Gaussian 16 GINC-FUENTIDUENYA ALCAMI Optimization Omethoate CONF25 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:.3897,-1.3136,-.6512;1.0391,.5631,-.0513;.6557,1.4896,-1.2865;2.631,.4969,-.2087;.5514,.9863,1.2819;-3.0521,-1.5417,-.3708;-2.3477,.2538,.8079;-.8795,-1.6522,.6202;-2.2075,-.9836,.2944;1.0096,2.8718,-1.2757;3.399,-.2467,.7294;-3.5033,1.0604,.5082;-1.0181,-2.7314,.5832;-.4902,-1.3832,1.6007;-1.5564,.6819,1.2646;.467,3.3406,-2.0924;2.0798,3.0027,-1.4369;.7246,3.3516,-.3385;4.435,-.1941,.4046;3.0891,-1.2938,.7486;3.314,.17,1.733;-4.4221,.5215,.7324;-3.5368,1.3582,-.5414;-3.4717,1.9572,1.1217; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6488680/Gau-2940171.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6488680/" 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 CONF25 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 2.0745 1.8282 1.5909 1.601 1.4814 1.4268 1.4222 1.2113 1.347 1.4408 1.009 1.5221 1.0887 1.0887 1.0869 1.0902 1.0908 1.087 1.0921 1.09 1.0886 1.0915 1.0871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 24 100.5876 103.1121 104.2076 114.5599 100.8018 116.9355 115.3187 119.9011 119.5824 121.2267 118.7368 119.0518 112.0544 104.3786 109.4143 108.4816 113.346 108.7265 124.0572 121.5725 114.3701 106.7597 111.0194 111.5799 109.0996 108.9908 109.316 106.9911 111.0805 111.4263 108.7874 109.3271 109.1618 110.9194 112.1746 108.7337 107.8917 108.4555 108.5742 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -117.2818 137.798 10.8758 81.7158 -161.0939 -44.8774 -176.943 -69.4257 56.3976 -73.8584 179.4906 52.5901 -167.7603 73.4364 -48.7753 177.2853 58.6849 -63.2643 -4.879 175.2975 -173.418 6.7586 53.6467 -67.0814 172.8233 -137.8496 101.4223 -18.6731 89.3373 -90.8344 -25.3657 154.4626 -146.2269 33.6015 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1047.6505873907 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= 2.60D-05 NBF= 352 NBsUse= 352 1.00D-06 EigRej= -1.00D+00 NBFU= 352 Berny optimization. local minimum Step number 25 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00024 0.00179 0.00240 0.00357 0.00737 0.01429 0.01536 0.02143 0.02301 0.03593 0.04606 0.06668 0.07532 0.07674 0.07775 0.10245 0.10308 0.10666 0.10722 0.11655 0.12816 0.13527 0.14684 0.15297 0.15537 0.15809 0.15880 0.15999 0.16001 0.16010 0.16044 0.16203 0.16627 0.17270 0.17970 0.20005 0.21112 0.22117 0.23364 0.24165 0.24914 0.25553 0.26159 0.27810 0.30680 0.34578 0.34654 0.34693 0.34750 0.34801 0.34957 0.34968 0.35068 0.35154 0.35177 0.35315 0.39472 0.41327 0.42000 0.46570 0.49418 0.52263 0.56732 0.82132 0.91098 0.99930 -3.55930671e-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 3.97296 3.50903 3.01927 3.04787 2.81703 2.73742 2.72880 2.31048 2.55982 2.74803 1.91744 2.89038 2.05736 2.05804 2.05560 2.06235 2.06385 2.05621 2.06628 2.06279 2.06094 2.06952 2.06041 1.74026 1.79783 1.87391 1.98203 1.75451 2.04538 1.98547 2.10779 2.08951 2.11313 2.06461 2.08594 1.97391 1.81313 1.89666 1.88155 1.96930 1.92273 2.16524 2.11217 2.00564 1.84533 1.91974 1.92630 1.92422 1.91975 1.92701 1.85141 1.92126 1.92597 1.91484 1.92617 1.92303 1.91483 1.94764 1.90134 1.88467 1.90916 1.90590 -2.17548 2.26487 0.05441 1.45904 -2.78898 -0.74206 -3.00177 -1.06857 1.09199 -1.37710 3.03271 0.83133 -3.05547 1.15044 -0.98005 -3.06600 1.14676 -0.97954 -0.08884 3.07011 -3.01847 0.14047 0.79910 -1.28896 2.88857 -2.55700 1.63812 -0.46754 1.62108 -1.53729 -0.37324 2.75158 -2.50034 0.62448 -0.00001 -0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 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 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00000 -0.00001 0.00002 0.00003 -0.00001 0.00002 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00001 0.00004 -0.00002 0.00003 -0.00003 -0.00004 0.00002 -0.00005 -0.00003 -0.00000 -0.00002 -0.00001 -0.00006 0.00002 -0.00003 0.00003 0.00003 -0.00000 -0.00002 0.00004 -0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00003 0.00001 -0.00001 -0.00002 -0.00001 0.00034 0.00036 0.00033 -0.00014 -0.00012 -0.00012 0.00005 0.00003 0.00001 -0.00011 -0.00014 -0.00007 -0.00005 -0.00005 -0.00006 0.00008 0.00008 0.00007 -0.00007 -0.00010 0.00013 0.00010 0.00007 0.00006 0.00005 -0.00014 -0.00015 -0.00015 -0.00022 -0.00020 -0.00023 -0.00021 -0.00027 -0.00025 -0.00003 0.00001 0.00002 0.00003 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00003 -0.00003 -0.00001 -0.00002 0.00003 0.00003 -0.00001 -0.00000 -0.00001 -0.00004 0.00001 -0.00001 0.00002 -0.00003 0.00002 -0.00002 -0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00002 -0.00002 0.00000 0.00001 0.00002 -0.00008 -0.00010 -0.00007 0.00003 0.00000 0.00001 0.00001 0.00000 0.00004 -0.00023 -0.00020 -0.00026 -0.00007 -0.00007 -0.00006 -0.00018 -0.00018 -0.00017 -0.00008 -0.00005 0.00013 0.00016 0.00050 0.00050 0.00050 0.00028 0.00029 0.00029 -0.00004 -0.00008 -0.00001 -0.00004 -0.00001 -0.00004 -0.00004 0.00001 0.00004 0.00003 -0.00000 0.00001 0.00002 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00004 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00005 -0.00005 -0.00004 -0.00001 -0.00002 -0.00003 -0.00001 -0.00001 0.00001 0.00002 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00002 -0.00000 0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00027 0.00027 0.00027 -0.00011 -0.00012 -0.00011 0.00006 0.00004 0.00004 -0.00034 -0.00034 -0.00033 -0.00012 -0.00012 -0.00012 -0.00011 -0.00010 -0.00009 -0.00016 -0.00015 0.00026 0.00027 0.00057 0.00056 0.00056 0.00015 0.00014 0.00014 -0.00027 -0.00027 -0.00025 -0.00025 -0.00028 -0.00029 3.97292 3.50904 3.01931 3.04790 2.81703 2.73742 2.72882 2.31047 2.55984 2.74802 1.91744 2.89037 2.05736 2.05804 2.05560 2.06235 2.06385 2.05621 2.06628 2.06279 2.06094 2.06952 2.06041 1.74022 1.79783 1.87388 1.98204 1.75451 2.04536 1.98548 2.10774 2.08946 2.11308 2.06460 2.08592 1.97388 1.81313 1.89665 1.88157 1.96932 1.92273 2.16524 2.11219 2.00563 1.84532 1.91974 1.92630 1.92422 1.91975 1.92702 1.85140 1.92126 1.92597 1.91483 1.92619 1.92303 1.91485 1.94764 1.90133 1.88466 1.90914 1.90591 -2.17522 2.26514 0.05467 1.45893 -2.78910 -0.74217 -3.00171 -1.06853 1.09203 -1.37744 3.03237 0.83100 -3.05559 1.15032 -0.98017 -3.06611 1.14666 -0.97963 -0.08900 3.06996 -3.01821 0.14074 0.79967 -1.28840 2.88912 -2.55685 1.63826 -0.46740 1.62082 -1.53756 -0.37348 2.75132 -2.50062 0.62419 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000003 0.001015 0.000325 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.649408e-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 2.1024 1.8569 1.5977 1.6129 1.4907 1.4486 1.444 1.2227 1.3546 1.4542 1.0147 1.5295 1.0887 1.0891 1.0878 1.0913 1.0921 1.0881 1.0934 1.0916 1.0906 1.0951 1.0903 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 99.7095 103.0079 107.367 113.5621 100.5258 117.1914 113.7593 120.7673 119.7201 121.0733 118.2935 119.5157 113.0969 103.8849 108.6706 107.8051 112.8324 110.164 124.0593 121.0185 114.9146 105.7296 109.9929 110.3688 110.2496 109.9934 110.4096 106.0782 110.0799 110.3502 109.712 110.3616 110.1817 109.7117 111.5914 108.9388 107.9839 109.3866 109.1999 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -124.6461 129.7674 3.1173 83.597 -159.7969 -42.5169 -171.9885 -61.2246 62.5662 -78.902 173.7616 47.6317 -175.0655 65.9151 -56.1529 -175.669 65.7043 -56.1233 -5.0903 175.9041 -172.9459 8.0486 45.7853 -73.8521 165.5026 -146.5053 93.8573 -26.7879 92.8811 -88.0802 -21.385 157.6537 -143.2587 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0228759785 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:.3897,-1.3136,-.6512;1.0391,.5631,-.0513;.6557,1.4896,-1.2865;2.631,.4969,-.2087;.5514,.9863,1.2819;-3.0521,-1.5417,-.3708;-2.3477,.2538,.8079;-.8795,-1.6522,.6203;-2.2075,-.9836,.2944;1.0096,2.8718,-1.2757;3.399,-.2467,.7294;-3.5033,1.0604,.5082;-1.0181,-2.7314,.5832;-.4902,-1.3832,1.6008;-1.5564,.6819,1.2646;.467,3.3406,-2.0924;2.0798,3.0027,-1.4369;.7246,3.3516,-.3385;4.435,-.1941,.4046;3.0891,-1.2938,.7486;3.3139,.17,1.733;-4.4221,.5215,.7324;-3.5368,1.3582,-.5414;-3.4717,1.9572,1.1217; 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1.1057026 0.4746147 0.4035375 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= 363 363 363 363 363 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= 2.55D-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= 363 363 363 363 363 MxSgAt= 24 MxSgA2= 24. 