Gaussian 16 GINC-HAMILTON32 ALCAMI Optimization Dimethoate CONF59 octanol EM64L-G16RevC.01 17-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 24 24 60 60 360 (5D, 7F) 6-311+G(d,p) 66 66 C1[X(C5H12NO3PS2)] C1[X(C5H12NO3PS2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 217.1621609999999 0 1 AuxInfo=1/0/N:8;9;10;11;12;7;4;5;6;3;1;2;13;14;15;16;17;18;19;20;21;22;23;24/rA:24nS0S0P0O0O0O0N0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.7484,.455,1.3501;-2.3721,1.4428,1.1482;-1.1462,.0991,.5422;-.9479,-.0924,-1.0301;-1.4806,-1.4314,.8603;2.3421,-1.6131,-1.6113;2.2522,.6169,-1.3187;1.7225,-.8601,.5483;2.1108,-.6425,-.9035;-1.0503,1.0224,-1.9212;-1.7381,-1.8427,2.2048;2.647,.9428,-2.6677;2.6401,-.9351,1.1386;1.2139,-1.8184,.6406;2.0292,1.3732,-.6917;-2.0577,1.4387,-1.9056;-.836,.639,-2.9157;-.334,1.8079,-1.6764;-1.9145,-2.9147,2.1733;-2.6214,-1.3441,2.6052;-.8849,-1.6417,2.855;2.616,2.0227,-2.7837;1.9738,.5017,-3.4035;3.6614,.6059,-2.8856; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6489035/Gau-613127.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6489035/" 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 Dimethoate CONF59 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 32 32 31 16 16 16 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 1 0 0 0 2 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 2 3 3 4 5 6 7 7 7 8 8 8 10 10 10 11 11 11 12 12 12 3 8 3 4 5 10 11 9 9 12 15 9 13 14 16 17 18 19 20 21 22 23 24 2.0902 1.8224 1.9171 1.5964 1.5985 1.4308 1.4294 1.2234 1.3336 1.4428 1.0074 1.5185 1.0937 1.0889 1.0902 1.0872 1.0909 1.0869 1.0905 1.0913 1.0866 1.0904 1.0909 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 3 1 1 1 2 2 4 3 3 9 9 12 1 1 1 9 9 13 6 6 7 4 4 4 16 16 17 5 5 5 19 19 20 7 7 7 22 22 23 1 3 3 3 3 3 3 4 5 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 8 2 4 5 4 5 5 10 11 12 15 15 9 13 14 13 14 14 7 8 8 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 101.0453 109.7619 106.7655 106.0013 118.3499 118.3229 96.1503 120.7346 120.0211 122.2336 119.4557 118.2232 116.9957 105.0926 110.3729 108.1441 109.0634 106.6079 123.3064 119.1962 117.3925 110.7781 106.3084 111.9782 109.2636 109.1846 109.2564 106.6045 111.0841 111.4994 109.2769 109.0178 109.2872 108.4514 111.7523 111.8071 108.202 108.1853 108.3207 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 8 8 8 3 3 3 1 2 5 1 2 4 3 3 3 3 3 3 12 12 15 15 9 9 9 15 15 15 1 1 13 13 14 14 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 5 5 5 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 3 3 3 8 8 8 4 4 4 5 5 5 10 10 10 11 11 11 9 9 9 9 12 12 12 12 12 12 9 9 9 9 9 9 2 4 5 9 13 14 10 10 10 11 11 11 16 17 18 19 20 21 6 8 6 8 22 23 24 22 23 24 6 7 6 7 6 7 -176.377 -46.9418 54.7587 76.7592 -163.2832 -48.7051 -91.7786 32.5401 159.4359 69.6695 -53.9814 179.1034 -63.7017 177.6997 58.449 -178.7214 62.3194 -59.8445 2.3577 178.5988 178.8967 -4.8622 175.5637 56.3761 -65.2361 -1.0161 -120.2037 118.1841 -155.3123 28.2862 86.364 -90.0375 -29.1969 154.4015 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 372 A 360 A 570 372 1166.7865321864 24 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 360 RedAO= T EigKep= 1.58D-05 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Berny optimization. local minimum Step number 18 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00273 0.00328 0.00485 0.00991 0.01189 0.01489 0.01873 0.02100 0.02572 0.03440 0.03931 0.05613 0.06853 0.07549 0.07734 0.10197 0.10336 0.10723 0.10796 0.12024 0.12770 0.13163 0.13797 0.14729 0.15689 0.15887 0.15990 0.16000 0.16025 0.16065 0.16155 0.16163 0.16404 0.17647 0.20127 0.21867 0.22237 0.22750 0.23731 0.24647 0.25166 0.25815 0.26637 0.28617 0.32312 0.34430 0.34664 0.34674 0.34734 0.34765 0.34793 0.34842 0.35078 0.35153 0.35207 0.35587 0.39484 0.40250 0.41283 0.44177 0.46095 0.47072 0.51708 0.52995 0.60723 0.97121 -4.57008243e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 4.02487 3.49531 3.68003 3.04135 3.04200 2.74226 2.74300 2.33534 2.53060 2.75196 1.90837 2.88440 2.06655 2.05773 2.06137 2.05534 2.06291 2.05628 2.06248 2.06438 2.05848 2.06487 2.06530 1.74495 1.93612 1.85416 1.84493 2.06260 2.06623 1.66913 2.12279 2.12137 2.13087 2.07280 2.07339 2.06205 1.82809 1.91042 1.88729 1.88523 1.88352 2.14880 2.06991 2.06326 1.91708 1.84093 1.93965 1.92398 1.92139 1.91948 1.84023 1.92352 1.93146 1.92291 1.91899 1.92517 1.89404 1.93137 1.93615 1.90599 1.90328 1.89267 3.11436 -0.90618 0.85386 1.30574 -2.87638 -0.86069 -1.49866 0.68855 2.89637 1.23958 -0.94235 3.13566 -1.23558 2.97448 0.89491 -3.08143 1.12698 -1.00718 0.07039 -3.12522 3.09182 -0.10379 3.03364 0.94262 -1.15897 0.01225 -2.07877 2.10283 -2.70545 0.48767 1.50755 -1.58252 -0.52658 2.66654 0.00001 -0.00001 0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -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 -0.00003 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00002 -0.00001 0.00002 0.00002 0.00001 -0.00001 -0.00001 0.00002 0.00003 -0.00001 0.00001 -0.00002 -0.00002 -0.00000 -0.00001 0.00001 0.00003 -0.00001 0.00000 -0.00002 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00010 -0.00009 -0.00011 0.00006 0.00010 0.00008 0.00001 0.00001 0.00003 0.00017 0.00017 0.00015 0.00025 0.00026 0.00027 0.00007 0.00007 0.00007 0.00011 0.00008 -0.00004 -0.00007 -0.00011 -0.00011 -0.00012 0.00004 0.00004 0.00004 -0.00007 -0.00005 -0.00013 -0.00010 -0.00010 -0.00007 0.00007 -0.00002 0.00005 0.00003 0.00002 -0.00000 -0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00002 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00004 0.00001 0.00006 -0.00005 -0.00004 0.00002 0.00000 -0.00004 0.00001 -0.00001 -0.00004 0.00002 0.00001 -0.00005 0.00003 -0.00008 0.00005 0.00005 0.00004 -0.00000 -0.00003 -0.00004 -0.00000 -0.00001 0.00002 0.00000 0.00003 -0.00002 -0.00002 -0.00002 0.00002 0.00003 0.00001 -0.00002 -0.00001 -0.00002 0.00003 0.00002 0.00001 0.00003 0.00003 0.00004 -0.00007 -0.00022 -0.00018 -0.00001 0.00003 0.00003 -0.00011 -0.00009 -0.00005 -0.00000 -0.00001 -0.00004 0.00002 0.00002 0.00003 0.00010 0.00017 -0.00013 -0.00006 -0.00013 -0.00014 -0.00014 0.00011 0.00010 0.00010 -0.00008 -0.00015 0.00004 -0.00002 0.00001 -0.00006 0.00008 -0.00003 0.00002 0.00004 0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00003 0.00000 0.00005 -0.00006 -0.00003 0.00004 -0.00001 -0.00002 0.00003 -0.00000 -0.00005 0.00001 0.00003 -0.00002 0.00001 -0.00008 0.00003 0.00003 0.00004 -0.00001 -0.00003 -0.00001 -0.00001 -0.00001 0.00001 -0.00000 0.00003 -0.00002 -0.00002 -0.00002 0.00002 0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00003 0.00000 0.00001 -0.00006 -0.00006 -0.00007 -0.00002 -0.00012 -0.00009 0.00001 0.00003 0.00006 0.00006 0.00008 0.00010 0.00025 0.00025 0.00023 0.00010 0.00009 0.00010 0.00021 0.00025 -0.00018 -0.00014 -0.00024 -0.00025 -0.00025 0.00016 0.00014 0.00014 -0.00016 -0.00020 -0.00009 -0.00013 -0.00009 -0.00013 4.02495 3.49528 3.68004 3.04139 3.04201 2.74225 2.74300 2.33535 2.53060 2.75197 1.90837 2.88438 2.06655 2.05773 2.06137 2.05534 2.06291 2.05628 2.06248 2.06438 2.05848 2.06487 2.06530 1.74498 1.93612 1.85421 1.84487 2.06257 2.06627 1.66913 2.12277 2.12140 2.13087 2.07276 2.07340 2.06208 1.82806 1.91043 1.88721 1.88526 1.88355 2.14883 2.06990 2.06323 1.91707 1.84092 1.93963 1.92399 1.92139 1.91950 1.84021 1.92350 1.93144 1.92293 1.91901 1.92517 1.89403 1.93136 1.93613 1.90602 1.90329 1.89269 3.11430 -0.90624 0.85378 1.30572 -2.87650 -0.86078 -1.49865 0.68858 2.89643 1.23964 -0.94227 3.13576 -1.23533 2.97473 0.89514 -3.08133 1.12707 -1.00707 0.07060 -3.12497 3.09164 -0.10393 3.03340 0.94236 -1.15922 0.01241 -2.07863 2.10297 -2.70561 0.48747 1.50746 -1.58264 -0.52667 2.66641 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000004 0.001111 0.000272 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.964586e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 2 3 3 4 5 6 7 7 7 8 8 8 10 10 10 11 11 11 12 12 12 3 8 3 4 5 10 11 9 9 12 15 9 13 14 16 17 18 19 20 21 22 23 24 2.1299 1.8496 1.9474 1.6094 1.6098 1.4511 1.4515 1.2358 1.3391 1.4563 1.0099 1.5264 1.0936 1.0889 1.0908 1.0876 1.0916 1.0881 1.0914 1.0924 1.0893 1.0927 1.0929 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 3 1 1 1 2 2 4 3 3 9 9 12 1 1 1 9 9 13 6 6 7 4 4 4 16 16 17 5 5 5 19 19 20 7 7 7 22 22 23 1 3 3 3 3 3 3 4 5 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 8 2 4 5 4 5 5 10 11 12 15 15 9 13 14 13 14 14 7 8 8 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 99.9783 110.9313 106.2354 105.7068 118.1783 118.3865 95.6343 121.627 121.5455 122.0898 118.763 118.7965 118.147 104.7417 109.459 108.1338 108.0159 107.9177 123.1169 118.597 118.2158 109.8404 105.4775 111.1335 110.236 110.0875 109.978 105.4373 110.2094 110.6645 110.1746 109.9498 110.3039 108.5208 110.6595 110.933 109.2051 109.0501 108.4423 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 8 8 8 3 3 3 1 2 5 1 2 4 3 3 3 3 3 3 12 12 15 15 9 9 9 15 15 15 1 1 13 13 14 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 5 5 5 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 3 3 3 8 8 8 4 4 4 5 5 5 10 10 10 11 11 11 9 9 9 9 12 12 12 12 12 12 9 9 9 9 9 2 4 5 9 13 14 10 10 10 11 11 11 16 17 18 19 20 21 6 8 6 8 22 23 24 22 23 24 6 7 6 7 6 178.4398 -51.9203 48.9224 74.8134 -164.8044 -49.314 -85.8669 39.451 165.9499 71.0225 -53.9926 179.6603 -70.7938 170.4253 51.2744 -176.5529 64.5711 -57.7069 4.0331 -179.0619 177.1481 -5.9469 173.8147 54.008 -66.404 0.702 -119.1047 120.4832 -155.0109 27.9413 86.3763 -90.6715 -30.1708 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0268384872 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 0 217.1621609999999 AuxInfo=1/0/N:8;9;10;11;12;7;4;5;6;3;1;2;13;14;15;16;17;18;19;20;21;22;23;24/rA:24nS0S0P0O0O0O0N0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.7484,.455,1.3501;-2.3721,1.4428,1.1482;-1.1462,.0991,.5422;-.9479,-.0923,-1.0302;-1.4805,-1.4314,.8603;2.3421,-1.6131,-1.6113;2.2522,.6169,-1.3187;1.7225,-.8601,.5483;2.1108,-.6425,-.9035;-1.0503,1.0224,-1.9212;-1.7381,-1.8427,2.2048;2.647,.9428,-2.6677;2.6401,-.9351,1.1386;1.2139,-1.8184,.6406;2.0292,1.3732,-.6917;-2.0578,1.4387,-1.9056;-.836,.639,-2.9157;-.334,1.808,-1.6764;-1.9145,-2.9147,2.1733;-2.6214,-1.3441,2.6053;-.8849,-1.6416,2.855;2.616,2.0227,-2.7837;1.9738,.5017,-3.4035;3.6614,.6059,-2.8856; 0.000000 3.279342 0.000000 2.090248 1.917081 0.000000 2.973647 3.021599 1.596370 0.000000 2.960853 3.022987 1.598549 2.377090 0.000000 3.948016 6.259133 4.442767 3.670746 4.555717 0.000000 3.067566 5.305778 3.909037 3.290386 4.782978 2.250961 0.000000 1.822385 4.735871 3.024865 3.195566 3.268519 2.369569 2.438792 0.000000 2.852933 5.352917 3.639841 3.110299 4.078120 1.223369 1.333588 1.518504 0.000000 3.776104 3.368207 2.632529 1.430800 3.734033 4.307049 3.381424 4.163012 3.714852 0.000000 3.491783 3.508943 2.623946 3.762076 1.429429 5.591379 5.864050 3.960453 5.090779 5.070110 0.000000 4.470457 6.324686 5.040235 4.083621 5.926203 2.782375 1.442849 3.800979 2.431639 3.772750 7.122430 0.000000 