Gaussian 16 GINC-GARGANTA ALCAMI Optimization Omethoate CONF1 gas EM64L-G16RevC.01 24-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 24 24 56 56 352 (5D, 7F) 6-311+G(d,p) 66 66 C1[X(C5H12NO4PS)] C1[X(C5H12NO4PS)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 201.0965609999999 0 1 AuxInfo=1/0/N:8;9;10;11;12;7;3;4;5;6;2;1;13;14;15;16;17;18;19;20;21;22;23;24/rA:24nS0P0O0O0O0O0N0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.5058,-1.4162,-.4708;1.045,.4469,.3074;.354,1.5699,-.5788;2.569,.5438,-.164;.7528,.6,1.7441;-2.754,-.9361,-.9008;-2.2967,.2778,.9518;-.9966,-1.7086,.5228;-2.1104,-.7587,.1101;.2993,1.5256,-2.0011;3.572,-.2058,.5161;-3.2072,1.347,.6253;-1.2976,-2.7277,.2844;-.7408,-1.6565,1.5798;-1.6044,.4482,1.6643;-.2616,.6556,-2.3442;1.2974,1.5114,-2.4406;-.2135,2.4288,-2.3214;4.5105,-.017,.0013;3.3595,-1.2762,.4839;3.6602,.1091,1.5556;-2.8282,1.9784,-.1811;-3.3547,1.9652,1.5072;-4.1703,.9452,.3187; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6488681/Gau-2247365.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6488681/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 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=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 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=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 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 Omethoate CONF1 gas 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 31 16 16 16 16 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 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 1 0 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 2 2 3 4 6 7 7 7 8 8 8 10 10 10 11 11 11 12 12 12 2 8 3 4 5 10 11 9 9 12 15 9 13 14 16 17 18 19 20 21 22 23 24 2.0898 1.8248 1.5886 1.5982 1.4741 1.424 1.4249 1.2115 1.3481 1.4418 1.008 1.5209 1.0891 1.0888 1.0906 1.0907 1.0869 1.0869 1.0918 1.0897 1.092 1.0871 1.0876 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 1 1 3 3 4 2 2 9 9 12 1 1 1 9 9 13 6 6 7 3 3 3 16 16 17 4 4 4 19 19 20 7 7 7 22 22 23 1 2 2 2 2 2 2 3 4 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 3 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 98.7723 108.077 100.9674 113.8509 101.9725 112.5825 118.0433 123.492 119.9077 121.0635 118.45 117.9363 110.8026 104.97 109.1181 108.8262 113.928 108.7927 124.0691 121.5977 114.3308 111.0246 111.5791 106.6575 109.4822 109.1164 108.8962 106.8776 111.3867 111.11 108.9295 109.3759 109.102 112.136 108.8879 110.4317 108.5013 108.2272 108.5763 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 1 4 5 1 3 5 2 2 2 2 2 2 12 12 15 15 9 9 9 15 15 15 1 1 13 13 14 14 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 2 2 2 8 8 8 3 3 3 4 4 4 10 10 10 11 11 11 9 9 9 9 12 12 12 12 12 12 9 9 9 9 9 9 3 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 -90.7026 162.707 35.1697 69.6661 -173.0168 -56.5542 -42.9014 62.9889 -169.5159 -76.0913 172.5509 48.652 62.2282 -60.2003 -179.007 177.6694 58.7948 -63.0708 -6.5682 172.8735 -168.0858 11.3559 -70.956 168.9611 49.8334 90.6534 -29.4295 -148.5572 76.9666 -102.4904 -37.961 142.5819 -159.5376 21.0054 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 364 A 352 A 556 364 1068.2983018993 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= 352 RedAO= T EigKep= 2.08D-05 NBF= 352 NBsUse= 352 1.00D-06 EigRej= -1.00D+00 NBFU= 352 Berny optimization. local minimum Step number 23 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00020 0.00275 0.00619 0.00748 0.01000 0.01369 0.01649 0.02055 0.02153 0.03843 0.04303 0.06603 0.07229 0.07551 0.07788 0.10250 0.10262 0.10678 0.10711 0.11570 0.12761 0.13098 0.13274 0.14816 0.15082 0.15588 0.15901 0.15928 0.15987 0.16019 0.16022 0.16140 0.16394 0.16487 0.18813 0.21088 0.21678 0.22321 0.22995 0.23644 0.24674 0.24866 0.25369 0.26070 0.30127 0.34580 0.34619 0.34706 0.34738 0.34833 0.34949 0.34981 0.35086 0.35151 0.35172 0.35360 0.39091 0.40071 0.41516 0.46188 0.47606 0.51251 0.54494 0.56455 0.84346 1.00120 -5.70265525e-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 4.00635 3.50580 3.01772 3.03893 2.80327 2.72992 2.73332 2.30978 2.56331 2.74853 1.91574 2.89002 2.05757 2.05828 2.06475 2.06263 2.05575 2.05588 2.06489 2.06208 2.06984 2.06053 2.05931 1.72858 1.89898 1.80349 1.96983 1.76865 1.95822 2.04703 2.15455 2.10451 2.11697 2.06342 2.06897 1.96994 1.81519 1.88595 1.88508 1.97593 1.92511 2.16711 2.11669 1.99934 1.92216 1.92268 1.84631 1.92930 1.91754 1.92424 1.84879 1.92485 1.92162 1.91989 1.92484 1.92268 1.94564 1.90462 1.90791 1.90368 1.89084 1.91092 -1.77200 2.64189 0.41348 1.28101 -2.96353 -0.91767 -0.92558 0.96747 -3.11784 -1.34281 2.97399 0.83635 1.06213 -1.07045 3.13331 -3.11838 1.08797 -1.03737 -0.11541 3.03678 -2.97643 0.17575 -1.38883 2.79057 0.70113 1.47133 -0.63246 -2.72190 1.51752 -1.63433 -0.47928 2.65205 -2.61619 0.51514 0.00001 0.00001 -0.00000 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0.00000 0.00002 -0.00005 -0.00000 0.00001 -0.00001 0.00003 -0.00001 0.00002 0.00002 0.00002 -0.00003 -0.00001 -0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00002 0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00002 -0.00000 -0.00001 0.00001 0.00002 0.00001 0.00016 0.00016 0.00015 -0.00007 -0.00006 -0.00006 -0.00009 -0.00013 -0.00009 -0.00010 -0.00011 -0.00012 -0.00003 -0.00001 -0.00001 -0.00005 -0.00005 -0.00005 -0.00004 -0.00006 -0.00004 -0.00006 -0.00023 -0.00023 -0.00023 -0.00022 -0.00022 -0.00022 -0.00001 0.00001 -0.00000 0.00002 -0.00003 -0.00001 0.00004 0.00003 -0.00001 -0.00003 0.00000 0.00003 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 0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00003 0.00000 -0.00001 0.00002 -0.00001 0.00007 -0.00001 0.00000 -0.00002 -0.00002 -0.00000 -0.00002 0.00003 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00003 -0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00003 -0.00002 -0.00002 -0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00002 -0.00002 -0.00000 -0.00001 -0.00010 -0.00008 -0.00007 0.00019 0.00017 0.00017 -0.00017 -0.00016 -0.00016 0.00006 0.00005 0.00006 -0.00006 -0.00003 0.00007 0.00010 0.00005 0.00004 0.00006 -0.00007 -0.00008 -0.00006 0.00001 -0.00001 0.00001 -0.00002 -0.00002 -0.00005 0.00007 0.00005 -0.00002 -0.00006 -0.00001 0.00005 0.00001 0.00000 0.00001 0.00003 0.00000 -0.00002 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00003 -0.00004 -0.00003 0.00002 -0.00002 0.00005 -0.00002 0.00010 0.00000 0.00002 -0.00005 -0.00003 -0.00001 -0.00003 0.00004 0.00002 0.00001 -0.00001 0.00002 -0.00000 -0.00001 -0.00003 -0.00001 0.00001 0.00003 0.00002 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00002 -0.00004 0.00001 0.00002 0.00002 0.00016 0.00015 0.00013 -0.00009 -0.00006 -0.00007 -0.00019 -0.00022 -0.00016 0.00009 0.00007 0.00005 -0.00020 -0.00017 -0.00018 0.00002 0.00000 0.00001 -0.00010 -0.00009 0.00003 0.00003 -0.00018 -0.00018 -0.00018 -0.00030 -0.00030 -0.00029 0.00001 -0.00000 0.00001 -0.00000 -0.00004 -0.00005 4.00642 3.50585 3.01770 3.03888 2.80326 2.72996 2.73333 2.30978 2.56332 2.74856 1.91574 2.89000 2.05756 2.05828 2.06474 2.06263 2.05575 2.05588 2.06489 2.06209 2.06985 2.06053 2.05930 1.72857 1.89901 1.80345 1.96979 1.76866 1.95820 2.04708 2.15453 2.10460 2.11697 2.06344 2.06892 1.96991 1.81518 1.88591 1.88512 1.97595 1.92512 2.16709 2.11671 1.99933 1.92215 1.92265 1.84630 1.92931 1.91756 1.92426 1.84880 1.92484 1.92161 1.91991 1.92483 1.92268 1.94564 1.90461 1.90787 1.90369 1.89087 1.91094 -1.77184 2.64204 0.41362 1.28092 -2.96359 -0.91774 -0.92578 0.96725 -3.11800 -1.34271 2.97406 0.83641 1.06193 -1.07062 3.13314 -3.11836 1.08797 -1.03737 -0.11551 3.03669 -2.97641 0.17579 -1.38901 2.79038 0.70095 1.47104 -0.63276 -2.72219 1.51753 -1.63433 -0.47928 2.65205 -2.61624 0.51509 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000004 0.000932 0.000253 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.258280e-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 2 2 3 4 6 7 7 7 8 8 8 10 10 10 11 11 11 12 12 12 2 8 3 4 5 10 11 9 9 12 15 9 13 14 16 17 18 19 20 21 22 23 24 2.1201 1.8552 1.5969 1.6081 1.4834 1.4446 1.4464 1.2223 1.3564 1.4545 1.0138 1.5293 1.0888 1.0892 1.0926 1.0915 1.0879 1.0879 1.0927 1.0912 1.0953 1.0904 1.0897 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 1 1 1 3 3 4 2 2 9 9 12 1 1 1 9 9 13 6 6 7 3 3 3 16 16 17 4 4 4 19 19 20 7 7 7 22 22 23 1 2 2 2 2 2 2 3 4 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 3 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 99.0404 108.8035 103.3324 112.8628 101.3359 112.1975 117.2863 123.4467 120.5794 121.2933 118.2252 118.543 112.8692 