1 1.55561370e+00 5.22602604e-01 7.96677791e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 15 8 8 8 8 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.001896141 -0.008087115 -0.008023617 -0.000871181 -0.003866497 -0.003706365 -0.002909839 -0.002760276 -0.001975250 0.001985311 0.006363940 -0.005303511 -0.003287607 0.003079083 0.007722991 -0.011912845 -0.007658179 -0.009088199 0.001886729 0.003469230 0.003216084 -0.001373464 -0.004452457 0.005771704 0.008877275 0.000258375 0.006488523 0.002104504 0.013143132 -0.002059236 0.009520429 -0.006090755 0.008220794 -0.005892305 0.005786393 0.000037876 -0.001070430 -0.000253361 -0.001188772 0.000370323 0.001653654 0.000390775 0.003034984 0.001117385 0.001382999 -0.001119936 -0.000433487 -0.001337700 0.001994352 -0.001663765 -0.000219125 -0.001130317 -0.000758548 0.001965189 0.000965239 0.000849287 -0.001286845 -0.001253697 -0.001074750 -0.000947798 -0.001247493 0.001927270 0.001100142 -0.001201464 -0.002174336 -0.000018105 0.000445315 -0.000449384 -0.002567244 0.000189977 0.002075163 0.001424688 0.013143132 0.004301239 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1293.27391902951 -1293.27392019618 -0.000001166668 -1293.27392019663 -0.000000000457 -1293.27392021103 -0.000000014399 -1293.27392021259 -0.000000001558 -1293.27392021279 -0.000000000201 -1293.27392021278 0.000000000014 -1293.27392021 7 1.290109992853e+03 -5.128540696454e+03 1.509144238628e+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) PT14335.400S 2024-09-24T00:38:32.000 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 0.226383 0.053649 -0.125666 -0.181569 -0.322408 -0.348976 -0.145647 -0.466760 -0.136641 -0.306515 -0.224639 -0.261099 0.228536 0.237359 0.300429 0.165931 0.171759 0.170041 0.164834 0.172417 0.177868 0.161031 0.156627 0.133056 -0.00000 -88.87568 -77.20286 -19.17572 -19.17502 -19.11101 -19.08633 -14.33358 -10.27267 -10.24719 -10.24700 -10.22300 -10.19886 -7.96206 -6.68510 -5.92578 -5.92223 -5.91589 -4.84745 -4.84664 -4.84561 -1.10687 -1.05844 -1.03872 -0.99681 -0.92152 -0.81415 -0.75696 -0.72426 -0.71751 -0.67326 -0.59483 -0.57879 -0.54181 -0.52149 -0.50819 -0.49835 -0.48335 -0.48039 -0.46660 -0.46074 -0.45445 -0.43449 -0.42117 -0.41259 -0.39756 -0.39007 -0.38221 -0.37197 -0.35543 -0.35113 -0.33573 -0.32205 -0.31428 -0.28331 -0.25875 -0.25153 -0.02808 -0.01629 -0.00426 0.00075 0.01267 0.02063 0.02686 0.03147 0.03469 0.04499 0.04745 0.05073 0.05297 0.05655 0.06420 0.06664 0.07399 0.07939 0.08140 0.08651 0.09810 0.10311 0.10560 0.10796 0.11149 0.11857 0.12418 0.13267 0.13493 0.14305 0.14722 0.15222 0.15672 0.16127 0.16481 0.16861 0.17138 0.18060 0.18266 0.18692 0.19307 0.20338 0.20704 0.21342 0.22033 0.22278 0.22982 0.23378 0.23953 0.24912 0.25526 0.25772 0.27186 0.27715 0.28621 0.29261 0.29577 0.30329 0.30615 0.31050 0.31644 0.32681 0.32777 0.33164 0.34210 0.34943 0.35220 0.35737 0.36228 0.36935 0.37452 0.38882 0.39896 0.40505 0.41298 0.41888 0.43245 0.44360 0.45027 0.46405 0.47478 0.48328 0.49089 0.49784 0.52361 0.53526 0.54259 0.55908 0.56183 0.58707 0.60023 0.60667 0.61955 0.62252 0.62676 0.63494 0.64623 0.65822 0.66891 0.67852 0.68206 0.69858 0.70256 0.70853 0.72114 0.74354 0.75285 0.77724 0.78704 0.80417 0.83160 0.84332 0.87027 0.88829 0.90379 0.91066 0.92260 0.93288 0.93774 0.98218 0.99683 1.01784 1.02106 1.02705 1.05079 1.06894 1.07720 1.09582 1.10523 1.11307 1.14352 1.15130 1.17617 1.17950 1.20065 1.20369 1.21025 1.21969 1.22645 1.24820 1.26020 1.28389 1.29149 1.34305 1.35782 1.37492 1.41082 1.42443 1.43163 1.46100 1.49933 1.51394 1.52360 1.53136 1.54655 1.54842 1.55454 1.56329 1.56481 1.57227 1.59384 1.61801 1.62353 1.63431 1.64719 1.65121 1.66677 1.67882 1.68845 1.69286 1.70549 1.72260 1.73521 1.74249 1.75901 1.77777 1.81443 1.82570 1.85386 1.86809 1.89347 1.89978 1.92728 1.93336 1.96107 1.98626 2.00083 2.04873 2.07682 2.09812 2.10341 2.11193 2.14748 2.15776 2.16387 2.17276 2.23359 2.29997 2.35518 2.40523 2.41671 2.43314 2.45485 2.46020 2.46999 2.47637 2.48227 2.50531 2.50897 2.53007 2.53429 2.56405 2.57645 2.58846 2.60369 2.61301 2.63618 2.67149 2.72286 2.75552 2.76310 2.79738 2.80592 2.83088 2.83599 2.85515 2.87530 2.89048 2.91667 2.94017 2.94300 2.95102 2.96664 2.97955 2.99562 3.01009 3.05941 3.07619 3.09065 3.09322 3.10822 3.19902 3.20544 3.23166 3.36613 3.39341 3.40880 3.56746 3.57505 3.63435 3.75824 3.76061 3.76579 3.78730 3.79103 3.80566 3.83406 3.88042 3.96084 3.97776 4.00646 4.13114 