Gaussian 16 GINC-HAMILTON21 ALCAMI Optimization Ethoprophos CONF412 octanol EM64L-G16RevC.01 17-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 32 32 65 65 424 (5D, 7F) 6-311+G(d,p) 90 90 C1[X(C8H19O2PS2)] C1[X(C8H19O2PS2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 223.18816099999987 0 1 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;4;5;3;1;2;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32nS0S0P0O0O0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.7051,-.6351,1.027;-.832,1.4512,.7777;.0128,-.2198,-.1091;-.9807,-1.3917,.3447;.2641,-.0951,-1.5692;3.0103,.1516,.0116;-2.0166,1.9709,-.525;3.0245,1.6669,.0735;-3.151,1.004,-.8151;4.1933,2.2336,-.7191;-3.9774,.6151,.3979;-.81,-2.7301,-.1794;-1.6816,-2.9651,-1.3878;2.9169,-.2137,-1.0108;3.9364,-.2612,.4171;-1.449,2.2003,-1.4259;-2.406,2.9153,-.1395;2.0874,2.0639,-.323;3.0862,1.9888,1.1152;-3.7913,1.4986,-1.5517;-2.765,.1123,-1.3134;5.1501,1.8791,-.3308;4.2018,3.3232,-.6729;4.1365,1.9497,-1.7718;-3.3958,.0423,1.1203;-4.8278,-.0003,.102;-4.3697,1.4947,.9121;-1.0859,-3.3966,.6368;.2413,-2.9189,-.412;-1.5691,-4.0015,-1.7096;-2.7352,-2.802,-1.1599;-1.3991,-2.3262,-2.2237; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6488839/Gau-2585779.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6488839/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization Ethoprophos CONF412 octanol 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 32 32 31 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 1 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 2 2 3 3 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 3 6 3 7 4 5 12 8 14 15 9 16 17 10 18 19 11 20 21 22 23 24 25 26 27 13 28 29 30 31 32 2.0802 1.8312 2.0719 1.8358 1.6019 1.4868 1.4475 1.5167 1.0897 1.092 1.5186 1.0892 1.0919 1.5217 1.0922 1.0921 1.5184 1.0941 1.092 1.0917 1.0907 1.0917 1.09 1.0906 1.0917 1.5083 1.0893 1.0932 1.091 1.0903 1.0893 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 3 3 1 1 1 2 2 4 3 1 1 1 8 8 14 2 2 2 9 9 16 6 6 6 10 10 18 7 7 7 11 11 20 8 8 8 22 22 23 9 9 9 25 25 26 4 4 4 13 13 28 12 12 12 30 30 31 1 2 3 3 3 3 3 3 4 6 6 6 6 6 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 6 7 2 4 5 4 5 5 12 8 14 15 14 15 15 9 16 17 16 17 17 10 18 19 18 19 19 11 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 13 28 29 28 29 29 30 31 32 31 32 32 101.0285 100.8165 105.0082 101.7606 114.5509 102.4682 114.9372 116.3858 120.0465 114.4104 108.3689 103.6623 111.9602 110.7648 107.1247 115.937 108.0755 102.968 111.4326 110.5958 107.1972 110.9788 109.8988 109.5039 109.5492 110.1044 106.712 114.6438 106.1402 110.0599 109.5808 110.3541 105.5925 111.5298 110.8517 111.431 107.6033 107.7104 107.524 111.9404 110.6125 111.4366 107.4199 107.6366 107.5904 111.4687 105.3385 110.4951 111.0194 111.0 107.2982 108.948 111.5735 111.9341 107.6599 107.7008 108.8599 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 6 6 6 3 3 3 7 7 7 3 3 3 1 2 5 3 3 3 1 1 1 14 14 14 15 15 15 2 2 2 16 16 16 17 17 17 6 6 6 18 18 18 19 19 19 7 7 7 20 20 20 21 21 21 4 4 4 28 28 28 29 29 29 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 3 3 3 6 6 6 3 3 3 7 7 7 4 4 4 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 2 4 5 8 14 15 1 4 5 9 16 17 12 12 12 13 28 29 10 18 19 10 18 19 10 18 19 11 20 21 11 20 21 11 20 21 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 30 31 32 30 31 32 30 31 32 -97.9998 155.4932 29.0401 73.8507 -51.8407 -165.4195 165.9608 -88.0533 39.1579 65.0358 -60.8499 -174.0727 -77.4045 174.118 47.839 -94.4216 145.0786 29.5037 176.1278 -62.5453 54.3681 -60.083 61.2439 178.1574 59.4173 -179.2559 -62.3424 54.8443 175.9496 -70.2489 179.0095 -59.8852 53.9163 -61.858 59.2473 173.0488 -60.0945 -179.9729 60.3144 178.3735 58.4951 -61.2176 61.3135 -58.565 -178.2777 -65.7366 174.5058 54.8653 175.067 55.3095 -64.331 59.202 -60.5556 179.8039 -176.4207 -57.6927 64.5801 -59.3156 59.4124 -178.3148 59.9398 178.6678 -59.0594 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 437 A 424 A 662 437 1295.2266516450 32 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= 424 RedAO= T EigKep= 2.05D-05 NBF= 424 NBsUse= 424 1.00D-06 EigRej= -1.00D+00 NBFU= 424 Berny optimization. local minimum Step number 11 out of a maximum of 161 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.00415 0.00478 0.00494 0.00500 0.00570 0.00588 0.00663 0.00930 0.01229 0.01784 0.03553 0.03831 0.04506 0.04743 0.04967 0.05000 0.05146 0.05216 0.05521 0.05566 0.05584 0.05624 0.05661 0.05684 0.05748 0.05953 0.08163 0.08798 0.11412 0.11676 0.11954 0.11998 0.12110 0.12495 0.13364 0.13752 0.14008 0.14060 0.14685 0.15055 0.15974 0.15997 0.16000 0.16001 0.16002 0.16009 0.16029 0.16221 0.18136 0.20714 0.21246 0.21587 0.22289 0.22533 0.23205 0.23383 0.23779 0.24466 0.25438 0.27258 0.27818 0.29223 0.30394 0.30583 0.31036 0.31607 0.33282 0.34392 0.34427 0.34575 0.34579 0.34593 0.34614 0.34618 0.34665 0.34702 0.34720 0.34734 0.34745 0.34800 0.34846 0.34862 0.34890 0.34910 0.35006 0.37004 0.38252 0.52840 0.86962 -5.66990384e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 3.99646 3.51014 3.98094 3.52256 3.04545 2.83091 2.77935 2.88133 2.06155 2.06597 2.88514 2.06058 2.06661 2.89365 2.06652 2.06841 2.88659 2.07309 2.06577 2.06915 2.06715 2.06874 2.06544 2.06692 2.06981 2.85810 2.06045 2.06456 2.06843 2.06523 2.06377 1.75486 1.75029 1.86132 1.79343 1.98587 1.79144 2.00014 2.00865 2.11321 2.00843 1.87450 1.79734 1.94969 1.93893 1.88537 2.02836 1.87015 1.78382 1.94596 1.93795 1.88656 1.93494 1.91380 1.91161 1.91286 1.92258 1.86681 2.00219 1.84993 1.91532 1.91412 1.92138 1.85398 1.94259 1.93202 1.93974 1.88223 1.88334 1.88151 1.94346 1.93039 1.93994 1.88044 1.88365 1.88359 1.91623 1.82891 1.91272 1.95471 1.95107 1.89605 1.90598 1.93200 1.93773 1.89123 1.89304 1.90287 -1.66125 2.74445 0.56126 1.30657 -0.87635 -2.86412 2.89807 -1.50623 0.68403 1.16411 -1.02471 -3.00622 -1.40638 2.94654 0.76184 -1.79414 2.38689 0.35518 3.08607 -1.08264 0.96088 -1.05390 1.06058 3.10409 1.05268 -3.11603 -1.07251 1.01045 3.12508 -1.16304 -3.12291 -1.00828 0.98679 -1.01804 1.09660 3.09166 -1.05261 3.13746 1.04712 3.11555 1.02243 -1.06791 1.06615 -1.02698 -3.11731 -1.12752 3.06532 0.97331 3.07660 0.98625 -1.10575 1.04276 -1.04758 -3.13958 -3.06850 -0.98776 1.12818 -1.04440 1.03635 -3.13090 1.08810 -3.11435 -0.99840 0.00001 0.00002 -0.00000 0.00001 -0.00005 -0.00004 0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 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0.00072 0.00069 -0.00116 -0.00116 -0.00125 -0.00005 -0.00009 -0.00005 -0.00008 -0.00011 -0.00007 -0.00003 -0.00006 -0.00002 -0.00012 -0.00013 -0.00012 -0.00009 -0.00011 -0.00010 -0.00009 -0.00011 -0.00009 -0.00005 -0.00005 -0.00005 -0.00002 -0.00002 -0.00001 -0.00005 -0.00005 -0.00005 -0.00016 -0.00016 -0.00016 -0.00011 -0.00011 -0.00011 -0.00016 -0.00015 -0.00015 0.00007 0.00009 0.00002 0.00011 0.00014 0.00007 0.00010 0.00013 0.00006 0.00005 0.00006 -0.00002 0.00005 -0.00008 -0.00004 0.00004 -0.00002 -0.00001 -0.00000 -0.00005 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00003 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00007 0.00001 0.00008 -0.00004 -0.00004 -0.00002 0.00002 -0.00005 -0.00004 -0.00002 0.00003 0.00003 -0.00000 -0.00000 -0.00004 -0.00003 0.00002 0.00003 0.00000 0.00001 0.00003 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00002 0.00001 0.00000 0.00000 -0.00003 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00002 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00002 -0.00002 0.00002 0.00002 -0.00001 -0.00002 0.00000 -0.00020 -0.00019 -0.00024 0.00007 0.00008 0.00007 -0.00002 0.00006 0.00004 0.00001 0.00001 0.00000 0.00031 0.00028 0.00033 0.00018 0.00016 0.00019 0.00008 0.00010 0.00009 0.00005 0.00006 0.00006 0.00006 0.00008 0.00007 -0.00003 -0.00001 -0.00003 -0.00007 -0.00005 -0.00007 -0.00003 -0.00002 -0.00004 -0.00001 -0.00001 -0.00001 -0.00004 -0.00004 -0.00004 -0.00001 -0.00001 -0.00001 0.00003 0.00002 0.00003 0.00000 -0.00001 0.00000 0.00003 0.00002 0.00003 -0.00015 -0.00016 -0.00012 -0.00014 -0.00015 -0.00011 -0.00015 -0.00016 -0.00013 0.00008 0.00008 0.00002 0.00005 -0.00007 -0.00001 -0.00006 -0.00003 -0.00002 -0.00001 -0.00003 -0.00001 -0.00001 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00000 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 -0.00000 -0.00001 -0.00002 -0.00001 -0.00000 -0.00004 -0.00001 -0.00005 0.00015 -0.00005 -0.00012 0.00005 0.00002 -0.00000 -0.00006 -0.00002 0.00003 0.00003 0.00001 0.00003 -0.00000 -0.00002 -0.00002 0.00002 0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00000 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00000 -0.00011 0.00010 0.00005 0.00000 -0.00003 -0.00000 0.00004 -0.00002 -0.00002 0.00000 0.00000 -0.00000 -0.00048 -0.00039 -0.00049 -0.00003 -0.00001 -0.00004 0.00024 0.00034 0.00031 -0.00024 -0.00024 -0.00024 0.00096 0.00101 0.00102 -0.00099 -0.00099 -0.00107 0.00003 0.00001 0.00004 -0.00003 -0.00005 -0.00001 0.00003 0.00002 0.00005 -0.00014 -0.00015 -0.00015 -0.00016 -0.00016 -0.00017 -0.00012 -0.00013 -0.00013 -0.00006 -0.00006 -0.00006 -0.00005 -0.00005 -0.00006 -0.00006 -0.00006 -0.00006 -0.00013 -0.00014 -0.00013 -0.00011 -0.00012 -0.00011 -0.00012 -0.00013 -0.00012 -0.00008 -0.00007 -0.00010 -0.00003 -0.00001 -0.00004 -0.00006 -0.00004 -0.00007 3.99654 3.51021 3.98096 3.52261 3.04538 2.83091 2.77929 2.88130 2.06153 2.06595 2.88512 2.06057 2.06659 2.89366 2.06651 2.06840 2.88658 2.07308 2.06577 2.06913 2.06714 2.06873 2.06543 2.06691 2.06980 2.85810 2.06045 2.06455 2.06841 2.06522 2.06376 1.75482 1.75028 1.86128 1.79357 1.98581 1.79132 2.00019 2.00868 2.11320 2.00837 1.87448 1.79737 1.94972 1.93894 1.88541 2.02836 1.87013 1.78381 1.94598 1.93796 1.88657 1.93494 1.91381 1.91162 1.91285 1.92257 1.86683 2.00219 1.84991 1.91532 1.91413 1.92138 1.85398 1.94258 1.93204 1.93973 1.88222 1.88335 1.88150 1.94344 1.93038 1.93994 1.88045 1.88366 1.88358 1.91612 1.82901 1.91278 1.95471 1.95104 1.89604 1.90602 1.93198 1.93771 1.89123 1.89304 1.90287 -1.66174 2.74406 0.56077 1.30654 -0.87635 -2.86416 2.89831 -1.50589 0.68434 1.16388 -1.02495 -3.00647 -1.40541 2.94755 0.76286 -1.79513 2.38590 0.35412 3.08610 -1.08262 0.96092 -1.05393 1.06053 3.10408 1.05272 -3.11601 -1.07246 1.01030 3.12493 -1.16319 -3.12307 -1.00844 0.98662 -1.01816 1.09647 3.09153 -1.05266 3.13740 1.04706 3.11550 1.02237 -1.06797 1.06609 -1.02704 -3.11738 -1.12765 3.06518 0.97318 3.07649 0.98614 -1.10586 1.04264 -1.04771 -3.13971 -3.06859 -0.98782 1.12808 -1.04442 1.03634 -3.13094 1.08804 -3.11438 -0.99848 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000046 0.000007 0.001732 0.000591 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.834959e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 2 2 3 3 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 3 6 3 7 4 5 12 8 14 15 9 16 17 10 18 19 11 20 21 22 23 24 25 26 27 13 28 29 30 31 32 2.1148 1.8575 2.1066 1.8641 1.6116 1.4981 1.4708 1.5247 1.0909 1.0933 1.5268 1.0904 1.0936 1.5313 1.0936 1.0946 1.5275 1.097 1.0932 1.0949 1.0939 1.0947 1.093 1.0938 1.0953 1.5124 1.0903 1.0925 1.0946 1.0929 1.0921 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 3 3 1 1 1 2 2 4 3 1 1 1 8 8 14 2 2 2 9 9 16 6 6 6 10 10 18 7 7 7 11 11 20 8 8 8 22 22 23 9 9 9 25 25 26 4 4 4 13 13 28 12 12 12 30 30 31 1 2 3 3 3 3 3 3 4 6 6 6 6 6 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 6 7 2 4 5 4 5 5 12 8 14 15 14 15 15 9 16 17 16 17 17 10 18 19 18 19 19 11 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 13 28 29 28 29 29 30 31 32 31 32 32 100.5462 100.2841 106.646 102.7559 113.7818 102.642 114.5995 115.0874 121.0778 115.0748 107.4012 102.9802 111.7088 111.0926 108.0239 116.2166 107.1516 102.2056 111.4955 111.0366 108.0918 110.864 109.6526 109.5271 109.5989 110.1559 106.9603 114.7173 105.9932 109.7396 109.671 110.0868 106.225 111.3023 110.6968 111.1387 107.8436 107.9077 107.8024 111.3518 110.6029 111.1505 107.7411 107.9252 107.9215 109.7916 104.7887 109.5909 111.9965 111.7883 108.6355 109.2047 110.6953 111.024 108.3592 108.4629 109.0265 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 