2.356919 5.547562 3.970050 4.276326 4.159705 2.847975 2.932173 1.093653 2.129848 5.178155 4.596569 4.244357 0.000000 2.426588 4.873584 3.042483 3.231666 2.730910 2.527085 3.293594 1.088866 2.138122 4.445176 3.340857 4.541229 1.749982 0.000000 2.579218 4.770826 3.637193 3.335433 4.753167 3.140382 1.007414 2.572798 2.028461 3.334358 5.737945 2.114588 3.008582 3.553351 0.000000 4.409297 3.069905 2.935486 2.083815 4.027471 5.362723 4.426662 5.059252 4.765712 1.090152 5.269259 4.791790 6.080408 5.272100 4.263879 0.000000 4.554310 4.418248 3.513588 2.025550 4.354357 4.107804 3.476784 4.559898 3.791413 1.087211 5.761320 3.505011 5.567659 4.784177 3.700627 1.775529 0.000000 3.487400 3.502157 2.915834 2.098940 4.271132 4.343937 2.869689 4.036945 3.546706 1.090894 5.510205 3.258478 4.928874 4.573282 2.596791 1.777662 1.776057 0.000000 4.373092 4.499799 3.511979 4.377497 2.027975 5.842628 6.482905 4.482196 5.552745 5.745707 1.086937 7.689147 5.072829 3.652095 6.492107 5.967430 6.300063 6.294596 0.000000 4.020937 3.154628 2.918039 4.193295 2.086645 6.518315 6.557051 4.830631 5.932746 5.343913 1.090536 7.796772 5.477341 4.335237 6.315178 5.330012 6.132016 5.787899 1.775766 0.000000 3.054204 3.826032 2.906431 4.183114 2.092311 5.510164 5.688739 3.567915 4.909027 5.471423 1.091350 7.046489 3.983723 3.056042 5.491803 5.790247 6.205231 5.721572 1.773575 1.779477 0.000000 4.799357 6.377844 5.377415 4.499953 6.480062 3.829985 2.062721 4.495651 3.300534 3.896982 7.667116 1.086564 4.912609 5.333471 2.267741 4.791270 3.721362 3.158334 8.335218 8.234475 7.581435 0.000000 4.909181 6.363165 5.046339 3.810760 5.818021 2.796428 2.106405 4.187351 2.752747 3.407897 7.122326 1.090418 4.810298 4.723868 2.848889 4.401732 2.855175 3.164695 7.608674 7.786399 7.206540 1.763470 0.000000 5.142897 7.305786 5.926253 5.017529 6.679977 2.878991 2.107420 4.207156 2.809204 4.827404 7.814258 1.090873 4.428608 4.929705 2.840112 5.861961 4.497631 4.344033 8.311349 8.568892 7.659926 1.763653 1.768283 0.000000 C5H12NO3PS2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 217.1621609999999 AuxInfo=1/0/N:8;9;10;11;12;7;4;5;6;3;1;2;13;14;15;16;17;18;19;20;21;22;23;24/rA:24nS0S0P0O0O0O0N0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1698,-.7344,1.4067;-2.5868,1.3471,.6453;-1.2377,.2183,-.1169;-.1595,.8778,-1.092;-1.6949,-.9366,-1.1232;2.8518,-1.2214,-1.0872;2.6082,.2706,.5806;1.089,-1.6322,.442;2.2511,-.8191,-.1003;.2771,2.226,-.8945;-2.6883,-1.8829,-.7219;3.7157,1.1022,.1762;1.4899,-2.3843,1.1273;.6219,-2.1756,-.3778;2.0614,.559,1.376;-.5503,2.9236,-1.0257;1.0312,2.4171,-1.654;.7162,2.3724,.0933;-2.8133,-2.573,-1.5523;-3.6393,-1.3902,-.517;-2.3744,-2.4422,.1611;3.7583,1.9636,.8371;3.5981,1.4628,-.8461;4.6668,.5725,.2456; 1.0014004 0.4517991 0.3936744 -88.87047 -88.81883 -77.19656 -19.17129 -19.17119 -19.10243 -14.34593 -10.28463 -10.22668 -10.22617 -10.21756 -10.19697 -7.95807 -7.90772 -6.68047 -5.92161 -5.91786 -5.91222 -5.87183 -5.86447 -5.86421 -4.84236 -4.84212 -4.84055 -1.10239 -1.05941 -1.05766 -0.93856 -0.82556 -0.77566 -0.72751 -0.71825 -0.69923 -0.67498 -0.59662 -0.57838 -0.53211 -0.52698 -0.50723 -0.49417 -0.47568 -0.47371 -0.46421 -0.45201 -0.44959 -0.43633 -0.42170 -0.40228 -0.39639 -0.38145 -0.37394 -0.36646 -0.35038 -0.32749 -0.31476 -0.29638 -0.27526 -0.27099 -0.26068 -0.25478 -0.01595 -0.00598 0.00460 0.00493 0.01064 0.01563 0.02284 0.02522 0.03459 0.03964 0.04580 0.04840 0.05199 0.05946 0.06751 0.07072 0.07332 0.08047 0.08112 0.08867 0.09182 0.09495 0.09550 0.10281 0.10659 0.11207 0.11522 0.12078 0.12381 0.12787 0.13647 0.14367 0.14519 0.15389 0.15887 0.16134 0.16906 0.17402 0.17997 0.18328 0.18800 0.20056 0.20165 0.20380 0.21095 0.21603 0.22490 0.22789 0.23198 0.24070 0.24253 0.24416 0.25500 0.26064 0.26411 0.27391 0.27967 0.28757 0.29211 0.29331 0.29627 0.30696 0.31400 0.32149 0.32474 0.33005 0.33752 0.33946 0.34657 0.35105 0.35489 0.36099 0.36858 0.37654 0.38216 0.38569 0.39755 0.42153 0.43128 0.44349 0.45412 0.46169 0.46874 0.48347 0.48887 0.50789 0.52784 0.53257 0.55281 0.55894 0.56504 0.58105 0.59608 0.60440 0.61378 0.62655 0.63045 0.64426 0.64829 0.65594 0.66521 0.67346 0.69411 0.69625 0.70626 0.71897 0.72284 0.73739 0.74568 0.75040 0.75847 0.76919 0.78494 0.80681 0.83228 0.83712 0.84598 0.85286 0.86619 0.87606 0.88067 0.89291 0.90903 0.92644 0.93172 0.94573 0.95872 0.97368 0.99611 1.00629 1.04591 1.04886 1.06910 1.07164 1.09633 1.11119 1.11897 1.13605 1.16552 1.17128 1.19471 1.20233 1.21443 1.22980 1.26753 1.27954 1.28780 1.31258 1.32166 1.34621 1.36980 1.39015 1.42780 1.44897 1.45532 1.46079 1.49535 1.52220 1.53770 1.54451 1.55422 1.56158 1.56452 1.57814 1.59268 1.59584 1.62765 1.63972 1.64947 1.65410 1.66819 1.67169 1.68503 1.69191 1.70312 1.70858 1.71667 1.72249 1.75119 1.75818 1.76409 1.77939 1.79994 1.81466 1.82258 1.86755 1.89729 1.90897 1.92576 1.93375 1.96088 1.97230 1.99278 2.03069 2.05798 2.07363 2.07795 2.11624 2.12975 2.14203 2.15325 2.17545 2.19548 2.23135 2.24231 2.30035 2.35138 2.44000 2.44347 2.45228 2.48176 2.49193 2.50119 2.50496 2.51036 2.51842 2.53295 2.55185 2.56087 2.58774 2.58856 2.60240 2.62192 2.64119 2.66856 2.71385 2.73189 2.79487 2.80615 2.81728 2.84527 2.86994 2.88400 2.90207 2.92211 2.93168 2.94421 2.98745 2.99618 3.01781 3.02739 3.05609 3.06587 3.10041 3.13012 3.18118 3.28093 3.31560 3.35604 3.40775 3.41839 3.60779 3.66108 3.76646 3.76967 3.78719 3.78830 3.81343 3.81966 3.83451 3.90418 3.97251 4.01295 4.04758 4.12890 4.85246 4.96283 5.02220 5.06491 5.07256 5.07636 5.13929 5.23440 5.46308 5.51995 5.76709 7.16360 7.92784 7.97647 13.91056 13.97305 14.00629 17.34591 17.35409 17.36236 17.42954 17.45471 17.51054 23.84016 23.89339 23.91669 23.93318 23.94908 35.61308 49.87241 49.89212 50.01664 163.29100 189.11569 189.17288 1-A. 1.2971 0.6114 2.8070 3.1521 -99.9581 -84.0863 -101.6156 20.7819 14.7408 -5.8969 -4.7380 11.1337 -6.3956 20.7819 14.7408 -5.8969 5.5189 -6.9267 -4.3379 0.9915 6.1292 17.7667 3.0544 5.1262 -5.6955 -15.5317 -2558.5534 -950.9115 -547.1468 215.9327 129.2268 70.8816 -20.1688 33.6392 -7.7350 -576.5016 -546.7894 -246.5758 -19.9011 43.9979 30.9676 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 217.1621609999999 AuxInfo=1/0/N:8;9;10;11;12;7;4;5;6;3;1;2;13;14;15;16;17;18;19;20;21;22;23;24/rA:24nS0S0P0O0O0O0N0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.7437,.5731,1.4089;-2.5021,1.4252,1.2319;-1.1718,.1657,.5714;-.9532,.0556,-1.0193;-1.4242,-1.4069,.8054;2.3191,-1.6961,-1.4818;2.2272,.5632,-1.3559;1.7273,-.7902,.6376;2.0983,-.6648,-.8377;-.9712,1.2291,-1.8728;-1.6857,-1.9455,2.1277;2.5586,.7807,-2.7572;2.6526,-.8292,1.2191;1.2056,-1.7362,.7745;1.9877,1.3599,-.7834;-1.9874,1.6189,-1.945;-.6301,.8849,-2.8466;-.2993,2.0016,-1.494;-1.7528,-3.0233,1.9933;-2.6287,-1.5549,2.5142;-.8676,-1.7053,2.8106;2.4992,1.8483,-2.9652;1.8587,.2486,-3.406;3.5698,.4299,-2.9782; 0.000000 3.360381 0.000000 2.129870 1.947387 0.000000 3.007206 3.056552 1.609410 0.000000 2.997331 3.060118 1.609756 2.385421 0.000000 3.998456 6.352230 4.457400 3.740444 4.396261 0.000000 3.137709 5.459494 3.927568 3.238219 4.678132 2.264693 0.000000 1.849640 4.811320 3.053317 3.262809 3.215578 2.379647 2.460863 0.000000 2.900785 5.460269 3.656293 3.140647 3.956985 1.235808 1.339138 1.526359 0.000000 3.760392 3.467226 2.673091 1.451142 3.785025 4.419921 3.307573 4.202551 3.752303 0.000000 3.572391 3.581966 2.672673 3.800600 1.451532 5.397132 5.808604 3.899153 4.975111 5.156814 0.000000 4.549022 6.476061 5.037258 3.984869 5.774091 2.796167 1.456274 3.831918 2.446641 3.666411 7.022000 0.000000 2.376231 5.626096 4.004394 4.335362 4.138216 2.856178 2.958124 1.093572 2.136514 5.189229 4.570831 4.290872 0.000000 2.439014 4.893893 3.051247 3.329945 2.650450 2.516382 3.296865 1.088903 2.131564 4.531993 3.199139 4.542887 1.764740 0.000000 2.640581 4.921752 3.639200 3.225752 4.671148 3.152244 1.009863 2.590359 2.028442 3.155715 5.735284 2.134799 3.040404 3.553027 0.000000 4.449853 3.224214 3.018211 2.090509 4.127637 5.454354 4.384557 5.125692 4.809805 1.090828 5.420614 4.693458 6.126534 5.370948 4.149412 0.000000 4.482606 4.519994 3.534616 2.032525 4.384056 4.150027 3.238829 4.528051 3.725820 1.087641 5.819713 3.191727 5.499506 4.832389 3.366784 1.787067 0.000000 3.399294 3.551781 2.897911 2.107083 4.262673 4.530973 2.910565 4.055279 3.645427 1.091646 5.533405 3.354736 4.907969 4.624034 2.479329 1.788734 1.784929 0.000000 4.416765 4.574891 3.539578 4.381183 2.032695 5.515286 6.318273 4.351478 5.329858 5.800042 1.088139 7.458276 4.982071 3.448806 6.396328 6.092222 6.321323 6.286769 0.000000 4.137993 3.246719 2.976122 4.229234 2.095874 6.361488 6.560774 4.804244 5.862692 5.453794 1.091418 7.755688 5.485975 4.214393 6.378142 5.510796 6.219718 5.842985 1.787292 0.000000 3.122788 3.868263 2.933730 4.216153 2.102260 5.345972 5.664200 3.506037 4.815418 5.527688 1.092423 6.994198 3.961290 2.905972 5.519417 5.909301 6.226476 5.709051 1.785665 1.792214 0.000000 4.882666 6.542752 5.367950 4.349643 6.340829 3.846512 2.077280 4.531842 3.317044 3.690540 7.605491 1.089301 4.969960 5.339152 2.293543 4.606841 3.276431 3.165378 8.148511 8.240170 7.571133 0.000000 4.952933 6.473833 5.001013 3.693269 5.590459 2.774255 2.106541 4.176956 2.736418 3.364481 6.928055 1.092683 4.814922 4.673519 2.851217 4.336371 2.629058 3.374253 7.273254 7.644420 7.063663 1.778653 0.000000 5.220633 7.455506 5.929010 4.943268 6.529167 2.885096 2.110084 4.237722 2.818899 4.741450 7.702859 1.092912 4.477126 4.936045 2.861033 5.776170 4.226617 4.432122 8.060506 8.516355 7.600013 1.777128 1.773129 0.000000 C5H12NO3PS2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 217.1621609999999 AuxInfo=1/0/N:8;9;10;11;12;7;4;5;6;3;1;2;13;14;15;16;17;18;19;20;21;22;23;24/rA:24nS0S0P0O0O0O0N0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1914,-.6625,1.5076;-2.7524,1.2792,.5259;-1.2493,.2207,-.1164;-.1431,.9485,-1.0313;-1.5436,-.979,-1.1486;2.8382,-1.3104,-1.02;2.6229,.3243,.5325;1.0974,-1.6062,.5752;2.2533,-.8259,-.0452;.3038,2.3009,-.7538;-2.5093,-2.0201,-.8475;3.7009,1.146,0;1.5125,-2.3063,1.3056;.6219,-2.1875,-.2133;2.0715,.6823,1.299;-.492,3.0092,-.9883;1.1576,2.4643,-1.4074;.6065,2.4091,.2895;-2.4536,-2.7168,-1.6815;-3.5123,-1.5954,-.7782;-2.2486,-2.5304,.0825;3.7417,2.0741,.5688;3.5251,1.3773,-1.0533;4.662,.6326,.0856; 0.9748957 0.4489479 0.3883686 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 371 370 370 370 371 MxSgAt= 24 MxSgA2= 24. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 360 RedAO= T EigKep= 1.67D-05 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 371 371 371 371 371 MxSgAt= 24 MxSgA2= 24. 