4.85376 4.94163 4.97665 4.99752 5.03550 5.04422 5.09751 5.11875 5.17558 5.24167 5.27228 5.44717 5.46639 5.78051 7.25417 7.92925 13.93789 13.96812 14.06289 17.32444 17.44821 17.46097 23.82695 23.87181 23.87953 23.88517 23.93171 35.60040 49.87001 49.87215 49.91748 50.03096 163.35920 189.11556 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 0.254631 0.046684 -0.138029 -0.193069 -0.357511 -0.351857 -0.154027 -0.438060 -0.148546 -0.303449 -0.230025 -0.256775 0.227948 0.234313 0.314912 0.167763 0.177208 0.172251 0.166452 0.172032 0.183527 0.163755 0.155171 0.134702 -0.00000 1.81869340e+00 4.53820511e-01 8.30979890e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.6227 1.1535 2.1121 5.2116 -90.3058 -74.6372 -91.7266 -4.4434 -4.8662 -4.8633 -4.7493 10.9193 -6.1701 -4.4434 -4.8662 -4.8633 90.0043 18.6401 -0.1133 13.5417 24.3737 33.7662 9.5116 1.4786 1.7141 -8.3460 -2550.8732 -902.9787 -446.3777 -111.1280 -50.9153 40.6949 -20.4187 -0.7278 -10.6530 -502.7626 -487.2311 -222.8844 -36.8301 -10.7086 -8.4942 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1293.2739202 9.183E-9 4.872E-6 -1.1163463,3.5480266,-2.4316803,-6.633836,-1.4715309,-5.5441452 C01 [X(C5H12N1O4P1S1)] 1.6658622 1.0712389 0.5305436 0.000003236 0.000001090 0.000001331 -0.000009597 -0.000003318 0.000007877 0.000001053 0.000012902 -0.000006776 0.000012583 -0.000016321 0.000002839 0.000001809 -0.000002858 -0.000000527 0.000000554 -0.000001391 0.000001324 -0.000000695 -0.000004316 0.000016945 0.000000499 0.000004168 0.000001798 -0.000002461 0.000001853 -0.000002802 -0.000003351 -0.000010277 -0.000003510 -0.000004384 0.000012905 -0.000005368 -0.000003414 0.000004369 -0.000004215 -0.000000913 0.000000446 0.000001685 -0.000001300 0.000002302 0.000002124 0.000001892 0.000004789 -0.000005370 0.000000098 -0.000002848 -0.000003426 0.000000434 -0.000002117 -0.000002149 0.000000285 -0.000000311 -0.000002846 0.000000431 -0.000001295 -0.000001000 -0.000000369 -0.000000960 0.000003032 0.000000040 0.000000879 0.000000209 0.000001182 0.000000976 0.000000426 0.000000487 -0.000001336 -0.000000923 0.000001902 0.000000666 -0.000000676 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:.2935,-1.2798,-.8518;1.0117,.5724,-.1635;.7254,1.5493,-1.395;2.6228,.5098,-.2054;.4604,.9695,1.1634;-3.1777,-1.6079,-.236;-2.3749,.2237,.853;-.8987,-1.6806,.5142;-2.2664,-1.021,.3297;1.2323,2.9063,-1.3978;3.3401,-.1769,.843;-3.5864,1.0086,.6776;-1.0351,-2.7577,.4343;-.4341,-1.4306,1.467;-1.5359,.6716,1.2067;.8251,3.3713,-2.2929;2.3228,2.8971,-1.4396;.8897,3.4419,-.5099;4.397,-.0167,.6399;3.1166,-1.2468,.8122;3.0739,.2355,1.818;-4.4598,.3871,.8788;-3.6731,1.393,-.3442;-3.5697,1.8461,1.3756; Gaussian 16 GINC-FUENTIDUENYA ALCAMI Optimization Omethoate CONF25 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:.2935,-1.2798,-.8518;1.0117,.5724,-.1635;.7254,1.5493,-1.395;2.6228,.5098,-.2054;.4604,.9695,1.1634;-3.1777,-1.6079,-.236;-2.3749,.2237,.853;-.8987,-1.6806,.5142;-2.2664,-1.021,.3297;1.2323,2.9063,-1.3978;3.3401,-.1769,.843;-3.5864,1.0086,.6776;-1.0351,-2.7577,.4343;-.4341,-1.4306,1.467;-1.5359,.6716,1.2067;.8251,3.3713,-2.2929;2.3228,2.8971,-1.4396;.8897,3.4419,-.5099;4.397,-.0167,.6399;3.1166,-1.2468,.8122;3.0739,.2355,1.818;-4.4597,.3871,.8788;-3.6731,1.393,-.3442;-3.5697,1.8461,1.3756; Optimization Omethoate CONF25 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 2.1024 1.8569 1.5977 1.6129 1.4907 1.4486 1.444 1.2227 1.3546 1.4542 1.0147 1.5295 1.0887 1.0891 1.0878 1.0913 1.0921 1.0881 1.0934 1.0916 1.0906 1.0951 1.0903 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 99.7095 103.0079 107.367 113.5621 100.5258 117.1914 113.7593 120.7673 119.7201 121.0733 118.2935 119.5157 113.0969 103.8849 108.6706 107.8051 112.8324 110.164 124.0593 121.0185 114.9146 105.7296 109.9929 110.3688 110.2496 109.9934 110.4096 106.0782 110.0799 110.3502 109.712 110.3616 110.1817 109.7117 111.5914 108.9388 107.9839 109.3866 109.1999 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -124.6461 129.7674 3.1173 83.597 -159.7969 -42.5169 -171.9885 -61.2246 62.5662 -78.902 173.7616 47.6317 -175.0655 65.9151 -56.1529 -175.669 65.7043 -56.1233 -5.0903 175.9041 -172.9459 8.0486 45.7853 -73.8521 165.5026 -146.5053 93.8573 -26.7879 92.8811 -88.0802 -21.385 157.6537 -143.2587 