6 6 6 3 3 3 7 7 7 3 3 3 1 2 5 3 3 3 1 1 1 14 14 14 15 15 15 2 2 2 16 16 16 17 17 17 6 6 6 18 18 18 19 19 19 7 7 7 20 20 20 21 21 21 4 4 4 28 28 28 29 29 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 3 3 3 6 6 6 3 3 3 7 7 7 4 4 4 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 2 4 5 8 14 15 1 4 5 9 16 17 12 12 12 13 28 29 10 18 19 10 18 19 10 18 19 11 20 21 11 20 21 11 20 21 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 30 31 32 30 31 32 30 31 -95.1829 157.2455 32.1577 74.8609 -50.2109 -164.1019 166.0469 -86.3006 39.1921 66.6988 -58.7115 -172.244 -80.5795 168.8243 43.6503 -102.7969 136.7586 20.3505 176.819 -62.0304 55.0544 -60.3838 60.7667 177.8515 60.3143 -178.5351 -61.4504 57.8943 179.0538 -66.6374 -178.9297 -57.7701 56.5386 -58.3292 62.8304 177.1391 -60.3099 179.763 59.9955 178.5079 58.5809 -61.1867 61.0857 -58.8414 -178.609 -64.6022 175.6297 55.7668 176.2763 56.5082 -63.3547 59.746 -60.0221 -179.885 -175.8122 -56.5944 64.6401 -59.8396 59.3783 -179.3873 62.3433 -178.4388 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0336525823 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.18816099999987 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;4;5;3;1;2;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32nS0S0P0O0O0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.7051,-.6351,1.027;-.832,1.4512,.7777;.0128,-.2199,-.1091;-.9807,-1.3917,.3447;.2641,-.0951,-1.5691;3.0103,.1516,.0116;-2.0166,1.9709,-.525;3.0245,1.6669,.0734;-3.151,1.004,-.8151;4.1933,2.2336,-.7191;-3.9774,.6151,.3979;-.81,-2.7301,-.1794;-1.6816,-2.9651,-1.3878;2.9168,-.2137,-1.0108;3.9364,-.2612,.4171;-1.449,2.2003,-1.4258;-2.406,2.9153,-.1395;2.0874,2.0639,-.323;3.0862,1.9888,1.1152;-3.7913,1.4986,-1.5517;-2.765,.1123,-1.3134;5.1501,1.8791,-.3308;4.2018,3.3232,-.6729;4.1365,1.9497,-1.7718;-3.3958,.0423,1.1203;-4.8278,-.0003,.102;-4.3697,1.4947,.9121;-1.0859,-3.3966,.6368;.2413,-2.9189,-.412;-1.5691,-4.0015,-1.7096;-2.7352,-2.802,-1.1599;-1.3991,-2.3262,-2.2237; 0.000000 3.294223 0.000000 2.080184 2.071861 0.000000 2.872589 2.879570 1.601933 0.000000 3.017914 3.016735 1.486784 2.625578 0.000000 1.831164 4.127886 3.022861 4.291939 3.178200 0.000000 4.801118 1.835843 3.015050 3.624435 3.249680 5.372827 0.000000 2.819389 3.926230 3.558608 5.046819 3.663661 1.516666 5.085562 0.000000 5.446317 2.848702 3.464962 3.434396 3.666076 6.274722 1.518571 6.274251 0.000000 4.179591 5.301591 4.885541 6.406642 4.645836 2.503652 6.218490 1.521666 7.447197 0.000000 5.852313 3.276663 4.107966 3.606968 4.729090 7.013666 2.556283 7.087851 1.518415 8.404016 0.000000 3.488660 4.289575 2.642626 1.447494 3.166767 4.789099 4.865684 5.839642 4.452903 7.068456 4.642869 0.000000 4.767599 4.991508 3.470195 2.443020 3.472087 5.803923 5.022010 6.762968 4.270947 7.873220 4.612746 1.508307 0.000000 2.407979 4.474930 3.040869 4.291402 2.713416 1.089731 5.417307 2.173459 6.191961 2.775536 7.085322 4.573093 5.371941 0.000000 2.343149 5.079414 3.959012 5.045951 4.178344 1.092032 6.427126 2.160369 7.304201 2.753321 7.962189 5.383352 6.490841 1.755236 0.000000 4.899393 2.407816 3.118931 4.031990 2.867816 5.113564 1.089220 4.748067 2.168240 5.686461 3.497421 5.125556 5.170795 5.006000 6.201440 0.000000 5.555810 2.337129 3.959858 4.562499 4.270397 6.082516 1.091877 5.576180 2.159814 6.659690 2.837084 5.866848 6.054944 6.235578 7.115185 1.755521 0.000000 3.041878 3.179640 3.092828 4.669120 3.088500 2.149596 4.110019 1.092192 5.367225 2.149554 6.276973 5.603466 6.374186 2.519669 3.061479 3.706867 4.577012 0.000000 2.966396 3.969280 3.977791 5.344239 4.417284 2.144534 5.359926 1.092117 6.602955 2.156534 7.231540 6.254959 7.316922 3.065883 2.504478 5.202818 5.709336 1.752601 0.000000 6.435289 3.766423 4.416459 4.455303 4.357399 7.107752 2.104019 7.008896 1.094115 8.061499 2.148536 5.352882 4.939860 6.944341 8.166454 2.448454 2.433255 6.032317 7.392749 0.000000 5.100801 3.146762 3.045771 2.862738 3.046977 5.925467 2.153162 6.152914 1.092000 7.298703 2.156732 3.631453 3.263391 5.699225 6.931335 2.470710 3.060063 5.323131 6.607251 1.741219 0.000000 4.475754 6.098990 5.554015 6.981511 5.413300 2.771369 7.169893 2.174079 8.361179 1.091722 9.243342 7.535998 8.441303 3.135258 2.571621 6.696998 7.629178 3.068258 2.522439 9.032398 8.169204 0.000000 4.979041 5.563126 5.515379 7.079880 5.290905 3.456526 6.365477 2.164824 7.711269 1.090652 8.682150 7.874331 8.641079 3.778240 3.755830 5.810265 6.641832 2.485753 2.494556 8.245720 7.697842 1.761126 0.000000 4.519422 5.606653 4.947359 6.467607 4.383744 2.771623 6.278146 2.172861 7.410628 1.091733 8.504306 6.993134 7.625745 2.597440 3.117545 5.601748 6.811796 2.512127 3.072379 7.943663 7.156551 1.763202 1.760244 0.000000 5.146523 2.945346 3.632921 2.913840 4.543885 6.502196 2.885906 6.704832 2.175000 8.110440 1.090040 4.007729 4.274755 6.667549 7.372074 3.863924 3.289505 6.019560 6.767876 3.068675 2.515131 8.860647 8.467766 8.290757 0.000000 6.628523 4.304574 4.850090 4.098152 5.359952 7.840037 3.490163 8.027334 2.158939 9.329745 1.090619 4.865555 4.572533 7.827053 8.773730 4.311979 3.797897 7.229184 8.222733 2.460773 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AuxInfo=1/0/N:6;7;8;9;10;11;12;13;4;5;3;1;2;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32nS0S0P0O0O0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6376,1.1303,-1.0895;-.3975,-1.5584,-.7862;-.0027,.3565,-.0019;-1.2402,1.227,-.557;.1852,.3952,1.4838;3.0413,.6621,.0333;-1.5225,-2.2347,.5373;3.4199,-.8148,.0131;-2.8836,-1.5572,.6765;4.6329,-1.0791,.9095;-3.7367,-1.5714,-.5904;-1.5017,2.5832,-.0515;-2.657,2.5522,.9241;2.7815,.9983,1.0381;3.8639,1.2841,-.3294;-.9665,-2.2108,1.475;-1.6333,-3.2797,.2347;2.5731,-1.4163,.355;3.6361,-1.123,-1.0147;-3.4062,-2.0911,1.4797;-2.7507,-.5306,1.0281;5.5062,-.5095,.5753;4.8995,-2.1399,.8963;4.4254,-.7991,1.9473;-3.271,-.9903,-1.3904;-4.7226,-1.1398,-.3954;-3.8827,-2.5932,-.9571;-1.733,3.1715,-.9399;-.5947,2.9846,.4066;-2.8917,3.5746,1.2368;-3.5463,2.1227,.4561;-2.4046,1.9683,1.8118; 0.7353354 0.3599735 0.2830744 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= 431 431 431 431 431 MxSgAt= 32 MxSgA2= 32. 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= 424 RedAO= T EigKep= 2.28D-05 NBF= 424 NBsUse= 424 1.00D-06 EigRej= -1.00D+00 NBFU= 424 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= 431 431 431 431 431 MxSgAt= 32 MxSgA2= 32. 1 -1.77346510e-01 1.53004524e-01 1.57723800e-02 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 16 16 15 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.005267540 -0.007774721 0.008956695 0.000864439 0.008230985 0.008499034 0.000409756 0.002499696 0.004782200 -0.005246201 0.000818934 0.001566045 0.001244027 -0.000689588 -0.011698301 0.004768002 0.000188773 -0.002577605 -0.002368998 0.004165160 -0.004425344 -0.001081495 0.002706844 0.000041849 -0.001707066 -0.001107671 -0.003687709 0.002364036 0.001983800 -0.001795510 -0.002861385 -0.001949760 0.002398800 0.000860311 -0.011701387 -0.002062002 -0.002305473 -0.000916907 -0.003060199 -0.001179954 0.000019796 -0.001050567 0.000677129 -0.000511407 0.001130538 0.001170651 -0.000465229 -0.000910902 -0.000331253 0.000997156 0.001386237 -0.000948020 0.000107784 -0.000470059 0.000110913 0.000403790 0.001737078 -0.001250055 0.001052548 -0.001251693 0.001106240 -0.001331936 0.000286545 0.001847242 -0.000941201 0.001015652 -0.000046065 0.002314640 0.000161561 -0.000391781 -0.000843739 -0.001962135 0.001430441 -0.000871164 0.000775067 -0.001762155 -0.001309276 -0.000768930 -0.000626335 0.002331233 0.000812131 -0.000743373 0.000312064 0.001673331 0.000820828 0.001717734 0.000058808 0.000518169 -0.002594873 -0.000356284 -0.001513137 0.001171411 0.001412588 0.000903022 0.001986509 -0.000616918 0.011701387 0.003012805 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1604.82365372891 -1604.82365598976 -0.000002260854 -1604.82365600175 -0.000000011987 -1604.82365601196 -0.000000010212 -1604.82365601321 -0.000000001252 -1604.82365601345 -0.000000000237 -1604.82365601342 0.000000000034 -1604.82365601 7 1.601003884396e+03 -6.352776340782e+03 1.867923595210e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415187051 LenY= 1414995641 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) PT22640.800S 2024-09-17T01:50:02.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 S S P O O C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.162395 0.459938 -0.526654 -0.006569 -0.313116 -0.495383 -0.599366 -0.076961 -0.120496 -0.613168 -0.594602 -0.198320 -0.467972 0.240271 0.212547 0.234371 0.216600 0.194235 0.167703 0.159169 0.177694 0.148107 0.152332 0.149783 0.160319 0.150294 0.150373 0.189547 0.196660 0.162203 0.162139 0.165927 -0.00000 -88.85949 -88.85822 -77.18023 -19.15945 -19.10256 -10.23157 -10.20498 -10.20412 -10.16874 -10.16798 -10.16009 -10.15529 -10.15223 -7.94628 -7.94503 -6.66382 -5.90977 -5.90873 -5.90629 -5.90503 -5.90052 -5.89903 -4.82588 -4.82502 -4.82439 -1.06629 -0.98690 -0.81721 -0.81025 -0.77356 -0.74872 -0.73890 -0.67882 -0.65391 -0.63836 -0.59554 -0.58241 -0.55314 -0.49444 -0.48383 -0.47484 -0.46413 -0.45121 -0.44848 -0.43091 -0.42505 -0.41280 -0.40871 -0.39890 -0.39366 -0.38188 -0.37242 -0.37088 -0.35614 -0.35325 -0.34880 -0.34118 -0.33809 -0.33370 -0.33095 -0.31738 -0.30635 -0.29321 -0.26319 -0.25545 -0.02586 -0.00380 0.00154 0.00730 0.01621 0.02074 0.02748 0.03238 0.03627 0.03779 0.04130 0.04253 0.05021 0.05700 0.05926 0.05973 0.06867 0.07232 0.07832 0.08125 0.08683 0.08788 0.08842 0.09142 0.09373 0.09959 0.10359 0.10774 0.11106 0.11645 0.11742 0.11849 0.11949 0.13104 0.13547 0.14018 0.14252 0.14919 0.15103 0.15582 0.16019 0.16226 0.16590 0.17030 0.17619 0.17813 0.18395 0.18766 0.19209 0.19455 0.19944 0.20098 0.20292 0.20946 0.21399 0.21797 0.22608 0.22966 0.23208 0.23424 0.23778 0.24033 0.24707 0.25338 0.26208 0.26348 0.26707 0.27092 0.28152 0.28458 0.29444 0.29672 0.30102 0.30489 0.31201 0.31993 0.32082 0.32520 0.33088 0.33730 0.34457 0.35044 0.35396 0.36088 0.36489 0.37535 0.38015 0.38692 0.39090 0.39965 0.40387 0.41543 0.43467 0.44194 0.44377 0.45274 0.46147 0.46794 0.48846 0.49672 0.50571 0.51356 0.52141 0.52761 0.53413 0.53959 0.55536 0.56703 0.57970 0.58172 0.58975 0.61007 0.61094 0.62436 0.63353 0.64426 0.64702 0.65486 0.65941 0.67166 0.67454 0.67522 0.68745 0.69094 0.69609 0.70402 0.70824 0.71532 0.71939 0.72468 0.72991 0.74431 0.75319 0.76150 0.76415 0.76848 0.77438 0.78214 0.79285 0.80622 0.81751 0.82547 0.84776 0.85276 0.85936 0.86668 0.87871 0.88612 0.90892 0.91842 0.94963 0.96781 0.97056 0.97919 0.99006 0.99988 1.01743 1.03321 1.05897 1.06251 1.07243 1.07567 1.07962 1.10480 1.12604 1.13554 1.15209 1.18529 1.18968 1.20167 1.22128 1.23404 1.26029 1.26862 1.27284 1.28928 1.31379 1.33502 1.36628 1.38889 1.45115 1.46642 1.47071 1.47868 1.48375 1.50408 1.53204 1.53759 1.54280 1.55189 1.56289 1.57073 1.57502 1.58240 1.58518 1.59376 1.60299 1.60432 1.61265 1.61842 1.62811 1.62864 1.64030 1.64416 1.65019 1.66242 1.67074 1.68507 1.69683 1.70416 1.71547 1.71846 1.73219 1.73620 1.75177 1.75671 1.76101 1.78238 1.78953 1.80472 1.81523 1.81857 1.83471 1.84736 1.86769 1.88384 1.89295 1.91112 1.93480 1.95648 1.96706 1.98957 1.99757 2.01989 2.02466 2.05370 2.06396 2.06615 2.10287 2.11035 2.11482 2.12786 2.14990 2.17398 2.19094 2.19725 2.22452 2.25164 2.28326 2.30852 2.31530 2.32596 2.34199 2.35144 2.36940 2.37235 2.46505 2.46781 2.48550 2.49232 2.49814 2.50376 2.51456 2.52271 2.52641 2.54433 2.55558 2.57663 2.58418 2.59057 2.60023 2.60461 2.62314 2.64676 2.65191 2.66174 2.66542 2.66959 2.67735 2.69046 2.70343 2.71078 2.72318 2.74256 2.76137 2.76721 2.77834 2.79038 2.81181 2.83943 2.85459 2.85708 2.86582 2.87925 2.88288 2.89154 2.89782 2.93338 2.96336 2.98801 3.04727 3.05462 3.07591 3.10999 3.18924 3.22794 3.27606 3.32184 3.35259 3.36423 3.55289 3.74316 3.75210 3.80993 3.81361 3.81576 3.82197 3.82535 3.82591 3.83174 3.83974 3.84545 3.96707 4.08756 4.13297 4.23114 4.25023 4.29827 5.07534 5.10001 5.12412 5.16000 5.22330 5.45353 7.20795 7.93252 7.94953 13.98166 14.02620 14.03057 17.33684 17.37069 17.42654 17.46462 17.47001 17.51160 