1 5.10323415e-01 2.40548981e-01 1.10436211e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 15 8 8 8 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.005458812 0.007308196 0.009370630 -0.012144848 0.011260656 0.005268666 0.002848757 -0.002053902 -0.000700091 0.001237312 -0.006217777 -0.003083529 -0.000282614 -0.005113085 -0.005914860 0.002865650 -0.014131391 -0.010496130 0.000238740 0.004199365 0.000010361 0.002959768 -0.006126862 0.001917363 -0.001489852 0.006186833 0.009474231 -0.000468257 0.008292150 -0.010120930 -0.002861307 -0.006033337 0.011709437 0.002003358 0.003938776 -0.007326092 0.000861883 0.000655005 -0.000300512 -0.001383071 -0.000091155 -0.001328109 -0.000979504 0.000841230 0.001746073 -0.001168277 -0.000443364 0.000310892 0.000663150 -0.001305135 -0.000376698 0.001343602 -0.000124942 0.001646417 -0.000049108 -0.001312541 -0.001331748 -0.001360546 0.000951548 -0.000581276 0.001800234 0.000626617 -0.000198931 -0.000093124 0.002456235 -0.000028396 -0.001502495 -0.002030844 -0.000116833 0.001501736 -0.001732278 0.000450064 0.014131391 0.004692519 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1616.25514164920 -1616.25514208620 -0.000000436994 -1616.25514208928 -0.000000003079 -1616.25514209103 -0.000000001752 -1616.25514209138 -0.000000000350 -1616.25514209143 -0.000000000052 -1616.25514209139 0.000000000036 -1616.25514209 7 1.612670832289e+03 -6.138404478345e+03 1.752954144363e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415293661 LenY= 1415154836 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT26220.400S 2024-09-17T11:02:06.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 S S P O O O N C C C C C H H H H H H H H H H H H 0.329539 -0.189627 -0.186241 -0.084176 -0.111335 -0.454762 -0.200341 -0.501760 0.024947 -0.458593 -0.393796 -0.303949 0.264472 0.273821 0.311201 0.205996 0.194032 0.187417 0.191723 0.196983 0.192421 0.165142 0.173614 0.173272 -0.00000 -88.87306 -88.82144 -77.20076 -19.17099 -19.17054 -19.10330 -14.34794 -10.28748 -10.22929 -10.22911 -10.22045 -10.19953 -7.95952 -7.90930 -6.68318 -5.92310 -5.91953 -5.91365 -5.87368 -5.86603 -5.86578 -4.84514 -4.84498 -4.84332 -1.09329 -1.05200 -1.04988 -0.93482 -0.81754 -0.77062 -0.72407 -0.71549 -0.69909 -0.67388 -0.59449 -0.57700 -0.52717 -0.52241 -0.50317 -0.49145 -0.47382 -0.47008 -0.46237 -0.44780 -0.44744 -0.43650 -0.41920 -0.40102 -0.39817 -0.38260 -0.37310 -0.36727 -0.35013 -0.32759 -0.31438 -0.29419 -0.27431 -0.27060 -0.25915 -0.25506 -0.02574 -0.01094 0.00259 0.00329 0.00817 0.01453 0.01868 0.02473 0.03402 0.03769 0.04510 0.04677 0.05142 0.05995 0.06472 0.06860 0.07088 0.07761 0.08141 0.08601 0.09133 0.09268 0.09496 0.10296 0.10440 0.11099 0.11397 0.11877 0.12090 0.12980 0.13611 0.14304 0.14409 0.15329 0.15718 0.15969 0.16552 0.17421 0.17676 0.17996 0.18606 0.19833 0.20018 0.20389 0.20868 0.21557 0.21983 0.22514 0.23266 0.23691 0.23851 0.24082 0.25411 0.25898 0.26581 0.27394 0.27748 0.28508 0.28867 0.29202 0.29300 0.30271 0.31125 0.32177 0.32483 0.33026 0.33625 0.33848 0.34626 0.35007 0.35216 0.35761 0.36782 0.37377 0.37946 0.38163 0.39097 0.42067 0.42450 0.44474 0.45123 0.46401 0.47115 0.48032 0.48931 0.51425 0.52571 0.53146 0.54638 0.55572 0.56676 0.57533 0.59280 0.60408 0.61248 0.62298 0.63161 0.64039 0.64776 0.65571 0.66410 0.66784 0.68949 0.69385 0.69999 0.71475 0.71979 0.73076 0.73755 0.74366 0.75432 0.76295 0.78482 0.80597 0.83180 0.83309 0.84005 0.85594 0.86521 0.86833 0.88008 0.89536 0.91002 0.92344 0.92688 0.94146 0.95279 0.97558 0.99987 1.00647 1.04118 1.05036 1.06140 1.07141 1.09477 1.10768 1.11633 1.12794 1.15803 1.17708 1.19376 1.19977 1.20942 1.23352 1.26055 1.26603 1.28252 1.30939 1.31741 1.34477 1.38791 1.39335 1.42413 1.44051 1.44740 1.46128 1.48042 1.52772 1.53708 1.54103 1.55145 1.55626 1.57023 1.57966 1.58547 1.59324 1.62673 1.63003 1.64812 1.65397 1.66596 1.67168 1.68107 1.69159 1.69598 1.70234 1.71579 1.71725 1.74788 1.75717 1.76062 1.77829 1.79471 1.81206 1.83035 1.86663 1.87645 1.89512 1.90892 1.93117 1.95380 1.95959 1.98562 2.00783 2.04558 2.06023 2.07883 2.10866 2.11939 2.13483 2.15381 2.16676 2.18373 2.22460 2.23900 2.29317 2.35985 2.43896 2.44468 2.44856 2.48226 2.48997 2.49473 2.50389 2.51028 2.52131 2.53262 2.54936 2.56203 2.58019 2.59327 2.59623 2.62443 2.64158 2.65062 2.70600 2.72003 2.77946 2.79343 2.81702 2.83985 2.86616 2.88251 2.89291 2.91054 2.92015 2.93537 2.97525 2.97965 3.00458 3.02018 3.03349 3.06501 3.08135 3.11613 3.16791 3.25711 3.29534 3.33935 3.38623 3.39933 3.58844 3.64529 3.75898 3.76784 3.78223 3.78772 3.80831 3.81412 3.83173 3.89836 3.98011 3.99702 4.02709 4.12107 4.83521 4.93984 5.02818 5.06234 5.07338 5.07715 5.13488 5.22552 5.42535 5.49148 5.75576 7.14176 7.91421 7.95780 13.90276 13.95986 13.99498 17.34044 17.34896 17.35736 17.41903 17.45179 17.49810 23.82640 23.86897 23.90741 23.92375 23.93568 35.59875 49.87028 49.89365 50.00410 163.26426 189.10048 189.15067 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 S S P O O O N C C C C C H H H H H H H H H H H H 0.303927 -0.172732 -0.227324 -0.111063 -0.127338 -0.454309 -0.173880 -0.494644 0.017326 -0.423929 -0.373382 -0.295715 0.261964 0.271940 0.301481 0.209200 0.194928 0.188862 0.194360 0.199490 0.193036 0.167530 0.174920 0.175353 0.00000 6.42692920e-01 3.80981812e-01 1.07805316e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6336 0.9684 2.7401 3.3339 -101.7919 -83.2291 -101.4808 22.4594 14.1385 -5.2480 -6.2913 12.2715 -5.9802 22.4594 14.1385 -5.2480 15.9560 -4.2602 -5.2565 -0.9286 9.3705 12.9051 3.5833 2.6296 -5.1203 -18.2471 -2598.4609 -973.0707 -553.0196 221.1849 114.5190 85.3910 -15.3840 31.4651 -4.5754 -588.2862 -547.6180 -251.4385 -20.9999 48.4468 29.8627 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1616.2551421 7.548E-9 6.96E-6 -3.9080521,-2.0638018,5.9718539,11.7783235,3.1207674,-17.0563151 C01 [X(C5H12N1O3P1S2)] 0.8618233 0.9875564 0.0489171 0.000002670 -0.000002434 0.000001527 -0.000016392 0.000007872 -0.000008363 0.000000301 0.000005023 0.000007010 0.000002182 0.000001391 -0.000028042 -0.000003021 -0.000012292 0.000008286 0.000007239 -0.000008639 0.000004675 0.000010496 0.000005755 0.000012101 -0.000009783 0.000008318 0.000010125 0.000001851 0.000005829 0.000006871 0.000003585 -0.000011112 -0.000005951 -0.000001902 -0.000001527 -0.000009503 0.000002728 0.000001172 -0.000007764 -0.000001171 0.000010696 0.000004439 -0.000001218 0.000002305 0.000004478 -0.000006550 0.000001539 0.000004271 -0.000000307 -0.000006706 -0.000007671 0.000004602 -0.000007326 -0.000005140 0.000000261 -0.000002788 -0.000003532 -0.000001227 0.000000326 -0.000001828 -0.000006802 0.000002015 -0.000004917 -0.000004693 0.000006117 0.000000482 0.000003737 -0.000000362 0.000004195 0.000006811 -0.000004857 0.000004797 0.000006601 -0.000000314 0.000009453 217.1621609999999 AuxInfo=1/0/N:8;9;10;11;12;7;4;5;6;3;1;2;13;14;15;16;17;18;19;20;21;22;23;24/rA:24nS0S0P0O0O0O0N0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.7437,.5731,1.4089;-2.5021,1.4252,1.2319;-1.1718,.1657,.5714;-.9532,.0556,-1.0193;-1.4242,-1.4069,.8054;2.3191,-1.6961,-1.4818;2.2272,.5632,-1.3559;1.7273,-.7902,.6376;2.0983,-.6648,-.8377;-.9712,1.2291,-1.8728;-1.6857,-1.9455,2.1277;2.5586,.7807,-2.7572;2.6526,-.8292,1.2191;1.2056,-1.7362,.7745;1.9877,1.3599,-.7834;-1.9874,1.6189,-1.945;-.6301,.8849,-2.8466;-.2993,2.0016,-1.494;-1.7528,-3.0233,1.9933;-2.6287,-1.5549,2.5142;-.8676,-1.7053,2.8106;2.4992,1.8483,-2.9652;1.8587,.2486,-3.406;3.5698,.4299,-2.9782; Gaussian 16 GINC-HAMILTON32 ALCAMI Optimization Dimethoate CONF59 octanol EM64L-G16RevC.01 66 C1[X(C5H12NO3PS2)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 217.1621609999999 AuxInfo=1/0/N:8;9;10;11;12;7;4;5;6;3;1;2;13;14;15;16;17;18;19;20;21;22;23;24/rA:24nS0S0P0O0O0O0N0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.7437,.5731,1.4089;-2.5021,1.4252,1.2319;-1.1718,.1657,.5714;-.9532,.0556,-1.0193;-1.4242,-1.4069,.8054;2.3191,-1.6961,-1.4818;2.2272,.5632,-1.3559;1.7273,-.7902,.6376;2.0983,-.6648,-.8377;-.9712,1.2291,-1.8728;-1.6857,-1.9455,2.1277;2.5586,.7807,-2.7572;2.6526,-.8292,1.2191;1.2056,-1.7362,.7745;1.9877,1.3599,-.7834;-1.9874,1.6189,-1.945;-.6301,.8849,-2.8466;-.2993,2.0016,-1.494;-1.7528,-3.0233,1.9933;-2.6287,-1.5549,2.5142;-.8676,-1.7053,2.8106;2.4992,1.8483,-2.9652;1.8587,.2486,-3.406;3.5698,.4299,-2.9782; Optimization Dimethoate CONF59 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 32 32 31 16 16 16 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 1 0 0 0 2 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 2 3 3 4 5 6 7 7 7 8 8 8 10 10 10 11 11 11 12 12 12 3 8 3 4 5 10 11 9 9 12 15 9 13 14 16 17 18 19 20 21 22 23 24 2.1299 1.8496 1.9474 1.6094 1.6098 1.4511 1.4515 1.2358 1.3391 1.4563 1.0099 1.5264 1.0936 1.0889 1.0908 1.0876 1.0916 1.0881 1.0914 1.0924 1.0893 1.0927 1.0929 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 3 1 1 1 2 2 4 3 3 9 9 12 1 1 1 9 9 13 6 6 7 4 4 4 16 16 17 5 5 5 19 19 20 7 7 7 22 22 23 1 3 3 3 3 3 3 4 5 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 8 2 4 5 4 5 5 10 11 12 15 15 9 13 14 13 14 14 7 8 8 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 99.9783 110.9313 106.2354 105.7068 118.1783 118.3865 95.6343 121.627 121.5455 122.0898 118.763 118.7965 118.147 104.7417 109.459 108.1338 108.0159 107.9177 123.1169 118.597 118.2158 109.8404 105.4775 111.1335 110.236 110.0875 109.978 105.4373 110.2094 110.6645 110.1746 109.9498 110.3039 108.5208 110.6595 110.933 109.2051 109.0501 108.4423 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 8 8 8 3 3 3 1 2 5 1 2 4 3 3 3 3 3 3 12 12 15 15 9 9 9 15 15 15 1 1 13 13 14 14 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 5 5 5 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 3 3 3 8 8 8 4 4 4 5 5 5 10 10 10 11 11 11 9 9 9 9 12 12 12 12 12 12 9 9 9 9 9 9 2 4 5 9 13 14 10 10 10 11 11 11 16 17 18 19 20 21 6 8 6 8 22 23 24 22 23 24 6 7 6 7 6 7 178.4398 -51.9203 48.9224 74.8134 -164.8044 -49.314 -85.8669 39.451 165.9499 71.0225 -53.9926 179.6603 -70.7938 170.4253 51.2744 -176.5529 64.5711 -57.7069 4.0331 -179.0619 177.1481 -5.9469 173.8147 54.008 -66.404 0.702 -119.1047 120.4832 -155.0109 27.9413 86.3763 -90.6715 -30.1708 152.7815 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00084 0.00160 0.00207 0.00325 0.00469 0.00513 0.01095 0.01856 0.02327 0.03385 0.04473 0.05258 0.05426 0.05984 0.06051 0.08350 0.08358 0.08377 0.08420 0.09106 0.09983 0.10369 0.10560 0.12208 0.12356 0.12583 0.12632 0.13012 0.14005 0.14381 0.15999 0.16514 0.17030 0.17719 0.18051 0.18666 0.18832 0.18910 0.19217 0.20149 0.21509 0.23178 0.23692 0.24583 0.26873 0.30040 0.32117 0.32542 0.33168 0.33456 0.33637 0.33785 0.33841 0.34252 0.34380 0.34633 0.34817 0.35226 0.35479 0.36975 0.37067 0.39461 0.45189 0.46483 0.48454 0.74648 Angle between quadratic step and forces= 78.64 degrees. 