262 8.23610 8.26091 8.26925 8.38443 8.41036 8.43579 14.19510 14.28959 14.29822 14.40264 14.40960 14.42927 14.44006 14.47103 14.49458 14.72965 14.79781 14.86858 14.95599 17.42360 17.47575 17.49222 17.57992 17.75658 17.77948 17.89819 17.90880 17.95890 24.01372 24.16815 24.23377 24.24707 24.44862 24.51633 24.52229 50.15751 50.17294 164.10050 189.29603 189.32222 189.40896 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 S S S P O O C C C C C C C H H H H H H H H H H H H H H H H H -0.389980 -0.228101 -0.696583 1.186120 -0.486232 -0.506061 0.099423 0.098723 -0.210027 -0.215510 -0.681760 -0.563154 -0.597303 0.223067 0.187019 0.183512 0.195433 0.201907 0.261869 0.207038 0.182582 0.184518 0.159866 0.171334 0.165169 0.159904 0.168601 0.171566 0.205750 0.161308 -0.00000 4.1490 -3.7972 0.3198 5.6334 -101.6888 -105.0551 -116.9132 17.2530 9.2433 -6.1676 6.1969 2.8306 -9.0275 17.2530 9.2433 -6.1676 25.9934 -13.1747 -13.3508 7.5213 -32.5918 -6.9214 10.2296 -7.4074 -4.4535 -8.2887 -3267.1408 -1655.8271 -849.9974 131.7967 100.2392 104.9836 -46.3099 39.3576 -22.2322 -851.3228 -718.9409 -416.8369 -18.0203 31.9907 12.1033 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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) GINC-BELVIS28 VALENTIN 2023-04-06T00:00:00.000 0 Single Point Phorate/ CONF794 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1963.7710037 RMSD=5.778e-09 Dipole=1.6527317,-0.8811612,-1.1850301 Quadrupole=6.3816503,7.9781799,-14.3598302,7.9746274,6.6517828,2.2381803 PG=C01 [X(C7H17O2P1S3)] 0 0.4437194601 -1.1706090267 1.2571867607 0 1.6951353506 -0.3615020797 -1.5250058644 0 -2.0714001535 0.4833478953 2.6979876401 0 -1.1836580512 0.1599660393 0.9860786921 0 -0.6714775594 1.4558440993 0.183978454 0 -2.0629539716 -0.4426615377 -0.2205298382 0 0.3819916917 2.3273548562 0.7110125362 0 -2.8953879352 -1.6366443574 -0.0326410628 0 0.9107061981 -1.6270368968 -0.487539746 0 3.2570731112 -0.0877997967 -0.5905236444 0 0.6839865997 3.358051081 -0.3497675816 0 -3.2381240808 -2.1613933207 -1.4059769038 0 4.0236745841 1.090595739 -1.1798072882 0 1.2585320218 1.7162374945 0.9353483512 0 0.0176978917 2.7858672067 1.6330951011 0 -3.7832747926 -1.3403944735 0.5284381747 0 -2.3339162717 -2.3720509721 0.5486558218 0 1.5816982115 -2.4767568171 -0.3493119267 0 0.0183205944 -1.9688751624 -1.0101256192 0 2.9911192625 0.1107331295 0.4496996596 0 3.8481008693 -1.0055128029 -0.6291821063 0 1.0306149215 2.8773068853 -1.2665421585 0 -0.2009895534 3.9589338427 -0.572215145 0 1.4717062889 4.0232764525 0.0140507478 0 -3.8755850876 -3.0436575229 -1.3030306988 0 -3.7796886538 -1.4098092172 -1.9851650915 0 -2.334232764 -2.4468720084 -1.9490116699 0 4.2845068698 0.9201154532 -2.2280053452 0 3.4434978895 2.0147679798 -1.1138607323 0 4.9536046022 1.2342198815 -0.6227592132