23.83355 23.83933 23.85025 23.89146 23.90163 23.97520 23.97836 23.98729 49.90598 49.91992 163.32976 189.12043 189.13670 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 S S P O O C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.176917 0.436389 -0.513614 -0.041923 -0.336645 -0.451135 -0.580831 -0.094262 -0.112687 -0.613908 -0.589830 -0.219461 -0.456554 0.239320 0.211351 0.233352 0.214799 0.190661 0.166970 0.159850 0.176007 0.149158 0.153595 0.150802 0.159205 0.151971 0.149936 0.192680 0.201642 0.165185 0.164987 0.166074 -0.00000 -2.51906738e-01 1.23565599e-01 6.00940083e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6403 0.3141 0.1527 0.7293 -88.6856 -92.0667 -113.9586 -0.0639 -2.7855 -2.1836 9.5514 6.1702 -15.7216 -0.0639 -2.7855 -2.1836 20.0711 14.7089 -1.7002 -28.2013 8.4342 7.3407 -4.0491 0.1368 8.1752 2.4181 -3557.9632 -1466.5018 -572.7822 16.6196 -39.9592 -27.8967 -1.0182 -2.9151 -12.2456 -827.9454 -722.1503 -356.8175 -7.2868 -6.4498 -3.9543 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1604.823656 7.669E-9 1.116E-5 6.6896865,4.8309386,-11.5206251,0.4700195,3.2148288,0.1058356 C01 [X(C8H19O2P1S2)] -0.2104416 -0.1772723 -0.0813979 0.000001304 -0.000001883 0.000013319 0.000009172 -0.000006959 0.000013282 -0.000026437 -0.000041537 -0.000027754 -0.000002774 0.000057429 -0.000023847 -0.000004300 0.000001488 0.000039784 0.000015046 0.000010003 -0.000012289 -0.000018948 -0.000003490 -0.000018418 -0.000007384 -0.000014566 0.000005268 0.000011702 0.000011641 0.000010265 0.000000708 0.000004275 0.000003455 0.000002182 -0.000000008 -0.000007213 0.000011618 -0.000009876 0.000003317 0.000006254 0.000004914 0.000009838 -0.000000046 -0.000002913 0.000007986 -0.000000812 0.000002287 0.000002862 0.000004607 -0.000000141 0.000002062 -0.000001089 -0.000000937 -0.000006184 0.000001150 0.000002507 0.000002233 0.000000008 0.000001284 0.000000979 -0.000001681 -0.000003179 -0.000007550 -0.000000131 -0.000003234 -0.000006981 -0.000000093 0.000000895 0.000004123 0.000001353 0.000000193 0.000001136 0.000001489 -0.000000147 0.000003227 -0.000002961 0.000001160 -0.000001961 -0.000000536 0.000000802 -0.000003647 -0.000001100 -0.000000429 -0.000004505 0.000001157 -0.000001516 0.000000710 -0.000000531 -0.000003465 0.000003216 0.000001645 0.000000241 -0.000001658 -0.000000808 -0.000002885 -0.000002359 0.000000239 -0.000001954 -0.000002696 223.18816099999987 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;4;5;3;1;2;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32nS0S0P0O0O0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8198,-.6818,1.0256;-.8068,1.4379,.7594;.085,-.2619,-.1087;-.9184,-1.4464,.324;.3382,-.15,-1.5809;3.1079,.1941,.0137;-2.0089,1.9067,-.5859;3.1053,1.7137,.1396;-3.1511,.9265,-.8414;4.2502,2.3299,-.6691;-4.0328,.6425,.3732;-.8124,-2.7868,-.272;-1.8975,-2.9734,-1.309;2.982,-.1251,-1.0218;4.0438,-.23,.3871;-1.426,2.0855,-1.49;-2.3891,2.8688,-.2312;2.1502,2.1105,-.2156;3.195,1.9936,1.194;-3.7566,1.3698,-1.6417;-2.7522,-.0089,-1.2427;5.2233,1.9708,-.3182;4.2433,3.4201,-.5802;4.1624,2.0801,-1.7313;-3.4706,.1397,1.1642;-4.871,-.0039,.0976;-4.4439,1.5689,.7884;-.9265,-3.4742,.5667;.1842,-2.9199,-.6994;-1.8568,-3.9979,-1.6924;-2.8844,-2.8094,-.8692;-1.7619,-2.2853,-2.1461; Gaussian 16 GINC-HAMILTON21 ALCAMI Optimization Ethoprophos CONF412 octanol EM64L-G16RevC.01 90 C1[X(C8H19O2PS2)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.18816099999987 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;4;5;3;1;2;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32nS0S0P0O0O0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8198,-.6818,1.0256;-.8068,1.4379,.7594;.085,-.2619,-.1087;-.9184,-1.4464,.324;.3382,-.15,-1.5809;3.1079,.1941,.0137;-2.0089,1.9067,-.5859;3.1053,1.7137,.1396;-3.1511,.9265,-.8414;4.2502,2.3299,-.6691;-4.0328,.6425,.3732;-.8124,-2.7868,-.272;-1.8975,-2.9734,-1.309;2.982,-.1251,-1.0218;4.0438,-.23,.3871;-1.426,2.0855,-1.49;-2.3891,2.8688,-.2312;2.1502,2.1105,-.2156;3.195,1.9936,1.194;-3.7566,1.3698,-1.6417;-2.7522,-.0089,-1.2427;5.2233,1.9708,-.3182;4.2433,3.4201,-.5802;4.1624,2.0801,-1.7313;-3.4706,.1397,1.1642;-4.871,-.0039,.0976;-4.4439,1.5689,.7884;-.9265,-3.4742,.5667;.1842,-2.9199,-.6994;-1.8568,-3.9979,-1.6924;-2.8844,-2.8094,-.8692;-1.7619,-2.2853,-2.1461; Optimization Ethoprophos CONF412 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 32 32 31 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 1 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 12.9400000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 2 2 3 3 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 3 6 3 7 4 5 12 8 14 15 9 16 17 10 18 19 11 20 21 22 23 24 25 26 27 13 28 29 30 31 32 2.1148 1.8575 2.1066 1.8641 1.6116 1.4981 1.4708 1.5247 1.0909 1.0933 1.5268 1.0904 1.0936 1.5313 1.0936 1.0946 1.5275 1.097 1.0932 1.0949 1.0939 1.0947 1.093 1.0938 1.0953 1.5124 1.0903 1.0925 1.0946 1.0929 1.0921 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 3 3 1 1 1 2 2 4 3 1 1 1 8 8 14 2 2 2 9 9 16 6 6 6 10 10 18 7 7 7 11 11 20 8 8 8 22 22 23 9 9 9 25 25 26 4 4 4 13 13 28 12 12 12 30 30 31 1 2 3 3 3 3 3 3 4 6 6 6 6 6 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 6 7 2 4 5 4 5 5 12 8 14 15 14 15 15 9 16 17 16 17 17 10 18 19 18 19 19 11 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 13 28 29 28 29 29 30 31 32 31 32 32 100.5462 100.2841 106.646 102.7559 113.7818 102.642 114.5995 115.0874 121.0778 115.0748 107.4012 102.9802 111.7088 111.0926 108.0239 116.2166 107.1516 102.2056 111.4955 111.0366 108.0918 110.864 109.6526 109.5271 109.5989 110.1559 106.9603 114.7173 105.9932 109.7396 109.671 110.0868 106.225 111.3023 110.6968 111.1387 107.8436 107.9077 107.8024 111.3518 110.6029 111.1505 107.7411 107.9252 107.9215 109.7916 104.7887 109.5909 111.9965 111.7883 108.6355 109.2047 110.6953 111.024 108.3592 108.4629 109.0265 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 6 6 6 3 3 3 7 7 7 3 3 3 1 2 5 3 3 3 1 1 1 14 14 14 15 15 15 2 2 2 16 16 16 17 17 17 6 6 6 18 18 18 19 19 19 7 7 7 20 20 20 21 21 21 4 4 4 28 28 28 29 29 29 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 3 3 3 6 6 6 3 3 3 7 7 7 4 4 4 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 2 4 5 8 14 15 1 4 5 9 16 17 12 12 12 13 28 29 10 18 19 10 18 19 10 18 19 11 20 21 11 20 21 11 20 21 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 30 31 32 30 31 32 30 31 32 -95.1829 157.2455 32.1577 74.8609 -50.2109 -164.1019 166.0469 -86.3006 39.1921 66.6988 -58.7115 -172.244 -80.5795 168.8243 43.6503 -102.7969 136.7586 20.3505 176.819 -62.0304 55.0544 -60.3838 60.7667 177.8515 60.3143 -178.5351 -61.4504 57.8943 179.0538 -66.6374 -178.9297 -57.7701 56.5386 -58.3292 62.8304 177.1391 -60.3099 179.763 59.9955 178.5079 58.5809 -61.1867 61.0857 -58.8414 -178.609 -64.6022 175.6297 55.7668 176.2763 56.5082 -63.3547 59.746 -60.0221 -179.885 -175.8122 -56.5944 64.6401 -59.8396 59.3783 -179.3873 62.3433 -178.4388 -57.2044 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00221 0.00225 0.00228 0.00283 0.00306 0.00319 0.00533 0.00555 0.00762 0.00926 0.01277 0.03532 0.03712 0.03806 0.03827 0.04137 0.04178 0.04308 0.04458 0.04486 0.04511 0.04519 0.04526 0.04533 0.04807 0.04841 0.06148 0.07030 0.07233 0.08768 0.08947 0.09309 0.09892 0.10191 0.10385 0.10530 0.11402 0.12068 0.12095 0.12301 0.12378 0.12426 0.13121 0.13145 0.13363 0.13746 0.13801 0.14111 0.14370 0.15320 0.15884 0.15908 0.16266 0.16518 0.16611 0.18224 0.18473 0.21259 0.22369 0.22419 0.23508 0.26715 0.27734 0.28165 0.29175 0.29610 0.31059 0.31612 0.31739 0.32618 0.32787 0.32923 0.32950 0.33078 0.33358 0.33412 0.33447 0.33498 0.33520 0.33576 0.33784 0.33890 0.34037 0.34184 0.34237 0.34288 0.34426 0.34615 0.35367 0.55235 Angle between quadratic step and forces= 71.08 degrees. 1 2 0.00093103 0.00000091 0.00000029 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 3.99646 3.51014 3.98094 3.52256 3.04545 2.83091 2.77935 2.88133 2.06155 2.06597 2.88514 2.06058 2.06661 2.89365 2.06652 2.06841 2.88659 2.07309 2.06577 2.06915 2.06715 2.06874 2.06544 2.06692 2.06981 2.85810 2.06045 2.06456 2.06843 2.06523 2.06377 1.75486 1.75029 1.86132 1.79343 1.98587 1.79144 2.00014 2.00865 2.11321 2.00843 1.87450 1.79734 1.94969 1.93893 1.88537 2.02836 1.87015 1.78382 1.94596 1.93795 1.88656 1.93494 1.91380 1.91161 1.91286 1.92258 1.86681 2.00219 1.84993 1.91532 1.91412 1.92138 1.85398 1.94259 1.93202 1.93974 1.88223 1.88334 1.88151 1.94346 1.93039 1.93994 1.88044 1.88365 1.88359 1.91623 1.82891 1.91272 1.95471 1.95107 1.89605 1.90598 1.93200 1.93773 1.89123 1.89304 1.90287 -1.66125 2.74445 0.56126 1.30657 -0.87635 -2.86412 2.89807 -1.50623 0.68403 1.16411 -1.02471 -3.00622 -1.40638 2.94654 0.76184 -1.79414 2.38689 0.35518 3.08607 -1.08264 0.96088 -1.05390 1.06058 3.10409 1.05268 -3.11603 -1.07251 1.01045 3.12508 -1.16304 -3.12291 -1.00828 0.98679 -1.01804 1.09660 3.09166 -1.05261 3.13746 1.04712 3.11555 1.02243 -1.06791 1.06615 -1.02698 -3.11731 -1.12752 3.06532 0.97331 3.07660 0.98625 -1.10575 1.04276 -1.04758 -3.13958 -3.06850 -0.98776 1.12818 -1.04440 1.03635 -3.13090 1.08810 -3.11435 -0.99840 0.00001 0.00002 -0.00000 0.00001 -0.00005 -0.00004 0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00013 0.00012 -0.00000 0.00013 -0.00018 -0.00006 0.00008 -0.00004 -0.00002 -0.00001 -0.00006 -0.00001 -0.00001 0.00002 0.00000 -0.00000 -0.00000 0.00001 0.00002 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00004 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00010 -0.00011 0.00000 0.00027 -0.00012 -0.00013 -0.00000 0.00001 -0.00004 -0.00011 -0.00004 0.00003 0.00007 0.00002 0.00003 -0.00005 -0.00007 0.00004 0.00007 0.00001 0.00001 0.00004 0.00003 -0.00001 -0.00002 -0.00003 -0.00001 -0.00000 0.00003 0.00003 -0.00002 -0.00000 -0.00005 0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00002 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00015 0.00008 0.00003 0.00005 -0.00000 -0.00001 0.00002 0.00004 -0.00001 -0.00001 -0.00004 -0.00000 -0.00059 -0.00055 -0.00068 0.00007 0.00009 0.00006 0.00009 0.00034 0.00026 0.00010 0.00011 0.00011 0.00186 0.00182 0.00191 -0.00130 -0.00134 -0.00138 0.00022 0.00024 0.00024 0.00013 0.00015 0.00015 0.00023 0.00025 0.00025 0.00008 0.00008 0.00006 -0.00000 -0.00000 -0.00002 0.00006 0.00006 0.00004 0.00000 0.00000 0.00000 -0.00005 -0.00005 -0.00005 -0.00001 -0.00001 -0.00001 0.00001 -0.00000 0.00001 -0.00002 -0.00003 -0.00002 0.00005 0.00004 0.00004 -0.00038 -0.00036 -0.00034 -0.00034 -0.00031 -0.00030 -0.00031 -0.00029 -0.00028 0.00013 0.00012 -0.00000 0.00013 -0.00018 -0.00006 0.00008 -0.00004 -0.00002 -0.00001 -0.00006 -0.00001 -0.00001 0.00002 0.00000 -0.00000 -0.00000 0.00001 0.00002 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00004 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00010 -0.00011 0.00000 0.00027 -0.00012 -0.00013 -0.00000 0.00001 -0.00004 -0.00011 -0.00004 0.00003 0.00007 0.00002 0.00003 -0.00005 -0.00007 0.00004 0.00007 0.00001 0.00001 0.00004 0.00003 -0.00001 -0.00002 -0.00003 -0.00001 -0.00000 0.00003 0.00003 -0.00002 -0.00000 -0.00005 0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00002 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00015 0.00008 0.00003 0.00005 -0.00000 -0.00001 0.00002 0.00004 -0.00001 -0.00001 -0.00004 -0.00000 -0.00059 -0.00055 -0.00068 0.00007 0.00009 0.00006 0.00009 0.00034 0.00026 0.00010 0.00011 0.00011 0.00186 0.00182 0.00191 -0.00130 -0.00134 -0.00138 0.00022 0.00024 0.00024 0.00013 0.00015 0.00015 0.00023 0.00025 0.00025 0.00008 0.00008 0.00006 -0.00000 -0.00000 -0.00002 0.00006 0.00006 0.00004 0.00000 0.00000 0.00000 -0.00005 -0.00005 -0.00005 -0.00001 -0.00001 -0.00001 0.00001 -0.00000 0.00001 -0.00002 -0.00003 -0.00002 0.00005 0.00004 0.00004 -0.00038 -0.00036 -0.00034 -0.00034 -0.00031 -0.00030 -0.00031 -0.00029 -0.00028 3.99658 3.51026 3.98094 3.52269 3.04527 2.83085 2.77943 2.88129 2.06153 2.06596 2.88508 2.06058 2.06660 2.89367 2.06652 2.06841 2.88659 2.07311 2.06579 2.06915 2.06715 2.06874 2.06544 2.06692 2.06981 2.85806 2.06045 2.06455 2.06843 2.06523 2.06378 1.75476 1.75018 1.86132 1.79370 1.98574 