1 2 0.00031874 0.00000008 0.00000004 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 4.02487 3.49531 3.68003 3.04135 3.04200 2.74226 2.74300 2.33534 2.53060 2.75196 1.90837 2.88440 2.06655 2.05773 2.06137 2.05534 2.06291 2.05628 2.06248 2.06438 2.05848 2.06487 2.06530 1.74495 1.93612 1.85416 1.84493 2.06260 2.06623 1.66913 2.12279 2.12137 2.13087 2.07280 2.07339 2.06205 1.82809 1.91042 1.88729 1.88523 1.88352 2.14880 2.06991 2.06326 1.91708 1.84093 1.93965 1.92398 1.92139 1.91948 1.84023 1.92352 1.93146 1.92291 1.91899 1.92517 1.89404 1.93137 1.93615 1.90599 1.90328 1.89267 3.11436 -0.90618 0.85386 1.30574 -2.87638 -0.86069 -1.49866 0.68855 2.89637 1.23958 -0.94235 3.13566 -1.23558 2.97448 0.89491 -3.08143 1.12698 -1.00718 0.07039 -3.12522 3.09182 -0.10379 3.03364 0.94262 -1.15897 0.01225 -2.07877 2.10283 -2.70545 0.48767 1.50755 -1.58252 -0.52658 2.66654 0.00001 -0.00001 0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00005 0.00004 0.00007 0.00002 -0.00003 -0.00003 0.00001 0.00001 0.00003 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00003 0.00002 0.00002 -0.00003 -0.00003 0.00004 -0.00002 -0.00002 0.00004 -0.00003 -0.00005 -0.00000 0.00002 -0.00003 0.00003 -0.00006 0.00000 0.00003 0.00002 0.00001 -0.00003 0.00001 0.00000 -0.00002 -0.00000 -0.00001 0.00002 -0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00000 -0.00004 0.00004 0.00001 0.00001 -0.00007 -0.00008 -0.00010 -0.00012 -0.00021 -0.00017 -0.00005 -0.00003 -0.00002 -0.00006 -0.00008 -0.00005 0.00036 0.00035 0.00034 0.00032 0.00031 0.00033 0.00037 0.00031 -0.00044 -0.00050 0.00003 -0.00000 0.00001 0.00084 0.00080 0.00081 0.00004 0.00010 0.00012 0.00017 0.00011 0.00016 0.00004 -0.00005 0.00004 0.00007 0.00002 -0.00003 -0.00003 0.00001 0.00001 0.00003 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00003 0.00002 0.00002 -0.00003 -0.00003 0.00004 -0.00002 -0.00002 0.00004 -0.00003 -0.00005 -0.00000 0.00002 -0.00003 0.00003 -0.00006 0.00000 0.00003 0.00002 0.00001 -0.00003 0.00001 0.00000 -0.00002 -0.00000 -0.00001 0.00002 -0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00000 -0.00004 0.00004 0.00001 0.00001 -0.00007 -0.00008 -0.00010 -0.00012 -0.00021 -0.00017 -0.00005 -0.00003 -0.00002 -0.00006 -0.00008 -0.00005 0.00036 0.00035 0.00034 0.00032 0.00031 0.00033 0.00037 0.00031 -0.00044 -0.00050 0.00003 -0.00000 0.00001 0.00084 0.00080 0.00081 0.00004 0.00010 0.00012 0.00017 0.00011 0.00016 4.02491 3.49527 3.68007 3.04142 3.04202 2.74223 2.74297 2.33535 2.53062 2.75199 1.90837 2.88441 2.06655 2.05773 2.06137 2.05535 2.06292 2.05629 2.06249 2.06439 2.05848 2.06488 2.06530 1.74498 1.93613 1.85418 1.84490 2.06257 2.06627 1.66912 2.12277 2.12141 2.13084 2.07275 2.07339 2.06207 1.82805 1.91046 1.88723 1.88524 1.88355 2.14882 2.06991 2.06323 1.91709 1.84093 1.93963 1.92398 1.92138 1.91950 1.84023 1.92351 1.93147 1.92292 1.91899 1.92515 1.89403 1.93137 1.93610 1.90602 1.90329 1.89269 3.11429 -0.90626 0.85375 1.30562 -2.87659 -0.86087 -1.49871 0.68851 2.89635 1.23952 -0.94243 3.13562 -1.23523 2.97483 0.89524 -3.08111 1.12729 -1.00684 0.07076 -3.12491 3.09138 -0.10429 3.03367 0.94261 -1.15896 0.01309 -2.07797 2.10364 -2.70541 0.48777 1.50767 -1.58234 -0.52647 2.66670 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000004 0.000939 0.000319 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.233747e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 2 3 3 4 5 6 7 7 7 8 8 8 10 10 10 11 11 11 12 12 12 3 8 3 4 5 10 11 9 9 12 15 9 13 14 16 17 18 19 20 21 22 23 24 2.1299 1.8496 1.9474 1.6094 1.6098 1.4511 1.4515 1.2358 1.3391 1.4563 1.0099 1.5264 1.0936 1.0889 1.0908 1.0876 1.0916 1.0881 1.0914 1.0924 1.0893 1.0927 1.0929 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 3 1 1 1 2 2 4 3 3 9 9 12 1 1 1 9 9 13 6 6 7 4 4 4 16 16 17 5 5 5 19 19 20 7 7 7 22 22 23 1 3 3 3 3 3 3 4 5 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 8 2 4 5 4 5 5 10 11 12 15 15 9 13 14 13 14 14 7 8 8 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 99.9783 110.9313 106.2354 105.7068 118.1783 118.3865 95.6343 121.627 121.5455 122.0898 118.763 118.7965 118.147 104.7417 109.459 108.1338 108.0159 107.9177 123.1169 118.597 118.2158 109.8404 105.4775 111.1335 110.236 110.0875 109.978 105.4373 110.2094 110.6645 110.1746 109.9498 110.3039 108.5208 110.6595 110.933 109.2051 109.0501 108.4423 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 8 8 8 3 3 3 1 2 5 1 2 4 3 3 3 3 3 3 12 12 15 15 9 9 9 15 15 15 1 1 13 13 14 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 5 5 5 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 3 3 3 8 8 8 4 4 4 5 5 5 10 10 10 11 11 11 9 9 9 9 12 12 12 12 12 12 9 9 9 9 9 2 4 5 9 13 14 10 10 10 11 11 11 16 17 18 19 20 21 6 8 6 8 22 23 24 22 23 24 6 7 6 7 6 178.4398 -51.9203 48.9224 74.8134 -164.8044 -49.314 -85.8669 39.451 165.9499 71.0225 -53.9926 179.6603 -70.7938 170.4253 51.2744 -176.5529 64.5711 -57.7069 4.0331 -179.0619 177.1481 -5.9469 173.8147 54.008 -66.404 0.702 -119.1047 120.4832 -155.0109 27.9413 86.3763 -90.6715 -30.1708 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 372 A 360 A 360 570 372 60 60 1156.5500142576 24 24 24 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0273450213 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 3.360381 0.000000 2.129870 1.947387 0.000000 3.007206 3.056552 1.609410 0.000000 2.997331 3.060118 1.609756 2.385421 0.000000 3.998456 6.352230 4.457400 3.740444 4.396261 0.000000 3.137709 5.459494 3.927568 3.238219 4.678132 2.264693 0.000000 1.849640 4.811320 3.053317 3.262809 3.215578 2.379647 2.460863 0.000000 2.900785 5.460269 3.656293 3.140647 3.956985 1.235808 1.339138 1.526359 0.000000 3.760392 3.467226 2.673091 1.451142 3.785025 4.419921 3.307573 4.202551 3.752303 0.000000 3.572391 3.581966 2.672673 3.800600 1.451532 5.397132 5.808604 3.899153 4.975111 5.156814 0.000000 4.549022 6.476061 5.037258 3.984869 5.774091 2.796167 1.456274 3.831918 2.446641 3.666411 7.022000 0.000000 2.376231 5.626096 4.004394 4.335362 4.138216 2.856178 2.958124 1.093572 2.136514 5.189229 4.570831 4.290872 0.000000 2.439014 4.893893 3.051247 3.329945 2.650450 2.516382 3.296865 1.088903 2.131564 4.531993 3.199139 4.542887 1.764740 0.000000 2.640581 4.921752 3.639200 3.225752 4.671148 3.152244 1.009863 2.590359 2.028442 3.155715 5.735284 2.134799 3.040404 3.553027 0.000000 4.449853 3.224214 3.018211 2.090509 4.127637 5.454354 4.384557 5.125692 4.809805 1.090828 5.420614 4.693458 6.126534 5.370948 4.149412 0.000000 4.482606 4.519994 3.534616 2.032525 4.384056 4.150027 3.238829 4.528051 3.725820 1.087641 5.819713 3.191727 5.499506 4.832389 3.366784 1.787067 0.000000 3.399294 3.551781 2.897911 2.107083 4.262673 4.530973 2.910565 4.055279 3.645427 1.091646 5.533405 3.354736 4.907969 4.624034 2.479329 1.788734 1.784929 0.000000 4.416765 4.574891 3.539578 4.381183 2.032695 5.515286 6.318273 4.351478 5.329858 5.800042 1.088139 7.458276 4.982071 3.448806 6.396328 6.092222 6.321323 6.286769 0.000000 4.137993 3.246719 2.976122 4.229234 2.095874 6.361488 6.560774 4.804244 5.862692 5.453794 1.091418 7.755688 5.485975 4.214393 6.378142 5.510796 6.219718 5.842985 1.787292 0.000000 3.122788 3.868263 2.933730 4.216153 2.102260 5.345972 5.664200 3.506037 4.815418 5.527688 1.092423 6.994198 3.961290 2.905972 5.519417 5.909301 6.226476 5.709051 1.785665 1.792214 0.000000 4.882666 6.542752 5.367950 4.349643 6.340829 3.846512 2.077280 4.531842 3.317044 3.690540 7.605491 1.089301 4.969960 5.339152 2.293543 4.606841 3.276431 3.165378 8.148511 8.240170 7.571133 0.000000 4.952933 6.473833 5.001013 3.693269 5.590459 2.774255 2.106541 4.176956 2.736418 3.364481 6.928055 1.092683 4.814922 4.673519 2.851217 4.336371 2.629058 3.374253 7.273254 7.644420 7.063663 1.778653 0.000000 5.220633 7.455506 5.929010 4.943268 6.529167 2.885096 2.110084 4.237722 2.818899 4.741450 7.702859 1.092912 4.477126 4.936045 2.861033 5.776170 4.226617 4.432122 8.060506 8.516355 7.600013 1.777128 1.773129 0.000000 C5H12NO3PS2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 217.1621609999999 AuxInfo=1/0/N:8;9;10;11;12;7;4;5;6;3;1;2;13;14;15;16;17;18;19;20;21;22;23;24/rA:24nS0S0P0O0O0O0N0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1914,-.6625,1.5076;-2.7524,1.2792,.5259;-1.2493,.2207,-.1164;-.1431,.9485,-1.0313;-1.5436,-.979,-1.1486;2.8382,-1.3104,-1.02;2.6229,.3243,.5325;1.0974,-1.6062,.5752;2.2533,-.8259,-.0452;.3038,2.3009,-.7538;-2.5093,-2.0201,-.8475;3.7009,1.146,0;1.5125,-2.3063,1.3056;.6219,-2.1875,-.2133;2.0715,.6823,1.299;-.492,3.0092,-.9883;1.1576,2.4643,-1.4074;.6065,2.4091,.2895;-2.4536,-2.7168,-1.6815;-3.5123,-1.5954,-.7782;-2.2486,-2.5304,.0825;3.7417,2.0741,.5688;3.5251,1.3773,-1.0533;4.662,.6326,.0856; 0.9748957 0.4489479 0.3883686 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 360 RedAO= T EigKep= 1.67D-05 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 369 369 369 369 369 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -1616.25514209138 -1616.25514209 1 1.612670831969e+03 -6.138404486104e+03 1.752954152442e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415293661 LenY= 1415154836 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 24. Will process 25 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 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. 7405 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 870000000 NMat= 72 IRICut= 180 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 2.40D-14 1.33D-09 XBig12= 1.42D+02 3.87D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 2.40D-14 1.33D-09 XBig12= 2.49D+01 6.29D-01. 72 vectors produced by pass 2 Test12= 2.40D-14 1.33D-09 XBig12= 3.27D-01 7.85D-02. 72 vectors produced by pass 3 Test12= 2.40D-14 1.33D-09 XBig12= 2.56D-03 7.33D-03. 72 vectors produced by pass 4 Test12= 2.40D-14 1.33D-09 XBig12= 1.36D-05 3.62D-04. 61 vectors produced by pass 5 Test12= 2.40D-14 1.33D-09 XBig12= 2.78D-08 1.17D-05. 20 vectors produced by pass 6 Test12= 2.40D-14 1.33D-09 XBig12= 3.80D-11 6.72D-07. 3 vectors produced by pass 7 Test12= 2.40D-14 1.33D-09 XBig12= 5.88D-14 3.45D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 444 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 188.