35.7799 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00024 0.00165 0.00201 0.00223 0.00305 0.00445 0.00780 0.00843 0.01721 0.03546 0.04441 0.04980 0.06057 0.06083 0.07366 0.08515 0.08524 0.08571 0.08604 0.08920 0.11172 0.11412 0.11732 0.12372 0.12524 0.12962 0.13305 0.13556 0.13869 0.14298 0.14936 0.16434 0.17178 0.17676 0.17705 0.18588 0.18620 0.18686 0.18857 0.19113 0.19852 0.21145 0.21223 0.24811 0.31113 0.32284 0.32590 0.32783 0.33352 0.33541 0.33919 0.34062 0.34183 0.34257 0.34381 0.34735 0.34938 0.35641 0.37301 0.37467 0.38750 0.43570 0.47152 0.58621 0.67439 0.79941 Angle between quadratic step and forces= 64.78 degrees. 1 2 0.00069326 0.00000027 0.00000021 0.00000003 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 3.97296 3.50903 3.01927 3.04787 2.81703 2.73742 2.72880 2.31048 2.55982 2.74803 1.91744 2.89038 2.05736 2.05804 2.05560 2.06235 2.06385 2.05621 2.06628 2.06279 2.06094 2.06952 2.06041 1.74026 1.79783 1.87391 1.98203 1.75451 2.04538 1.98547 2.10779 2.08951 2.11313 2.06461 2.08594 1.97391 1.81313 1.89666 1.88155 1.96930 1.92273 2.16524 2.11217 2.00564 1.84533 1.91974 1.92630 1.92422 1.91975 1.92701 1.85141 1.92126 1.92597 1.91484 1.92617 1.92303 1.91483 1.94764 1.90134 1.88467 1.90916 1.90590 -2.17548 2.26487 0.05441 1.45904 -2.78898 -0.74206 -3.00177 -1.06857 1.09199 -1.37710 3.03271 0.83133 -3.05547 1.15044 -0.98005 -3.06600 1.14676 -0.97954 -0.08884 3.07011 -3.01847 0.14047 0.79910 -1.28896 2.88857 -2.55700 1.63812 -0.46754 1.62108 -1.53729 -0.37324 2.75158 -2.50034 0.62448 -0.00001 -0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 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 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00001 0.00004 0.00002 -0.00000 -0.00004 -0.00004 -0.00001 0.00003 0.00002 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00002 0.00001 -0.00007 0.00002 0.00002 -0.00001 0.00002 0.00001 -0.00001 -0.00008 -0.00004 -0.00006 0.00001 -0.00003 0.00001 -0.00000 0.00001 0.00001 -0.00000 0.00002 -0.00002 0.00000 0.00002 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00004 0.00000 -0.00002 0.00003 -0.00004 -0.00001 -0.00001 -0.00002 -0.00000 0.00000 0.00003 0.00050 0.00051 0.00052 -0.00027 -0.00029 -0.00029 -0.00003 -0.00010 -0.00007 -0.00085 -0.00085 -0.00087 -0.00036 -0.00036 -0.00036 -0.00035 -0.00034 -0.00031 -0.00037 -0.00032 0.00061 0.00067 0.00069 0.00070 0.00067 -0.00031 -0.00030 -0.00032 -0.00049 -0.00054 -0.00045 -0.00050 -0.00047 -0.00052 -0.00004 -0.00001 0.00004 0.00002 -0.00000 -0.00004 -0.00004 -0.00001 0.00003 0.00002 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00002 0.00001 -0.00007 0.00002 0.00002 -0.00001 0.00002 0.00001 -0.00001 -0.00008 -0.00004 -0.00006 0.00001 -0.00003 0.00001 -0.00000 0.00001 0.00001 -0.00000 0.00002 -0.00002 0.00000 0.00002 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00004 0.00000 -0.00002 0.00003 -0.00004 -0.00001 -0.00001 -0.00002 -0.00000 0.00000 0.00003 0.00050 0.00051 0.00052 -0.00027 -0.00029 -0.00029 -0.00003 -0.00010 -0.00007 -0.00085 -0.00085 -0.00087 -0.00036 -0.00036 -0.00036 -0.00035 -0.00034 -0.00031 -0.00037 -0.00032 0.00061 0.00067 0.00069 0.00070 0.00067 -0.00031 -0.00030 -0.00032 -0.00049 -0.00054 -0.00045 -0.00050 -0.00047 -0.00052 3.97292 3.50901 3.01931 3.04789 2.81703 2.73737 2.72877 2.31047 2.55984 2.74805 1.91745 2.89037 2.05736 2.05804 2.05560 2.06235 2.06385 2.05621 2.06629 2.06279 2.06093 2.06952 2.06041 1.74024 1.79784 1.87384 1.98205 1.75452 2.04537 1.98549 2.10779 2.08950 2.11305 2.06457 2.08588 1.97392 1.81310 1.89667 1.88155 1.96930 1.92274 2.16524 2.11219 2.00562 1.84533 1.91976 1.92630 1.92421 1.91974 1.92700 1.85141 1.92129 1.92597 1.91481 1.92620 1.92300 1.91482 1.94763 1.90132 1.88467 1.90916 1.90593 -2.17498 2.26537 0.05493 1.45877 -2.78928 -0.74235 -3.00180 -1.06867 1.09192 -1.37795 3.03186 0.83046 -3.05583 1.15008 -0.98042 -3.06635 1.14642 -0.97985 -0.08922 3.06979 -3.01787 0.14114 0.79979 -1.28827 2.88924 -2.55731 1.63782 -0.46786 1.62059 -1.53783 -0.37369 2.75107 -2.50080 0.62396 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000003 0.002671 0.000693 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.692372e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 364 A 352 A 352 556 364 56 56 1036.0351794275 