1.79131 2.00013 2.00867 2.11317 2.00832 1.87446 1.79738 1.94976 1.93896 1.88540 2.02831 1.87008 1.78386 1.94603 1.93796 1.88656 1.93498 1.91383 1.91160 1.91284 1.92255 1.86680 2.00219 1.84996 1.91535 1.91410 1.92138 1.85393 1.94259 1.93203 1.93974 1.88222 1.88334 1.88150 1.94347 1.93039 1.93994 1.88044 1.88364 1.88358 1.91608 1.82899 1.91275 1.95476 1.95107 1.89604 1.90600 1.93204 1.93773 1.89121 1.89300 1.90287 -1.66185 2.74390 0.56057 1.30664 -0.87626 -2.86406 2.89816 -1.50589 0.68429 1.16422 -1.02460 -3.00611 -1.40451 2.94836 0.76375 -1.79545 2.38555 0.35380 3.08629 -1.08240 0.96112 -1.05377 1.06072 3.10424 1.05291 -3.11578 -1.07226 1.01052 3.12516 -1.16299 -3.12292 -1.00828 0.98676 -1.01798 1.09665 3.09170 -1.05261 3.13746 1.04712 3.11550 1.02238 -1.06796 1.06614 -1.02698 -3.11732 -1.12751 3.06532 0.97332 3.07659 0.98622 -1.10577 1.04281 -1.04755 -3.13954 -3.06888 -0.98812 1.12784 -1.04473 1.03603 -3.13120 1.08778 -3.11464 -0.99868 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000046 0.000007 0.004312 0.000931 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -5.698881e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 437 A 424 A 424 662 437 65 65 1279.0614288855 32 32 32 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 -0.0333847657 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 3.385677 0.000000 2.114835 2.106622 0.000000 2.928272 2.919091 1.611580 0.000000 3.044968 3.051131 1.498055 2.624621 0.000000 1.857484 4.174594 3.059532 4.358752 3.214379 0.000000 4.894501 1.864059 3.051999 3.641497 3.275497 5.428933 0.000000 2.859303 3.970424 3.617538 5.119598 3.753691 1.524734 5.168955 0.000000 5.548192 2.884471 3.524401 3.460299 3.725734 6.359437 1.526751 6.381593 0.000000 4.224831 5.330075 4.937673 6.477790 4.720708 2.516467 6.273944 1.531255 7.535218 0.000000 6.035943 3.345027 4.243380 3.750369 4.853090 7.163765 2.571889 7.221800 1.527519 8.517208 0.000000 3.611576 4.348771 2.684664 1.470769 3.160719 4.933201 4.853796 5.980992 4.425175 7.208945 4.748390 0.000000 4.951761 4.992748 3.567001 2.440704 3.611659 6.069301 4.934702 7.006777 4.123050 8.144253 4.523753 1.512441 0.000000 2.419171 4.468840 3.040598 4.332470 2.702369 1.090926 5.406219 2.178407 6.225240 2.785677 7.193256 4.695144 5.657236 0.000000 2.357483 5.142762 3.989830 5.109496 4.196498 1.093263 6.492037 2.172515 7.390062 2.776895 8.123576 5.527598 6.760276 1.767315 0.000000 4.951900 2.421270 3.114670 4.002815 2.849236 5.137531 1.090413 4.829742 2.177159 5.740500 3.514137 5.059586 5.084084 4.953446 6.229226 0.000000 5.648124 2.352159 3.992131 4.592610 4.286378 6.118042 1.093601 5.626738 2.173850 6.675575 2.832580 5.871407 5.961118 6.199804 7.167052 1.767933 0.000000 3.073565 3.185397 3.147189 4.728577 3.202707 2.154578 4.180485 1.093554 5.467880 2.159624 6.382128 5.724014 6.589825 2.517963 3.070318 3.796564 4.602238 0.000000 3.012816 4.063470 4.056608 5.432356 4.522851 2.153728 5.500523 1.094557 6.749435 2.167451 7.398678 6.407854 7.541163 3.073134 2.513097 5.344699 5.829200 1.758478 0.000000 6.512999 3.804085 4.446320 4.455311 4.368128 7.158399 2.111255 7.097615 1.097034 8.122596 2.159854 5.274579 4.736081 6.930163 8.217066 2.442694 2.471098 6.121455 7.533543 0.000000 5.147904 3.144196 3.065849 2.807785 3.112051 5.996648 2.157163 6.260009 1.093160 7.404905 2.162242 3.524463 3.086040 5.739605 6.992127 2.491238 3.071765 5.438753 6.731713 1.751754 0.000000 4.519527 6.148758 5.606365 7.057692 5.473256 2.782433 7.237413 2.182167 8.455513 1.094945 9.376491 7.685545 8.725419 3.148289 2.594701 6.752750 7.665703 3.077999 2.530096 9.096756 8.269362 0.000000 5.027700 5.588127 5.574137 7.151519 5.384861 3.471153 6.432723 2.173777 7.807950 1.093886 8.781714 8.011336 8.894810 3.788777 3.781390 5.894901 6.664440 2.495811 2.506384 8.326363 7.818792 1.769044 0.000000 4.551497 5.595390 4.974206 6.517279 4.429433 2.777390 6.279008 2.179961 7.457195 1.094732 8.582341 7.110897 7.901760 2.599945 3.136609 5.593572 6.767140 2.519356 3.082346 7.951211 7.239701 1.770449 1.768409 0.000000 5.355604 2.990838 3.797844 3.120133 4.703912 6.678528 2.884795 6.838805 2.177999 8.232215 1.092985 4.206310 4.275883 6.817982 7.563471 3.874436 3.250348 6.114035 6.918655 3.077003 2.516216 9.007484 8.562041 8.391143 0.000000 6.788837 4.362904 4.967026 4.213712 5.474973 7.981809 3.508523 8.159258 2.169212 9.446283 1.093768 4.934957 4.431611 7.933361 8.922373 4.330621 3.810547 7.339396 8.381696 2.480762 2.507199 10.294105 9.759847 9.449357 1.766212 0.000000 6.660028 3.639599 4.966606 4.662265 5.606864 7.714864 2.816429 7.578378 2.177236 8.848247 1.095299 5.769260 5.613947 7.828833 8.685467 3.816484 2.636553 6.692044 7.661425 2.533263 3.078408 9.738638 8.987076 8.982089 1.769520 1.770110 0.000000 3.943357 4.917252 3.434824 2.042225 4.154739 5.480730 5.608363 6.584162 5.128060 7.874816 5.160725 1.090342 2.170633 5.386618 5.938050 5.948867 6.558093 6.423920 6.875766 6.029063 4.314510 8.261437 8.693297 7.875725 4.459729 5.274669 6.152518 0.000000 3.264956 4.701105 2.724715 2.105781 2.910914 4.330573 5.302722 5.541387 5.093047 6.640345 5.623535 1.092518 2.169729 3.967685 4.828304 5.317145 6.352179 5.422613 6.065656 5.900754 4.170328 7.032618 7.529067 6.472319 5.117777 5.890155 6.616813 1.773061 0.000000 5.648070 6.054824 4.498470 3.384691 4.431334 6.717987 6.009299 7.784597 5.162222 8.853429 5.525794 2.138847 1.094568 6.233890 7.303243 6.101973 7.040550 7.453139 8.351565 5.694164 4.112928 9.361704 9.668221 8.554131 5.280512 5.314310 6.620907 2.498571 2.512659 0.000000 5.499658 5.000817 3.985662 2.673284 4.238431 6.760759 4.805079 7.573112 3.745493 8.795182 3.844206 2.156410 1.092870 6.453138 7.498719 5.145141 5.735350 7.069655 8.017734 4.338563 2.828439 9.428102 9.470718 8.620153 3.629820 3.571084 4.934513 2.517299 3.075241 1.773697 0.000000 5.045735 4.818319 3.414145 2.741651 3.047861 5.875972 4.479755 6.701178 3.734635 7.721864 4.480594 2.159931 1.092098 5.332431 6.659364 4.432513 5.533960 6.193113 7.350898 4.194357 2.641770 8.381473 8.430074 7.370574 4.445050 4.461617 5.537090 3.077423 2.506598 1.774228 1.779110 0.000000 C8H19O2PS2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.18816099999987 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;4;5;3;1;2;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32nS0S0P0O0O0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6376,1.1303,-1.0895;-.3975,-1.5584,-.7862;-.0027,.3565,-.0019;-1.2402,1.227,-.557;.1852,.3952,1.4838;3.0413,.6621,.0333;-1.5225,-2.2347,.5373;3.4199,-.8148,.0131;-2.8836,-1.5572,.6765;4.6329,-1.0791,.9095;-3.7367,-1.5714,-.5904;-1.5017,2.5832,-.0515;-2.657,2.5522,.9241;2.7815,.9983,1.0381;3.8639,1.2841,-.3294;-.9665,-2.2108,1.475;-1.6333,-3.2797,.2347;2.5731,-1.4163,.355;3.6361,-1.123,-1.0147;-3.4062,-2.0911,1.4797;-2.7507,-.5306,1.0281;5.5062,-.5095,.5753;4.8995,-2.1399,.8963;4.4254,-.7991,1.9473;-3.271,-.9903,-1.3904;-4.7226,-1.1398,-.3954;-3.8827,-2.5932,-.9571;-1.733,3.1715,-.9399;-.5947,2.9846,.4066;-2.8917,3.5746,1.2368;-3.5463,2.1227,.4561;-2.4046,1.9683,1.8118; 0.7353354 0.3599735 0.2830744 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= 424 RedAO= T EigKep= 2.28D-05 NBF= 424 NBsUse= 424 1.00D-06 EigRej= -1.00D+00 NBFU= 424 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= 431 431 431 431 431 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 1 1 -1604.82365601348 -1604.82365601 1 1.601003890028e+03 -6.352776349414e+03 1.867923598211e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415187051 LenY= 1414995641 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= 32. Will process 33 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 9.8629, EpsInf= 2.0435) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 9880 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 830000000 NMat= 96 IRICut= 240 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 2.36D-14 1.01D-09 XBig12= 1.45D+02 3.52D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 2.36D-14 1.01D-09 XBig12= 2.83D+01 5.67D-01. 96 vectors produced by pass 2 Test12= 2.36D-14 1.01D-09 XBig12= 2.50D-01 7.31D-02. 96 vectors produced by pass 3 Test12= 2.36D-14 1.01D-09 XBig12= 8.32D-04 3.87D-03. 96 vectors produced by pass 4 Test12= 2.36D-14 1.01D-09 XBig12= 2.93D-06 1.83D-04. 71 vectors produced by pass 5 Test12= 2.36D-14 1.01D-09 XBig12= 3.64D-09 4.24D-06. 18 vectors produced by pass 6 Test12= 2.36D-14 1.01D-09 XBig12= 4.10D-12 1.97D-07. 3 vectors produced by pass 7 Test12= 2.36D-14 1.01D-09 XBig12= 4.57D-15 8.03D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 572 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 225.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 251.633 10.732 226.664 -5.645 -3.459 199.571 252.742 15.158 245.420 -7.778 -3.283 236.243 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT21599.200S 2024-09-17T02:36:10.000 -88.85949 -88.85822 -77.18023 -19.15945 -19.10256 -10.23157 -10.20498 -10.20412 -10.16874 -10.16798 -10.16009 -10.15529 -10.15223 -7.94628 -7.94503 -6.66382 -5.90977 -5.90873 -5.90629 -5.90503 -5.90052 -5.89903 -4.82588 -4.82502 -4.82439 -1.06629 -0.98690 -0.81721 -0.81025 -0.77356 -0.74872 -0.73890 -0.67882 -0.65391 -0.63836 -0.59554 -0.58241 -0.55314 -0.49444 -0.48383 -0.47484 -0.46413 -0.45121 -0.44848 -0.43091 -0.42505 -0.41280 -0.40871 -0.39890 -0.39366 -0.38188 -0.37242 -0.37088 -0.35614 -0.35325 -0.34880 -0.34118 -0.33809 -0.33370 -0.33095 -0.31738 -0.30635 -0.29321 -0.26319 -0.25545 -0.02586 -0.00380 0.00154 0.00730 0.01621 0.02074 0.02748 0.03238 0.03627 0.03779 0.04130 0.04253 0.05021 0.05700 0.05926 0.05973 0.06867 0.07232 0.07832 0.08125 0.08683 0.08788 0.08842 0.09142 0.09373 0.09959 0.10359 0.10774 0.11106 0.11645 0.11742 0.11849 0.11949 0.13104 0.13547 0.14018 0.14252 0.14919 0.15103 0.15582 0.16019 0.16226 0.16590 0.17030 0.17619 0.17813 0.18395 0.18766 0.19209 0.19455 0.19944 0.20098 0.20292 0.20946 0.21399 0.21797 0.22608 0.22966 0.23208 0.23424 0.23778 0.24033 0.24707 0.25338 0.26208 0.26348 0.26707 0.27092 0.28152 0.28458 0.29444 0.29672 0.30102 0.30489 0.31201 0.31993 0.32082 0.32520 0.33088 0.33730 0.34457 0.35044 0.35396 0.36088 0.36489 0.37535 0.38015 0.38692 0.39090 0.39965 0.40387 0.41543 0.43467 0.44194 0.44377 0.45274 0.46147 0.46794 0.48846 0.49672 0.50571 0.51356 0.52141 0.52761 0.53413 0.53959 0.55536 0.56703 0.57970 0.58172 0.58975 0.61007 0.61094 0.62436 0.63353 0.64426 0.64702 0.65486 0.65941 0.67166 0.67454 0.67522 0.68745 0.69094 0.69609 0.70402 0.70824 0.71532 0.71939 0.72468 0.72991 0.74431 0.75319 0.76150 0.76415 0.76848 0.77438 0.78214 0.79285 0.80622 0.81751 0.82547 0.84776 0.85276 0.85936 0.86668 0.87871 0.88612 0.90892 0.91842 0.94963 0.96781 0.97056 0.97919 0.99006 0.99988 1.01743 1.03321 1.05897 1.06251 1.07243 1.07567 1.07962 1.10480 1.12604 1.13554 1.15209 1.18529 1.18968 1.20167 1.22128 1.23404 1.26029 1.26862 1.27284 1.28928 1.31379 1.33502 1.36628 1.38889 1.45115 1.46642 1.47071 1.47868 1.48375 1.50408 1.53204 1.53759 1.54280 1.55189 1.56289 1.57073 1.57502 1.58240 1.58518 1.59376 1.60299 1.60432 1.61265 1.61842 1.62811 1.62864 1.64030 1.64416 1.65019 1.66242 1.67074 1.68507 1.69683 1.70416 1.71547 1.71846 1.73219 1.73620 1.75177 1.75671 1.76101 1.78238 1.78953 1.80472 1.81523 1.81857 1.83471 1.84736 1.86769 1.88384 1.89295 1.91112 1.93480 1.95648 1.96706 1.98957 1.99757 2.01989 2.02466 2.05370 2.06396 2.06615 2.10287 2.11035 2.11482 2.12786 2.14990 2.17398 2.19094 2.19725 2.22452 2.25164 2.28326 2.30852 2.31530 2.32596 2.34199 2.35144 2.36940 2.37235 2.46505 2.46781 2.48550 2.49232 2.49814 2.50376 2.51456 2.52271 2.52641 2.54433 2.55558 2.57663 2.58418 2.59057 2.60023 2.60461 2.62314 2.64676 2.65191 2.66174 2.66542 2.66959 2.67735 2.69046 2.70343 2.71078 2.72318 2.74256 2.76137 2.76721 2.77834 2.79038 2.81181 2.83943 2.85459 2.85708 2.86582 2.87925 2.88288 2.89154 2.89782 2.93338 2.96336 2.98801 3.04727 3.05462 3.07591 3.10999 3.18924 3.22794 3.27606 3.32183 3.35259 3.36423 3.55289 3.74316 3.75210 3.80993 3.81361 3.81576 3.82197 3.82535 3.82591 3.83174 3.83974 3.84545 3.96707 4.08756 4.13297 4.23114 4.25023 4.29827 5.07534 5.10001 5.12412 5.16000 