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 211.177 -15.446 191.889 -7.991 7.436 163.712 226.357 -29.793 210.925 -13.671 14.231 197.370 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT12252.800S 2024-09-17T11:30:48.000 -88.87306 -88.82144 -77.20076 -19.17099 -19.17054 -19.10330 -14.34794 -10.28748 -10.22929 -10.22911 -10.22045 -10.19953 -7.95952 -7.90930 -6.68318 -5.92310 -5.91953 -5.91365 -5.87368 -5.86603 -5.86578 -4.84514 -4.84498 -4.84332 -1.09329 -1.05200 -1.04988 -0.93482 -0.81754 -0.77062 -0.72407 -0.71549 -0.69909 -0.67388 -0.59449 -0.57700 -0.52717 -0.52241 -0.50317 -0.49145 -0.47382 -0.47008 -0.46237 -0.44780 -0.44744 -0.43650 -0.41920 -0.40102 -0.39817 -0.38260 -0.37310 -0.36727 -0.35013 -0.32759 -0.31438 -0.29419 -0.27431 -0.27060 -0.25915 -0.25506 -0.02574 -0.01094 0.00259 0.00329 0.00817 0.01453 0.01868 0.02473 0.03402 0.03769 0.04510 0.04677 0.05142 0.05995 0.06472 0.06860 0.07088 0.07761 0.08141 0.08601 0.09133 0.09268 0.09496 0.10296 0.10440 0.11099 0.11397 0.11877 0.12090 0.12980 0.13611 0.14304 0.14409 0.15329 0.15718 0.15969 0.16552 0.17421 0.17676 0.17996 0.18606 0.19833 0.20018 0.20389 0.20868 0.21557 0.21983 0.22514 0.23266 0.23691 0.23851 0.24082 0.25411 0.25898 0.26581 0.27394 0.27748 0.28508 0.28867 0.29202 0.29300 0.30271 0.31125 0.32177 0.32483 0.33026 0.33625 0.33848 0.34626 0.35007 0.35216 0.35761 0.36782 0.37377 0.37946 0.38163 0.39097 0.42067 0.42450 0.44474 0.45123 0.46401 0.47115 0.48032 0.48931 0.51425 0.52571 0.53146 0.54638 0.55572 0.56676 0.57533 0.59280 0.60408 0.61248 0.62298 0.63161 0.64039 0.64776 0.65571 0.66410 0.66784 0.68949 0.69385 0.69999 0.71475 0.71979 0.73076 0.73755 0.74366 0.75432 0.76295 0.78482 0.80597 0.83180 0.83309 0.84005 0.85594 0.86521 0.86833 0.88008 0.89536 0.91002 0.92344 0.92688 0.94146 0.95279 0.97558 0.99987 1.00647 1.04118 1.05036 1.06140 1.07141 1.09477 1.10768 1.11633 1.12794 1.15803 1.17708 1.19376 1.19977 1.20942 1.23352 1.26055 1.26603 1.28252 1.30939 1.31741 1.34477 1.38791 1.39335 1.42413 1.44051 1.44740 1.46128 1.48042 1.52772 1.53708 1.54103 1.55145 1.55626 1.57023 1.57966 1.58547 1.59324 1.62673 1.63003 1.64812 1.65397 1.66596 1.67168 1.68107 1.69159 1.69598 1.70234 1.71579 1.71725 1.74788 1.75717 1.76062 1.77829 1.79471 1.81206 1.83035 1.86663 1.87645 1.89512 1.90892 1.93117 1.95380 1.95959 1.98562 2.00783 2.04558 2.06023 2.07883 2.10866 2.11939 2.13483 2.15381 2.16676 2.18373 2.22460 2.23900 2.29317 2.35985 2.43896 2.44468 2.44856 2.48226 2.48997 2.49473 2.50389 2.51028 2.52131 2.53262 2.54936 2.56203 2.58019 2.59327 2.59623 2.62443 2.64158 2.65062 2.70600 2.72003 2.77946 2.79343 2.81702 2.83985 2.86616 2.88251 2.89291 2.91054 2.92015 2.93537 2.97525 2.97965 3.00458 3.02018 3.03349 3.06501 3.08135 3.11613 3.16791 3.25711 3.29534 3.33935 3.38623 3.39933 3.58844 3.64529 3.75898 3.76784 3.78223 3.78772 3.80831 3.81412 3.83173 3.89836 3.98011 3.99702 4.02709 4.12107 4.83521 4.93984 5.02818 5.06234 5.07338 5.07715 5.13488 5.22552 5.42535 5.49148 5.75576 7.14176 7.91420 7.95780 13.90276 13.95986 13.99498 17.34044 17.34896 17.35736 17.41903 17.45179 17.49810 23.82640 23.86897 23.90741 23.92375 23.93568 35.59875 49.87028 49.89365 50.00410 163.26426 189.10048 189.15067 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 S S P O O O N C C C C C H H H H H H H H H H H H 0.303926 -0.172732 -0.227324 -0.111063 -0.127338 -0.454309 -0.173880 -0.494644 0.017326 -0.423929 -0.373383 -0.295715 0.261964 0.271940 0.301481 0.209200 0.194928 0.188862 0.194360 0.199490 0.193036 0.167530 0.174920 0.175353 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 S S P O O O N C C C C C 0.303926 -0.172732 -0.227324 -0.111063 -0.127338 -0.454309 0.127601 0.039259 0.017326 0.169062 0.213503 0.222088 0.00000 6.42693055e-01 3.80981976e-01 1.07805199e+00 2.11176606e+02 -1.54455249e+01 1.91889105e+02 -7.99117375e+00 7.43625446e+00 1.63712404e+02 -5.8561 -0.0014 -0.0010 0.0018 17.5591 23.2708 34.7784 48.0874 68.4857 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 32.4284 47.6258 68.4531 85.6978 114.3882 119.4682 129.1259 144.9950 154.1160 167.2571 185.9040 198.7916 202.8705 241.0050 257.0565 301.4534 349.1096 380.7727 407.9487 421.8251 456.4802 488.1543 584.3191 617.0823 658.7560 737.4473 769.1863 789.5786 885.4620 916.8780 997.7438 1059.9516 1084.7976 1150.5979 1170.5349 1174.3371 1189.4889 1191.6004 1197.4690 1208.8854 1291.1715 1297.3798 1425.8798 1453.5349 1474.1210 1474.4918 1476.4602 1481.8904 1484.7225 1486.3579 1495.1463 1499.6167 1564.5829 1661.2918 3037.9871 3042.4915 3049.5962 3074.9133 3094.4448 3122.4416 3129.3371 3139.8616 3140.5702 3158.0476 3161.4192 3603.8983 4.6386 7.4446 4.0674 2.6283 1.7868 1.1775 1.4973 3.7251 3.4175 2.7898 2.4707 5.1551 1.6231 3.7189 6.5875 5.5127 6.6666 5.2750 6.5000 11.9503 13.4926 1.3499 2.3626 17.2581 3.4888 4.8692 8.8525 10.2500 2.6048 2.4565 10.9373 10.7789 4.5869 1.2943 1.2524 1.2535 1.5398 1.3105 1.3139 1.1900 1.5335 1.5098 1.0799 1.2050 1.0384 1.1028 1.0916 1.0610 1.0475 1.0501 1.0750 1.0622 2.0848 7.6903 1.0346 1.0305 1.0298 1.0621 1.1051 1.1084 1.1085 1.1027 1.1031 1.1059 1.1064 1.0787 0.0029 0.0099 0.0112 0.0114 0.0138 0.0099 0.0147 0.0461 0.0478 0.0460 0.0503 0.1200 0.0394 0.1273 0.2565 0.2952 0.4787 0.4506 0.6373 1.2528 1.6565 0.1895 0.4753 3.8719 0.8920 1.5602 3.0859 3.7650 1.2033 1.2167 6.4150 7.1351 3.1803 1.0096 1.0110 1.0185 1.2836 1.0963 1.1100 1.0246 1.5062 1.4973 1.2936 1.5000 1.3294 1.4126 1.4020 1.3728 1.3605 1.3669 1.4159 1.4074 3.0068 12.5051 5.6261 5.6203 5.6430 5.9169 6.2347 6.3671 6.3957 6.4051 6.4104 6.4984 6.5149 8.2545 1.7516 17.9679 9.4976 3.0454 4.3160 0.6254 2.2285 11.1704 1.5759 4.4239 12.9892 15.8441 4.5985 18.2183 0.6665 22.6037 48.7521 15.8467 2.7294 8.9967 83.8585 157.8419 25.8216 325.1753 7.0138 31.7729 82.1506 408.6663 10.3757 14.0423 807.5625 33.7595 1.5764 0.3430 0.8564 3.2841 0.5646 20.4928 13.8015 8.6948 36.9880 65.6149 36.1127 47.6735 24.8192 2.6944 9.1046 11.8048 15.5525 22.9595 3.7227 32.7587 355.8878 656.8511 43.5317 39.5519 32.3913 1.9475 31.0371 17.5791 21.9898 4.3857 16.1209 8.8860 10.4551 110.6036 0.01 -0.06 -0.06 0.07 0.07 0.04 -0.03 -0.03 -0.02 -0.03 -0.11 -0.08 -0.16 -0.03 0.02 0.11 0.13 -0.00 0.00 0.03 0.09 0.02 0.01 -0.12 0.05 0.06 -0.01 0.03 -0.11 -0.16 -0.16 0.00 0.12 0.04 0.07 0.22 -0.00 -0.07 -0.19 0.03 0.10 -0.20 -0.03 -0.03 0.09 0.07 -0.10 -0.26 0.07 -0.21 -0.12 -0.03 -0.05 -0.15 -0.33 0.04 0.07 -0.13 0.05 0.30 -0.04 -0.06 0.05 -0.02 0.04 0.26 0.14 0.11 0.21 0.04 0.08 0.29 0.03 0.02 -0.07 -0.05 -0.03 0.10 -0.05 0.04 -0.01 -0.12 0.11 -0.04 -0.06 0.06 -0.03 0.36 -0.27 0.27 -0.04 0.03 -0.11 -0.01 -0.01 -0.10 0.12 -0.09 0.04 -0.15 0.11 -0.02 -0.01 0.02 -0.02 0.05 -0.04 -0.03 -0.12 -0.13 -0.16 -0.02 0.12 -0.19 -0.21 0.15 -0.29 -0.19 0.09 0.07 -0.21 0.17 -0.09 -0.06 0.08 -0.04 -0.04 0.06 -0.05 -0.02 -0.01 0.06 0.06 -0.01 -0.05 -0.05 0.04 -0.14 0.23 -0.17 -0.09 0.03 -0.03 0.21 0.03 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14.559865 tanol ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6336 0.9684 2.7401 3.3339 -101.7919 -83.2291 -101.4808 22.4594 14.1385 -5.2480 -6.2913 12.2715 -5.9802 22.4594 14.1385 -5.2480 15.9560 -4.2602 -5.2565 -0.9286 9.3705 12.9051 3.5833 2.6296 -5.1203 -18.2471 -2598.4609 -973.0707 -553.0196 221.1849 114.5190 85.3910 -15.3839 31.4651 -4.5754 -588.2862 -547.6180 -251.4385 -20.9999 48.4468 29.8627 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1616.2551421 2.86E-9 6.956E-6 0.1837586 0.199847 -1616.0552951 -1616.0543509 -1616.1159388 -3.9080524,-2.0638004,5.9718529,11.7783208,3.1207668,-17.0563144 C01 [X(C5H12N1O3P1S2)] 0.8618228 0.9875557 0.0489163 -0.8897894 0.0637611 0.0523884 0.1105813 -0.2781497 0.044993 0.0246789 0.0627896 -0.3558394 -1.2303677 0.4877955 0.2608519 0.4598116 -0.8651806 -0.1531178 0.1911741 -0.1361788 -0.5992992 3.2528478 -0.5730468 -0.4106662 -0.3285917 2.6298888 0.0361931 -0.0318702 0.0066065 2.3759756 -0.9109219 0.1026767 0.1859051 0.0555578 -1.0193024 0.2603454 -0.048029 0.4209503 -2.1280467 -0.9941984 -0.1264862 0.2095462 -0.3684328 -1.8972066 0.5855255 0.1611801 0.4656495 -1.1870117 -0.6501085 0.254078 0.1301503 0.2092839 -1.6937624 -0.1720758 0.4110322 -0.7317501 -1.037748 -0.5839013 -0.1724513 0.1300247 -0.0992157 -1.3566212 0.2990241 0.1980935 0.3196616 -0.8516339 0.0627675 -0.1149446 -0.1995755 -0.3289215 0.1943525 0.2204278 -0.1449357 0.092209 -0.1477617 0.432543 -0.0964177 -0.2214588 0.0468187 2.3838841 -0.1958488 -0.623012 0.3536238 1.330476 0.3134195 -0.0131738 0.0169566 -0.0167954 0.678616 -0.6427418 0.006925 -0.3278161 0.7342878 0.3567478 0.1149832 -0.1348365 0.0703918 0.4881328 -0.2767709 -0.2179501 -0.5776946 0.8937332 0.3374371 0.0399799 -0.098403 0.0330716 0.2505835 -0.0674045 -0.1325877 -0.1239332 0.638595 -0.0270431 0.0421978 0.0032998 0.1033961 0.089071 -0.0329456 0.0853283 -0.0408589 0.0391487 0.0689485 -0.0166433 0.0819794 0.0252344 -0.010533 -0.0280035 0.0805224 -0.0543202 0.0569285 0.4164508 0.051266 -0.0084223 0.0321407 0.2711854 0.0305007 -0.0402059 0.0467614 0.232546 -0.0886833 0.0836167 -0.0382325 0.0270284 0.0388188 0.1089596 0.0297803 0.0281537 0.0646791 0.1124709 0.0138933 0.0694474 0.0401657 0.0406298 -0.0273522 0.0494672 0.0040339 -0.0788531 0.0152023 -0.1047483 -0.0488543 -0.0738924 -0.015577 0.0628729 -0.0867302 -0.0573967 0.0271073 0.1206343 -0.0128658 0.0191156 -0.0269534 -0.0939113 0.0274242 0.0214596 -0.0062418 0.0472814 -0.0544508 0.0281123 0.0863947 0.0917025 0.0656802 -0.0180588 0.0444449 0.0800457 0.0086272 -0.0352556 -0.041212 -0.1044367 -0.0598386 0.0814856 -0.0406155 -0.0303376 0.0652128 -0.024383 0.1169952 0.0282468 0.0128628 0.0025738 -0.1088675 0.0672064 0.0320184 0.007689 0.0400696 -0.0188191 -0.0749407 -0.0916519 -0.094801 0.0484911 -0.0717795 -0.0130556 0.0370106 -0.064818 -0.1229256 0.0363233 0.0976148 0.0896841 0.0782922 -0.0167579 0.0326091 0.065793 -0.0140607 200.1023931|-22.0639093|187.561315|-18.1278766|-0.7494498|179.1144073 0.000002672 -0.000002426 0.000001545 -0.000016389 0.000007873 -0.000008350 0.000000292 0.000005016 0.000006928 0.000002182 0.000001413 -0.000028003 -0.000003015 -0.000012275 0.000008278 0.000007241 -0.000008617 0.000004690 0.000010499 0.000005762 0.000012099 -0.000009777 0.000008300 0.000010120 0.000001844 0.000005784 0.000006852 0.000003578 -0.000011143 -0.000005931 -0.000001900 -0.000001531 -0.000009499 0.000002728 0.000001170 -0.000007769 -0.000001167 0.000010698 0.000004443 -0.000001217 0.000002311 0.000004479 -0.000006554 0.000001548 0.000004277 -0.000000302 -0.000006702 -0.000007674 0.000004601 -0.000007321 -0.000005142 0.000000259 -0.000002786 -0.000003537 -0.000001227 0.000000320 -0.000001828 -0.000006808 0.000002018 -0.000004914 -0.000004690 0.000006118 0.000000487 0.000003737 -0.000000360 0.000004195 0.000006812 -0.000004857 0.000004799 0.000006601 -0.000000314 0.000009453 217.1621609999999 AuxInfo=1/0/N:8;9;10;11;12;7;4;5;6;3;1;2;13;14;15;16;17;18;19;20;21;22;23;24/rA:24nS0S0P0O0O0O0N0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.7437,.5731,1.4089;-2.5021,1.4252,1.2319;-1.1718,.1657,.5714;-.9532,.0556,-1.0193;-1.4242,-1.4069,.8054;2.3191,-1.6961,-1.4818;2.2272,.5632,-1.3559;1.7273,-.7902,.6376;2.0983,-.6648,-.8377;-.9712,1.2291,-1.8728;-1.6857,-1.9455,2.1277;2.5586,.7807,-2.7572;2.6526,-.8292,1.2191;1.2056,-1.7362,.7745;1.9877,1.3599,-.7834;-1.9874,1.6189,-1.945;-.6301,.8849,-2.8466;-.2993,2.0016,-1.494;-1.7528,-3.0233,1.9933;-2.6287,-1.5549,2.5142;-.8676,-1.7053,2.8106;2.4992,1.8483,-2.9652;1.8587,.2486,-3.406;3.5698,.4299,-2.9782; Gaussian 16 17-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 66 C1[X(C5H12NO3PS2)] 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 0 217.1621609999999 AuxInfo=1/0/N:8;9;10;11;12;7;4;5;6;3;1;2;13;14;15;16;17;18;19;20;21;22;23;24/rA:24nS0S0P0O0O0O0N0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.7437,.5731,1.4089;-2.5021,1.4252,1.2319;-1.1718,.1657,.5714;-.9532,.0556,-1.0193;-1.4242,-1.4069,.8054;2.3191,-1.6961,-1.4818;2.2272,.5632,-1.3559;1.7273,-.7902,.6376;2.0983,-.6648,-.8377;-.9712,1.2291,-1.8728;-1.6857,-1.9455,2.1277;2.5586,.7807,-2.7572;2.6526,-.8292,1.2191;1.2056,-1.7362,.7745;1.9877,1.3599,-.7834;-1.9874,1.6189,-1.945;-.6301,.8849,-2.8466;-.2993,2.0016,-1.494;-1.7528,-3.0233,1.9933;-2.6287,-1.5549,2.5142;-.8676,-1.7053,2.8106;2.4992,1.8483,-2.9652;1.8587,.2486,-3.406;3.5698,.4299,-2.9782; 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 Dimethoate CONF59 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 32 32 31 16 16 16 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 1 0 0 0 2 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 