104.0026 108.0568 108.0072 113.2123 110.3008 124.1661 121.2774 114.5537 110.1319 110.1617 105.7855 110.5407 109.8668 110.251 105.928 110.2859 110.1005 110.0019 110.2852 110.1614 111.4767 109.1269 109.315 109.0728 108.3373 109.4874 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 1 4 5 1 3 5 2 2 2 2 2 2 12 12 15 15 9 9 9 15 15 15 1 1 13 13 14 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 2 2 2 8 8 8 3 3 3 4 4 4 10 10 10 11 11 11 9 9 9 9 12 12 12 12 12 12 9 9 9 9 9 3 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 -101.5281 151.3692 23.6907 73.3965 -169.7978 -52.5784 -53.0321 55.4318 -178.639 -76.9372 170.3973 47.9195 60.8555 -61.3323 179.5256 -178.67 62.3361 -59.4372 -6.6126 173.9945 -170.5371 10.07 -79.5738 159.8877 40.1715 84.3011 -36.2374 -155.9535 86.9476 -93.6401 -27.4609 151.9514 -149.8967 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0251876351 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 201.0965609999999 AuxInfo=1/0/N:8;9;10;11;12;7;3;4;5;6;2;1;13;14;15;16;17;18;19;20;21;22;23;24/rA:24nS0P0O0O0O0O0N0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.5058,-1.4162,-.4708;1.045,.4469,.3074;.354,1.5699,-.5788;2.569,.5438,-.164;.7528,.6,1.7441;-2.754,-.9361,-.9008;-2.2967,.2778,.9518;-.9966,-1.7086,.5228;-2.1104,-.7587,.1101;.2993,1.5256,-2.0011;3.572,-.2058,.5161;-3.2072,1.347,.6253;-1.2976,-2.7277,.2844;-.7408,-1.6565,1.5798;-1.6044,.4482,1.6643;-.2616,.6556,-2.3442;1.2975,1.5114,-2.4406;-.2135,2.4288,-2.3214;4.5105,-.017,.0013;3.3595,-1.2762,.4839;3.6602,.1091,1.5556;-2.8282,1.9783,-.1811;-3.3547,1.9652,1.5072;-4.1703,.9452,.3187; 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1.1211476 0.4928162 0.4526408 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= 364 364 364 364 364 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= 352 RedAO= T EigKep= 2.61D-05 NBF= 352 NBsUse= 352 1.00D-06 EigRej= -1.00D+00 NBFU= 352 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= 364 364 364 364 364 MxSgAt= 24 MxSgA2= 24. 1 -9.39828885e-01 7.10902510e-02 -6.30177185e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 15 8 8 8 8 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.004716659 -0.009324166 -0.006340949 -0.000510063 -0.001218974 -0.002063894 -0.001888167 0.004982479 0.006190578 -0.000230763 0.006306895 -0.004545140 -0.002308948 0.002114434 0.008366184 -0.009701448 -0.002044162 -0.013873182 0.000620615 0.001874778 0.004781752 -0.002855802 -0.005325631 0.004776431 0.005717510 -0.003472811 0.008454790 -0.001315628 0.002077405 -0.014107300 0.011437431 -0.006014179 0.005221725 -0.005043554 0.006405671 0.000359863 -0.000800005 0.000145015 -0.001364458 0.000377767 0.001247250 0.000729671 0.002898512 0.000346691 0.001909459 -0.001008755 -0.001096544 0.000974827 0.002313423 -0.000201009 0.001410915 -0.000949690 0.001539430 0.000992179 0.000617881 0.001114241 -0.001301315 -0.001400668 -0.000893627 -0.000733736 -0.000960929 0.001563366 0.001389798 0.001488618 0.000322948 -0.001995719 -0.000133946 0.001324546 0.001951947 -0.001080051 -0.001774045 -0.001184427 0.014107300 0.004382179 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1293.27531187560 -1293.27531404119 -0.000002165593 -1293.27531402329 0.000000017902 -1293.27531407513 -0.000000051835 -1293.27531407627 -0.000000001146 -1293.27531407660 -0.000000000332 -1293.27531407665 -0.000000000049 -1293.27531407664 0.000000000013 -1293.27531408 8 1.290104430199e+03 -5.154431618183e+03 1.522069552142e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324348764 LenY= 11324215827 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) PT13622S 2024-09-24T00:47:27.000 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 P O O O O N C C C C C H H H H H H H H H H H H 0.029065 0.031815 -0.060843 -0.182772 -0.241416 -0.316520 -0.156428 -0.471655 -0.069880 -0.288136 -0.275216 -0.265429 0.226274 0.246092 0.287467 0.201120 0.174450 0.163498 0.165247 0.166273 0.180890 0.152768 0.138654 0.164684 -0.00000 -88.87406 -77.20195 -19.17900 -19.17487 -19.10905 -19.08866 -14.33723 -10.27574 -10.24884 -10.24529 -10.22385 -10.19937 -7.96062 -6.68416 -5.92420 -5.92084 -5.91457 -4.84659 -4.84575 -4.84456 -1.10731 -1.05981 -1.04125 -0.99683 -0.92450 -0.81299 -0.75416 -0.72492 -0.72098 -0.67526 -0.59491 -0.58104 -0.54291 -0.52411 -0.50490 -0.50006 -0.48498 -0.48100 -0.46723 -0.46240 -0.45430 -0.43022 -0.42315 -0.41517 -0.39951 -0.39151 -0.38285 -0.36992 -0.35758 -0.34141 -0.33712 -0.32792 -0.31279 -0.28281 -0.26262 -0.25309 -0.02943 -0.01545 0.00046 0.00442 0.01146 0.01493 0.02734 0.03287 0.03676 0.04280 0.04943 0.05048 0.05515 0.05715 0.06167 0.07070 0.07587 0.07775 0.08417 0.08859 0.09563 0.09670 0.10114 0.10442 0.11349 0.11656 0.12572 0.12785 0.13312 0.13842 0.14766 0.15402 0.15531 0.15878 0.16430 0.16812 0.17487 0.18440 0.18779 0.19554 0.19998 0.20599 0.20746 0.21441 0.21944 0.22535 0.23090 0.23801 0.24320 0.25589 0.26160 0.26171 0.26499 0.27746 0.28588 0.28917 0.29615 0.29823 0.30499 0.30826 0.31303 0.31921 0.32232 0.32629 0.34187 0.34441 0.34861 0.35133 0.36415 0.37866 0.38158 0.38606 0.39177 0.41073 0.41743 0.42307 0.43521 0.44566 0.46142 0.46497 0.47356 0.48919 0.49831 0.51504 0.52527 0.53000 0.53431 0.55997 0.57206 0.57332 0.60363 0.61295 0.62088 0.62975 0.63353 0.64084 0.65053 0.66421 0.67426 0.68014 0.69668 0.70134 0.71087 0.71684 0.72514 0.73721 0.74549 0.76710 0.78660 0.80683 0.82385 0.86192 0.87095 0.88811 0.90167 0.91236 0.92454 0.93592 0.95228 0.97908 0.99872 1.01732 1.02980 1.04692 1.05165 1.08227 1.08871 1.09207 1.10335 1.11294 1.13072 1.16673 1.17439 1.18588 1.19931 1.20833 1.21091 1.21450 1.23415 1.25121 1.27108 1.29031 1.30920 1.33826 1.35711 1.37894 1.40302 1.42194 1.43757 1.46585 1.50373 1.52105 1.52725 1.54040 1.54638 1.54840 1.55489 1.55998 1.56759 1.58711 1.59184 1.60787 1.62279 1.64402 1.65600 1.66156 1.66896 1.67293 1.68825 1.70632 1.71191 1.73049 1.73522 1.76560 1.77269 1.78315 1.79177 1.82170 1.86071 1.87176 1.87652 1.90665 1.92253 1.93714 1.97728 1.99296 1.99879 2.03919 2.06179 2.09835 2.10620 2.12866 2.15106 2.16080 2.17283 2.17788 2.23850 2.29117 2.36608 2.40850 2.41925 2.42622 2.45035 2.46092 2.47002 2.48085 2.48399 2.50111 2.51714 2.52642 2.54168 2.55732 2.56976 2.59266 2.60821 2.61953 2.64456 2.67326 2.73320 2.75396 2.76765 2.79652 2.82213 2.82631 2.84408 2.86054 2.87155 2.88869 2.91578 2.93198 2.94392 2.95418 2.96478 2.96678 2.98731 3.02038 3.05845 3.07409 3.08645 3.09237 3.10217 3.18440 3.20962 3.23387 3.36650 3.39362 3.41369 3.55958 3.57541 3.63016 3.75857 3.76755 3.77059 3.78985 3.79684 3.79999 3.83354 3.87700 3.97296 3.98383 4.00887 4.12818 4.83794 4.94140 4.97583 5.02566 5.03076 5.05066 5.07703 5.11862 5.15991 5.23698 5.24276 5.45699 5.47786 5.78518 7.26673 7.93772 13.94116 13.96862 14.09670 17.33618 17.45137 17.46933 23.82256 23.87127 23.88446 23.88656 23.93173 35.59273 49.87188 49.88074 49.92096 50.03171 163.37662 189.12715 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 P O O O O N C C C C C H H H H H H H H H H H H 0.097326 -0.010336 -0.081783 -0.209166 -0.300351 -0.349939 -0.165928 -0.465416 -0.020031 -0.257939 -0.253549 -0.273230 0.225241 0.248207 0.301413 0.190048 0.178606 0.168005 0.166745 0.171391 0.183567 0.151991 0.139134 0.165995 -0.00000 -1.48225678e+00 1.32504989e-01 -6.00520657e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.7675 0.3368 -0.1526 3.7856 -85.7304 -79.6234 -90.9625 5.8449 -8.8114 5.6749 -0.2917 5.8154 -5.5237 5.8449 -8.8114 5.6749 -78.3275 7.5960 4.4900 1.5169 7.5447 -37.1293 -11.0960 12.2464 6.5351 -7.1425 -2186.6737 -766.7388 -575.9231 106.7499 -47.9632 -25.5245 22.6686 -17.7639 12.6650 -487.1380 -482.2337 -212.0748 18.5566 -8.0234 4.1392 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1293.2753141 5.052E-9 6.333E-6 0.118628,-0.0075856,-0.1110424,-6.6964761,-4.4747742,-5.7030893 C01 [X(C5H12N1O4P1S1)] 1.4562764 0.2872449 -0.1224679 0.000003166 -0.000008759 -0.000004741 0.000019235 0.000015849 -0.000008402 -0.000001937 -0.000001981 0.000016580 -0.000022653 -0.000002570 0.000009424 -0.000002856 -0.000000681 -0.000001729 -0.000004706 0.000001057 -0.000001188 -0.000001555 -0.000006660 0.000011925 -0.000012326 -0.000002619 0.000008342 0.000009347 -0.000005003 -0.000009526 0.000001545 0.000001474 -0.000016937 0.000006858 -0.000002558 -0.000003587 -0.000005463 0.000007543 -0.000003537 0.000002520 -0.000000508 0.000001072 0.000002593 0.000000142 -0.000000520 0.000001826 0.000005046 -0.000001885 0.000001449 -0.000001257 0.000001475 0.000000903 0.000000035 0.000002359 -0.000000319 -0.000000518 0.000000502 0.000000849 0.000000537 0.000001336 -0.000000934 0.000000610 0.000000805 -0.000000193 