5.22330 5.45353 7.20795 7.93252 7.94953 13.98166 14.02620 14.03057 17.33684 17.37069 17.42654 17.46462 17.47001 17.51160 23.83355 23.83933 23.85025 23.89146 23.90163 23.97520 23.97836 23.98729 49.90598 49.91992 163.32976 189.12043 189.13670 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 S S P O O C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.176917 0.436389 -0.513613 -0.041924 -0.336645 -0.451136 -0.580831 -0.094262 -0.112687 -0.613908 -0.589830 -0.219461 -0.456554 0.239320 0.211351 0.233353 0.214799 0.190661 0.166970 0.159850 0.176007 0.149158 0.153595 0.150802 0.159205 0.151971 0.149936 0.192680 0.201642 0.165185 0.164987 0.166074 -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 P O O C C C C C C C C 0.176917 0.436389 -0.513613 -0.041924 -0.336645 -0.000465 -0.132679 0.263369 0.223170 -0.160354 -0.128718 0.174861 0.039691 -0.00000 -2.51906510e-01 1.23565375e-01 6.00951650e-02 2.51633018e+02 1.07324602e+01 2.26663703e+02 -5.64487405e+00 -3.45880083e+00 1.99570668e+02 -3.6657 -0.0024 -0.0014 -0.0007 5.7022 6.8695 29.0405 31.1091 33.3534 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.9544 30.8863 33.3323 53.3166 57.9563 68.1785 82.2751 112.5016 141.8319 151.1133 163.6158 184.1453 232.4408 238.3201 248.7821 253.2456 256.9847 284.1267 305.9088 350.7534 368.7990 399.4146 428.6429 443.9425 510.5674 559.4587 609.5395 689.8845 730.7414 748.8748 789.0960 821.7405 850.5460 868.6819 895.7570 909.9461 920.9980 1005.0617 1037.6473 1053.0005 1074.1785 1092.4525 1106.7837 1109.8599 1114.7311 1167.5817 1181.8958 1241.5853 1253.3412 1275.6556 1286.8772 1314.4027 1328.7923 1332.0542 1376.7267 1377.8834 1392.7076 1407.2408 1412.2826 1416.1760 1455.3813 1457.1148 1470.2888 1476.3210 1478.4986 1481.9833 1484.0897 1486.9656 1496.1965 1496.7668 1507.3690 3016.5670 3016.8749 3020.4702 3030.7898 3033.9094 3054.6270 3056.8608 3059.9870 3064.1223 3068.1299 3084.6937 3084.9570 3084.9959 3093.7085 3097.7502 3101.5841 3116.8420 3117.4188 3125.4686 3.6307 3.4120 3.8680 3.4350 2.6812 2.3831 2.3153 3.1907 2.7542 2.5906 3.0998 3.6018 2.5508 1.7284 1.2396 3.2440 2.2699 2.0168 2.2545 5.7619 4.5246 5.9039 3.5127 3.1978 11.1942 18.1776 4.0165 4.6294 4.5850 1.1101 1.3048 1.1457 1.7310 1.2386 1.6889 1.9774 3.9571 2.8818 3.0079 1.7287 1.5787 1.2801 1.6366 2.0135 2.0136 5.7001 1.9178 1.2815 1.3042 1.2297 1.2236 1.0991 1.1752 1.1014 1.3559 1.3650 1.2089 1.2343 1.2704 1.2911 1.0915 1.0904 1.0387 1.0543 1.0495 1.0517 1.0383 1.0471 1.0663 1.0890 1.0821 1.0354 1.0615 1.0441 1.0355 1.0607 1.0668 1.0674 1.0616 1.0945 1.0894 1.1034 1.0989 1.1011 1.1019 1.0999 1.1044 1.1066 1.1049 1.1079 0.0018 0.0019 0.0025 0.0058 0.0053 0.0065 0.0092 0.0238 0.0326 0.0349 0.0489 0.0720 0.0812 0.0578 0.0452 0.1226 0.0883 0.0959 0.1243 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AuxInfo=1/0/N:6;7;8;9;10;11;12;13;4;5;3;1;2;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32nS0S0P0O0O0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8198,-.6818,1.0256;-.8068,1.4379,.7594;.085,-.2619,-.1087;-.9184,-1.4464,.324;.3382,-.15,-1.5809;3.1079,.1941,.0137;-2.0089,1.9067,-.5859;3.1053,1.7137,.1396;-3.1511,.9265,-.8414;4.2502,2.3299,-.6691;-4.0328,.6425,.3732;-.8124,-2.7868,-.272;-1.8975,-2.9734,-1.309;2.982,-.1251,-1.0218;4.0438,-.23,.3871;-1.426,2.0855,-1.49;-2.3891,2.8688,-.2312;2.1502,2.1105,-.2156;3.195,1.9936,1.194;-3.7566,1.3698,-1.6417;-2.7522,-.0089,-1.2427;5.2233,1.9708,-.3182;4.2433,3.4201,-.5802;4.1624,2.0801,-1.7313;-3.4706,.1397,1.1642;-4.871,-.0039,.0976;-4.4439,1.5689,.7884;-.9265,-3.4742,.5667;.1842,-2.9199,-.6994;-1.8568,-3.9979,-1.6924;-2.8844,-2.8094,-.8692;-1.7619,-2.2853,-2.1461; Gaussian 16 17-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 90 C1[X(C8H19O2PS2)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.18816099999987 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;4;5;3;1;2;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32nS0S0P0O0O0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8198,-.6818,1.0256;-.8068,1.4379,.7594;.085,-.2619,-.1087;-.9184,-1.4464,.324;.3382,-.15,-1.5809;3.1079,.1941,.0137;-2.0089,1.9067,-.5859;3.1053,1.7137,.1396;-3.1511,.9265,-.8414;4.2502,2.3299,-.6691;-4.0328,.6425,.3732;-.8124,-2.7868,-.272;-1.8975,-2.9734,-1.309;2.982,-.1251,-1.0218;4.0438,-.23,.3871;-1.426,2.0855,-1.49;-2.3891,2.8688,-.2312;2.1502,2.1105,-.2156;3.195,1.9936,1.194;-3.7566,1.3698,-1.6417;-2.7522,-.0089,-1.2427;5.2233,1.9708,-.3182;4.2433,3.4201,-.5802;4.1624,2.0801,-1.7313;-3.4706,.1397,1.1642;-4.871,-.0039,.0976;-4.4439,1.5689,.7884;-.9265,-3.4742,.5667;.1842,-2.9199,-.6994;-1.8568,-3.9979,-1.6924;-2.8844,-2.8094,-.8692;-1.7619,-2.2853,-2.1461; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction Ethoprophos CONF412 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 32 32 31 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 1 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 12.9400000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 437 A 424 A 424 662 437 65 65 1279.0614288855 32 32 32 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 -0.0333847657 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 3.385677 0.000000 2.114835 2.106622 0.000000 2.928272 2.919091 1.611580 0.000000 3.044968 3.051131 1.498055 2.624621 0.000000 1.857484 4.174594 3.059532 4.358752 3.214379 0.000000 4.894501 1.864059 3.051999 3.641497 3.275497 5.428933 0.000000 2.859303 3.970424 3.617538 5.119598 3.753691 1.524734 5.168955 0.000000 5.548192 2.884471 3.524401 3.460299 3.725734 6.359437 1.526751 6.381593 0.000000 4.224831 5.330075 4.937673 6.477790 4.720708 2.516467 6.273944 1.531255 7.535218 0.000000 6.035943 3.345027 4.243380 3.750369 4.853090 7.163765 2.571889 7.221800 1.527519 8.517208 0.000000 3.611576 4.348771 2.684664 1.470769 3.160719 4.933201 4.853796 5.980992 4.425175 7.208945 4.748390 0.000000 4.951761 4.992748 3.567001 2.440704 3.611659 6.069301 4.934702 7.006777 4.123050 8.144253 4.523753 1.512441 0.000000 2.419171 4.468840 3.040598 4.332470 2.702369 1.090926 5.406219 2.178407 6.225240 2.785677 7.193256 4.695144 5.657236 0.000000 2.357483 5.142762 3.989830 5.109496 4.196498 1.093263 6.492037 2.172515 7.390062 2.776895 8.123576 5.527598 6.760276 1.767315 0.000000 4.951900 2.421270 3.114670 4.002815 2.849236 5.137531 1.090413 4.829742 2.177159 5.740500 3.514137 5.059586 5.084084 4.953446 6.229226 0.000000 5.648124 2.352159 3.992131 4.592610 4.286378 6.118042 1.093601 5.626738 2.173850 6.675575 2.832580 5.871407 5.961118 6.199804 7.167052 1.767933 0.000000 3.073565 3.185397 3.147189 4.728577 3.202707 2.154578 4.180485 1.093554 5.467880 2.159624 6.382128 5.724014 6.589825 2.517963 3.070318 3.796564 4.602238 0.000000 3.012816 4.063470 4.056608 5.432356 4.522851 2.153728 5.500523 1.094557 6.749435 2.167451 7.398678 6.407854 7.541163 3.073134 2.513097 5.344699 5.829200 1.758478 0.000000 6.512999 3.804085 4.446320 4.455311 4.368128 7.158399 2.111255 7.097615 1.097034 8.122596 2.159854 5.274579 4.736081 6.930163 8.217066 2.442694 2.471098 6.121455 7.533543 0.000000 5.147904 3.144196 3.065849 2.807785 3.112051 5.996648 2.157163 6.260009 1.093160 7.404905 2.162242 3.524463 3.086040 5.739605 6.992127 2.491238 3.071765 5.438753 6.731713 1.751754 0.000000 4.519527 6.148758 5.606365 7.057692 5.473256 2.782433 7.237413 2.182167 8.455513 1.094945 9.376491 7.685545 8.725419 3.148289 2.594701 6.752750 7.665703 3.077999 2.530096 9.096756 8.269362 0.000000 5.027700 5.588127 5.574137 7.151519 5.384861 3.471153 6.432723 2.173777 7.807950 1.093886 8.781714 8.011336 8.894810 3.788777 3.781390 5.894901 6.664440 2.495811 2.506384 8.326363 7.818792 1.769044 0.000000 4.551497 5.595390 4.974206 6.517279 4.429433 2.777390 6.279008 2.179961 7.457195 1.094732 8.582341 7.110897 7.901760 2.599945 3.136609 5.593572 6.767140 2.519356 3.082346 7.951211 7.239701 1.770449 1.768409 0.000000 5.355604 2.990838 3.797844 3.120133 4.703912 6.678528 2.884795 6.838805 2.177999 8.232215 1.092985 4.206310 4.275883 6.817982 7.563471 3.874436 3.250348 6.114035 6.918655 3.077003 2.516216 9.007484 8.562041 8.391143 0.000000 6.788837 4.362904 4.967026 4.213712 5.474973 7.981809 3.508523 8.159258 2.169212 9.446283 1.093768 4.934957 4.431611 7.933361 8.922373 4.330621 3.810547 7.339396 8.381696 2.480762 2.507199 10.294105 9.759847 9.449357 1.766212 0.000000 6.660028 3.639599 4.966606 4.662265 5.606864 7.714864 2.816429 7.578378 2.177236 8.848247 1.095299 5.769260 5.613947 7.828833 8.685467 3.816484 2.636553 6.692044 7.661425 2.533263 3.078408 9.738638 8.987076 8.982089 1.769520 1.770110 0.000000 3.943357 4.917252 3.434824 2.042225 4.154739 5.480730 5.608363 6.584162 5.128060 7.874816 5.160725 1.090342 2.170633 5.386618 5.938050 5.948867 6.558093 6.423920 6.875766 6.029063 4.314510 8.261437 8.693297 7.875725 4.459729 5.274669 6.152518 0.000000 3.264956 4.701105 2.724715 2.105781 2.910914 4.330573 5.302722 5.541387 5.093047 6.640345 5.623535 1.092518 2.169729 3.967685 4.828304 5.317145 6.352179 5.422613 6.065656 5.900754 4.170328 7.032618 7.529067 6.472319 5.117777 5.890155 6.616813 1.773061 0.000000 5.648070 6.054824 4.498470 3.384691 4.431334 6.717987 6.009299 7.784597 5.162222 8.853429 5.525794 2.138847 1.094568 6.233890 7.303243 6.101973 7.040550 7.453139 8.351565 5.694164 4.112928 9.361704 9.668221 8.554131 5.280512 5.314310 6.620907 2.498571 2.512659 0.000000 5.499658 5.000817 3.985662 2.673284 4.238431 6.760759 4.805079 7.573112 3.745493 8.795182 3.844206 2.156410 1.092870 6.453138 7.498719 5.145141 5.735350 7.069655 8.017734 4.338563 2.828439 9.428102 9.470718 8.620153 3.629820 3.571084 4.934513 2.517299 3.075241 1.773697 0.000000 5.045735 4.818319 3.414145 2.741651 3.047861 5.875972 4.479755 6.701178 3.734635 7.721864 4.480594 2.159931 1.092098 5.332431 6.659364 4.432513 5.533960 6.193113 7.350898 4.194357 2.641770 8.381473 8.430074 7.370574 4.445050 4.461617 5.537090 3.077423 2.506598 1.774228 1.779110 0.000000 C8H19O2PS2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.18816099999987 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;4;5;3;1;2;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32nS0S0P0O0O0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6376,1.1303,-1.0895;-.3975,-1.5584,-.7862;-.0027,.3565,-.0019;-1.2402,1.227,-.557;.1852,.3952,1.4838;3.0413,.6621,.0333;-1.5225,-2.2347,.5373;3.4199,-.8148,.0131;-2.8836,-1.5572,.6765;4.6329,-1.0791,.9095;-3.7367,-1.5714,-.5904;-1.5017,2.5832,-.0515;-2.657,2.5522,.9241;2.7815,.9983,1.0381;3.8639,1.2841,-.3294;-.9665,-2.2108,1.475;-1.6333,-3.2797,.2347;2.5731,-1.4163,.355;3.6361,-1.123,-1.0147;-3.4062,-2.0911,1.4797;-2.7507,-.5306,1.0281;5.5062,-.5095,.5753;4.8995,-2.1399,.8963;4.4254,-.7991,1.9473;-3.271,-.9903,-1.3904;-4.7226,-1.1398,-.3954;-3.8827,-2.5932,-.9571;-1.733,3.1715,-.9399;-.5947,2.9846,.4066;-2.8917,3.5746,1.2368;-3.5463,2.1227,.4561;-2.4046,1.9683,1.8118; 0.7353354 0.3599735 0.2830744 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= 424 RedAO= T EigKep= 2.28D-05 NBF= 424 NBsUse= 424 1.00D-06 EigRej= -1.00D+00 NBFU= 424 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= 431 431 431 431 431 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 1 1 -1604.82365601341 -1604.82365601 1 1.601003883420e+03 -6.352776350242e+03 1.867923605647e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415187051 LenY= 1414995641 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. PT273.400S 2024-09-17T02:36:46.000 -88.85949 -88.85822 -77.18023 -19.15945 -19.10256 -10.23157 -10.20498 -10.20412 -10.16874 -10.16798 -10.16009 -10.15529 -10.15223 -7.94628 -7.94503 -6.66382 -5.90977 -5.90873 -5.90629 -5.90503 -5.90052 -5.89903 -4.82588 -4.82502 -4.82439 -1.06629 -0.98690 -0.81721 -0.81025 -0.77356 -0.74872 -0.73890 -0.67882 -0.65391 -0.63836 -0.59554 -0.58241 -0.55314 -0.49444 -0.48383 -0.47484 -0.46413 -0.45121 -0.44848 -0.43091 -0.42505 -0.41280 -0.40871 -0.39890 -0.39366 -0.38188 -0.37242 -0.37088 -0.35614 -0.35325 -0.34880 -0.34118 -0.33809 -0.33370 -0.33095 -0.31738 -0.30635 -0.29321 -0.26319 -0.25545 -0.02586 -0.00380 0.00154 0.00730 0.01621 0.02074 0.02748 0.03238 0.03627 0.03779 0.04130 0.04253 