372 A 360 A 360 570 372 60 60 1156.5500142576 24 24 24 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0273450213 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 3.360381 0.000000 2.129870 1.947387 0.000000 3.007206 3.056552 1.609410 0.000000 2.997331 3.060118 1.609756 2.385421 0.000000 3.998456 6.352230 4.457400 3.740444 4.396261 0.000000 3.137709 5.459494 3.927568 3.238219 4.678132 2.264693 0.000000 1.849640 4.811320 3.053317 3.262809 3.215578 2.379647 2.460863 0.000000 2.900785 5.460269 3.656293 3.140647 3.956985 1.235808 1.339138 1.526359 0.000000 3.760392 3.467226 2.673091 1.451142 3.785025 4.419921 3.307573 4.202551 3.752303 0.000000 3.572391 3.581966 2.672673 3.800600 1.451532 5.397132 5.808604 3.899153 4.975111 5.156814 0.000000 4.549022 6.476061 5.037258 3.984869 5.774091 2.796167 1.456274 3.831918 2.446641 3.666411 7.022000 0.000000 2.376231 5.626096 4.004394 4.335362 4.138216 2.856178 2.958124 1.093572 2.136514 5.189229 4.570831 4.290872 0.000000 2.439014 4.893893 3.051247 3.329945 2.650450 2.516382 3.296865 1.088903 2.131564 4.531993 3.199139 4.542887 1.764740 0.000000 2.640581 4.921752 3.639200 3.225752 4.671148 3.152244 1.009863 2.590359 2.028442 3.155715 5.735284 2.134799 3.040404 3.553027 0.000000 4.449853 3.224214 3.018211 2.090509 4.127637 5.454354 4.384557 5.125692 4.809805 1.090828 5.420614 4.693458 6.126534 5.370948 4.149412 0.000000 4.482606 4.519994 3.534616 2.032525 4.384056 4.150027 3.238829 4.528051 3.725820 1.087641 5.819713 3.191727 5.499506 4.832389 3.366784 1.787067 0.000000 3.399294 3.551781 2.897911 2.107083 4.262673 4.530973 2.910565 4.055279 3.645427 1.091646 5.533405 3.354736 4.907969 4.624034 2.479329 1.788734 1.784929 0.000000 4.416765 4.574891 3.539578 4.381183 2.032695 5.515286 6.318273 4.351478 5.329858 5.800042 1.088139 7.458276 4.982071 3.448806 6.396328 6.092222 6.321323 6.286769 0.000000 4.137993 3.246719 2.976122 4.229234 2.095874 6.361488 6.560774 4.804244 5.862692 5.453794 1.091418 7.755688 5.485975 4.214393 6.378142 5.510796 6.219718 5.842985 1.787292 0.000000 3.122788 3.868263 2.933730 4.216153 2.102260 5.345972 5.664200 3.506037 4.815418 5.527688 1.092423 6.994198 3.961290 2.905972 5.519417 5.909301 6.226476 5.709051 1.785665 1.792214 0.000000 4.882666 6.542752 5.367950 4.349643 6.340829 3.846512 2.077280 4.531842 3.317044 3.690540 7.605491 1.089301 4.969960 5.339152 2.293543 4.606841 3.276431 3.165378 8.148511 8.240170 7.571133 0.000000 4.952933 6.473833 5.001013 3.693269 5.590459 2.774255 2.106541 4.176956 2.736418 3.364481 6.928055 1.092683 4.814922 4.673519 2.851217 4.336371 2.629058 3.374253 7.273254 7.644420 7.063663 1.778653 0.000000 5.220633 7.455506 5.929010 4.943268 6.529167 2.885096 2.110084 4.237722 2.818899 4.741450 7.702859 1.092912 4.477126 4.936045 2.861033 5.776170 4.226617 4.432122 8.060506 8.516355 7.600013 1.777128 1.773129 0.000000 C5H12NO3PS2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 217.1621609999999 AuxInfo=1/0/N:8;9;10;11;12;7;4;5;6;3;1;2;13;14;15;16;17;18;19;20;21;22;23;24/rA:24nS0S0P0O0O0O0N0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1914,-.6625,1.5076;-2.7524,1.2792,.5259;-1.2493,.2207,-.1164;-.1431,.9485,-1.0313;-1.5436,-.979,-1.1486;2.8382,-1.3104,-1.02;2.6229,.3243,.5325;1.0974,-1.6062,.5752;2.2533,-.8259,-.0452;.3038,2.3009,-.7538;-2.5093,-2.0201,-.8475;3.7009,1.146,0;1.5125,-2.3063,1.3056;.6219,-2.1875,-.2133;2.0715,.6823,1.299;-.492,3.0092,-.9883;1.1576,2.4643,-1.4074;.6065,2.4091,.2895;-2.4536,-2.7168,-1.6815;-3.5123,-1.5954,-.7782;-2.2486,-2.5304,.0825;3.7417,2.0741,.5688;3.5251,1.3773,-1.0533;4.662,.6326,.0856; 0.9748957 0.4489479 0.3883686 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 360 RedAO= T EigKep= 1.67D-05 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 370 369 369 370 370 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -1616.25514209146 -1616.25514209 1 1.612670833265e+03 -6.138404486129e+03 1.752954151170e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415293661 LenY= 1415154836 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT214S 2024-09-17T11:31:18.000 -88.87306 -88.82144 -77.20076 -19.17099 -19.17054 -19.10330 -14.34794 -10.28748 -10.22929 -10.22911 -10.22045 -10.19953 -7.95952 -7.90930 -6.68318 -5.92310 -5.91953 -5.91365 -5.87368 -5.86603 -5.86578 -4.84514 -4.84498 -4.84332 -1.09329 -1.05200 -1.04988 -0.93482 -0.81754 -0.77062 -0.72407 -0.71549 -0.69909 -0.67388 -0.59449 -0.57700 -0.52717 -0.52241 -0.50317 -0.49145 -0.47382 -0.47008 -0.46237 -0.44780 -0.44744 -0.43650 -0.41920 -0.40102 -0.39817 -0.38260 -0.37310 -0.36727 -0.35013 -0.32759 -0.31438 -0.29419 -0.27431 -0.27060 -0.25915 -0.25506 -0.02574 -0.01094 0.00259 0.00329 0.00817 0.01453 0.01868 0.02473 0.03402 0.03769 0.04510 0.04677 0.05142 0.05995 0.06472 0.06860 0.07088 0.07761 0.08141 0.08601 0.09133 0.09268 0.09496 0.10296 0.10440 0.11099 0.11397 0.11877 0.12090 0.12980 0.13611 0.14304 0.14409 0.15329 0.15718 0.15969 0.16552 0.17421 0.17676 0.17996 0.18606 0.19833 0.20018 0.20389 0.20868 0.21557 0.21983 0.22514 0.23266 0.23691 0.23851 0.24082 0.25411 0.25898 0.26581 0.27394 0.27748 0.28508 0.28867 0.29202 0.29300 0.30271 0.31125 0.32177 0.32483 0.33026 0.33625 0.33848 0.34626 0.35007 0.35216 0.35761 0.36782 0.37377 0.37946 0.38163 0.39097 0.42067 0.42450 0.44474 0.45123 0.46401 0.47115 0.48032 0.48931 0.51425 0.52571 0.53146 0.54638 0.55572 0.56676 0.57533 0.59280 0.60408 0.61248 0.62298 0.63161 0.64039 0.64776 0.65571 0.66410 0.66784 0.68949 0.69385 0.69999 0.71475 0.71979 0.73076 0.73755 0.74366 0.75432 0.76295 0.78482 0.80597 0.83180 0.83309 0.84005 0.85594 0.86521 0.86833 0.88008 0.89536 0.91002 0.92344 0.92688 0.94146 0.95279 0.97558 0.99987 1.00647 1.04118 1.05036 1.06140 1.07141 1.09477 1.10768 1.11633 1.12794 1.15803 1.17708 1.19376 1.19977 1.20942 1.23352 1.26055 1.26603 1.28252 1.30939 1.31741 1.34477 1.38791 1.39335 1.42413 1.44051 1.44740 1.46128 1.48042 1.52772 1.53708 1.54103 1.55145 1.55626 1.57023 1.57966 1.58547 1.59324 1.62673 1.63003 1.64812 1.65397 1.66596 1.67168 1.68107 1.69159 1.69598 1.70234 1.71579 1.71725 1.74788 1.75717 1.76062 1.77829 1.79471 1.81206 1.83035 1.86663 1.87645 1.89512 1.90892 1.93117 1.95380 1.95959 1.98562 2.00783 2.04558 2.06023 2.07883 2.10866 2.11939 2.13483 2.15381 2.16676 2.18373 2.22460 2.23900 2.29317 2.35985 2.43896 2.44468 2.44856 2.48226 2.48997 2.49473 2.50389 2.51028 2.52131 2.53262 2.54936 2.56203 2.58019 2.59327 2.59623 2.62443 2.64158 2.65062 2.70600 2.72003 2.77946 2.79343 2.81702 2.83985 2.86616 2.88251 2.89291 2.91054 2.92015 2.93537 2.97525 2.97965 3.00458 3.02018 3.03349 3.06501 3.08135 3.11613 3.16791 3.25711 3.29534 3.33935 3.38623 3.39933 3.58844 3.64529 3.75898 3.76784 3.78223 3.78772 3.80831 3.81412 3.83173 3.89836 3.98011 3.99702 4.02709 4.12107 4.83521 4.93984 5.02818 5.06234 5.07338 5.07715 5.13488 5.22552 5.42535 5.49148 5.75576 7.14176 7.91421 7.95780 13.90276 13.95986 13.99498 17.34044 17.34896 17.35736 17.41903 17.45179 17.49810 23.82640 23.86897 23.90741 23.92375 23.93568 35.59875 49.87028 49.89365 50.00410 163.26426 189.10048 189.15067 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 S S P O O O N C C C C C H H H H H H H H H H H H 0.303927 -0.172731 -0.227324 -0.111063 -0.127338 -0.454309 -0.173880 -0.494644 0.017326 -0.423929 -0.373382 -0.295715 0.261964 0.271940 0.301481 0.209200 0.194928 0.188862 0.194360 0.199490 0.193036 0.167530 0.174920 0.175353 -0.00000 1.6336 0.9684 2.7401 3.3339 -101.7919 -83.2291 -101.4808 22.4594 14.1385 -5.2480 -6.2913 12.2715 -5.9802 22.4594 14.1385 -5.2480 15.9560 -4.2602 -5.2565 -0.9286 9.3705 12.9051 3.5833 2.6296 -5.1203 -18.2471 -2598.4609 -973.0706 -553.0196 221.1848 114.5190 85.3910 -15.3840 31.4651 -4.5754 -588.2862 -547.6180 -251.4385 -20.9999 48.4468 29.8627 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON32 ALCAMI 2024-09-17T00:00:00.000 0 Wavefunction Dimethoate CONF59 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1616.2551421 RMSD=3.320e-09 Dipole=0.8618232,0.9875571,0.0489177 Quadrupole=-3.908052,-2.0638019,5.9718539,11.7783233,3.1207672,-17.0563158 PG=C01 [X(C5H12N1O3P1S2)] 0 0.7436539378 0.5731190961 1.4089097968 0 -2.5020914537 1.425162123 1.231936957 0 -1.1717946236 0.1656574003 0.5714272592 0 -0.9532336203 0.0556349632 -1.0192732953 0 -1.4241559169 -1.406880181 0.8054229136 0 2.3191275632 -1.6961246459 -1.4817756869 0 2.2271939314 0.5631984427 -1.3559094197 0 1.7272784479 -0.7902411295 0.6376129889 0 2.0982571547 -0.6648402198 -0.8376564165 0 -0.971158571 1.2290778227 -1.872809842 0 -1.6856899791 -1.9455341946 2.127692479 0 2.5586236192 0.7806682115 -2.7571925342 0 2.6525975353 -0.829162422 1.2191367024 0 1.2055746206 -1.7361848329 0.774454559 0 1.987657463 1.3598569739 -0.7833875036 0 -1.9874044501 1.6188652637 -1.9450319208 0 -0.6301476286 0.8849225789 -2.8465814792 0 -0.2993207073 2.0016168662 -1.4939849872 0 -1.7528051127 -3.0232597196 1.9933437946 0 -2.6286933067 -1.5549400714 2.5141811449 0 -0.8675642565 -1.7052793566 2.8105809524 0 2.4992101445 1.8482819919 -2.9651514411 0 1.8586538651 0.2486009372 -3.405963469 0 3.5698435338 0.4299179612 -2.9782479359 Gaussian 16 17-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 66 C1[X(C5H12NO3PS2)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=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 0 217.1621609999999 AuxInfo=1/0/N:8;9;10;11;12;7;4;5;6;3;1;2;13;14;15;16;17;18;19;20;21;22;23;24/rA:24nS0S0P0O0O0O0N0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.7437,.5731,1.4089;-2.5021,1.4252,1.2319;-1.1718,.1657,.5714;-.9532,.0556,-1.0193;-1.4242,-1.4069,.8054;2.3191,-1.6961,-1.4818;2.2272,.5632,-1.3559;1.7273,-.7902,.6376;2.0983,-.6648,-.8377;-.9712,1.2291,-1.8728;-1.6857,-1.9455,2.1277;2.5586,.7807,-2.7572;2.6526,-.8292,1.2191;1.2056,-1.7362,.7745;1.9877,1.3599,-.7834;-1.9874,1.6189,-1.945;-.6301,.8849,-2.8466;-.2993,2.0016,-1.494;-1.7528,-3.0233,1.9933;-2.6287,-1.5549,2.5142;-.8676,-1.7053,2.8106;2.4992,1.8483,-2.9652;1.8587,.2486,-3.406;3.5698,.4299,-2.9782; 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 Dimethoate CONF59 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 32 32 31 16 16 16 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 1 0 0 0 2 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 372 A 360 A 360 570 372 60 60 1156.5500142576 24 24 24 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0273450213 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 3.360381 0.000000 2.129870 1.947387 0.000000 3.007206 3.056552 1.609410 0.000000 2.997331 3.060118 1.609756 2.385421 0.000000 3.998456 6.352230 4.457400 3.740444 4.396261 0.000000 3.137709 5.459494 3.927568 3.238219 4.678132 2.264693 0.000000 1.849640 4.811320 3.053317 3.262809 3.215578 2.379647 2.460863 0.000000 2.900785 5.460269 3.656293 3.140647 3.956985 1.235808 1.339138 1.526359 0.000000 3.760392 3.467226 2.673091 1.451142 3.785025 4.419921 3.307573 4.202551 3.752303 0.000000 3.572391 3.581966 2.672673 3.800600 1.451532 5.397132 5.808604 3.899153 4.975111 5.156814 0.000000 4.549022 