0.000001425 0.000001118 -0.000000440 0.000001464 -0.000001815 0.000001178 -0.000000541 -0.000000622 0.000001914 -0.000001527 -0.000000449 201.0965609999999 AuxInfo=1/0/N:8;9;10;11;12;7;3;4;5;6;2;1;13;14;15;16;17;18;19;20;21;22;23;24/rA:24nS0P0O0O0O0O0N0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.3627,-1.3965,-.6139;.9998,.4759,.1495;.4342,1.635,-.7921;2.5662,.5105,-.2127;.6258,.6761,1.571;-3.1153,-1.198,-.5149;-2.3097,.2864,1.016;-1.0337,-1.7305,.5609;-2.2602,-.8581,.2896;.6305,1.6653,-2.223;3.5186,-.2493,.5669;-3.3413,1.2848,.7833;-1.3056,-2.7654,.3596;-.652,-1.6307,1.5761;-1.4882,.5532,1.5468;.1797,.7828,-2.6832;1.6956,1.7167,-2.4556;.1251,2.5632,-2.5721;4.4946,-.0364,.1359;3.3023,-1.3178,.4926;3.4882,.0689,1.6102;-3.1079,1.9074,-.0871;-3.4273,1.9217,1.6642;-4.2925,.7849,.602; Gaussian 16 GINC-GARGANTA ALCAMI Optimization Omethoate CONF1 gas EM64L-G16RevC.01 66 C1[X(C5H12NO4PS)] 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 0 201.0965609999999 AuxInfo=1/0/N:8;9;10;11;12;7;3;4;5;6;2;1;13;14;15;16;17;18;19;20;21;22;23;24/rA:24nS0P0O0O0O0O0N0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.3627,-1.3965,-.6139;.9998,.4759,.1495;.4342,1.635,-.7921;2.5662,.5105,-.2127;.6258,.6761,1.571;-3.1153,-1.198,-.5149;-2.3097,.2864,1.016;-1.0337,-1.7305,.5609;-2.2602,-.8581,.2896;.6305,1.6653,-2.223;3.5186,-.2493,.5669;-3.3413,1.2849,.7833;-1.3056,-2.7654,.3596;-.652,-1.6307,1.5761;-1.4882,.5532,1.5468;.1797,.7828,-2.6832;1.6956,1.7167,-2.4556;.1251,2.5632,-2.5721;4.4946,-.0364,.1359;3.3023,-1.3178,.4926;3.4882,.0689,1.6102;-3.1079,1.9074,-.0871;-3.4273,1.9217,1.6642;-4.2925,.7849,.602; Optimization Omethoate CONF1 gas 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 31 16 16 16 16 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 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 1 0 0 0 0 2 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 12.9400000 5.6000000 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 2 2 3 4 6 7 7 7 8 8 8 10 10 10 11 11 11 12 12 12 2 8 3 4 5 10 11 9 9 12 15 9 13 14 16 17 18 19 20 21 22 23 24 2.1201 1.8552 1.5969 1.6081 1.4834 1.4446 1.4464 1.2223 1.3564 1.4545 1.0138 1.5293 1.0888 1.0892 1.0926 1.0915 1.0879 1.0879 1.0927 1.0912 1.0953 1.0904 1.0897 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 1 1 1 3 3 4 2 2 9 9 12 1 1 1 9 9 13 6 6 7 3 3 3 16 16 17 4 4 4 19 19 20 7 7 7 22 22 23 1 2 2 2 2 2 2 3 4 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 3 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 99.0404 108.8035 103.3324 112.8628 101.3359 112.1975 117.2863 123.4467 120.5794 121.2933 118.2252 118.543 112.8692 104.0026 108.0568 108.0072 113.2123 110.3008 124.1661 121.2774 114.5537 110.1319 110.1617 105.7855 110.5407 109.8668 110.251 105.928 110.2859 110.1005 110.0019 110.2852 110.1614 111.4767 109.1269 109.315 109.0728 108.3373 109.4874 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 1 4 5 1 3 5 2 2 2 2 2 2 12 12 15 15 9 9 9 15 15 15 1 1 13 13 14 14 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 2 2 2 8 8 8 3 3 3 4 4 4 10 10 10 11 11 11 9 9 9 9 12 12 12 12 12 12 9 9 9 9 9 9 3 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 -101.5281 151.3692 23.6907 73.3965 -169.7978 -52.5784 -53.0321 55.4318 -178.639 -76.9372 170.3973 47.9195 60.8555 -61.3323 179.5256 -178.67 62.3361 -59.4372 -6.6126 173.9945 -170.5371 10.07 -79.5738 159.8877 40.1715 84.3011 -36.2374 -155.9535 86.9476 -93.6401 -27.4609 151.9514 -149.8967 29.5156 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00021 0.00163 0.00213 0.00250 0.00476 0.00667 0.00776 0.00828 0.01615 0.03478 0.04269 0.04941 0.06052 0.06100 0.07095 0.08492 0.08517 0.08566 0.08600 0.08940 0.11046 0.11400 0.11801 0.12264 0.12834 0.13004 0.13160 0.13379 0.14034 0.14651 0.15583 0.17260 0.17307 0.17756 0.17987 0.18649 0.18753 0.18837 0.18986 0.19165 0.19920 0.21100 0.21282 0.24090 0.31423 0.32176 0.32612 0.32921 0.33476 0.33517 0.34060 0.34136 0.34261 0.34276 0.34303 0.34683 0.35113 0.35703 0.37363 0.37754 0.39750 0.44153 0.46921 0.57398 0.61027 0.79987 Angle between quadratic step and forces= 73.57 degrees. 1 2 0.00042401 0.00000016 0.00000015 0.00000001 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 4.00635 3.50580 3.01772 3.03893 2.80327 2.72992 2.73332 2.30978 2.56331 2.74853 1.91574 2.89002 2.05757 2.05828 2.06475 2.06263 2.05575 2.05588 2.06489 2.06208 2.06984 2.06053 2.05931 1.72858 1.89898 1.80349 1.96983 1.76865 1.95822 2.04703 2.15455 2.10451 2.11697 2.06342 2.06897 1.96994 1.81519 1.88595 1.88508 1.97593 1.92511 2.16711 2.11669 1.99934 1.92216 1.92268 1.84631 1.92930 1.91754 1.92424 1.84879 1.92485 1.92162 1.91989 1.92484 1.92268 1.94564 1.90462 1.90791 1.90368 1.89084 1.91092 -1.77200 2.64189 0.41348 1.28101 -2.96353 -0.91767 -0.92558 0.96747 -3.11784 -1.34281 2.97399 0.83635 1.06213 -1.07045 3.13331 -3.11838 1.08797 -1.03737 -0.11541 3.03678 -2.97643 0.17575 -1.38883 2.79057 0.70113 1.47133 -0.63246 -2.72190 1.51752 -1.63433 -0.47928 2.65205 -2.61619 0.51514 0.00001 0.00001 -0.00000 -0.00002 -0.00000 0.00001 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 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 0.00006 -0.00001 -0.00007 -0.00000 0.00006 0.00001 -0.00000 0.00003 0.00003 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00003 0.00002 -0.00001 -0.00004 0.00002 -0.00003 0.00005 -0.00003 0.00014 -0.00004 -0.00003 -0.00007 -0.00005 -0.00001 -0.00003 0.00005 0.00003 0.00001 -0.00001 0.00003 -0.00001 0.00000 -0.00005 -0.00001 0.00001 0.00001 0.00004 0.00000 -0.00001 -0.00002 0.00002 -0.00000 0.00000 0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00021 0.00019 0.00016 -0.00012 -0.00009 -0.00009 -0.00036 -0.00036 -0.00030 0.00024 0.00022 0.00022 -0.00061 -0.00059 -0.00060 -0.00025 -0.00027 -0.00026 -0.00027 -0.00021 0.00033 0.00039 0.00021 0.00021 0.00022 -0.00038 -0.00039 -0.00038 -0.00019 -0.00024 -0.00019 -0.00024 -0.00026 -0.00031 0.00007 0.00006 -0.00001 -0.00007 -0.00000 0.00006 0.00001 -0.00000 0.00003 0.00003 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00003 0.00002 -0.00001 -0.00004 0.00002 -0.00003 0.00005 -0.00003 0.00014 -0.00004 -0.00003 -0.00008 -0.00005 -0.00001 -0.00003 0.00005 0.00003 0.00001 -0.00001 0.00003 -0.00001 0.00000 -0.00005 -0.00001 0.00001 0.00001 0.00004 0.00000 -0.00001 -0.00002 0.00002 -0.00000 0.00000 0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00021 0.00019 0.00016 -0.00012 -0.00009 -0.00009 -0.00036 -0.00036 -0.00030 0.00024 0.00022 0.00022 -0.00061 -0.00059 -0.00060 -0.00025 -0.00027 -0.00026 -0.00027 -0.00021 0.00033 0.00039 0.00021 0.00021 0.00022 -0.00038 -0.00039 -0.00038 -0.00019 -0.00024 -0.00019 -0.00024 -0.00026 -0.00031 4.00643 3.50586 3.01771 3.03886 2.80327 2.72997 2.73333 2.30978 2.56334 2.74856 1.91575 2.89000 2.05757 2.05827 2.06475 2.06263 2.05575 2.05588 2.06489 2.06209 2.06985 2.06053 2.05930 1.72855 1.89900 1.80348 1.96979 1.76866 1.95819 2.04709 2.15452 2.10465 2.11693 2.06339 2.06889 1.96989 1.81518 1.88591 1.88513 1.97595 1.92512 2.16709 2.11672 1.99932 1.92216 1.92263 1.84630 1.92931 1.91755 1.92428 1.84880 1.92485 1.92160 1.91991 1.92484 1.92268 1.94564 1.90460 1.90788 1.90369 1.89086 1.91093 -1.77179 2.64208 0.41364 1.28089 -2.96362 -0.91776 -0.92594 0.96711 -3.11814 -1.34256 2.97421 0.83657 1.06152 -1.07104 3.13271 -3.11863 1.08770 -1.03763 -0.11568 3.03657 -2.97610 0.17614 -1.38861 2.79077 0.70134 1.47095 -0.63285 -2.72228 1.51733 -1.63457 -0.47947 2.65181 -2.61645 0.51483 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000004 0.001823 0.000424 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -9.461889e-09 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 364 A 352 A 352 556 364 56 56 1049.0062923481 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 -0.0239705822 0.000000 2.120071 0.000000 3.037647 1.596907 0.000000 2.941631 1.608134 2.479064 0.000000 3.023087 1.483425 2.557459 2.640813 0.000000 3.485061 4.491882 4.549910 5.940502 4.675411 0.000000 3.553927 3.426226 3.552035 5.033279 3.012831 2.279497 0.000000 1.855190 3.028609 3.913075 4.310442 3.092940 2.402875 2.429580 0.000000 2.825919 3.525118 3.826947 5.041760 3.510704 1.222280 1.356445 1.529332 0.000000 3.469263 2.679545 1.444610 3.020301 3.920857 5.014630 4.586603 4.695851 4.586560 0.000000 3.559522 2.654213 3.861518 1.446411 3.198911 6.788160 5.870077 4.787268 5.817413 4.448681 0.000000 4.781442 4.461098 4.106030 6.040761 4.090185 2.810883 1.454459 3.803525 2.450492 4.995808 7.032779 0.000000 2.367442 3.983091 4.870032 5.103925 4.128232 2.548803 3.279083 1.088818 2.133988 5.481722 5.444920 4.552834 0.000000 2.425018 3.033366 4.177721 4.259267 