0.05021 0.05700 0.05926 0.05973 0.06867 0.07232 0.07832 0.08125 0.08683 0.08788 0.08842 0.09142 0.09373 0.09959 0.10359 0.10774 0.11106 0.11645 0.11742 0.11849 0.11949 0.13104 0.13547 0.14018 0.14252 0.14919 0.15103 0.15582 0.16019 0.16226 0.16590 0.17030 0.17619 0.17813 0.18395 0.18766 0.19209 0.19455 0.19944 0.20098 0.20292 0.20946 0.21399 0.21797 0.22608 0.22966 0.23208 0.23424 0.23778 0.24033 0.24707 0.25338 0.26208 0.26348 0.26707 0.27092 0.28152 0.28458 0.29444 0.29672 0.30102 0.30489 0.31201 0.31993 0.32082 0.32520 0.33088 0.33730 0.34457 0.35044 0.35396 0.36088 0.36489 0.37535 0.38015 0.38692 0.39090 0.39965 0.40387 0.41543 0.43467 0.44194 0.44377 0.45274 0.46147 0.46794 0.48846 0.49672 0.50571 0.51356 0.52141 0.52761 0.53413 0.53959 0.55536 0.56703 0.57970 0.58172 0.58975 0.61007 0.61094 0.62436 0.63353 0.64426 0.64702 0.65486 0.65941 0.67166 0.67454 0.67522 0.68745 0.69094 0.69609 0.70402 0.70824 0.71532 0.71939 0.72468 0.72991 0.74431 0.75319 0.76150 0.76415 0.76848 0.77438 0.78214 0.79285 0.80622 0.81751 0.82547 0.84776 0.85276 0.85936 0.86668 0.87871 0.88612 0.90892 0.91842 0.94963 0.96781 0.97056 0.97919 0.99006 0.99988 1.01743 1.03321 1.05897 1.06251 1.07243 1.07567 1.07962 1.10480 1.12604 1.13554 1.15209 1.18529 1.18968 1.20167 1.22128 1.23404 1.26029 1.26862 1.27284 1.28928 1.31379 1.33502 1.36628 1.38889 1.45115 1.46642 1.47071 1.47868 1.48375 1.50408 1.53204 1.53759 1.54280 1.55189 1.56289 1.57073 1.57502 1.58240 1.58518 1.59376 1.60299 1.60432 1.61265 1.61842 1.62811 1.62864 1.64030 1.64416 1.65019 1.66242 1.67074 1.68507 1.69683 1.70416 1.71547 1.71846 1.73219 1.73620 1.75177 1.75671 1.76101 1.78238 1.78953 1.80472 1.81523 1.81857 1.83471 1.84736 1.86769 1.88384 1.89295 1.91112 1.93480 1.95648 1.96706 1.98957 1.99757 2.01989 2.02466 2.05370 2.06396 2.06615 2.10287 2.11035 2.11482 2.12786 2.14990 2.17398 2.19094 2.19725 2.22452 2.25164 2.28326 2.30852 2.31530 2.32596 2.34199 2.35144 2.36940 2.37235 2.46505 2.46781 2.48550 2.49232 2.49814 2.50376 2.51456 2.52271 2.52641 2.54433 2.55558 2.57663 2.58418 2.59057 2.60023 2.60461 2.62314 2.64676 2.65191 2.66174 2.66542 2.66959 2.67735 2.69046 2.70343 2.71078 2.72318 2.74256 2.76137 2.76721 2.77834 2.79038 2.81181 2.83943 2.85459 2.85708 2.86582 2.87925 2.88288 2.89154 2.89782 2.93338 2.96336 2.98801 3.04727 3.05462 3.07591 3.10999 3.18924 3.22794 3.27606 3.32184 3.35259 3.36423 3.55289 3.74316 3.75210 3.80993 3.81361 3.81576 3.82197 3.82535 3.82591 3.83174 3.83974 3.84545 3.96707 4.08756 4.13297 4.23114 4.25023 4.29827 5.07535 5.10001 5.12412 5.16000 5.22330 5.45353 7.20795 7.93252 7.94953 13.98166 14.02620 14.03057 17.33684 17.37069 17.42654 17.46462 17.47001 17.51160 23.83355 23.83933 23.85025 23.89146 23.90163 23.97520 23.97836 23.98729 49.90599 49.91992 163.32976 189.12043 189.13670 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 S S P O O C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.176917 0.436389 -0.513614 -0.041923 -0.336645 -0.451135 -0.580831 -0.094262 -0.112687 -0.613908 -0.589830 -0.219462 -0.456554 0.239320 0.211351 0.233352 0.214799 0.190661 0.166970 0.159850 0.176007 0.149158 0.153595 0.150802 0.159205 0.151971 0.149936 0.192680 0.201642 0.165185 0.164987 0.166074 -0.00000 -0.6403 0.3141 0.1527 0.7293 -88.6856 -92.0667 -113.9586 -0.0639 -2.7855 -2.1836 9.5514 6.1702 -15.7216 -0.0639 -2.7855 -2.1836 20.0711 14.7089 -1.7002 -28.2013 8.4342 7.3407 -4.0491 0.1368 8.1752 2.4181 -3557.9633 -1466.5018 -572.7822 16.6196 -39.9592 -27.8967 -1.0182 -2.9151 -12.2456 -827.9454 -722.1503 -356.8175 -7.2868 -6.4498 -3.9543 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON21 ALCAMI 2024-09-17T00:00:00.000 0 Wavefunction EthoprophosCONF412 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1604.823656 RMSD=5.666e-09 Dipole=-0.2104419,-0.1772724,-0.0813976 Quadrupole=6.6896899,4.8309363,-11.5206263,0.470019,3.2148295,0.1058338 PG=C01 [X(C8H19O2P1S2)] 0 1.8198133161 -0.6818126381 1.02556581 0 -0.8067693646 1.4378626966 0.7593883913 0 0.0849827813 -0.2618656952 -0.1086889793 0 -0.9184249308 -1.4464139335 0.3239879004 0 0.3382206734 -0.149985388 -1.5809399356 0 3.1078641262 0.1941468769 0.0137022491 0 -2.0088589245 1.9067209794 -0.5859253139 0 3.1052768709 1.7136689316 0.1396386726 0 -3.1511211405 0.9264569471 -0.8414404002 0 4.2502461548 2.3298748231 -0.6691115596 0 -4.0328165308 0.6424641212 0.3731685134 0 -0.8124241164 -2.7868216802 -0.2720257129 0 -1.8974513702 -2.9734427834 -1.309023869 0 2.9820016952 -0.1251490728 -1.0218305637 0 4.0437612695 -0.229995834 0.3870961623 0 -1.4260021672 2.0854994466 -1.4899815448 0 -2.3891170189 2.8687771665 -0.2312229786 0 2.1502010833 2.1105254464 -0.2156012594 0 3.1949940457 1.9935512241 1.1939974547 0 -3.7565547077 1.3697736788 -1.6416932121 0 -2.7521738832 -0.0088701889 -1.2426934813 0 5.223316565 1.9708364134 -0.3182120568 0 4.2433013371 3.4201225196 -0.5802371231 0 4.1623575354 2.0800890415 -1.7313362251 0 -3.470594558 0.1396820206 1.1642019486 0 -4.8710470137 -0.0038811207 0.0976050219 0 -4.443893009 1.5688989056 0.7883963532 0 -0.9265147421 -3.4741521623 0.5666675818 0 0.1841860892 -2.9199273817 -0.6993981922 0 -1.856769292 -3.9978838751 -1.6923564161 0 -2.8843743972 -2.8094224681 -0.8691994603 0 -1.7618942568 -2.285291732 -2.1461324592 Gaussian 16 17-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 90 C1[X(C8H19O2PS2)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.18816099999987 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;4;5;3;1;2;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32nS0S0P0O0O0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8198,-.6818,1.0256;-.8068,1.4379,.7594;.085,-.2619,-.1087;-.9184,-1.4464,.324;.3382,-.15,-1.5809;3.1079,.1941,.0137;-2.0089,1.9067,-.5859;3.1053,1.7137,.1396;-3.1511,.9265,-.8414;4.2502,2.3299,-.6691;-4.0328,.6425,.3732;-.8124,-2.7868,-.272;-1.8975,-2.9734,-1.309;2.982,-.1251,-1.0218;4.0438,-.23,.3871;-1.426,2.0855,-1.49;-2.3891,2.8688,-.2312;2.1502,2.1105,-.2156;3.195,1.9936,1.194;-3.7566,1.3698,-1.6417;-2.7522,-.0089,-1.2427;5.2233,1.9708,-.3182;4.2433,3.4201,-.5802;4.1624,2.0801,-1.7313;-3.4706,.1397,1.1642;-4.871,-.0039,.0976;-4.4439,1.5689,.7884;-.9265,-3.4742,.5667;.1842,-2.9199,-.6994;-1.8568,-3.9979,-1.6924;-2.8844,-2.8094,-.8692;-1.7619,-2.2853,-2.1461; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum Ethoprophos CONF412 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 32 32 31 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 1 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 12.9400000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 437 A 424 A 424 662 437 65 65 1279.0614288855 32 32 32 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 -0.0333847657 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 3.385677 0.000000 2.114835 2.106622 0.000000 2.928272 2.919091 1.611580 0.000000 3.044968 3.051131 1.498055 2.624621 0.000000 1.857484 4.174594 3.059532 4.358752 3.214379 0.000000 4.894501 1.864059 3.051999 3.641497 3.275497 5.428933 0.000000 2.859303 3.970424 3.617538 5.119598 3.753691 1.524734 5.168955 0.000000 5.548192 2.884471 3.524401 3.460299 3.725734 6.359437 1.526751 6.381593 0.000000 4.224831 5.330075 4.937673 6.477790 4.720708 2.516467 6.273944 1.531255 7.535218 0.000000 6.035943 3.345027 4.243380 3.750369 4.853090 7.163765 2.571889 7.221800 1.527519 8.517208 0.000000 3.611576 4.348771 2.684664 1.470769 3.160719 4.933201 4.853796 5.980992 4.425175 7.208945 4.748390 0.000000 4.951761 4.992748 3.567001 2.440704 3.611659 6.069301 4.934702 7.006777 4.123050 8.144253 4.523753 1.512441 0.000000 2.419171 4.468840 3.040598 4.332470 2.702369 1.090926 5.406219 2.178407 6.225240 2.785677 7.193256 4.695144 5.657236 0.000000 2.357483 5.142762 3.989830 5.109496 4.196498 1.093263 6.492037 2.172515 7.390062 2.776895 8.123576 5.527598 6.760276 1.767315 0.000000 4.951900 2.421270 3.114670 4.002815 2.849236 5.137531 1.090413 4.829742 2.177159 5.740500 3.514137 5.059586 5.084084 4.953446 6.229226 0.000000 5.648124 2.352159 3.992131 4.592610 4.286378 6.118042 1.093601 5.626738 2.173850 6.675575 2.832580 5.871407 5.961118 6.199804 7.167052 1.767933 0.000000 3.073565 3.185397 3.147189 4.728577 3.202707 2.154578 4.180485 1.093554 5.467880 2.159624 6.382128 5.724014 6.589825 2.517963 3.070318 3.796564 4.602238 0.000000 3.012816 4.063470 4.056608 5.432356 4.522851 2.153728 5.500523 1.094557 6.749435 2.167451 7.398678 6.407854 7.541163 3.073134 2.513097 5.344699 5.829200 1.758478 0.000000 6.512999 3.804085 4.446320 4.455311 4.368128 7.158399 2.111255 7.097615 1.097034 8.122596 2.159854 5.274579 4.736081 6.930163 8.217066 2.442694 2.471098 6.121455 7.533543 0.000000 5.147904 3.144196 3.065849 2.807785 3.112051 5.996648 2.157163 6.260009 1.093160 7.404905 2.162242 3.524463 3.086040 5.739605 6.992127 2.491238 3.071765 5.438753 6.731713 1.751754 0.000000 4.519527 6.148758 5.606365 7.057692 5.473256 2.782433 7.237413 2.182167 8.455513 1.094945 9.376491 7.685545 8.725419 3.148289 2.594701 6.752750 7.665703 3.077999 2.530096 9.096756 8.269362 0.000000 5.027700 5.588127 5.574137 7.151519 5.384861 3.471153 6.432723 2.173777 7.807950 1.093886 8.781714 8.011336 8.894810 3.788777 3.781390 5.894901 6.664440 2.495811 2.506384 8.326363 7.818792 1.769044 0.000000 4.551497 5.595390 4.974206 6.517279 4.429433 2.777390 6.279008 2.179961 7.457195 1.094732 8.582341 7.110897 7.901760 2.599945 3.136609 5.593572 6.767140 2.519356 3.082346 7.951211 7.239701 1.770449 1.768409 0.000000 5.355604 2.990838 3.797844 3.120133 4.703912 6.678528 2.884795 6.838805 2.177999 8.232215 1.092985 4.206310 4.275883 6.817982 7.563471 3.874436 3.250348 6.114035 6.918655 3.077003 2.516216 9.007484 8.562041 8.391143 0.000000 6.788837 4.362904 4.967026 4.213712 5.474973 7.981809 3.508523 8.159258 2.169212 9.446283 1.093768 4.934957 4.431611 7.933361 8.922373 4.330621 3.810547 7.339396 8.381696 2.480762 2.507199 10.294105 9.759847 9.449357 1.766212 0.000000 6.660028 3.639599 4.966606 4.662265 5.606864 7.714864 2.816429 7.578378 2.177236 8.848247 1.095299 5.769260 5.613947 7.828833 8.685467 3.816484 2.636553 6.692044 7.661425 2.533263 3.078408 9.738638 8.987076 8.982089 1.769520 1.770110 0.000000 3.943357 4.917252 3.434824 2.042225 4.154739 5.480730 5.608363 6.584162 5.128060 7.874816 5.160725 1.090342 2.170633 5.386618 5.938050 5.948867 6.558093 6.423920 6.875766 6.029063 4.314510 8.261437 8.693297 7.875725 4.459729 5.274669 6.152518 0.000000 3.264956 4.701105 2.724715 2.105781 2.910914 4.330573 5.302722 5.541387 5.093047 6.640345 5.623535 1.092518 2.169729 3.967685 4.828304 5.317145 6.352179 5.422613 6.065656 5.900754 4.170328 7.032618 7.529067 6.472319 5.117777 5.890155 6.616813 1.773061 0.000000 5.648070 6.054824 4.498470 3.384691 4.431334 6.717987 6.009299 7.784597 5.162222 8.853429 5.525794 2.138847 1.094568 6.233890 7.303243 6.101973 7.040550 7.453139 8.351565 5.694164 4.112928 9.361704 9.668221 8.554131 5.280512 5.314310 6.620907 2.498571 2.512659 0.000000 5.499658 5.000817 3.985662 2.673284 4.238431 6.760759 4.805079 7.573112 3.745493 8.795182 3.844206 2.156410 1.092870 6.453138 7.498719 5.145141 5.735350 7.069655 8.017734 4.338563 2.828439 9.428102 9.470718 8.620153 3.629820 3.571084 4.934513 2.517299 3.075241 1.773697 0.000000 5.045735 4.818319 3.414145 2.741651 3.047861 5.875972 4.479755 6.701178 3.734635 7.721864 4.480594 2.159931 1.092098 5.332431 6.659364 4.432513 5.533960 6.193113 7.350898 4.194357 2.641770 8.381473 8.430074 7.370574 4.445050 4.461617 5.537090 3.077423 2.506598 1.774228 1.779110 0.000000 C8H19O2PS2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.18816099999987 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;4;5;3;1;2;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32nS0S0P0O0O0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6376,1.1303,-1.0895;-.3975,-1.5584,-.7862;-.0027,.3565,-.0019;-1.2402,1.227,-.557;.1852,.3952,1.4838;3.0413,.6621,.0333;-1.5225,-2.2347,.5373;3.4199,-.8148,.0131;-2.8836,-1.5572,.6765;4.6329,-1.0791,.9095;-3.7367,-1.5714,-.5904;-1.5017,2.5832,-.0515;-2.657,2.5522,.9241;2.7815,.9983,1.0381;3.8639,1.2841,-.3294;-.9665,-2.2108,1.475;-1.6333,-3.2797,.2347;2.5731,-1.4163,.355;3.6361,-1.123,-1.0147;-3.4062,-2.0911,1.4797;-2.7507,-.5306,1.0281;5.5062,-.5095,.5753;4.8995,-2.1399,.8963;4.4254,-.7991,1.9473;-3.271,-.9903,-1.3904;-4.7226,-1.1398,-.3954;-3.8827,-2.5932,-.9571;-1.733,3.1715,-.9399;-.5947,2.9846,.4066;-2.8917,3.5746,1.2368;-3.5463,2.1227,.4561;-2.4046,1.9683,1.8118; 