6.476061 5.037258 3.984869 5.774091 2.796167 1.456274 3.831918 2.446641 3.666411 7.022000 0.000000 2.376231 5.626096 4.004394 4.335362 4.138216 2.856178 2.958124 1.093572 2.136514 5.189229 4.570831 4.290872 0.000000 2.439014 4.893893 3.051247 3.329945 2.650450 2.516382 3.296865 1.088903 2.131564 4.531993 3.199139 4.542887 1.764740 0.000000 2.640581 4.921752 3.639200 3.225752 4.671148 3.152244 1.009863 2.590359 2.028442 3.155715 5.735284 2.134799 3.040404 3.553027 0.000000 4.449853 3.224214 3.018211 2.090509 4.127637 5.454354 4.384557 5.125692 4.809805 1.090828 5.420614 4.693458 6.126534 5.370948 4.149412 0.000000 4.482606 4.519994 3.534616 2.032525 4.384056 4.150027 3.238829 4.528051 3.725820 1.087641 5.819713 3.191727 5.499506 4.832389 3.366784 1.787067 0.000000 3.399294 3.551781 2.897911 2.107083 4.262673 4.530973 2.910565 4.055279 3.645427 1.091646 5.533405 3.354736 4.907969 4.624034 2.479329 1.788734 1.784929 0.000000 4.416765 4.574891 3.539578 4.381183 2.032695 5.515286 6.318273 4.351478 5.329858 5.800042 1.088139 7.458276 4.982071 3.448806 6.396328 6.092222 6.321323 6.286769 0.000000 4.137993 3.246719 2.976122 4.229234 2.095874 6.361488 6.560774 4.804244 5.862692 5.453794 1.091418 7.755688 5.485975 4.214393 6.378142 5.510796 6.219718 5.842985 1.787292 0.000000 3.122788 3.868263 2.933730 4.216153 2.102260 5.345972 5.664200 3.506037 4.815418 5.527688 1.092423 6.994198 3.961290 2.905972 5.519417 5.909301 6.226476 5.709051 1.785665 1.792214 0.000000 4.882666 6.542752 5.367950 4.349643 6.340829 3.846512 2.077280 4.531842 3.317044 3.690540 7.605491 1.089301 4.969960 5.339152 2.293543 4.606841 3.276431 3.165378 8.148511 8.240170 7.571133 0.000000 4.952933 6.473833 5.001013 3.693269 5.590459 2.774255 2.106541 4.176956 2.736418 3.364481 6.928055 1.092683 4.814922 4.673519 2.851217 4.336371 2.629058 3.374253 7.273254 7.644420 7.063663 1.778653 0.000000 5.220633 7.455506 5.929010 4.943268 6.529167 2.885096 2.110084 4.237722 2.818899 4.741450 7.702859 1.092912 4.477126 4.936045 2.861033 5.776170 4.226617 4.432122 8.060506 8.516355 7.600013 1.777128 1.773129 0.000000 C5H12NO3PS2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 217.1621609999999 AuxInfo=1/0/N:8;9;10;11;12;7;4;5;6;3;1;2;13;14;15;16;17;18;19;20;21;22;23;24/rA:24nS0S0P0O0O0O0N0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1914,-.6625,1.5076;-2.7524,1.2792,.5259;-1.2493,.2207,-.1164;-.1431,.9485,-1.0313;-1.5436,-.979,-1.1486;2.8382,-1.3104,-1.02;2.6229,.3243,.5325;1.0974,-1.6062,.5752;2.2533,-.8259,-.0452;.3038,2.3009,-.7538;-2.5093,-2.0201,-.8475;3.7009,1.146,0;1.5125,-2.3063,1.3056;.6219,-2.1875,-.2133;2.0715,.6823,1.299;-.492,3.0092,-.9883;1.1576,2.4643,-1.4074;.6065,2.4091,.2895;-2.4536,-2.7168,-1.6815;-3.5123,-1.5954,-.7782;-2.2486,-2.5304,.0825;3.7417,2.0741,.5688;3.5251,1.3773,-1.0533;4.662,.6326,.0856; 0.9748957 0.4489479 0.3883686 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 360 RedAO= T EigKep= 1.67D-05 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 370 369 369 370 370 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -1616.25514209146 -1616.25514209 1 1.612670833265e+03 -6.138404486128e+03 1.752954151170e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415293661 LenY= 1415154836 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 5.1819 239.26 0.0007 0.000 60 61 0.68602 -1616.06470973 2 Singlet-A 5.3837 230.30 0.0235 0.000 59 61 0.68762 3 Singlet-A 5.5568 223.12 0.0019 0.000 57 62 0.19694 58 62 0.23098 58 63 -0.10068 60 62 0.56280 4 Singlet-A 5.7024 217.42 0.0130 0.000 56 61 -0.13581 56 62 0.11115 57 61 0.30682 57 62 0.10386 58 61 0.51377 60 62 -0.14018 60 63 -0.17956 5 Singlet-A 5.9480 208.45 0.0074 0.000 57 62 0.16976 58 61 -0.21466 58 62 0.21095 59 62 0.38297 59 65 0.24676 60 62 -0.25082 60 65 -0.21956 6 Singlet-A 5.9518 208.31 0.0142 0.000 58 61 0.30427 58 62 -0.16803 59 62 0.40266 59 65 0.17588 60 62 0.21416 60 63 0.20943 60 64 0.18377 7 Singlet-A 6.0225 205.87 0.0114 0.000 57 61 0.38304 58 61 -0.15748 59 62 0.22688 59 63 0.25526 59 64 0.27244 59 65 -0.31806 8 Singlet-A 6.0406 205.25 0.0019 0.000 57 61 0.46413 57 62 -0.15220 58 61 -0.18498 59 62 -0.17241 59 63 -0.19666 59 64 -0.22705 59 65 0.24545 60 62 0.11701 9 Singlet-A 6.1909 200.27 0.1087 0.000 55 61 0.10438 56 61 0.11129 59 62 -0.20489 59 63 0.10762 59 64 -0.15203 59 65 -0.13483 59 66 0.12158 59 67 0.20075 60 63 0.26348 60 64 0.35968 60 65 -0.29569 10 Singlet-A 6.2435 198.58 0.0238 0.000 58 62 0.20896 58 63 0.10496 60 63 0.43648 60 64 -0.40158 60 66 0.16115 60 67 0.15712 PT6138.700S 2024-09-17T11:46:08.000 -88.87306 -88.82144 -77.20076 -19.17099 -19.17054 -19.10330 -14.34794 -10.28748 -10.22929 -10.22911 -10.22045 -10.19953 -7.95952 -7.90930 -6.68318 -5.92310 -5.91953 -5.91365 -5.87368 -5.86603 -5.86578 -4.84514 -4.84498 -4.84332 -1.09329 -1.05200 -1.04988 -0.93482 -0.81754 -0.77062 -0.72407 -0.71549 -0.69909 -0.67388 -0.59449 -0.57700 -0.52717 -0.52241 -0.50317 -0.49145 -0.47382 -0.47008 -0.46237 -0.44780 -0.44744 -0.43650 -0.41920 -0.40102 -0.39817 -0.38260 -0.37310 -0.36727 -0.35013 -0.32759 -0.31438 -0.29419 -0.27431 -0.27060 -0.25915 -0.25506 -0.02574 -0.01094 0.00259 0.00329 0.00817 0.01453 0.01868 0.02473 0.03402 0.03769 0.04510 0.04677 0.05142 0.05995 0.06472 0.06860 0.07088 0.07761 0.08141 0.08601 0.09133 0.09268 0.09496 0.10296 0.10440 0.11099 0.11397 0.11877 0.12090 0.12980 0.13611 0.14304 0.14409 0.15329 0.15718 0.15969 0.16552 0.17421 0.17676 0.17996 0.18606 0.19833 0.20018 0.20389 0.20868 0.21557 0.21983 0.22514 0.23266 0.23691 0.23851 0.24082 0.25411 0.25898 0.26581 0.27394 0.27748 0.28508 0.28867 0.29202 0.29300 0.30271 0.31125 0.32177 0.32483 0.33026 0.33625 0.33848 0.34626 0.35007 0.35216 0.35761 0.36782 0.37377 0.37946 0.38163 0.39097 0.42067 0.42450 0.44474 0.45123 0.46401 0.47115 0.48032 0.48931 0.51425 0.52571 0.53146 0.54638 0.55572 0.56676 0.57533 0.59280 0.60408 0.61248 0.62298 0.63161 0.64039 0.64776 0.65571 0.66410 0.66784 0.68949 0.69385 0.69999 0.71475 0.71979 0.73076 0.73755 0.74366 0.75432 0.76295 0.78482 0.80597 0.83180 0.83309 0.84005 0.85594 0.86521 0.86833 0.88008 0.89536 0.91002 0.92344 0.92688 0.94146 0.95279 0.97558 0.99987 1.00647 1.04118 1.05036 1.06140 1.07141 1.09477 1.10768 1.11633 1.12794 1.15803 1.17708 1.19376 1.19977 1.20942 1.23352 1.26055 1.26603 1.28252 1.30939 1.31741 1.34477 1.38791 1.39335 1.42413 1.44051 1.44740 1.46128 1.48042 1.52772 1.53708 1.54103 1.55145 1.55626 1.57023 1.57966 1.58547 1.59324 1.62673 1.63003 1.64812 1.65397 1.66596 1.67168 1.68107 1.69159 1.69598 1.70234 1.71579 1.71725 1.74788 1.75717 1.76062 1.77829 1.79471 1.81206 1.83035 1.86663 1.87645 1.89512 1.90892 1.93117 1.95380 1.95959 1.98562 2.00783 2.04558 2.06023 2.07883 2.10866 2.11939 2.13483 2.15381 2.16676 2.18373 2.22460 2.23900 2.29317 2.35985 2.43896 2.44468 2.44856 2.48226 2.48997 2.49473 2.50389 2.51028 2.52131 2.53262 2.54936 2.56203 2.58019 2.59327 2.59623 2.62443 2.64158 2.65062 2.70600 2.72003 2.77946 2.79343 2.81702 2.83985 2.86616 2.88251 2.89291 2.91054 2.92015 2.93537 2.97525 2.97965 3.00458 3.02018 3.03349 3.06501 3.08135 3.11613 3.16791 3.25711 3.29534 3.33935 3.38623 3.39933 3.58844 3.64529 3.75898 3.76784 3.78223 3.78772 3.80831 3.81412 3.83173 3.89836 3.98011 3.99702 4.02709 4.12107 4.83521 4.93984 5.02818 5.06234 5.07338 5.07715 5.13488 5.22552 5.42535 5.49148 5.75576 7.14176 7.91421 7.95780 13.90276 13.95986 13.99498 17.34044 17.34896 17.35736 17.41903 17.45179 17.49810 23.82640 23.86897 23.90741 23.92375 23.93568 35.59875 49.87028 49.89365 50.00410 163.26426 189.10048 189.15067 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 S S P O O O N C C C C C H H H H H H H H H H H H 0.303927 -0.172731 -0.227324 -0.111063 -0.127338 -0.454309 -0.173880 -0.494644 0.017326 -0.423929 -0.373382 -0.295715 0.261964 0.271940 0.301481 0.209200 0.194928 0.188862 0.194360 0.199490 0.193036 0.167530 0.174920 0.175353 0.00000 1.6336 0.9684 2.7401 3.3339 -101.7919 -83.2291 -101.4808 22.4594 14.1385 -5.2480 -6.2913 12.2715 -5.9802 22.4594 14.1385 -5.2480 15.9560 -4.2602 -5.2565 -0.9286 9.3705 12.9051 3.5833 2.6296 -5.1203 -18.2471 -2598.4609 -973.0706 -553.0196 221.1848 114.5190 85.3910 -15.3840 31.4651 -4.5754 -588.2862 -547.6180 -251.4385 -20.9999 48.4468 29.8627 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON32 ALCAMI 2024-09-17T00:00:00.000 0 Electronic spectrum Dimethoate CONF59 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1616.2551421 RMSD=3.319e-09 PG=C01 [X(C5H12N1O3P1S2)] 0 0.7436539378 0.5731190961 1.4089097968 0 -2.5020914537 1.425162123 1.231936957 0 -1.1717946236 0.1656574003 0.5714272592 0 -0.9532336203 0.0556349632 -1.0192732953 0 -1.4241559169 -1.406880181 0.8054229136 0 2.3191275632 -1.6961246459 -1.4817756869 0 2.2271939314 0.5631984427 -1.3559094197 0 1.7272784479 -0.7902411295 0.6376129889 0 2.0982571547 -0.6648402198 -0.8376564165 0 -0.971158571 1.2290778227 -1.872809842 0 -1.6856899791 -1.9455341946 2.127692479 0 2.5586236192 0.7806682115 -2.7571925342 0 2.6525975353 -0.829162422 1.2191367024 0 1.2055746206 -1.7361848329 0.774454559 0 1.987657463 1.3598569739 -0.7833875036 0 -1.9874044501 1.6188652637 -1.9450319208 0 -0.6301476286 0.8849225789 -2.8465814792 0 -0.2993207073 2.0016168662 -1.4939849872 0 -1.7528051127 -3.0232597196 1.9933437946 0 -2.6286933067 -1.5549400714 2.5141811449 0 -0.8675642565 -1.7052793566 2.8105809524 0 2.4992101445 1.8482819919 -2.9651514411 0 1.8586538651 0.2486009372 -3.405963469 0 3.5698435338 0.4299179612 -2.9782479359 Gaussian 16 17-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 66 C1[X(C5H12NO3PS2)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=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 0 217.1621609999999 AuxInfo=1/0/N:8;9;10;11;12;7;4;5;6;3;1;2;13;14;15;16;17;18;19;20;21;22;23;24/rA:24nS0S0P0O0O0O0N0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.7437,.5731,1.4089;-2.5021,1.4252,1.2319;-1.1718,.1657,.5714;-.9532,.0556,-1.0193;-1.4242,-1.4069,.8054;2.3191,-1.6961,-1.4818;2.2272,.5632,-1.3559;1.7273,-.7902,.6376;2.0983,-.6648,-.8377;-.9712,1.2291,-1.8728;-1.6857,-1.9455,2.1277;2.5586,.7807,-2.7572;2.6526,-.8292,1.2191;1.2056,-1.7362,.7745;1.9877,1.3599,-.7834;-1.9874,1.6189,-1.945;-.6301,.8849,-2.8466;-.2993,2.0016,-1.494;-1.7528,-3.0233,1.9933;-2.6287,-1.5549,2.5142;-.8676,-1.7053,2.8106;2.4992,1.8483,-2.9652;1.8587,.2486,-3.406;3.5698,.4299,-2.9782; 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 Dimethoate CONF59 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 32 32 31 16 16 16 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 1 0 0 0 2 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 672 A 600 A 600 870 672 60 60 1156.5500142576 24 24 24 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0273450213 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 3.360381 0.000000 2.129870 1.947387 0.000000 3.007206 3.056552 1.609410 0.000000 2.997331 3.060118 1.609756 2.385421 0.000000 3.998456 6.352230 4.457400 3.740444 4.396261 0.000000 3.137709 5.459494 3.927568 3.238219 4.678132 2.264693 0.000000 1.849640 