2.637110 3.259968 2.595513 1.089193 2.199605 5.190540 4.507898 4.044922 1.787396 0.000000 3.449115 2.854588 3.215099 4.419977 2.117798 3.156713 1.013765 2.528620 2.041654 4.465134 5.164620 2.133596 3.529331 2.338709 0.000000 3.010775 2.964939 2.089791 3.445740 4.278846 4.413773 4.486319 4.279343 4.181230 1.092616 4.772486 4.966520 4.904479 4.965689 4.552761 0.000000 3.854962 2.968267 2.089308 2.691416 4.294316 5.950336 5.490033 5.332147 5.460244 1.091497 4.040293 6.004056 6.084564 5.742072 5.245056 1.795013 0.000000 4.423829 3.539630 2.031097 3.967309 4.580077 5.373837 4.897569 5.440030 5.058043 1.087856 5.411048 4.990907 6.247818 5.949794 4.858849 1.784686 1.787958 0.000000 4.414174 3.532222 4.487961 2.034541 4.187424 7.725509 6.868545 5.797689 6.806334 4.836531 1.087925 7.972899 6.414078 5.577079 6.175185 5.218915 4.198056 5.760550 0.000000 3.141968 2.938877 4.312306 2.093325 3.507488 6.497335 5.860210 4.356204 5.585186 4.838640 1.092695 7.141225 4.831831 4.112046 5.249949 4.924325 4.525663 5.877870 1.786281 0.000000 4.106409 2.913971 4.189302 2.089902 2.926265 7.051706 5.832240 4.978590 5.970491 5.040650 1.091208 6.986003 5.707703 4.475592 5.000308 5.467035 4.739096 5.918019 1.788147 1.790711 0.000000 4.820661 4.356361 3.621818 5.844848 4.266837 3.134779 2.117002 4.237497 2.916957 4.312306 6.999268 1.095315 5.028225 4.616895 2.669590 4.337349 5.359126 4.130052 7.850212 7.199239 7.054653 0.000000 5.528567 4.897328 4.585539 6.437124 4.241272 3.818191 2.084150 4.503906 3.313482 5.625110 7.359622 1.090386 5.307809 4.508848 2.376263 5.762584 6.577236 5.565734 8.302227 7.560145 7.159581 1.780221 0.000000 5.282781 5.320536 5.000791 6.912346 5.014062 2.562226 2.086021 4.116813 2.631949 5.743790 7.879368 1.089740 4.645914 4.476256 2.968196 5.549093 6.787854 5.722938 8.837692 7.881288 7.878285 1.771522 1.780243 0.000000 C5H12NO4PS 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 0 201.0965609999999 AuxInfo=1/0/N:8;9;10;11;12;7;3;4;5;6;2;1;13;14;15;16;17;18;19;20;21;22;23;24/rA:24nS0P0O0O0O0O0N0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-.342,-1.2447,.9849;-1.0815,.2385,-.3372;-.7234,1.6786,.2527;-2.6713,.1865,-.1009;-.5946,.0655,-1.7277;3.0939,-.665,1.0509;2.2983,.2086,-.8985;1.1861,-1.7311,.0521;2.2907,-.6763,.1296;-1.0575,2.0947,1.5951;-3.4668,-.8743,-.6789;3.2015,1.3486,-.9073;1.5364,-2.6239,.5675;.8953,-1.9739,-.9691;1.5094,.2106,-1.5351;-.5694,1.4426,2.3234;-2.14,2.0818,1.7346;-.6772,3.1091,1.6939;-4.4955,-.6659,-.3927;-3.1562,-1.8422,-.2781;-3.3677,-.8679,-1.7656;2.8267,2.1621,-.2768;3.3092,1.7112,-1.93;4.1749,1.0403,-.5265; 1.1211476 0.4928162 0.4526408 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= 352 RedAO= T EigKep= 2.61D-05 NBF= 352 NBsUse= 352 1.00D-06 EigRej= -1.00D+00 NBFU= 352 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= 364 364 364 364 364 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -1293.27531407666 -1293.27531408 1 1.290104432977e+03 -5.154431617231e+03 1.522069548412e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324348764 LenY= 11324215827 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 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. 7419 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1954301901. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 62128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 2.21D-14 1.33D-09 XBig12= 9.78D+01 3.15D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 2.21D-14 1.33D-09 XBig12= 3.05D+01 6.84D-01. 72 vectors produced by pass 2 Test12= 2.21D-14 1.33D-09 XBig12= 2.53D-01 4.70D-02. 72 vectors produced by pass 3 Test12= 2.21D-14 1.33D-09 XBig12= 1.22D-03 3.38D-03. 72 vectors produced by pass 4 Test12= 2.21D-14 1.33D-09 XBig12= 4.13D-06 2.11D-04. 60 vectors produced by pass 5 Test12= 2.21D-14 1.33D-09 XBig12= 5.72D-09 6.47D-06. 16 vectors produced by pass 6 Test12= 2.21D-14 1.33D-09 XBig12= 6.47D-12 3.70D-07. 3 vectors produced by pass 7 Test12= 2.21D-14 1.33D-09 XBig12= 7.19D-15 1.46D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 439 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 122.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 136.723 1.590 118.296 2.140 -4.165 112.188 175.637 -5.513 168.711 5.312 -13.537 183.692 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT5010.900S 2024-09-24T00:57:57.000 -88.87406 -77.20195 -19.17900 -19.17487 -19.10905 -19.08866 -14.33723 -10.27574 -10.24884 -10.24529 -10.22385 -10.19937 -7.96062 -6.68416 -5.92420 -5.92084 -5.91457 -4.84659 -4.84575 -4.84456 -1.10731 -1.05981 -1.04125 -0.99683 -0.92450 -0.81299 -0.75416 -0.72492 -0.72098 -0.67526 -0.59491 -0.58104 -0.54291 -0.52411 -0.50490 -0.50006 -0.48498 -0.48100 -0.46723 -0.46240 -0.45430 -0.43022 -0.42315 -0.41517 -0.39951 -0.39151 -0.38285 -0.36992 -0.35758 -0.34141 -0.33712 -0.32792 -0.31279 -0.28281 -0.26262 -0.25309 -0.02943 -0.01545 0.00046 0.00442 0.01146 0.01493 0.02734 0.03287 0.03676 0.04280 0.04943 0.05048 0.05515 0.05715 0.06167 0.07070 0.07587 0.07775 0.08417 0.08859 0.09563 0.09670 0.10114 0.10442 0.11349 0.11656 0.12572 0.12785 0.13312 0.13842 0.14766 0.15402 0.15531 0.15878 0.16430 0.16812 0.17487 0.18440 0.18779 0.19554 0.19998 0.20599 0.20746 0.21441 0.21944 0.22535 0.23090 0.23801 0.24320 0.25589 0.26160 0.26171 0.26499 0.27746 0.28588 0.28917 0.29615 0.29823 0.30499 0.30826 0.31303 0.31921 0.32232 0.32629 0.34187 0.34441 0.34861 0.35133 0.36415 0.37866 0.38158 0.38606 0.39177 0.41073 0.41743 0.42307 0.43521 0.44566 0.46142 0.46497 0.47356 0.48919 0.49831 0.51504 0.52527 0.53000 0.53431 0.55997 0.57206 0.57332 0.60363 0.61295 0.62088 0.62975 0.63353 0.64084 0.65053 0.66421 0.67426 0.68014 0.69668 0.70134 0.71087 0.71684 0.72514 0.73721 0.74549 0.76710 0.78660 0.80683 0.82385 0.86192 0.87095 0.88811 0.90167 0.91236 0.92454 0.93592 0.95228 0.97908 0.99872 1.01732 1.02980 1.04692 1.05165 1.08227 1.08871 1.09207 1.10335 1.11294 1.13072 1.16673 1.17439 1.18588 1.19931 1.20833 1.21091 1.21450 1.23415 1.25121 1.27108 1.29031 1.30920 1.33826 1.35711 1.37894 1.40302 1.42194 1.43757 1.46585 1.50373 1.52105 1.52725 1.54040 1.54638 1.54840 1.55489 1.55998 1.56759 1.58711 1.59184 1.60787 1.62279 1.64402 1.65600 1.66156 1.66896 1.67293 1.68825 1.70632 1.71191 1.73049 1.73522 1.76560 1.77269 1.78315 1.79177 1.82170 1.86071 1.87176 1.87652 1.90665 1.92253 1.93714 1.97728 1.99296 1.99879 2.03919 2.06179 2.09835 2.10620 2.12866 2.15106 2.16080 2.17283 2.17788 2.23850 2.29117 2.36608 2.40850 2.41925 2.42622 2.45035 2.46092 2.47002 2.48085 2.48399 2.50111 2.51714 2.52642 2.54168 2.55732 2.56976 2.59266 2.60821 2.61953 2.64456 2.67326 2.73320 2.75396 2.76765 2.79652 2.82213 2.82631 2.84408 2.86054 2.87155 2.88869 2.91578 2.93198 2.94392 2.95418 2.96478 2.96678 2.98731 3.02038 3.05845 3.07409 3.08645 3.09237 3.10217 3.18440 3.20962 3.23387 3.36650 3.39362 3.41369 3.55958 3.57541 3.63016 3.75857 3.76755 3.77059 3.78984 3.79684 3.79999 3.83354 3.87700 3.97296 3.98383 4.00887 4.12818 4.83794 4.94140 4.97583 5.02566 5.03076 5.05066 5.07703 5.11862 5.15991 5.23698 5.24276 5.45699 5.47786 5.78518 7.26673 7.93772 13.94116 13.96862 14.09670 17.33618 17.45137 17.46933 23.82256 23.87127 23.88446 23.88656 23.93173 35.59273 49.87188 49.88074 49.92096 50.03171 163.37662 189.12715 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 P O O O O N C C C C C H H H H H H H H H H H H 0.097326 -0.010336 -0.081784 -0.209166 -0.300351 -0.349939 -0.165928 -0.465416 -0.020031 -0.257939 -0.253549 -0.273230 0.225241 0.248207 0.301413 0.190048 0.178607 0.168005 0.166745 0.171391 0.183567 0.151991 0.139134 0.165995 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 S P O O O O N C C C C C 0.097326 -0.010336 -0.081784 -0.209166 -0.300351 -0.349939 0.135485 0.008032 -0.020031 0.278720 0.268154 0.183890 -0.00000 -1.48225741e+00 1.32504705e-01 -6.00538965e-02 1.36723131e+02 1.58999688e+00 1.18296247e+02 2.13985684e+00 -4.16473862e+00 1.12188348e+02 -9.4628 -3.0100 -0.7526 -0.0018 0.0016 0.0018 21.9047 49.3758 56.8851 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 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AuxInfo=1/0/N:8;9;10;11;12;7;3;4;5;6;2;1;13;14;15;16;17;18;19;20;21;22;23;24/rA:24nS0P0O0O0O0O0N0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.3627,-1.3965,-.6139;.9998,.4759,.1495;.4342,1.635,-.7921;2.5662,.5105,-.2127;.6258,.6761,1.571;-3.1153,-1.198,-.5149;-2.3097,.2864,1.016;-1.0337,-1.7305,.5609;-2.2602,-.8581,.2896;.6305,1.6653,-2.223;3.5186,-.2493,.5669;-3.3413,1.2848,.7833;-1.3056,-2.7654,.3596;-.652,-1.6307,1.5761;-1.4882,.5532,1.5468;.1797,.7828,-2.6832;1.6956,1.7167,-2.4556;.1251,2.5632,-2.5721;4.4946,-.0364,.1359;3.3023,-1.3178,.4926;3.4882,.0689,1.6102;-3.1079,1.9074,-.0871;-3.4273,1.9217,1.6642;-4.2925,.7849,.602; Gaussian 