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 -0.0226346669 0.000000 2.102400 0.000000 2.912897 1.597729 0.000000 3.007609 1.612864 2.468919 0.000000 3.024554 1.490708 2.636606 2.600175 0.000000 3.540606 4.723296 5.152152 6.174992 4.672972 0.000000 3.505304 3.553023 4.052511 5.116557 2.948152 2.277044 0.000000 1.856897 3.030673 4.088370 4.209112 3.048202 2.400350 2.433106 0.000000 2.831223 3.678036 4.304855 5.151071 3.477428 1.222654 1.354596 1.529523 0.000000 4.324605 2.649344 1.448578 3.016336 3.302541 6.416772 5.027403 5.407059 5.536134 0.000000 3.656494 2.644956 3.850258 1.444020 3.115964 6.759625 5.728990 4.509592 5.692794 4.355415 0.000000 4.757056 4.694720 4.814569 6.291502 4.076082 2.801359 1.454193 3.805526 2.446020 5.579337 7.029150 0.000000 2.367196 3.954323 4.999595 4.946317 4.081720 2.522328 3.295336 1.088708 2.131454 6.370140 5.096051 4.555634 0.000000 2.434937 2.959930 4.291315 3.988360 2.579360 3.233978 2.623042 1.089069 2.195053 5.458301 4.025635 4.063260 1.785717 0.000000 3.375167 2.894405 3.557084 4.394905 2.018915 3.157904 1.014667 2.533371 2.041431 4.409163 4.962594 2.144317 3.550695 2.387669 0.000000 4.898129 3.521774 2.033713 3.972081 4.224661 6.711553 5.481306 6.030999 5.977284 1.087776 5.361758 5.819638 6.961539 6.227462 5.011036 0.000000 4.680817 2.958358 2.090561 2.704193 3.736332 7.211032 5.871327 5.928856 6.288343 1.091347 3.961663 6.555053 6.838479 5.897374 5.181345 1.787752 0.000000 4.771405 2.892872 2.095819 3.419588 3.016103 6.489865 4.782481 5.521491 5.530218 1.092143 4.574949 5.231328 6.559857 5.422383 4.062647 1.785615 1.793075 0.000000 4.545178 3.528820 4.480311 2.034563 4.091827 7.789343 6.779480 5.552348 6.745717 4.765597 1.088097 8.049048 6.087921 5.101248 5.999507 5.730438 4.137254 5.058138 0.000000 3.277141 2.948257 4.290376 2.089252 3.477176 6.391156 5.685129 4.049674 5.409258 5.067795 1.093430 7.073590 4.434225 3.615288 5.047951 6.018246 4.782564 5.356385 1.783855 0.000000 4.141762 2.879685 4.191027 2.091186 2.792418 6.833653 5.533599 4.599218 5.684375 4.567941 1.091582 6.801334 5.268567 3.899411 4.670579 5.638268 4.273263 4.524478 1.789426 1.791842 0.000000 5.326050 5.572908 5.779853 7.166093 4.962672 2.620380 2.091394 4.133883 2.663696 6.627886 7.820247 1.090602 4.670741 4.455985 2.955864 6.847994 7.594655 6.314802 8.869123 7.750820 7.593471 0.000000 4.809961 4.759583 4.525041 6.359094 4.420225 3.043417 2.118038 4.228604 2.874156 5.240583 7.284154 1.095144 4.979360 4.663112 2.737405 5.286357 6.278067 5.004484 8.251194 7.376074 7.178955 1.768126 0.000000 5.445736 4.997965 5.119751 6.529294 4.129754 3.831514 2.081508 4.506992 3.318540 5.645782 7.219432 1.090322 5.339018 4.536172 2.354591 5.924381 6.614502 5.097788 8.214509 7.388471 6.850296 1.779787 1.781435 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:.033,-1.3152,-1.0247;1.1373,.1224,.0401;1.2705,1.3217,-1.0072;2.6656,-.3899,.0973;.5619,.446,1.3766;-3.4457,-.732,-.718;-2.313,.5988,.7417;-1.3744,-1.5692,.1597;-2.4828,-.5264,.0069;2.1205,2.4604,-.7257;3.0439,-1.4089,1.0479;-3.2395,1.7142,.6315;-1.7852,-2.5361,-.1262;-.9745,-1.6157,1.1716;-1.4318,.7271,1.2281;1.9611,3.1572,-1.5456;3.1655,2.1472,-.694;1.8332,2.9246,.2202;4.1212,-1.527,.9503;2.5461,-2.3518,.8055;2.7864,-1.0967,2.0617;-4.2651,1.3441,.6548;-3.0995,2.2634,-.3056;-3.0798,2.3912,1.4711; 1.1057026 0.4746147 0.4035375 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= 2.55D-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= 363 363 363 363 363 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -1293.27392021284 -1293.27392021 1 1.290109995984e+03 -5.128540707511e+03 1.509144246553e+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= 9.85D+01 3.00D+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= 2.00D+01 5.60D-01. 72 vectors produced by pass 2 Test12= 2.21D-14 1.33D-09 XBig12= 1.74D-01 4.54D-02. 72 vectors produced by pass 3 Test12= 2.21D-14 1.33D-09 XBig12= 7.26D-04 2.95D-03. 72 vectors produced by pass 4 Test12= 2.21D-14 1.33D-09 XBig12= 3.10D-06 1.71D-04. 58 vectors produced by pass 5 Test12= 2.21D-14 1.33D-09 XBig12= 4.43D-09 6.93D-06. 18 vectors produced by pass 6 Test12= 2.21D-14 1.33D-09 XBig12= 5.03D-12 2.43D-07. 