4.811320 3.053317 3.262809 3.215578 2.379647 2.460863 0.000000 2.900785 5.460269 3.656293 3.140647 3.956985 1.235808 1.339138 1.526359 0.000000 3.760392 3.467226 2.673091 1.451142 3.785025 4.419921 3.307573 4.202551 3.752303 0.000000 3.572391 3.581966 2.672673 3.800600 1.451532 5.397132 5.808604 3.899153 4.975111 5.156814 0.000000 4.549022 6.476061 5.037258 3.984869 5.774091 2.796167 1.456274 3.831918 2.446641 3.666411 7.022000 0.000000 2.376231 5.626096 4.004394 4.335362 4.138216 2.856178 2.958124 1.093572 2.136514 5.189229 4.570831 4.290872 0.000000 2.439014 4.893893 3.051247 3.329945 2.650450 2.516382 3.296865 1.088903 2.131564 4.531993 3.199139 4.542887 1.764740 0.000000 2.640581 4.921752 3.639200 3.225752 4.671148 3.152244 1.009863 2.590359 2.028442 3.155715 5.735284 2.134799 3.040404 3.553027 0.000000 4.449853 3.224214 3.018211 2.090509 4.127637 5.454354 4.384557 5.125692 4.809805 1.090828 5.420614 4.693458 6.126534 5.370948 4.149412 0.000000 4.482606 4.519994 3.534616 2.032525 4.384056 4.150027 3.238829 4.528051 3.725820 1.087641 5.819713 3.191727 5.499506 4.832389 3.366784 1.787067 0.000000 3.399294 3.551781 2.897911 2.107083 4.262673 4.530973 2.910565 4.055279 3.645427 1.091646 5.533405 3.354736 4.907969 4.624034 2.479329 1.788734 1.784929 0.000000 4.416765 4.574891 3.539578 4.381183 2.032695 5.515286 6.318273 4.351478 5.329858 5.800042 1.088139 7.458276 4.982071 3.448806 6.396328 6.092222 6.321323 6.286769 0.000000 4.137993 3.246719 2.976122 4.229234 2.095874 6.361488 6.560774 4.804244 5.862692 5.453794 1.091418 7.755688 5.485975 4.214393 6.378142 5.510796 6.219718 5.842985 1.787292 0.000000 3.122788 3.868263 2.933730 4.216153 2.102260 5.345972 5.664200 3.506037 4.815418 5.527688 1.092423 6.994198 3.961290 2.905972 5.519417 5.909301 6.226476 5.709051 1.785665 1.792214 0.000000 4.882666 6.542752 5.367950 4.349643 6.340829 3.846512 2.077280 4.531842 3.317044 3.690540 7.605491 1.089301 4.969960 5.339152 2.293543 4.606841 3.276431 3.165378 8.148511 8.240170 7.571133 0.000000 4.952933 6.473833 5.001013 3.693269 5.590459 2.774255 2.106541 4.176956 2.736418 3.364481 6.928055 1.092683 4.814922 4.673519 2.851217 4.336371 2.629058 3.374253 7.273254 7.644420 7.063663 1.778653 0.000000 5.220633 7.455506 5.929010 4.943268 6.529167 2.885096 2.110084 4.237722 2.818899 4.741450 7.702859 1.092912 4.477126 4.936045 2.861033 5.776170 4.226617 4.432122 8.060506 8.516355 7.600013 1.777128 1.773129 0.000000 C5H12NO3PS2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 217.1621609999999 AuxInfo=1/0/N:8;9;10;11;12;7;4;5;6;3;1;2;13;14;15;16;17;18;19;20;21;22;23;24/rA:24nS0S0P0O0O0O0N0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1914,-.6625,1.5076;-2.7524,1.2792,.5259;-1.2493,.2207,-.1164;-.1431,.9485,-1.0313;-1.5436,-.979,-1.1486;2.8382,-1.3104,-1.02;2.6229,.3243,.5325;1.0974,-1.6062,.5752;2.2533,-.8259,-.0452;.3038,2.3009,-.7538;-2.5093,-2.0201,-.8475;3.7009,1.146,0;1.5125,-2.3063,1.3056;.6219,-2.1875,-.2133;2.0715,.6823,1.299;-.492,3.0092,-.9883;1.1576,2.4643,-1.4074;.6065,2.4091,.2895;-2.4536,-2.7168,-1.6815;-3.5123,-1.5954,-.7782;-2.2486,-2.5304,.0825;3.7417,2.0741,.5688;3.5251,1.3773,-1.0533;4.662,.6326,.0856; 0.9748957 0.4489479 0.3883686 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 600 RedAO= T EigKep= 1.15D-05 NBF= 600 NBsUse= 600 1.00D-06 EigRej= -1.00D+00 NBFU= 600 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 663 662 663 663 663 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -1616.25866838080 -1616.32660064289 -0.067932262087 -1616.32269486161 0.003905781278 -1616.32920284799 -0.006507986380 -1616.32931599689 -0.000113148898 -1616.32932233081 -0.000006333923 -1616.32932339447 -0.000001063661 -1616.32932347418 -0.000000079709 -1616.32932348784 -0.000000013656 -1616.32932348835 -0.000000000517 -1616.32932348863 -0.000000000272 -1616.32932349 11 1.612396432647e+03 -6.138779713624e+03 1.753529597887e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414662773 LenY= 1414210517 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT5583.600S 2024-09-17T11:58:14.000 -88.86962 -88.81767 -77.18679 -19.16870 -19.16832 -19.10211 -14.34637 -10.28423 -10.22610 -10.22581 -10.21710 -10.19778 -7.95505 -7.90499 -6.66535 -5.91826 -5.91503 -5.91007 -5.86837 -5.86232 -5.86216 -4.82764 -4.82759 -4.82578 -1.08503 -1.04808 -1.04336 -0.93229 -0.81135 -0.76315 -0.71942 -0.71052 -0.69563 -0.66982 -0.59220 -0.57257 -0.52338 -0.51851 -0.49968 -0.48851 -0.47189 -0.46820 -0.46042 -0.44516 -0.44477 -0.43472 -0.41723 -0.39846 -0.39592 -0.37964 -0.37136 -0.36461 -0.34789 -0.32625 -0.31180 -0.29226 -0.27341 -0.26935 -0.25749 -0.25363 -0.02216 -0.01144 0.00243 0.00261 0.00782 0.01367 0.01881 0.02350 0.03266 0.03675 0.04364 0.04468 0.04965 0.05811 0.06308 0.06605 0.06890 0.07654 0.07836 0.08424 0.08932 0.08987 0.09337 0.10036 0.10062 0.10902 0.11127 0.11605 0.11862 0.12530 0.13101 0.13897 0.14015 0.14460 0.14987 0.15452 0.15823 0.16607 0.16964 0.17439 0.17930 0.18998 0.19224 0.19674 0.20013 0.20178 0.21172 0.21642 0.21936 0.22634 0.22860 0.23001 0.23264 0.23486 0.24283 0.25032 0.25269 0.25890 0.26210 0.26703 0.27662 0.28016 0.28204 0.28925 0.29486 0.29821 0.30277 0.30759 0.31133 0.31775 0.32149 0.32484 0.33261 0.33369 0.33735 0.33996 0.34896 0.35128 0.35602 0.35892 0.36857 0.37315 0.37806 0.38213 0.39772 0.39948 0.40556 0.42273 0.42488 0.43334 0.43691 0.44201 0.45736 0.45962 0.47014 0.47133 0.47740 0.48493 0.49129 0.50171 0.50953 0.51523 0.52600 0.53117 0.53387 0.54148 0.54677 0.55443 0.56345 0.57050 0.57828 0.58343 0.59101 0.59706 0.60259 0.60905 0.61948 0.62247 0.62927 0.63757 0.64214 0.64746 0.65790 0.66834 0.67504 0.67881 0.68662 0.69082 0.70422 0.70797 0.71359 0.72403 0.72556 0.74029 0.74703 0.75182 0.76914 0.77615 0.78342 0.78716 0.80871 0.81695 0.83259 0.83489 0.84593 0.85325 0.86681 0.87089 0.88699 0.89653 0.90653 0.91086 0.91754 0.93076 0.93872 0.94901 0.95426 0.96313 0.97358 0.97576 0.98155 0.98987 0.99847 0.99997 1.01060 1.02137 1.03192 1.03454 1.04199 1.05598 1.06106 1.06583 1.06786 1.07712 1.07919 1.08649 1.09672 1.10445 1.10818 1.11601 1.12189 1.12913 1.13793 1.14462 1.15020 1.15669 1.15858 1.17045 1.17622 1.17979 1.19132 1.19333 1.20006 1.21032 1.21481 1.22427 1.23429 1.24330 1.25569 1.26295 1.27197 1.27822 1.27949 1.29341 1.29769 1.31568 1.32152 1.33256 1.33787 1.34412 1.34828 1.35991 1.36831 1.38024 1.38967 1.40213 1.41507 1.42066 1.42724 1.43184 1.44906 1.45652 1.46309 1.47438 1.47808 1.49175 1.49971 1.51050 1.52226 1.52804 1.54701 1.55899 1.56803 1.57948 1.62724 1.63855 1.65156 1.66676 1.68375 1.69575 1.70211 1.72164 1.73663 1.74530 1.75394 1.76203 1.76736 1.78373 1.80742 1.82683 1.82864 1.83927 1.86494 1.87443 1.89929 1.90428 1.91521 1.92568 1.93048 1.93760 1.95029 1.95749 1.98536 1.99641 2.00225 2.00912 2.02471 2.04940 2.06644 2.07751 2.08158 2.08832 2.09513 2.11295 2.11658 2.14054 2.14385 2.15799 2.16386 2.18325 2.20885 2.24013 2.24654 2.26880 2.28059 2.28620 2.29688 2.30376 2.31991 2.33831 2.36361 2.40839 2.42737 2.44700 2.44765 2.46244 2.46655 2.49751 2.51810 2.54698 2.58596 2.68069 2.70655 2.73827 2.75662 2.77947 2.79081 2.80841 2.82363 2.83238 2.85216 2.86576 2.87542 2.89647 2.91713 2.93074 2.94162 2.96443 2.99449 3.00315 3.01670 3.02355 3.03958 3.06366 3.07234 3.07467 3.09457 3.12404 3.13232 3.17032 3.18920 3.23144 3.24237 3.27275 3.29324 3.30833 3.32109 3.32441 3.33944 3.35623 3.36939 3.37410 3.39218 3.40717 3.41953 3.42605 3.45670 3.51674 3.53404 3.55379 3.55936 3.57196 3.58378 3.59390 3.61119 3.61679 3.63559 3.64630 3.68011 3.68512 3.70930 3.72246 3.76008 3.76354 3.78788 3.79222 3.79854 3.82558 3.85418 3.86339 3.88550 3.90545 3.95312 4.04206 4.06133 4.11964 4.12635 4.15261 4.17233 4.17277 4.19859 4.21641 4.23089 4.24032 4.25809 4.27568 4.28375 4.29031 4.29168 4.32077 4.33090 4.34158 4.34957 4.39873 4.41306 4.42065 4.42885 4.43477 4.44617 4.45737 4.46936 4.47558 4.47664 4.49735 4.51779 4.55640 4.57962 4.59420 4.60562 4.67245 4.68590 4.71281 4.73801 4.74972 4.75782 4.77341 4.79765 4.81606 4.82298 4.85337 4.85602 4.91542 4.93284 4.95481 4.99181 5.04063 5.05004 5.10248 5.12639 5.14318 5.15277 5.16717 5.22834 5.24399 5.27065 5.27360 5.33594 5.35844 5.38527 5.39916 5.44866 5.47018 5.49140 5.52379 5.52714 5.57370 5.59068 5.59835 5.60983 5.61502 5.64040 5.66825 5.69327 5.73271 5.76139 5.77149 5.78422 5.81492 5.82514 5.84488 5.86027 5.87046 5.99978 6.04645 6.26111 6.27586 6.29758 6.37260 6.43019 6.71132 6.89636 7.13691 7.24180 7.26369 7.28423 7.28619 7.32957 7.33897 7.35329 7.38058 7.46269 7.58863 7.62629 7.80774 7.89712 7.92027 7.93703 7.94239 7.94894 7.95939 7.98902 8.03111 8.06137 8.10501 8.14438 8.15783 8.15980 8.28780 8.42402 10.39556 10.61360 10.79896 11.15440 11.32347 14.19457 14.25413 14.29976 14.38133 14.39484 14.40347 14.41045 14.41893 14.45369 14.46305 14.50328 14.67080 14.69968 14.76171 14.82166 14.84709 14.94624 15.08599 17.43965 17.47557 17.52220 17.75761 17.78875 17.90838 24.24552 24.26377 24.28018 24.37779 25.14059 36.16008 50.11774 50.14693 50.42931 164.07162 189.30757 189.31991 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 S S P O O O N C C C C C H H H H H H H H H H H H -0.359168 -0.606250 0.988981 -0.468208 -0.515189 -0.848872 -0.650795 -0.252033 0.818026 -0.117600 -0.137181 -0.069648 0.189939 0.222266 0.259369 0.174856 0.175253 0.176300 0.168555 0.179058 0.186969 0.160120 0.169529 0.155724 -0.00000 1.7238 0.9160 2.5477 3.2095 -101.5002 -83.2340 -100.0542 22.0320 14.0477 -5.1060 -6.5707 11.6954 -5.1247 22.0320 14.0477 -5.1060 15.6745 -4.3878 -6.1272 -0.9580 9.8095 13.1656 2.9839 2.3220 -4.8536 -17.9754 -2594.6051 -976.1241 -546.7049 214.2040 114.2143 81.8012 -15.0335 32.3355 -4.5930 -589.0188 -544.4539 -250.6038 -20.6059 47.5453 29.5741 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON32 ALCAMI 2024-09-17T00:00:00.000 0 Single Point Dimethoate CONF59 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1616.3293235 RMSD=5.878e-09 Dipole=0.8645296,0.9203375,-0.0048613 Quadrupole=-3.8694384,-1.8888414,5.7582798,11.8706165,3.3081313,-16.4649442 PG=C01 [X(C5H12N1O3P1S2)] 0 0.7436539378 0.5731190961 1.4089097968 0 -2.5020914537 1.425162123 1.231936957 0 -1.1717946236 0.1656574003 0.5714272592 0 -0.9532336203 0.0556349632 -1.0192732953 0 -1.4241559169 -1.406880181 0.8054229136 0 2.3191275632 -1.6961246459 -1.4817756869 0 2.2271939314 0.5631984427 -1.3559094197 0 1.7272784479 -0.7902411295 0.6376129889 0 2.0982571547 -0.6648402198 -0.8376564165 0 -0.971158571 1.2290778227 -1.872809842 0 -1.6856899791 -1.9455341946 2.127692479 0 2.5586236192 0.7806682115 -2.7571925342 0 2.6525975353 -0.829162422 1.2191367024 0 1.2055746206 -1.7361848329 0.774454559 0 1.987657463 1.3598569739 -0.7833875036 0 -1.9874044501 1.6188652637 -1.9450319208 0 -0.6301476286 0.8849225789 -2.8465814792 0 -0.2993207073 2.0016168662 -1.4939849872 0 -1.7528051127 -3.0232597196 1.9933437946 0 -2.6286933067 -1.5549400714 2.5141811449 0 -0.8675642565 -1.7052793566 2.8105809524 0 2.4992101445 1.8482819919 -2.9651514411 0 1.8586538651 0.2486009372 -3.405963469 0 3.5698435338 0.4299179612 -2.9782479359