16 24-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 66 C1[X(C5H12NO4PS)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 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 0 201.0965609999999 AuxInfo=1/0/N:8;9;10;11;12;7;3;4;5;6;2;1;13;14;15;16;17;18;19;20;21;22;23;24/rA:24nS0P0O0O0O0O0N0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.3627,-1.3965,-.6139;.9998,.4759,.1495;.4342,1.635,-.7921;2.5662,.5105,-.2127;.6258,.6761,1.571;-3.1153,-1.198,-.5149;-2.3097,.2864,1.016;-1.0337,-1.7305,.5609;-2.2602,-.8581,.2896;.6305,1.6653,-2.223;3.5186,-.2493,.5669;-3.3413,1.2849,.7833;-1.3056,-2.7654,.3596;-.652,-1.6307,1.5761;-1.4882,.5532,1.5468;.1797,.7828,-2.6832;1.6956,1.7167,-2.4556;.1251,2.5632,-2.5721;4.4946,-.0364,.1359;3.3023,-1.3178,.4926;3.4882,.0689,1.6102;-3.1079,1.9074,-.0871;-3.4273,1.9217,1.6642;-4.2925,.7849,.602; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction Omethoate CONF1 gas 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 31 16 16 16 16 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 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 1 0 0 0 0 2 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 12.9400000 5.6000000 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 364 A 352 A 352 556 364 56 56 1049.0062923481 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 -0.0239705822 0.000000 2.120071 0.000000 3.037647 1.596907 0.000000 2.941631 1.608134 2.479064 0.000000 3.023087 1.483425 2.557459 2.640813 0.000000 3.485061 4.491882 4.549910 5.940502 4.675411 0.000000 3.553927 3.426226 3.552035 5.033279 3.012831 2.279497 0.000000 1.855190 3.028609 3.913075 4.310442 3.092940 2.402875 2.429580 0.000000 2.825919 3.525118 3.826947 5.041760 3.510704 1.222280 1.356445 1.529332 0.000000 3.469263 2.679545 1.444610 3.020301 3.920857 5.014630 4.586603 4.695851 4.586560 0.000000 3.559522 2.654213 3.861518 1.446411 3.198911 6.788160 5.870077 4.787268 5.817413 4.448681 0.000000 4.781442 4.461098 4.106030 6.040761 4.090185 2.810883 1.454459 3.803525 2.450492 4.995808 7.032779 0.000000 2.367442 3.983091 4.870032 5.103925 4.128232 2.548803 3.279083 1.088818 2.133988 5.481722 5.444920 4.552834 0.000000 2.425018 3.033366 4.177721 4.259267 2.637110 3.259968 2.595513 1.089193 2.199605 5.190540 4.507898 4.044922 1.787396 0.000000 3.449115 2.854588 3.215099 4.419977 2.117798 3.156713 1.013765 2.528620 2.041654 4.465134 5.164620 2.133596 3.529331 2.338709 0.000000 3.010775 2.964939 2.089791 3.445740 4.278846 4.413773 4.486319 4.279343 4.181230 1.092616 4.772486 4.966520 4.904479 4.965689 4.552761 0.000000 3.854962 2.968267 2.089308 2.691416 4.294316 5.950336 5.490033 5.332147 5.460244 1.091497 4.040293 6.004056 6.084564 5.742072 5.245056 1.795013 0.000000 4.423829 3.539630 2.031097 3.967309 4.580077 5.373837 4.897569 5.440030 5.058043 1.087856 5.411048 4.990907 6.247818 5.949794 4.858849 1.784686 1.787958 0.000000 4.414174 3.532222 4.487961 2.034541 4.187424 7.725509 6.868545 5.797689 6.806334 4.836531 1.087925 7.972899 6.414078 5.577079 6.175185 5.218915 4.198056 5.760550 0.000000 3.141968 2.938877 4.312306 2.093325 3.507488 6.497335 5.860210 4.356204 5.585186 4.838640 1.092695 7.141225 4.831831 4.112046 5.249949 4.924325 4.525663 5.877870 1.786281 0.000000 4.106409 2.913971 4.189302 2.089902 2.926265 7.051706 5.832240 4.978590 5.970491 5.040650 1.091208 6.986003 5.707703 4.475592 5.000308 5.467035 4.739096 5.918019 1.788147 1.790711 0.000000 4.820661 4.356361 3.621818 5.844848 4.266837 3.134779 2.117002 4.237497 2.916957 4.312306 6.999268 1.095315 5.028225 4.616895 2.669590 4.337349 5.359126 4.130052 7.850212 7.199239 7.054653 0.000000 5.528567 4.897328 4.585539 6.437124 4.241272 3.818191 2.084150 4.503906 3.313482 5.625110 7.359622 1.090386 5.307809 4.508848 2.376263 5.762584 6.577236 5.565734 8.302227 7.560145 7.159581 1.780221 0.000000 5.282781 5.320536 5.000791 6.912346 5.014062 2.562226 2.086021 4.116813 2.631949 5.743790 7.879368 1.089740 4.645914 4.476256 2.968196 5.549093 6.787854 5.722938 8.837692 7.881288 7.878285 1.771522 1.780243 0.000000 C5H12NO4PS 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 0 201.0965609999999 AuxInfo=1/0/N:8;9;10;11;12;7;3;4;5;6;2;1;13;14;15;16;17;18;19;20;21;22;23;24/rA:24nS0P0O0O0O0O0N0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-.342,-1.2447,.9849;-1.0815,.2385,-.3372;-.7234,1.6786,.2527;-2.6713,.1865,-.1009;-.5946,.0655,-1.7277;3.0939,-.665,1.0509;2.2983,.2086,-.8985;1.1861,-1.7311,.0521;2.2907,-.6763,.1296;-1.0575,2.0947,1.5951;-3.4668,-.8743,-.6789;3.2015,1.3486,-.9073;1.5364,-2.6239,.5675;.8953,-1.9739,-.9691;1.5094,.2106,-1.5351;-.5694,1.4426,2.3234;-2.14,2.0818,1.7346;-.6772,3.1091,1.6939;-4.4955,-.6659,-.3927;-3.1562,-1.8422,-.2781;-3.3677,-.8679,-1.7656;2.8267,2.1621,-.2768;3.3092,1.7112,-1.93;4.1749,1.0403,-.5265; 1.1211476 0.4928162 0.4526408 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= 352 RedAO= T EigKep= 2.61D-05 NBF= 352 NBsUse= 352 1.00D-06 EigRej= -1.00D+00 NBFU= 352 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= 364 364 364 364 364 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -1293.27531407672 -1293.27531408 1 1.290104428034e+03 -5.154431614366e+03 1.522069550489e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324348764 LenY= 11324215827 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. PT56.200S 2024-09-24T00:58:05.000 -88.87406 -77.20195 -19.17900 -19.17487 -19.10905 -19.08866 -14.33723 -10.27574 -10.24884 -10.24529 -10.22385 -10.19937 -7.96062 -6.68416 -5.92420 -5.92084 -5.91457 -4.84659 -4.84575 -4.84456 -1.10731 -1.05981 -1.04125 -0.99683 -0.92450 -0.81299 -0.75416 -0.72492 -0.72098 -0.67526 -0.59491 -0.58104 -0.54291 -0.52411 -0.50490 -0.50006 -0.48498 -0.48100 -0.46723 -0.46240 -0.45430 -0.43022 -0.42315 -0.41517 -0.39951 -0.39151 -0.38285 -0.36992 -0.35758 -0.34141 -0.33712 -0.32792 -0.31279 -0.28281 -0.26262 -0.25309 -0.02943 -0.01545 0.00046 0.00442 0.01146 0.01493 0.02734 0.03287 0.03676 0.04280 0.04943 0.05048 0.05515 0.05715 0.06167 0.07070 0.07587 0.07775 0.08417 0.08859 0.09563 0.09670 0.10114 0.10442 0.11349 0.11656 0.12572 0.12785 0.13312 0.13842 0.14766 0.15402 0.15531 0.15878 0.16430 0.16812 0.17487 0.18440 0.18779 0.19554 0.19998 0.20599 0.20746 0.21441 0.21944 0.22535 0.23090 0.23801 0.24320 0.25589 0.26160 0.26171 0.26499 0.27746 0.28588 0.28917 0.29615 0.29823 0.30499 0.30826 0.31303 0.31921 0.32232 0.32629 0.34187 0.34441 0.34861 0.35133 0.36415 0.37866 0.38158 0.38606 0.39177 0.41073 0.41743 0.42307 0.43521 0.44566 0.46142 0.46497 0.47356 0.48919 0.49831 0.51504 0.52527 0.53000 0.53431 0.55997 0.57206 0.57332 0.60363 0.61295 0.62088 0.62975 0.63353 0.64084 0.65053 0.66421 0.67426 0.68014 0.69668 0.70134 0.71087 0.71684 0.72514 0.73721 0.74549 0.76710 0.78660 0.80683 0.82385 0.86192 0.87095 0.88811 0.90167 0.91236 0.92454 0.93592 0.95228 0.97908 0.99872 1.01732 1.02980 1.04692 1.05165 1.08227 1.08871 1.09207 1.10335 1.11294 1.13072 1.16673 1.17439 1.18588 1.19931 1.20833 1.21091 1.21450 1.23415 1.25121 1.27108 1.29031 1.30920 1.33826 1.35711 1.37894 1.40302 1.42194 1.43757 1.46585 1.50373 1.52105 1.52725 1.54040 1.54638 1.54840 1.55489 1.55998 1.56759 1.58711 1.59184 1.60787 1.62279 1.64402 1.65600 1.66156 1.66896 1.67293 1.68825 1.70633 1.71191 1.73049 1.73522 1.76560 1.77269 1.78315 1.79177 1.82170 1.86071 1.87176 1.87652 1.90665 1.92253 1.93714 1.97728 1.99296 1.99879 2.03919 2.06179 2.09835 2.10620 2.12866 2.15106 2.16080 2.17283 2.17788 2.23850 2.29117 2.36608 2.40850 2.41925 2.42622 2.45035 2.46092 2.47002 2.48085 2.48399 2.50111 2.51714 2.52642 2.54168 2.55732 2.56976 2.59266 2.60821 2.61953 2.64456 2.67326 2.73320 2.75396 2.76765 2.79652 2.82213 2.82631 2.84408 2.86054 2.87155 2.88869 2.91578 2.93198 2.94392 2.95418 2.96478 2.96678 2.98731 3.02038 3.05845 3.07409 3.08645 3.09237 3.10217 3.18440 3.20962 3.23387 3.36650 3.39362 3.41369 3.55958 3.57541 3.63016 3.75857 3.76755 3.77059 3.78984 3.79684 3.79999 3.83354 3.87700 3.97296 3.98383 4.00887 4.12818 4.83794 4.94140 4.97583 5.02566 5.03076 5.05066 5.07703 5.11862 5.15991 5.23698 5.24276 5.45699 5.47786 5.78518 7.26673 7.93772 13.94116 13.96862 14.09670 17.33618 17.45137 17.46933 23.82256 23.87127 23.88446 23.88656 23.93173 35.59273 49.87188 49.88074 49.92096 50.03171 163.37662 189.12715 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 P O O O O N C C C C C H H H H H H H H H H H H 0.097326 -0.010336 -0.081783 -0.209166 -0.300351 -0.349938 -0.165929 -0.465416 -0.020032 -0.257939 -0.253549 -0.273230 0.225241 