3 vectors produced by pass 7 Test12= 2.21D-14 1.33D-09 XBig12= 5.75D-15 1.06D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 439 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 123.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 140.339 2.365 125.562 3.924 5.135 104.150 181.712 11.954 172.687 7.458 16.100 170.094 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT4939.900S 2024-09-24T00:49:15.000 -88.87568 -77.20286 -19.17572 -19.17502 -19.11101 -19.08633 -14.33358 -10.27267 -10.24719 -10.24700 -10.22300 -10.19886 -7.96206 -6.68510 -5.92578 -5.92223 -5.91589 -4.84745 -4.84664 -4.84561 -1.10687 -1.05844 -1.03872 -0.99681 -0.92152 -0.81415 -0.75696 -0.72426 -0.71751 -0.67326 -0.59483 -0.57879 -0.54181 -0.52149 -0.50819 -0.49835 -0.48335 -0.48039 -0.46660 -0.46074 -0.45445 -0.43449 -0.42117 -0.41259 -0.39756 -0.39007 -0.38221 -0.37197 -0.35543 -0.35113 -0.33573 -0.32205 -0.31428 -0.28331 -0.25875 -0.25153 -0.02808 -0.01629 -0.00426 0.00075 0.01266 0.02063 0.02686 0.03147 0.03469 0.04499 0.04745 0.05073 0.05297 0.05655 0.06420 0.06664 0.07399 0.07939 0.08140 0.08651 0.09810 0.10311 0.10560 0.10796 0.11149 0.11857 0.12418 0.13267 0.13493 0.14305 0.14722 0.15222 0.15672 0.16127 0.16481 0.16861 0.17138 0.18060 0.18266 0.18692 0.19307 0.20338 0.20704 0.21342 0.22033 0.22278 0.22982 0.23378 0.23953 0.24912 0.25526 0.25772 0.27186 0.27715 0.28621 0.29261 0.29577 0.30329 0.30615 0.31050 0.31644 0.32681 0.32777 0.33164 0.34210 0.34943 0.35220 0.35737 0.36228 0.36935 0.37452 0.38882 0.39896 0.40505 0.41298 0.41888 0.43245 0.44360 0.45027 0.46405 0.47478 0.48328 0.49089 0.49784 0.52361 0.53526 0.54259 0.55908 0.56183 0.58707 0.60023 0.60667 0.61955 0.62252 0.62676 0.63494 0.64623 0.65822 0.66891 0.67852 0.68206 0.69858 0.70256 0.70853 0.72114 0.74354 0.75285 0.77724 0.78704 0.80417 0.83160 0.84332 0.87027 0.88829 0.90379 0.91066 0.92260 0.93288 0.93774 0.98218 0.99683 1.01784 1.02106 1.02705 1.05079 1.06894 1.07720 1.09582 1.10523 1.11307 1.14352 1.15130 1.17617 1.17950 1.20065 1.20369 1.21025 1.21969 1.22645 1.24820 1.26020 1.28389 1.29149 1.34305 1.35782 1.37492 1.41082 1.42443 1.43163 1.46100 1.49933 1.51394 1.52360 1.53136 1.54655 1.54842 1.55454 1.56329 1.56481 1.57227 1.59384 1.61801 1.62353 1.63431 1.64719 1.65121 1.66677 1.67882 1.68845 1.69286 1.70549 1.72260 1.73521 1.74249 1.75901 1.77777 1.81443 1.82570 1.85386 1.86809 1.89347 1.89978 1.92728 1.93336 1.96107 1.98626 2.00083 2.04873 2.07682 2.09812 2.10341 2.11193 2.14748 2.15776 2.16387 2.17276 2.23359 2.29997 2.35518 2.40523 2.41671 2.43314 2.45485 2.46020 2.46999 2.47637 2.48227 2.50531 2.50897 2.53007 2.53429 2.56405 2.57645 2.58846 2.60369 2.61301 2.63618 2.67149 2.72286 2.75552 2.76310 2.79738 2.80592 2.83088 2.83599 2.85515 2.87530 2.89048 2.91667 2.94017 2.94300 2.95102 2.96664 2.97955 2.99562 3.01009 3.05941 3.07619 3.09065 3.09322 3.10822 3.19902 3.20544 3.23166 3.36613 3.39341 3.40880 3.56746 3.57505 3.63435 3.75824 3.76061 3.76579 3.78730 3.79103 3.80566 3.83406 3.88042 3.96084 3.97776 4.00645 4.13114 4.85376 4.94163 4.97665 4.99751 5.03549 5.04422 5.09751 5.11875 5.17558 5.24167 5.27228 5.44717 5.46639 5.78051 7.25417 7.92925 13.93789 13.96812 14.06289 17.32444 17.44821 17.46097 23.82695 23.87181 23.87953 23.88517 23.93171 35.60040 49.87001 49.87215 49.91748 50.03097 163.35920 189.11556 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 0.254631 0.046683 -0.138029 -0.193069 -0.357511 -0.351855 -0.154028 -0.438061 -0.148547 -0.303449 -0.230025 -0.256775 0.227948 0.234313 0.314912 0.167763 0.177208 0.172251 0.166452 0.172032 0.183527 0.163755 0.155171 0.134702 -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 0.254631 0.046683 -0.138029 -0.193069 -0.357511 -0.351855 0.160884 0.024200 -0.148547 0.213774 0.291985 0.196854 -0.00000 1.81868923e+00 4.53817839e-01 8.30978230e-01 1.40338613e+02 2.36475918e+00 1.25562095e+02 3.92409958e+00 5.13458143e+00 1.04150072e+02 -1.6042 -0.0030 -0.0027 -0.0018 2.2168 4.8143 19.6270 49.1963 62.0601 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.6164 49.1947 62.0579 70.9416 82.2853 105.1583 114.2150 121.0700 127.5095 155.2219 172.8674 200.6399 231.3801 271.5187 296.8028 306.3453 375.0789 408.8615 430.5014 467.7573 558.8902 586.7606 676.5985 694.7199 761.0444 790.5004 809.9856 871.1347 914.9235 1039.2343 1058.0561 1077.8871 1145.6523 1167.3783 