0.7353354 0.3599735 0.2830744 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= 424 RedAO= T EigKep= 2.28D-05 NBF= 424 NBsUse= 424 1.00D-06 EigRej= -1.00D+00 NBFU= 424 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= 431 431 431 431 431 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 1 1 -1604.82365601341 -1604.82365601 1 1.601003883420e+03 -6.352776350242e+03 1.867923605647e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415187051 LenY= 1414995641 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 5.1689 239.87 0.0134 0.000 64 66 -0.17973 64 68 0.11344 65 66 0.66244 -1604.63370300 2 Singlet-A 5.3158 233.24 0.0033 0.000 64 66 0.64813 65 66 0.15849 65 68 0.19361 3 Singlet-A 5.8480 212.01 0.0064 0.000 64 66 0.11755 64 67 0.21653 64 68 -0.12206 65 67 0.57540 65 68 -0.24212 4 Singlet-A 6.0200 205.95 0.0004 0.000 64 66 -0.11706 64 67 -0.30641 64 68 -0.12556 65 67 0.32855 65 68 0.48677 5 Singlet-A 6.1870 200.40 0.0076 0.000 63 66 0.34265 64 67 0.47710 64 68 0.12474 65 68 0.33306 6 Singlet-A 6.3016 196.75 0.0002 0.000 64 67 -0.11674 64 68 0.62846 65 66 -0.11253 65 67 0.18701 65 69 -0.10023 7 Singlet-A 6.3798 194.34 0.1053 0.000 63 66 0.28878 64 67 -0.13329 64 68 0.12569 65 69 0.55383 65 70 0.18971 8 Singlet-A 6.4731 191.54 0.1719 0.000 62 66 -0.10836 63 66 0.46652 64 67 -0.23389 64 69 -0.15573 65 68 -0.14845 65 69 -0.27435 65 70 -0.19494 65 71 -0.10470 9 Singlet-A 6.5803 188.42 0.0736 0.000 62 66 0.13740 63 66 0.15381 64 67 -0.15455 64 69 0.55286 64 70 0.18896 64 71 -0.11458 65 71 0.18422 10 Singlet-A 6.6820 185.55 0.0452 0.000 62 66 0.65389 64 69 -0.10404 65 70 -0.11072 65 71 -0.10218 PT9282.800S 2024-09-17T02:56:24.000 -88.85949 -88.85822 -77.18023 -19.15945 -19.10256 -10.23157 -10.20498 -10.20412 -10.16874 -10.16798 -10.16009 -10.15529 -10.15223 -7.94628 -7.94503 -6.66382 -5.90977 -5.90873 -5.90629 -5.90503 -5.90052 -5.89903 -4.82588 -4.82502 -4.82439 -1.06629 -0.98690 -0.81721 -0.81025 -0.77356 -0.74872 -0.73890 -0.67882 -0.65391 -0.63836 -0.59554 -0.58241 -0.55314 -0.49444 -0.48383 -0.47484 -0.46413 -0.45121 -0.44848 -0.43091 -0.42505 -0.41280 -0.40871 -0.39890 -0.39366 -0.38188 -0.37242 -0.37088 -0.35614 -0.35325 -0.34880 -0.34118 -0.33809 -0.33370 -0.33095 -0.31738 -0.30635 -0.29321 -0.26319 -0.25545 -0.02586 -0.00380 0.00154 0.00730 0.01621 0.02074 0.02748 0.03238 0.03627 0.03779 0.04130 0.04253 0.05021 0.05700 0.05926 0.05973 0.06867 0.07232 0.07832 0.08125 0.08683 0.08788 0.08842 0.09142 0.09373 0.09959 0.10359 0.10774 0.11106 0.11645 0.11742 0.11849 0.11949 0.13104 0.13547 0.14018 0.14252 0.14919 0.15103 0.15582 0.16019 0.16226 0.16590 0.17030 0.17619 0.17813 0.18395 0.18766 0.19209 0.19455 0.19944 0.20098 0.20292 0.20946 0.21399 0.21797 0.22608 0.22966 0.23208 0.23424 0.23778 0.24033 0.24707 0.25338 0.26208 0.26348 0.26707 0.27092 0.28152 0.28458 0.29444 0.29672 0.30102 0.30489 0.31201 0.31993 0.32082 0.32520 0.33088 0.33730 0.34457 0.35044 0.35396 0.36088 0.36489 0.37535 0.38015 0.38692 0.39090 0.39965 0.40387 0.41543 0.43467 0.44194 0.44377 0.45274 0.46147 0.46794 0.48846 0.49672 0.50571 0.51356 0.52141 0.52761 0.53413 0.53959 0.55536 0.56703 0.57970 0.58172 0.58975 0.61007 0.61094 0.62436 0.63353 0.64426 0.64702 0.65486 0.65941 0.67166 0.67454 0.67522 0.68745 0.69094 0.69609 0.70402 0.70824 0.71532 0.71939 0.72468 0.72991 0.74431 0.75319 0.76150 0.76415 0.76848 0.77438 0.78214 0.79285 0.80622 0.81751 0.82547 0.84776 0.85276 0.85936 0.86668 0.87871 0.88612 0.90892 0.91842 0.94963 0.96781 0.97056 0.97919 0.99006 0.99988 1.01743 1.03321 1.05897 1.06251 1.07243 1.07567 1.07962 1.10480 1.12604 1.13554 1.15209 1.18529 1.18968 1.20167 1.22128 1.23404 1.26029 1.26862 1.27284 1.28928 1.31379 1.33502 1.36628 1.38889 1.45115 1.46642 1.47071 1.47868 1.48375 1.50408 1.53204 1.53759 1.54280 1.55189 1.56289 1.57073 1.57502 1.58240 1.58518 1.59376 1.60299 1.60432 1.61265 1.61842 1.62811 1.62864 1.64030 1.64416 1.65019 1.66242 1.67074 1.68507 1.69683 1.70416 1.71547 1.71846 1.73219 1.73620 1.75177 1.75671 1.76101 1.78238 1.78953 1.80472 1.81523 1.81857 1.83471 1.84736 1.86769 1.88384 1.89295 1.91112 1.93480 1.95648 1.96706 1.98957 1.99757 2.01989 2.02466 2.05370 2.06396 2.06615 2.10287 2.11035 2.11482 2.12786 2.14990 2.17398 2.19094 2.19725 2.22452 2.25164 2.28326 2.30852 2.31530 2.32596 2.34199 2.35144 2.36940 2.37235 2.46505 2.46781 2.48550 2.49232 2.49814 2.50376 2.51456 2.52271 2.52641 2.54433 2.55558 2.57663 2.58418 2.59057 2.60023 2.60461 2.62314 2.64676 2.65191 2.66174 2.66542 2.66959 2.67735 2.69046 2.70343 2.71078 2.72318 2.74256 2.76137 2.76721 2.77834 2.79038 2.81181 2.83943 2.85459 2.85708 2.86582 2.87925 2.88288 2.89154 2.89782 2.93338 2.96336 2.98801 3.04727 3.05462 3.07591 3.10999 3.18924 3.22794 3.27606 3.32184 3.35259 3.36423 3.55289 3.74316 3.75210 3.80993 3.81361 3.81576 3.82197 3.82535 3.82591 3.83174 3.83974 3.84545 3.96707 4.08756 4.13297 4.23114 4.25023 4.29827 5.07535 5.10001 5.12412 5.16000 5.22330 5.45353 7.20795 7.93252 7.94953 13.98166 14.02620 14.03057 17.33684 17.37069 17.42654 17.46462 17.47001 17.51160 23.83355 23.83933 23.85025 23.89146 23.90163 23.97520 23.97836 23.98729 49.90599 49.91992 163.32976 189.12043 189.13670 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 S S P O O C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.176917 0.436389 -0.513614 -0.041923 -0.336645 -0.451135 -0.580831 -0.094262 -0.112687 -0.613908 -0.589830 -0.219461 -0.456554 0.239320 0.211351 0.233352 0.214799 0.190661 0.166970 0.159850 0.176007 0.149158 0.153595 0.150802 0.159205 0.151971 0.149936 0.192680 0.201642 0.165185 0.164987 0.166074 -0.00000 -0.6403 0.3141 0.1527 0.7293 -88.6856 -92.0667 -113.9586 -0.0639 -2.7855 -2.1836 9.5514 6.1702 -15.7216 -0.0639 -2.7855 -2.1836 20.0711 14.7089 -1.7002 -28.2013 8.4342 7.3407 -4.0491 0.1368 8.1752 2.4181 -3557.9633 -1466.5018 -572.7822 16.6196 -39.9592 -27.8967 -1.0182 -2.9151 -12.2456 -827.9454 -722.1503 -356.8175 -7.2868 -6.4498 -3.9543 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON21 ALCAMI 2024-09-17T00:00:00.000 0 Electronic spectrum Ethoprophos CONF412 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1604.823656 RMSD=5.664e-09 PG=C01 [X(C8H19O2P1S2)] 0 1.8198133161 -0.6818126381 1.02556581 0 -0.8067693646 1.4378626966 0.7593883913 0 0.0849827813 -0.2618656952 -0.1086889793 0 -0.9184249308 -1.4464139335 0.3239879004 0 0.3382206734 -0.149985388 -1.5809399356 0 3.1078641262 0.1941468769 0.0137022491 0 -2.0088589245 1.9067209794 -0.5859253139 0 3.1052768709 1.7136689316 0.1396386726 0 -3.1511211405 0.9264569471 -0.8414404002 0 4.2502461548 2.3298748231 -0.6691115596 0 -4.0328165308 0.6424641212 0.3731685134 0 -0.8124241164 -2.7868216802 -0.2720257129 0 -1.8974513702 -2.9734427834 -1.309023869 0 2.9820016952 -0.1251490728 -1.0218305637 0 4.0437612695 -0.229995834 0.3870961623 0 -1.4260021672 2.0854994466 -1.4899815448 0 -2.3891170189 2.8687771665 -0.2312229786 0 2.1502010833 2.1105254464 -0.2156012594 0 3.1949940457 1.9935512241 1.1939974547 0 -3.7565547077 1.3697736788 -1.6416932121 0 -2.7521738832 -0.0088701889 -1.2426934813 0 5.223316565 1.9708364134 -0.3182120568 0 4.2433013371 3.4201225196 -0.5802371231 0 4.1623575354 2.0800890415 -1.7313362251 0 -3.470594558 0.1396820206 1.1642019486 0 -4.8710470137 -0.0038811207 0.0976050219 0 -4.443893009 1.5688989056 0.7883963532 0 -0.9265147421 -3.4741521623 0.5666675818 0 0.1841860892 -2.9199273817 -0.6993981922 0 -1.856769292 -3.9978838751 -1.6923564161 0 -2.8843743972 -2.8094224681 -0.8691994603 0 -1.7618942568 -2.285291732 -2.1461324592 Gaussian 16 17-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 90 C1[X(C8H19O2PS2)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.18816099999987 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;4;5;3;1;2;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32nS0S0P0O0O0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8198,-.6818,1.0256;-.8068,1.4379,.7594;.085,-.2619,-.1087;-.9184,-1.4464,.324;.3382,-.15,-1.5809;3.1079,.1941,.0137;-2.0089,1.9067,-.5859;3.1053,1.7137,.1396;-3.1511,.9265,-.8414;4.2502,2.3299,-.6691;-4.0328,.6425,.3732;-.8124,-2.7868,-.272;-1.8975,-2.9734,-1.309;2.982,-.1251,-1.0218;4.0438,-.23,.3871;-1.426,2.0855,-1.49;-2.3891,2.8688,-.2312;2.1502,2.1105,-.2156;3.195,1.9936,1.194;-3.7566,1.3698,-1.6417;-2.7522,-.0089,-1.2427;5.2233,1.9708,-.3182;4.2433,3.4201,-.5802;4.1624,2.0801,-1.7313;-3.4706,.1397,1.1642;-4.871,-.0039,.0976;-4.4439,1.5689,.7884;-.9265,-3.4742,.5667;.1842,-2.9199,-.6994;-1.8568,-3.9979,-1.6924;-2.8844,-2.8094,-.8692;-1.7619,-2.2853,-2.1461; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point Ethoprophos CONF412 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 32 32 31 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 1 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 12.9400000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 780 A 702 A 702 1005 780 65 65 1279.0614288855 32 32 32 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 -0.0333847657 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 3.385677 0.000000 2.114835 2.106622 0.000000 2.928272 2.919091 1.611580 0.000000 3.044968 3.051131 1.498055 2.624621 0.000000 1.857484 4.174594 3.059532 4.358752 3.214379 0.000000 4.894501 1.864059 3.051999 3.641497 3.275497 5.428933 0.000000 2.859303 3.970424 3.617538 5.119598 3.753691 1.524734 5.168955 0.000000 5.548192 2.884471 3.524401 3.460299 3.725734 6.359437 1.526751 6.381593 0.000000 4.224831 5.330075 4.937673 6.477790 4.720708 2.516467 6.273944 1.531255 7.535218 0.000000 6.035943 3.345027 4.243380 3.750369 4.853090 7.163765 2.571889 7.221800 1.527519 8.517208 0.000000 3.611576 4.348771 2.684664 1.470769 3.160719 4.933201 4.853796 5.980992 4.425175 7.208945 4.748390 0.000000 4.951761 4.992748 3.567001 2.440704 3.611659 6.069301 4.934702 7.006777 4.123050 8.144253 4.523753 1.512441 0.000000 2.419171 4.468840 3.040598 4.332470 2.702369 1.090926 5.406219 2.178407 6.225240 2.785677 7.193256 4.695144 5.657236 0.000000 2.357483 5.142762 3.989830 5.109496 4.196498 1.093263 6.492037 2.172515 7.390062 2.776895 8.123576 5.527598 6.760276 1.767315 0.000000 4.951900 2.421270 3.114670 4.002815 2.849236 5.137531 1.090413 4.829742 2.177159 5.740500 3.514137 5.059586 5.084084 4.953446 6.229226 0.000000 5.648124 2.352159 3.992131 4.592610 4.286378 6.118042 1.093601 5.626738 2.173850 6.675575 2.832580 5.871407 5.961118 6.199804 7.167052 1.767933 0.000000 3.073565 3.185397 3.147189 4.728577 3.202707 2.154578 4.180485 1.093554 5.467880 2.159624 6.382128 5.724014 6.589825 2.517963 3.070318 3.796564 4.602238 0.000000 3.012816 4.063470 4.056608 5.432356 4.522851 2.153728 5.500523 1.094557 6.749435 2.167451 7.398678 6.407854 7.541163 3.073134 2.513097 5.344699 5.829200 1.758478 0.000000 6.512999 3.804085 4.446320 4.455311 4.368128 7.158399 2.111255 7.097615 1.097034 8.122596 2.159854 5.274579 4.736081 6.930163 8.217066 2.442694 2.471098 6.121455 7.533543 0.000000 5.147904 3.144196 3.065849 2.807785 3.112051 5.996648 2.157163 6.260009 1.093160 7.404905 2.162242 3.524463 3.086040 5.739605 6.992127 2.491238 3.071765 5.438753 6.731713 1.751754 0.000000 4.519527 6.148758 5.606365 7.057692 5.473256 2.782433 7.237413 2.182167 8.455513 1.094945 9.376491 7.685545 8.725419 3.148289 2.594701 6.752750 7.665703 3.077999 2.530096 9.096756 8.269362 0.000000 5.027700 5.588127 5.574137 7.151519 5.384861 3.471153 6.432723 2.173777 7.807950 1.093886 8.781714 8.011336 8.894810 3.788777 3.781390 5.894901 6.664440 2.495811 2.506384 8.326363 7.818792 1.769044 0.000000 4.551497 5.595390 4.974206 6.517279 4.429433 2.777390 6.279008 2.179961 7.457195 1.094732 8.582341 7.110897 7.901760 2.599945 3.136609 5.593572 6.767140 2.519356 3.082346 7.951211 7.239701 1.770449 1.768409 0.000000 5.355604 