0.248207 0.301413 0.190048 0.178606 0.168005 0.166745 0.171391 0.183567 0.151991 0.139134 0.165995 -0.00000 -3.7675 0.3368 -0.1526 3.7856 -85.7304 -79.6234 -90.9625 5.8449 -8.8114 5.6749 -0.2916 5.8154 -5.5237 5.8449 -8.8114 5.6749 -78.3275 7.5960 4.4900 1.5169 7.5447 -37.1293 -11.0960 12.2464 6.5351 -7.1425 -2186.6734 -766.7388 -575.9231 106.7499 -47.9630 -25.5245 22.6686 -17.7639 12.6650 -487.1380 -482.2337 -212.0748 18.5566 -8.0234 4.1392 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTA ALCAMI 2024-09-24T00:00:00.000 0 Wavefunction Omethoate CONF1 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1293.2753141 RMSD=6.432e-09 Dipole=1.456275,0.287244,-0.1224703 Quadrupole=0.1186371,-0.0075855,-0.1110516,-6.6964678,-4.4747662,-5.7030879 PG=C01 [X(C5H12N1O4P1S1)] 0 0.3627142104 -1.3965425649 -0.6139027604 0 0.9997679502 0.4759020475 0.1495209854 0 0.4342099392 1.6350289602 -0.7921159962 0 2.5662064833 0.5104992824 -0.2126506139 0 0.6258453768 0.6761265507 1.5710134568 0 -3.115277839 -1.1979881686 -0.5149307118 0 -2.3096621124 0.2863813791 1.015996655 0 -1.0337285473 -1.7304818777 0.5609000458 0 -2.2601835318 -0.8580968286 0.2895922216 0 0.630462737 1.6652967607 -2.2230130131 0 3.5186402533 -0.2493224013 0.5668656746 0 -3.3413479237 1.2848495873 0.7833269003 0 -1.3056231474 -2.7654043116 0.359570194 0 -0.6520162245 -1.6306883292 1.5761228435 0 -1.4882440972 0.5532133006 1.5468375659 0 0.1796778893 0.7827675152 -2.683171409 0 1.6956438952 1.7166575248 -2.4556451972 0 0.1250814785 2.5631574204 -2.5721083919 0 4.4946183185 -0.0363780642 0.1359346907 0 3.3023471779 -1.3178174439 0.4925896325 0 3.4881554887 0.0689426865 1.6101840282 0 -3.107858636 1.9074446907 -0.0870593287 0 -3.4273267587 1.9217201175 1.6642043781 0 -4.2924839981 0.7848652767 0.6019758744 Gaussian 16 24-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 66 C1[X(C5H12NO4PS)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=checkguess=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 0 201.0965609999999 AuxInfo=1/0/N:8;9;10;11;12;7;3;4;5;6;2;1;13;14;15;16;17;18;19;20;21;22;23;24/rA:24nS0P0O0O0O0O0N0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.3627,-1.3965,-.6139;.9998,.4759,.1495;.4342,1.635,-.7921;2.5662,.5105,-.2127;.6258,.6761,1.571;-3.1153,-1.198,-.5149;-2.3097,.2864,1.016;-1.0337,-1.7305,.5609;-2.2602,-.8581,.2896;.6305,1.6653,-2.223;3.5186,-.2493,.5669;-3.3413,1.2849,.7833;-1.3056,-2.7654,.3596;-.652,-1.6307,1.5761;-1.4882,.5532,1.5468;.1797,.7828,-2.6832;1.6956,1.7167,-2.4556;.1251,2.5632,-2.5721;4.4946,-.0364,.1359;3.3023,-1.3178,.4926;3.4882,.0689,1.6102;-3.1079,1.9074,-.0871;-3.4273,1.9217,1.6642;-4.2925,.7849,.602; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 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=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 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 Omethoate CONF1 gas 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 31 16 16 16 16 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 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 1 0 0 0 0 2 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 12.9400000 5.6000000 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 364 A 352 A 352 556 364 56 56 1049.0062923481 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 -0.0239705822 0.000000 2.120071 0.000000 3.037647 1.596907 0.000000 2.941631 1.608134 2.479064 0.000000 3.023087 1.483425 2.557459 2.640813 0.000000 3.485061 4.491882 4.549910 5.940502 4.675411 0.000000 3.553927 3.426226 3.552035 5.033279 3.012831 2.279497 0.000000 1.855190 3.028609 3.913075 4.310442 3.092940 2.402875 2.429580 0.000000 2.825919 3.525118 3.826947 5.041760 3.510704 1.222280 1.356445 1.529332 0.000000 3.469263 2.679545 1.444610 3.020301 3.920857 5.014630 4.586603 4.695851 4.586560 0.000000 3.559522 2.654213 3.861518 1.446411 3.198911 6.788160 5.870077 4.787268 5.817413 4.448681 0.000000 4.781442 4.461098 4.106030 6.040761 4.090185 2.810883 1.454459 3.803525 2.450492 4.995808 7.032779 0.000000 2.367442 3.983091 4.870032 5.103925 4.128232 2.548803 3.279083 1.088818 2.133988 5.481722 5.444920 4.552834 0.000000 2.425018 3.033366 4.177721 4.259267 2.637110 3.259968 2.595513 1.089193 2.199605 5.190540 4.507898 4.044922 1.787396 0.000000 3.449115 2.854588 3.215099 4.419977 2.117798 3.156713 1.013765 2.528620 2.041654 4.465134 5.164620 2.133596 3.529331 2.338709 0.000000 3.010775 2.964939 2.089791 3.445740 4.278846 4.413773 4.486319 4.279343 4.181230 1.092616 4.772486 4.966520 4.904479 4.965689 4.552761 0.000000 3.854962 2.968267 2.089308 2.691416 4.294316 5.950336 5.490033 5.332147 5.460244 1.091497 4.040293 6.004056 6.084564 5.742072 5.245056 1.795013 0.000000 4.423829 3.539630 2.031097 3.967309 4.580077 5.373837 4.897569 5.440030 5.058043 1.087856 5.411048 4.990907 6.247818 5.949794 4.858849 1.784686 1.787958 0.000000 4.414174 3.532222 4.487961 2.034541 4.187424 7.725509 6.868545 5.797689 6.806334 4.836531 1.087925 7.972899 6.414078 5.577079 6.175185 5.218915 4.198056 5.760550 0.000000 3.141968 2.938877 4.312306 2.093325 3.507488 6.497335 5.860210 4.356204 5.585186 4.838640 1.092695 7.141225 4.831831 4.112046 5.249949 4.924325 4.525663 5.877870 1.786281 0.000000 4.106409 2.913971 4.189302 2.089902 2.926265 7.051706 5.832240 4.978590 5.970491 5.040650 1.091208 6.986003 5.707703 4.475592 5.000308 5.467035 4.739096 5.918019 1.788147 1.790711 0.000000 4.820661 4.356361 3.621818 5.844848 4.266837 3.134779 2.117002 4.237497 2.916957 4.312306 6.999268 1.095315 5.028225 4.616895 2.669590 4.337349 5.359126 4.130052 7.850212 7.199239 7.054653 0.000000 5.528567 4.897328 4.585539 6.437124 4.241272 3.818191 2.084150 4.503906 3.313482 5.625110 7.359622 1.090386 5.307809 4.508848 2.376263 5.762584 6.577236 5.565734 8.302227 7.560145 7.159581 1.780221 0.000000 5.282781 5.320536 5.000791 6.912346 5.014062 2.562226 2.086021 4.116813 2.631949 5.743790 7.879368 1.089740 4.645914 4.476256 2.968196 5.549093 6.787854 5.722938 8.837692 7.881288 7.878285 1.771522 1.780243 0.000000 C5H12NO4PS 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 0 201.0965609999999 AuxInfo=1/0/N:8;9;10;11;12;7;3;4;5;6;2;1;13;14;15;16;17;18;19;20;21;22;23;24/rA:24nS0P0O0O0O0O0N0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-.342,-1.2447,.9849;-1.0815,.2385,-.3372;-.7234,1.6786,.2527;-2.6713,.1865,-.1009;-.5946,.0655,-1.7277;3.0939,-.665,1.0509;2.2983,.2086,-.8985;1.1861,-1.7311,.0521;2.2907,-.6763,.1296;-1.0575,2.0947,1.5951;-3.4668,-.8743,-.6789;3.2015,1.3486,-.9073;1.5364,-2.6239,.5675;.8953,-1.9739,-.9691;1.5094,.2106,-1.5351;-.5694,1.4426,2.3234;-2.14,2.0818,1.7346;-.6772,3.1091,1.6939;-4.4955,-.6659,-.3927;-3.1562,-1.8422,-.2781;-3.3677,-.8679,-1.7656;2.8267,2.1621,-.2768;3.3092,1.7112,-1.93;4.1749,1.0403,-.5265; 1.1211476 0.4928162 0.4526408 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= 352 RedAO= T EigKep= 2.61D-05 NBF= 352 NBsUse= 352 1.00D-06 EigRej= -1.00D+00 NBFU= 352 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= 364 364 364 364 364 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -1293.27531407672 -1293.27531408 1 1.290104428034e+03 -5.154431614366e+03 1.522069550489e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324348764 LenY= 11324215827 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.9053 252.76 0.0066 0.000 55 57 0.22118 56 57 0.63224 -1293.09504776 2 Singlet-A 5.4600 227.08 0.0009 0.000 54 57 0.40964 55 58 0.11112 56 57 0.15422 56 58 0.48129 56 60 -0.10177 3 Singlet-A 5.6190 220.65 0.0149 0.000 54 57 0.16554 55 57 0.62324 55 58 0.15987 56 57 -0.20935 4 Singlet-A 5.7889 214.18 0.0046 0.000 54 57 0.51511 55 57 -0.14602 56 58 -0.44117 5 Singlet-A 6.0690 204.29 0.0207 0.000 55 57 -0.12540 55 58 0.64552 56 58 -0.15947 6 Singlet-A 6.1639 201.15 0.0146 0.000 54 58 0.34452 56 57 -0.10879 56 59 0.32906 56 60 0.17047 56 61 0.37091 56 62 -0.13179 56 63 0.11496 7 Singlet-A 6.3471 195.34 0.0101 0.000 54 58 -0.29023 56 59 0.46824 56 60 -0.37049 56 61 0.11888 8 Singlet-A 6.3865 194.13 0.0069 0.000 54 58 -0.42130 55 58 0.10373 56 59 0.18370 56 60 0.46732 56 62 -0.13274 9 Singlet-A 6.4766 191.43 0.0026 0.000 54 58 -0.24152 54 59 -0.11212 55 60 0.14438 55 61 -0.13603 56 58 0.11572 56 59 -0.28551 56 61 0.50602 10 Singlet-A 6.5684 188.76 0.0006 0.000 54 58 -0.10781 55 59 0.41118 55 60 -0.12204 55 61 0.46388 56 59 -0.14099 56 60 -0.14682 56 62 -0.14519 PT2561.500S 2024-09-24T01:03:27.000 -88.87406 -77.20195 -19.17900 -19.17487 -19.10905 -19.08866 -14.33723 -10.27574 -10.24884 -10.24529 -10.22385 -10.19937 -7.96062 -6.68416 -5.92420 -5.92084 -5.91457 -4.84659 -4.84575 -4.84456 -1.10731 -1.05981 -1.04125 -0.99683 -0.92450 -0.81299 -0.75416 -0.72492 -0.72098 -0.67526 -0.59491 -0.58104 -0.54291 -0.52411 -0.50490 -0.50006 -0.48498 -0.48100 -0.46723 -0.46240 -0.45430 -0.43022 -0.42315 -0.41517 -0.39951 -0.39151 -0.38285 -0.36992 -0.35758 -0.34141 -0.33712 -0.32792 -0.31279 -0.28281 -0.26262 -0.25309 -0.02943 -0.01545 0.00046 0.00442 0.01146 0.01493 0.02734 0.03287 0.03676 0.04280 0.04943 0.05048 0.05515 0.05715 0.06167 0.07070 0.07587 0.07775 0.08417 0.08859 0.09563 0.09670 0.10114 0.10442 0.11349 0.11656 0.12572 0.12785 0.13312 0.13842 0.14766 0.15402 0.15531 0.15878 0.16430 0.16812 0.17487 0.18440 0.18779 0.19554 0.19998 0.20599 0.20746 0.21441 0.21944 0.22535 0.23090 0.23801 0.24320 0.25589 0.26160 0.26171 0.26499 0.27746 0.28588 0.28917 0.29615 0.29823 0.30499 0.30826 0.31303 0.31921 0.32232 0.32629 0.34187 0.34441 0.34861 0.35133 0.36415 0.37866 0.38158 0.38606 0.39177 0.41073 0.41743 0.42307 0.43521 0.44566 0.46142 0.46497 0.47356 0.48919 0.49831 0.51504 0.52527 0.53000 0.53431 0.55997 0.57206 0.57332 0.60363 0.61295 0.62088 0.62975 0.63353 0.64084 0.65053 0.66421 0.67426 0.68014 0.69668 0.70134 0.71087 0.71684 0.72514 0.73721 0.74549 0.76710 0.78660 0.80683 0.82385 0.86192 0.87095 0.88811 0.90167 0.91236 0.92454 0.93592 0.95228 0.97908 0.99872 1.01732 1.02980 1.04692 1.05165 1.08227 1.08871 1.09207 1.10335 1.11294 1.13072 1.16673 1.17439 1.18588 1.19931 1.20833 1.21091 1.21450 1.23415 1.25121 1.27108 1.29031 1.30920 1.33826 1.35711 1.37894 1.40302 1.42194 1.43757 1.46585 1.50373 1.52105 1.52725 1.54040 1.54638 1.54840 1.55489 1.55998 1.56759 1.58711 1.59184 1.60787 1.62279 1.64402 1.65600 1.66156 1.66896 1.67293 1.68825 1.70633 1.71191 1.73049 1.73522 1.76560 1.77269 1.78315 1.79177 1.82170 1.86071 1.87176 1.87652 1.90665 1.92253 1.93714 1.97728 1.99296 1.99879 2.03919 2.06179 2.09835 2.10620 2.12866 2.15106 2.16080 2.17283 2.17788 2.23850 2.29117 2.36608 2.40850 2.41925 2.42622 2.45035 2.46092 2.47002 2.48085 2.48399 2.50111 2.51714 2.52642 2.54168 2.55732 2.56976 2.59266 2.60821 2.61953 2.64456 2.67326 2.73320 2.75396 2.76765 2.79652 2.82213 2.82631 2.84408 2.86054 2.87155 2.88869 2.91578 2.93198 2.94392 2.95418 2.96478 2.96678 2.98731 3.02038 3.05845 3.07409 3.08645 3.09237 3.10217 3.18440 3.20962 3.23387 3.36650 3.39362 3.41369 3.55958 3.57541 3.63016 3.75857 3.76755 3.77059 3.78984 3.79684 3.79999 3.83354 3.87700 3.97296 3.98383 4.00887 4.12818 4.83794 4.94140 4.97583 5.02566 5.03076 5.05066 5.07703 5.11862 5.15991 5.23698 5.24276 5.45699 5.47786 5.78518 7.26673 7.93772 13.94116 13.96862 14.09670 17.33618 17.45137 17.46933 23.82256 23.87127 23.88446 23.88656 23.93173 35.59273 49.87188 49.88074 49.92096 50.03171 163.37662 189.12715 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 P O O O O N C C C C C H H H H H H H H H H H H 0.097326 -0.010336 -0.081783 -0.209166 -0.300351 -0.349938 -0.165929 -0.465416 -0.020032 -0.257939 -0.253549 -0.273230 0.225241 0.248207 0.301413 0.190048 0.178606 0.168005 0.166745 0.171391 0.183567 0.151991 0.139134 0.165995 0.00000 -3.7675 0.3368 -0.1526 3.7856 -85.7304 -79.6234 -90.9625 5.8449 -8.8114 5.6749 -0.2916 5.8154 -5.5237 5.8449 -8.8114 5.6749 -78.3275 7.5960 4.4900 1.5169 7.5447 -37.1293 -11.0960 12.2464 6.5351 -7.1425 -2186.6734 -766.7388 -575.9231 106.7499 -47.9630 -25.5245 22.6686 -17.7639 12.6650 -487.1380 -482.2337 -212.0748 18.5566 -8.0234 4.1392 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTA ALCAMI 2024-09-24T00:00:00.000 0 Electronic spectrum Omethoate CONF1 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1293.2753141 RMSD=6.434e-09 PG=C01 [X(C5H12N1O4P1S1)] 0 0.3627142104 -1.3965425649 -0.6139027604 0 0.9997679502 0.4759020475 0.1495209854 0 0.4342099392 1.6350289602 -0.7921159962 0 2.5662064833 0.5104992824 -0.2126506139 0 0.6258453768 0.6761265507 1.5710134568 0 -3.115277839 -1.1979881686 -0.5149307118 0 -2.3096621124 0.2863813791 1.015996655 0 -1.0337285473 -1.7304818777 0.5609000458 0 -2.2601835318 -0.8580968286 0.2895922216 0 0.630462737 1.6652967607 -2.2230130131 0 3.5186402533 -0.2493224013 0.5668656746 0 -3.3413479237 1.2848495873 0.7833269003 0 -1.3056231474 -2.7654043116 0.359570194 0 -0.6520162245 -1.6306883292 1.5761228435 0 -1.4882440972 0.5532133006 1.5468375659 0 0.1796778893 0.7827675152 -2.683171409 0 1.6956438952 1.7166575248 -2.4556451972 0 0.1250814785 2.5631574204 -2.5721083919 0 4.4946183185 -0.0363780642 0.1359346907 0 3.3023471779 -1.3178174439 0.4925896325 0 3.4881554887 0.0689426865 1.6101840282 0 -3.107858636 1.9074446907 -0.0870593287 0 -3.4273267587 1.9217201175 1.6642043781 0 -4.2924839981 0.7848652767 0.6019758744 Gaussian 16 24-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 66 C1[X(C5H12NO4PS)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=checkguess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 201.0965609999999 AuxInfo=1/0/N:8;9;10;11;12;7;3;4;5;6;2;1;13;14;15;16;17;18;19;20;21;22;23;24/rA:24nS0P0O0O0O0O0N0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.3627,-1.3965,-.6139;.9998,.4759,.1495;.4342,1.635,-.7921;2.5662,.5105,-.2127;.6258,.6761,1.571;-3.1153,-1.198,-.5149;-2.3097,.2864,1.016;-1.0337,-1.7305,.5609;-2.2602,-.8581,.2896;.6305,1.6653,-2.223;3.5186,-.2493,.5669;-3.3413,1.2849,.7833;-1.3056,-2.7654,.3596;-.652,-1.6307,1.5761;-1.4882,.5532,1.5468;.1797,.7828,-2.6832;1.6956,1.7167,-2.4556;.1251,2.5632,-2.5721;4.4946,-.0364,.1359;3.3023,-1.3178,.4926;3.4882,.0689,1.6102;-3.1079,1.9074,-.0871;-3.4273,1.9217,1.6642;-4.2925,.7849,.602; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point Omethoate CONF1 gas 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 31 16 16 16 16 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 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 1 0 0 0 0 2 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 12.9400000 5.6000000 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 664 A 592 A 592 856 664 56 56 1049.0062923481 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 -0.0239705822 0.000000 2.120071 0.000000 3.037647 1.596907 0.000000 2.941631 1.608134 2.479064 0.000000 3.023087 1.483425 2.557459 2.640813 0.000000 3.485061 4.491882 4.549910 5.940502 4.675411 0.000000 3.553927 3.426226 3.552035 5.033279 3.012831 2.279497 0.000000 1.855190 3.028609 3.913075 4.310442 3.092940 2.402875 2.429580 0.000000 2.825919 3.525118 3.826947 5.041760 3.510704 1.222280 1.356445 1.529332 0.000000 3.469263 2.679545 1.444610 3.020301 3.920857 5.014630 4.586603 4.695851 4.586560 0.000000 3.559522 2.654213 3.861518 1.446411 3.198911 6.788160 5.870077 4.787268 5.817413 4.448681 0.000000 4.781442 4.461098 4.106030 6.040761 4.090185 2.810883 1.454459 3.803525 2.450492 4.995808 7.032779 0.000000 2.367442 3.983091 4.870032 5.103925 4.128232 2.548803 3.279083 1.088818 2.133988 5.481722 5.444920 4.552834 0.000000 2.425018 3.033366 4.177721 4.259267 2.637110 3.259968 2.595513 1.089193 2.199605 5.190540 4.507898 4.044922 1.787396 0.000000 3.449115 2.854588 3.215099 4.419977 2.117798 3.156713 1.013765 2.528620 2.041654 4.465134 5.164620 2.133596 3.529331 2.338709 0.000000 3.010775 2.964939 2.089791 3.445740 4.278846 4.413773 4.486319 4.279343 4.181230 1.092616 4.772486 4.966520 4.904479 4.965689 4.552761 0.000000 3.854962 2.968267 2.089308 2.691416 4.294316 5.950336 5.490033 5.332147 5.460244 1.091497 4.040293 6.004056 6.084564 5.742072 5.245056 1.795013 0.000000 4.423829 3.539630 2.031097 3.967309 4.580077 5.373837 4.897569 5.440030 5.058043 1.087856 5.411048 4.990907 6.247818 5.949794 4.858849 1.784686 1.787958 0.000000 4.414174 3.532222 4.487961 2.034541 4.187424 7.725509 6.868545 5.797689 6.806334 4.836531 1.087925 7.972899 6.414078 5.577079 6.175185 5.218915 4.198056 5.760550 0.000000 3.141968 2.938877 4.312306 2.093325 3.507488 6.497335 5.860210 4.356204 5.585186 4.838640 1.092695 7.141225 4.831831 4.112046 5.249949 4.924325 4.525663 5.877870 1.786281 0.000000 4.106409 2.913971 4.189302 2.089902 2.926265 7.051706 5.832240 4.978590 5.970491 5.040650 1.091208 6.986003 5.707703 4.475592 5.000308 5.467035 4.739096 5.918019 1.788147 1.790711 0.000000 4.820661 4.356361 3.621818 5.844848 4.266837 3.134779 2.117002 4.237497 2.916957 4.312306 6.999268 1.095315 5.028225 4.616895 2.669590 4.337349 5.359126 4.130052 7.850212 7.199239 7.054653 0.000000 5.528567 4.897328 4.585539 6.437124 4.241272 3.818191 2.084150 4.503906 3.313482 5.625110 7.359622 1.090386 5.307809 4.508848 2.376263 5.762584 6.577236 5.565734 8.302227 7.560145 7.159581 1.780221 0.000000 5.282781 5.320536 5.000791 6.912346 5.014062 2.562226 2.086021 4.116813 2.631949 5.743790 7.879368 1.089740 4.645914 4.476256 2.968196 5.549093 6.787854 5.722938 8.837692 7.881288 7.878285 1.771522 1.780243 0.000000 C5H12NO4PS 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 0 201.0965609999999 AuxInfo=1/0/N:8;9;10;11;12;7;3;4;5;6;2;1;13;14;15;16;17;18;19;20;21;22;23;24/rA:24nS0P0O0O0O0O0N0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-.342,-1.2447,.9849;-1.0815,.2385,-.3372;-.7234,1.6786,.2527;-2.6713,.1865,-.1009;-.5946,.0655,-1.7277;3.0939,-.665,1.0509;2.2983,.2086,-.8985;1.1861,-1.7311,.0521;2.2907,-.6763,.1296;-1.0575,2.0947,1.5951;-3.4668,-.8743,-.6789;3.2015,1.3486,-.9073;1.5364,-2.6239,.5675;.8953,-1.9739,-.9691;1.5094,.2106,-1.5351;-.5694,1.4426,2.3234;-2.14,2.0818,1.7346;-.6772,3.1091,1.6939;-4.4955,-.6659,-.3927;-3.1562,-1.8422,-.2781;-3.3677,-.8679,-1.7656;2.8267,2.1621,-.2768;3.3092,1.7112,-1.93;4.1749,1.0403,-.5265; 1.1211476 0.4928162 0.4526408 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= 592 RedAO= T EigKep= 1.67D-05 NBF= 592 NBsUse= 592 1.00D-06 EigRej= -1.00D+00 NBFU= 592 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= 664 664 664 664 664 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -1293.27876983295 -1293.35385476170 -0.075084928750 -1293.35193696904 0.001917792654 -1293.35589772184 -0.003960752796 -1293.35595327324 -0.000055551402 -1293.35597350577 -0.000020232530 -1293.35597449408 -0.000000988311 -1293.35597461040 -0.000000116316 -1293.35597463798 -0.000000027583 -1293.35597463986 -0.000000001882 -1293.35597464014 -0.000000000281 -1293.35597464019 -0.000000000047 -1293.35597464 12 1.289825036025e+03 -5.154806838457e+03 1.522643506025e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323727476 LenY= 11323285916 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. PT2647.600S 2024-09-24T01:08:59.000 -88.87128 -77.18503 -19.17745 -19.17368 -19.10517 -19.08733 -14.33561 -10.27255 -10.24520 -10.24291 -10.22032 -10.19753 -7.95687 -6.66314 -5.92004 -5.91701 -5.91175 -4.82605 -4.82541 -4.82349 -1.09933 -1.05422 -1.03714 -0.98733 -0.92187 -0.80796 -0.74892 -0.72163 -0.71786 -0.67154 -0.59112 -0.57821 -0.53847 -0.52082 -0.50192 -0.49728 -0.48285 -0.47928 -0.46560 -0.45948 -0.45268 -0.42742 -0.42055 -0.41279 -0.39740 -0.38966 -0.38063 -0.36913 -0.35559 -0.33997 -0.33579 -0.32646 -0.31106 -0.28171 -0.26202 -0.25215 -0.03035 -0.01370 0.00168 0.00371 0.01068 0.01453 0.02653 0.03128 0.03595 0.04148 0.04724 0.04840 0.05385 0.05580 0.05939 0.06826 0.07396 0.07519 0.08200 0.08689 0.09289 0.09457 0.09909 0.10222 0.11120 0.11516 0.12253 0.12525 0.13056 0.13429 0.14328 0.14903 0.15100 0.15307 0.15891 0.16506 0.16994 0.17689 0.17976 0.18930 0.19329 0.20054 0.20187 0.20657 0.21029 0.21903 0.22103 0.22726 0.22798 0.23968 0.24177 0.24902 0.25289 0.25531 0.26413 0.27028 0.27390 0.27948 0.28413 0.28458 0.29133 0.29347 0.30173 0.30528 0.30816 0.31408 0.31428 0.32223 0.32511 0.33242 0.34402 0.34493 0.35259 0.36078 0.36309 0.36482 0.37732 0.38021 0.38798 0.38938 0.40106 0.40652 0.42154 0.42646 0.43282 0.44038 0.44535 0.44862 0.45484 0.46291 0.47155 0.48061 0.48159 0.48875 0.49626 0.49867 0.50210 0.51697 0.51945 0.52612 0.53429 0.53819 0.55507 0.55922 0.57536 0.59136 0.59893 0.60798 0.61609 0.62297 0.62794 0.63773 0.63871 0.64938 0.65319 0.66290 0.66434 0.66932 0.67743 0.68484 0.69100 0.69762 0.70253 0.70553 0.72001 0.72320 0.73320 0.74639 0.75727 0.76146 0.77739 0.78169 0.79120 0.79646 0.80813 0.81565 0.82887 0.83081 0.84109 0.84575 0.85401 0.87761 0.88680 0.89440 0.89734 0.90783 0.91292 0.92946 0.93259 0.94017 0.96624 0.97487 0.98414 0.98917 0.99486 1.00405 1.01263 1.01731 1.01930 1.03259 1.03868 1.05070 1.05987 1.06167 1.07093 1.07625 1.08024 1.08697 1.09978 1.10262 1.11131 1.11389 1.12421 1.12636 1.13119 1.13973 1.14333 1.14961 1.15666 1.16399 1.16962 1.18399 1.18690 1.19429 1.19887 1.20848 1.21089 1.21549 1.22966 1.23856 1.25448 1.25893 1.26265 1.27123 1.28499 1.29016 1.29619 1.31063 1.31398 1.32008 1.32757 1.32777 1.34284 1.34956 1.35335 1.37022 1.37135 1.37841 1.38663 1.39977 1.40282 1.41766 1.42696 1.43928 1.45945 1.46775 1.47767 1.48482 1.49220 1.51399 1.52129 1.53230 1.54086 1.55278 1.55758 1.61395 1.61853 1.62924 1.65394 1.68938 1.70279 1.71856 1.74165 1.76850 1.78196 1.79853 1.81712 1.82023 1.85169 1.85911 1.86531 1.87997 1.88752 1.90818 1.91804 1.92643 1.94253 1.95225 1.95725 1.97305 1.97626 1.98373 1.99327 2.00850 2.01421 2.02385 2.04152 2.05480 2.06809 2.07400 2.08937 2.09868 2.10864 2.13307 2.13836 2.16151 2.17003 2.20327 2.22877 2.24930 2.25548 2.27322 2.29892 2.30657 2.31555 2.33195 2.34790 2.38350 2.42613 2.44449 2.47362 2.48174 2.49666 2.53677 2.57153 2.62960 2.67055 2.67917 2.69782 2.71754 2.76051 2.77119 2.78101 2.79006 2.80516 2.81261 2.84354 2.88658 2.89558 2.90314 2.91523 2.91931 2.93495 2.94975 2.95862 2.99095 3.00330 3.02609 3.03430 3.05621 3.05818 3.07376 3.08709 3.12331 3.14864 3.17924 3.21985 3.25024 3.27150 3.28611 3.28729 3.30162 3.31065 3.32360 3.33512 3.33580 3.33874 3.35071 3.36731 3.40279 3.44099 3.46936 3.48605 3.50146 3.51875 3.52368 3.54339 3.54852 3.55893 3.56989 3.57469 3.60027 3.61106 3.61996 3.62430 3.63933 3.64991 3.66924 3.68217 3.69384 3.72661 3.75437 3.76577 3.77485 3.78983 3.79975 3.81302 3.83265 3.83812 3.85251 3.86593 3.89991 3.94530 4.03063 4.06900 4.08751 4.12289 4.14206 4.16152 4.18064 4.20643 4.21620 4.22923 4.23508 4.25318 4.26588 4.26852 4.28209 4.29396 4.29832 4.32386 4.32921 4.37056 4.37646 4.38937 4.39989 4.42003 4.43720 4.44569 4.46387 4.46813 4.47595 4.48350 4.49270 4.50943 4.51343 4.53954 4.58217 4.67131 4.70364 4.71933 4.74102 4.77421 4.79518 4.81242 4.84378 4.86721 4.89680 4.90362 4.93618 4.96484 5.00706 5.03505 5.06432 5.06740 5.09900 5.12458 5.15160 5.16319 5.17333 5.18303 5.19129 5.20716 5.25290 5.25526 5.29085 5.31024 5.32711 5.36307 5.38856 5.40131 5.41193 5.44216 5.46256 5.48077 5.52192 5.56877 5.59451 5.60208 5.62393 5.62656 5.63843 5.64931 5.67228 5.67784 5.72901 5.74654 5.75431 5.76268 5.79133 5.79954 5.80873 5.83133 5.83467 5.86308 5.90712 5.95986 6.03276 6.23349 6.27638 6.33123 6.35811 6.40885 6.46626 6.74984 6.85010 7.12991 7.24971 7.26262 7.28016 7.28802 7.31531 7.32748 7.34214 7.37576 7.40550 7.60835 7.67687 7.76474 7.89230 7.90386 7.91522 7.92279 7.93189 7.95063 7.97945 8.03786 8.08561 8.10199 8.25000 8.28489 8.35713 8.39243 10.40532 10.61037 10.78016 11.17054 11.30115 14.14898 14.21474 14.23166 14.36121 14.37288 14.38417 14.40388 14.41615 14.41799 14.44333 14.45886 14.46144 14.47631 14.49706 14.53349 14.67325 14.70324 14.77949 14.85974 14.88195 14.89434 15.08785 15.10988 17.51554 17.75879 17.90211 24.24511 24.25601 24.26168 24.36205 25.15364 36.12156 50.10917 50.13291 50.14464 50.46470 164.41081 189.36439 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 P O O O O N C C C C C H H H H H H H H H H H H -0.492634 1.145292 -0.430500 -0.533955 -0.513409 -0.755514 -0.704693 -0.387048 0.884724 -0.165610 -0.115168 -0.048223 0.181654 0.208764 0.273695 0.193137 0.167878 0.151973 0.153016 0.176034 0.173142 0.142754 0.141468 0.153223 -0.00000 -3.7259 0.4520 -0.1678 3.7569 -85.3920 -79.1889 -90.2698 5.4409 -8.8400 5.4298 -0.4418 5.7614 -5.3196 5.4409 -8.8400 5.4298 -78.1814 7.9514 3.3971 0.9873 8.0409 -35.9942 -10.7931 11.6386 6.0902 -6.5164 -2184.7892 -766.0855 -572.7955 97.9121 -48.9570 -26.7602 21.3552 -16.7282 11.4766 -488.4705 -480.9476 -212.7542 17.9480 -7.4862 4.0527 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTA ALCAMI 2024-09-24T00:00:00.000 0 Single Point Omethoate CONF1 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1293.3559746 RMSD=2.236e-09 Dipole=1.4349521,0.3305019,-0.128222 Quadrupole=-0.0680984,0.1250423,-0.0569439,-6.4224353,-4.5826749,-5.5356984 PG=C01 [X(C5H12N1O4P1S1)] 0 0.3627142104 -1.3965425649 -0.6139027604 0 0.9997679502 0.4759020475 0.1495209854 0 0.4342099392 1.6350289602 -0.7921159962 0 2.5662064833 0.5104992824 -0.2126506139 0 0.6258453768 0.6761265507 1.5710134568 0 -3.115277839 -1.1979881686 -0.5149307118 0 -2.3096621124 0.2863813791 1.015996655 0 -1.0337285473 -1.7304818777 0.5609000458 0 -2.2601835318 -0.8580968286 0.2895922216 0 0.630462737 1.6652967607 -2.2230130131 0 3.5186402533 -0.2493224013 0.5668656746 0 -3.3413479237 1.2848495873 0.7833269003 0 -1.3056231474 -2.7654043116 0.359570194 0 -0.6520162245 -1.6306883292 1.5761228435 0 -1.4882440972 0.5532133006 1.5468375659 0 0.1796778893 0.7827675152 -2.683171409 0 1.6956438952 1.7166575248 -2.4556451972 0 0.1250814785 2.5631574204 -2.5721083919 0 4.4946183185 -0.0363780642 0.1359346907 0 3.3023471779 -1.3178174439 0.4925896325 0 3.4881554887 0.0689426865 1.6101840282 0 -3.107858636 1.9074446907 -0.0870593287 0 -3.4273267587 1.9217201175 1.6642043781 0 -4.2924839981 0.7848652767 0.6019758744