2.990838 3.797844 3.120133 4.703912 6.678528 2.884795 6.838805 2.177999 8.232215 1.092985 4.206310 4.275883 6.817982 7.563471 3.874436 3.250348 6.114035 6.918655 3.077003 2.516216 9.007484 8.562041 8.391143 0.000000 6.788837 4.362904 4.967026 4.213712 5.474973 7.981809 3.508523 8.159258 2.169212 9.446283 1.093768 4.934957 4.431611 7.933361 8.922373 4.330621 3.810547 7.339396 8.381696 2.480762 2.507199 10.294105 9.759847 9.449357 1.766212 0.000000 6.660028 3.639599 4.966606 4.662265 5.606864 7.714864 2.816429 7.578378 2.177236 8.848247 1.095299 5.769260 5.613947 7.828833 8.685467 3.816484 2.636553 6.692044 7.661425 2.533263 3.078408 9.738638 8.987076 8.982089 1.769520 1.770110 0.000000 3.943357 4.917252 3.434824 2.042225 4.154739 5.480730 5.608363 6.584162 5.128060 7.874816 5.160725 1.090342 2.170633 5.386618 5.938050 5.948867 6.558093 6.423920 6.875766 6.029063 4.314510 8.261437 8.693297 7.875725 4.459729 5.274669 6.152518 0.000000 3.264956 4.701105 2.724715 2.105781 2.910914 4.330573 5.302722 5.541387 5.093047 6.640345 5.623535 1.092518 2.169729 3.967685 4.828304 5.317145 6.352179 5.422613 6.065656 5.900754 4.170328 7.032618 7.529067 6.472319 5.117777 5.890155 6.616813 1.773061 0.000000 5.648070 6.054824 4.498470 3.384691 4.431334 6.717987 6.009299 7.784597 5.162222 8.853429 5.525794 2.138847 1.094568 6.233890 7.303243 6.101973 7.040550 7.453139 8.351565 5.694164 4.112928 9.361704 9.668221 8.554131 5.280512 5.314310 6.620907 2.498571 2.512659 0.000000 5.499658 5.000817 3.985662 2.673284 4.238431 6.760759 4.805079 7.573112 3.745493 8.795182 3.844206 2.156410 1.092870 6.453138 7.498719 5.145141 5.735350 7.069655 8.017734 4.338563 2.828439 9.428102 9.470718 8.620153 3.629820 3.571084 4.934513 2.517299 3.075241 1.773697 0.000000 5.045735 4.818319 3.414145 2.741651 3.047861 5.875972 4.479755 6.701178 3.734635 7.721864 4.480594 2.159931 1.092098 5.332431 6.659364 4.432513 5.533960 6.193113 7.350898 4.194357 2.641770 8.381473 8.430074 7.370574 4.445050 4.461617 5.537090 3.077423 2.506598 1.774228 1.779110 0.000000 C8H19O2PS2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.18816099999987 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;4;5;3;1;2;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32nS0S0P0O0O0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6376,1.1303,-1.0895;-.3975,-1.5584,-.7862;-.0027,.3565,-.0019;-1.2402,1.227,-.557;.1852,.3952,1.4838;3.0413,.6621,.0333;-1.5225,-2.2347,.5373;3.4199,-.8148,.0131;-2.8836,-1.5572,.6765;4.6329,-1.0791,.9095;-3.7367,-1.5714,-.5904;-1.5017,2.5832,-.0515;-2.657,2.5522,.9241;2.7815,.9983,1.0381;3.8639,1.2841,-.3294;-.9665,-2.2108,1.475;-1.6333,-3.2797,.2347;2.5731,-1.4163,.355;3.6361,-1.123,-1.0147;-3.4062,-2.0911,1.4797;-2.7507,-.5306,1.0281;5.5062,-.5095,.5753;4.8995,-2.1399,.8963;4.4254,-.7991,1.9473;-3.271,-.9903,-1.3904;-4.7226,-1.1398,-.3954;-3.8827,-2.5932,-.9571;-1.733,3.1715,-.9399;-.5947,2.9846,.4066;-2.8917,3.5746,1.2368;-3.5463,2.1227,.4561;-2.4046,1.9683,1.8118; 0.7353354 0.3599735 0.2830744 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= 702 RedAO= T EigKep= 1.63D-05 NBF= 702 NBsUse= 702 1.00D-06 EigRej= -1.00D+00 NBFU= 702 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= 764 764 764 764 764 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 1 1 -1604.82846927091 -1604.89322083517 -0.064751564260 -1604.89117507990 0.002045755266 -1604.89514603510 -0.003970955203 -1604.89519651205 -0.000050476949 -1604.89520958761 -0.000013075562 -1604.89521036196 -0.000000774346 -1604.89521042313 -0.000000061173 -1604.89521043342 -0.000000010284 -1604.89521043390 -0.000000000482 -1604.89521043396 -0.000000000056 -1604.89521043 11 1.600775419938e+03 -6.353180502720e+03 1.868484667186e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414347051 LenY= 1413737871 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. PT8171.200S 2024-09-17T03:13:32.000 -88.85731 -88.85550 -77.16575 -19.15780 -19.09856 -10.22899 -10.20243 -10.20168 -10.16715 -10.16646 -10.15846 -10.15396 -10.15111 -7.94308 -7.94133 -6.64551 -5.90606 -5.90452 -5.90311 -5.90135 -5.89826 -5.89627 -4.80795 -4.80743 -4.80599 -1.05868 -0.97761 -0.81337 -0.80745 -0.77031 -0.74576 -0.73592 -0.67563 -0.65132 -0.63572 -0.59375 -0.58064 -0.54964 -0.49088 -0.48129 -0.47172 -0.46230 -0.44949 -0.44594 -0.42837 -0.42339 -0.41069 -0.40726 -0.39731 -0.39223 -0.38039 -0.37098 -0.36855 -0.35531 -0.35209 -0.34736 -0.34006 -0.33727 -0.33244 -0.32957 -0.31587 -0.30486 -0.29108 -0.26236 -0.25444 -0.02438 -0.00566 0.00004 0.00606 0.01498 0.01904 0.02588 0.03040 0.03495 0.03565 0.03952 0.04038 0.04774 0.05468 0.05735 0.05767 0.06665 0.06997 0.07658 0.07890 0.08458 0.08537 0.08587 0.08903 0.09140 0.09740 0.10061 0.10460 0.10764 0.11347 0.11517 0.11618 0.11669 0.12739 0.13265 0.13685 0.13953 0.14525 0.14760 0.15124 0.15547 0.15762 0.16046 0.16509 0.17120 0.17197 0.17987 0.18102 0.18577 0.18917 0.19345 0.19475 0.19753 0.20259 0.20785 0.20952 0.21825 0.22008 0.22236 0.22516 0.22759 0.22835 0.23945 0.24126 0.24468 0.25066 0.25496 0.25821 0.26416 0.26467 0.27245 0.27606 0.27739 0.28112 0.28533 0.28838 0.29655 0.30023 0.30450 0.30702 0.31266 0.31375 0.32012 0.32489 0.33144 0.33163 0.33515 0.34071 0.34188 0.34966 0.35240 0.35705 0.35894 0.36363 0.36924 0.37430 0.37852 0.38203 0.38720 0.39990 0.40290 0.40624 0.40962 0.41752 0.42178 0.42506 0.43419 0.43640 0.44302 0.44914 0.45363 0.45503 0.46544 0.47528 0.47664 0.49082 0.49591 0.49888 0.50940 0.51342 0.51939 0.52397 0.53586 0.54237 0.54640 0.54854 0.55417 0.56256 0.56410 0.56756 0.57785 0.58363 0.58651 0.59222 0.59825 0.59916 0.60275 0.61027 0.61383 0.61908 0.62482 0.62924 0.63814 0.64268 0.64599 0.65298 0.65620 0.66215 0.66386 0.67581 0.68041 0.68411 0.69304 0.69575 0.69987 0.70618 0.71275 0.71790 0.72430 0.72768 0.73474 0.73863 0.75276 0.75614 0.76105 0.76490 0.77517 0.78338 0.79844 0.80138 0.81223 0.82087 0.82802 0.83590 0.84295 0.85263 0.85796 0.86799 0.87374 0.88223 0.88967 0.89809 0.90926 0.91251 0.92079 0.92711 0.94029 0.94707 0.95316 0.95671 0.96222 0.96407 0.97905 0.99658 1.00824 1.01017 1.01347 1.02819 1.03523 1.03713 1.04399 1.05214 1.06212 1.06431 1.07229 1.07616 1.08809 1.09096 1.10146 1.10980 1.11758 1.12022 1.12801 1.13031 1.13136 1.13355 1.14150 1.14828 1.15271 1.16024 1.16550 1.16694 1.17091 1.17801 1.18597 1.19225 1.19615 1.20104 1.20693 1.21014 1.21687 1.22879 1.23011 1.23127 1.24112 1.24445 1.25504 1.26134 1.26905 1.27050 1.28018 1.28333 1.29057 1.29923 1.30597 1.30647 1.31040 1.31454 1.32093 1.33306 1.33812 1.35222 1.35551 1.36068 1.36942 1.37132 1.38620 1.38900 1.39042 1.40105 1.40475 1.40735 1.41640 1.42587 1.43331 1.43791 1.44053 1.45303 1.46011 1.46407 1.46958 1.48061 1.48621 1.48764 1.49751 1.50372 1.51616 1.52620 1.52917 1.53754 1.54983 1.55743 1.57524 1.58351 1.59030 1.60552 1.61740 1.62969 1.63457 1.66249 1.66963 1.67672 1.69587 1.69862 1.70680 1.73063 1.74009 1.75371 1.77342 1.79290 1.79897 1.81446 1.81927 1.83205 1.84022 1.85569 1.85887 1.87125 1.88332 1.89468 1.90403 1.91588 1.93084 1.93403 1.94012 1.95001 1.97111 1.98627 2.00178 2.00435 2.01897 2.02496 2.03446 2.04953 2.05210 2.06528 2.06881 2.08355 2.09485 2.09832 2.10410 2.11257 2.12358 2.13035 2.15215 2.16809 2.17501 2.19178 2.20246 2.22018 2.22898 2.23575 2.25731 2.26344 2.27218 2.27628 2.29490 2.30354 2.30646 2.33550 2.35343 2.36408 2.38256 2.39521 2.40703 2.45042 2.49456 2.50308 2.52929 2.54561 2.56925 2.66840 2.67857 2.68847 2.70367 2.72182 2.72844 2.74604 2.76580 2.79585 2.81077 2.81528 2.84851 2.85788 2.87128 2.90901 2.92025 2.92346 2.93604 2.94580 2.95658 2.96424 2.97255 2.98408 2.99712 3.02571 3.03900 3.05199 3.05992 3.06676 3.07132 3.08753 3.11485 3.11742 3.12473 3.13499 3.14084 3.15664 3.16138 3.16605 3.17305 3.19776 3.20703 3.22148 3.23716 3.24240 3.24618 3.24978 3.25646 3.26805 3.27789 3.28489 3.29895 3.30720 3.32650 3.33227 3.34450 3.34954 3.37725 3.38372 3.40130 3.41140 3.42516 3.43044 3.47385 3.52175 3.54334 3.55312 3.55926 3.56999 3.58529 3.61312 3.62550 3.62640 3.64543 3.65891 3.67171 3.67987 3.69636 3.71542 3.74722 3.75313 3.80394 3.83180 3.83850 3.84246 3.85253 3.86504 3.87116 3.88897 3.90076 3.91117 3.92068 3.97601 4.02009 4.02195 4.09084 4.09345 4.10001 4.12784 4.15856 4.16942 4.21787 4.23704 4.26106 4.27668 4.29184 4.30002 4.30228 4.30580 4.31710 4.32328 4.32563 4.33828 4.34142 4.34614 4.35524 4.37164 4.38910 4.39693 4.39936 4.41642 4.42863 4.44850 4.45008 4.45810 4.46756 4.50179 4.51037 4.52569 4.53910 4.54100 4.54758 4.56082 4.58395 4.58619 4.59654 4.60759 4.61548 4.62314 4.63321 4.65952 4.66992 4.67430 4.68155 4.69184 4.70255 4.70727 4.75418 4.76960 4.78458 4.79605 4.81093 4.82524 4.85021 4.86929 4.88534 4.98636 5.00474 5.02953 5.05098 5.07179 5.09317 5.11137 5.14864 5.18175 5.20785 5.24751 5.26698 5.29074 5.31713 5.32809 5.34727 5.36275 5.40536 5.47641 5.48860 5.50087 5.51211 5.53556 5.55847 5.57116 5.58835 5.60654 5.70103 5.71785 5.72827 5.73715 5.75464 5.75930 5.77150 5.77861 5.78677 5.79068 5.80426 5.82369 5.83776 5.84677 5.88973 6.04853 6.19550 6.34817 7.13969 7.15635 7.17548 7.18686 7.21058 7.21322 7.25071 7.25404 7.26250 7.27824 7.34352 7.36736 7.40781 7.45001 7.45676 7.46659 7.61365 7.63775 7.66177 7.69968 7.72223 7.74682 7.77069 7.83715 7.88591 7.91433 7.96672 8.00377 8.01108 8.01262 8.06765 8.10274 8.20183 8.22515 8.23052 8.24931 8.28924 8.30523 8.34173 8.36973 8.38377 8.42225 8.48490 14.14303 14.25980 14.28057 14.39425 14.40467 14.42664 14.43762 14.50067 14.51414 14.54196 14.71972 14.89325 15.04611 17.51553 17.53880 17.79364 17.83063 17.91247 17.93260 24.15081 24.16706 24.23417 24.36089 24.36701 24.50603 24.50883 24.52041 50.09303 50.17487 164.11361 189.35401 189.36214 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 S S P O O C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.480334 -0.453563 0.936348 -0.357553 -0.571164 -0.467396 -0.332354 0.090682 0.033665 -0.598738 -0.653176 0.120603 -0.550034 0.220359 0.183373 0.182853 0.179511 0.186704 0.166221 0.144499 0.206424 0.161630 0.151712 0.165035 0.175810 0.147193 0.159184 0.166810 0.187183 0.162304 0.169441 0.166768 -0.00000 -0.6944 0.2958 0.0254 0.7552 -88.3724 -91.8419 -112.8324 -0.0349 -2.6438 -2.2560 9.3099 5.8403 -15.1502 -0.0349 -2.6438 -2.2560 19.0274 14.3782 -1.6476 -27.6128 8.6172 6.6973 -3.9605 0.4743 7.7367 2.6697 -3561.4449 -1467.9305 -568.5935 17.3656 -40.6304 -25.6498 -1.7792 -2.8405 -12.3775 -827.9471 -720.5682 -355.4111 -7.4126 -6.3120 -3.7140 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON21 ALCAMI 2024-09-17T00:00:00.000 0 Single Point Ethoprophos CONF412 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1604.8952104 RMSD=6.005e-09 Dipole=-0.2348923,-0.1790494,-0.0322815 Quadrupole=6.5248336,4.5934354,-11.118269,0.4781576,3.1019581,-0.0181241 PG=C01 [X(C8H19O2P1S2)] 0 1.8198133161 -0.6818126381 1.02556581 0 -0.8067693646 1.4378626966 0.7593883913 0 0.0849827813 -0.2618656952 -0.1086889793 0 -0.9184249308 -1.4464139335 0.3239879004 0 0.3382206734 -0.149985388 -1.5809399356 0 3.1078641262 0.1941468769 0.0137022491 0 -2.0088589245 1.9067209794 -0.5859253139 0 3.1052768709 1.7136689316 0.1396386726 0 -3.1511211405 0.9264569471 -0.8414404002 0 4.2502461548 2.3298748231 -0.6691115596 0 -4.0328165308 0.6424641212 0.3731685134 0 -0.8124241164 -2.7868216802 -0.2720257129 0 -1.8974513702 -2.9734427834 -1.309023869 0 2.9820016952 -0.1251490728 -1.0218305637 0 4.0437612695 -0.229995834 0.3870961623 0 -1.4260021672 2.0854994466 -1.4899815448 0 -2.3891170189 2.8687771665 -0.2312229786 0 2.1502010833 2.1105254464 -0.2156012594 0 3.1949940457 1.9935512241 1.1939974547 0 -3.7565547077 1.3697736788 -1.6416932121 0 -2.7521738832 -0.0088701889 -1.2426934813 0 5.223316565 1.9708364134 -0.3182120568 0 4.2433013371 3.4201225196 -0.5802371231 0 4.1623575354 2.0800890415 -1.7313362251 0 -3.470594558 0.1396820206 1.1642019486 0 -4.8710470137 -0.0038811207 0.0976050219 0 -4.443893009 1.5688989056 0.7883963532 0 -0.9265147421 -3.4741521623 0.5666675818 0 0.1841860892 -2.9199273817 -0.6993981922 0 -1.856769292 -3.9978838751 -1.6923564161 0 -2.8843743972 -2.8094224681 -0.8691994603 0 -1.7618942568 -2.285291732 -2.1461324592