1172.7447 1174.0076 1188.1698 1192.3490 1193.2559 1217.0137 1274.8576 1315.5049 1451.7556 1458.1659 1470.4472 1471.8757 1482.1433 1491.9311 1492.3056 1499.3562 1501.6821 1510.1398 1591.1509 1742.7068 3020.6489 3030.2942 3038.4404 3086.0621 3089.8382 3106.8495 3116.6531 3127.9802 3145.2133 3149.6015 3152.1118 3515.8183 4.9776 1.9182 1.6281 2.8200 3.7226 3.5226 1.1234 1.9415 1.4737 4.7010 4.7044 5.4449 6.1942 3.8785 4.9849 5.5317 9.4487 10.5850 2.5198 7.4347 5.2567 12.8294 1.7368 2.3280 8.6522 4.6634 8.2337 2.0532 2.5907 10.3932 9.0132 3.1780 1.2970 1.2604 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1293.2739202 8.042E-9 4.89E-6 0.18611 0.2018925 -1293.0720278 -1293.0710836 -1293.1331021 -1.1163308,3.5480302,-2.4316994,-6.6338143,-1.4715167,-5.5441405 C01 [X(C5H12N1O4P1S1)] 1.6658589 1.0712349 0.5305429 -0.4095297 -0.0969091 -0.0406027 -0.2405221 -0.43321 0.0022462 -0.0369087 -0.0726674 -0.1038275 2.438937 0.0822308 0.2544501 0.5976554 2.3891599 -0.184173 -0.1514875 -0.4132913 1.7259515 -0.6127235 -0.1676389 -0.0002526 -0.3021306 -1.6696434 0.5237491 0.0704128 0.6038106 -0.8426658 -1.6983041 0.1321741 -0.3912284 0.1193918 -0.7149809 0.1884623 -0.3081124 0.2059118 -0.7122301 -0.9846632 -0.0274408 0.0767296 -0.1124614 -0.8577122 -0.1490187 0.1668298 -0.1435798 -0.9306972 -1.0200802 -0.4715981 -0.2312036 -0.1054527 -0.7960868 -0.2030353 -0.2702798 -0.340512 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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:.2935,-1.2798,-.8518;1.0117,.5724,-.1635;.7254,1.5493,-1.395;2.6228,.5098,-.2054;.4604,.9695,1.1634;-3.1777,-1.6079,-.236;-2.3749,.2237,.853;-.8987,-1.6806,.5142;-2.2664,-1.021,.3297;1.2323,2.9063,-1.3978;3.3401,-.1769,.843;-3.5864,1.0086,.6776;-1.0351,-2.7577,.4343;-.4341,-1.4306,1.467;-1.5359,.6716,1.2067;.8251,3.3713,-2.2929;2.3228,2.8971,-1.4396;.8897,3.4419,-.5099;4.397,-.0167,.6399;3.1166,-1.2468,.8122;3.0739,.2355,1.818;-4.4598,.3871,.8788;-3.6731,1.393,-.3442;-3.5697,1.8461,1.3756; 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:.2935,-1.2798,-.8518;1.0117,.5724,-.1635;.7254,1.5493,-1.395;2.6228,.5098,-.2054;.4604,.9695,1.1634;-3.1777,-1.6079,-.236;-2.3749,.2237,.853;-.8987,-1.6806,.5142;-2.2664,-1.021,.3297;1.2323,2.9063,-1.3978;3.3401,-.1769,.843;-3.5864,1.0086,.6776;-1.0351,-2.7577,.4343;-.4341,-1.4306,1.467;-1.5359,.6716,1.2067;.8251,3.3713,-2.2929;2.3228,2.8971,-1.4396;.8897,3.4419,-.5099;4.397,-.0167,.6399;3.1166,-1.2468,.8122;3.0739,.2355,1.818;-4.4597,.3871,.8788;-3.6731,1.393,-.3442;-3.5697,1.8461,1.3756; 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 CONF25 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 1036.0351794275 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 -0.0226346669 0.000000 2.102400 0.000000 2.912897 1.597729 0.000000 3.007609 1.612864 2.468919 0.000000 3.024554 1.490708 2.636606 2.600175 0.000000 3.540606 4.723296 5.152152 6.174992 4.672972 0.000000 3.505304 3.553023 4.052511 5.116557 2.948152 2.277044 0.000000 1.856897 3.030673 4.088370 4.209112 3.048202 2.400350 2.433106 0.000000 2.831223 3.678036 4.304855 5.151071 3.477428 1.222654 1.354596 1.529523 0.000000 4.324605 2.649344 1.448578 3.016336 3.302541 6.416772 5.027403 5.407059 5.536134 0.000000 3.656494 2.644956 3.850258 1.444020 3.115964 6.759625 5.728990 4.509592 5.692794 4.355415 0.000000 4.757056 4.694720 4.814569 6.291502 4.076082 2.801359 1.454193 3.805526 2.446020 5.579337 7.029150 0.000000 2.367196 3.954323 4.999595 4.946317 4.081720 2.522328 3.295336 1.088708 2.131454 6.370140 5.096051 4.555634 0.000000 2.434937 2.959930 4.291315 3.988360 2.579360 3.233978 2.623042 1.089069 2.195053 5.458301 4.025635 4.063260 1.785717 0.000000 3.375167 2.894405 3.557084 4.394905 2.018915 3.157904 1.014667 2.533371 2.041431 4.409163 4.962594 2.144317 3.550695 2.387669 0.000000 4.898129 3.521774 2.033713 3.972081 4.224661 6.711553 5.481306 6.030999 5.977284 1.087776 5.361758 5.819638 6.961539 6.227462 5.011036 0.000000 4.680817 2.958358 2.090561 2.704193 3.736332 7.211032 5.871327 5.928856 6.288343 1.091347 3.961663 6.555053 6.838479 5.897374 5.181345 1.787752 0.000000 4.771405 2.892872 2.095819 3.419588 3.016103 6.489865 4.782481 5.521491 5.530218 1.092143 4.574949 5.231328 6.559857 5.422383 4.062647 1.785615 1.793075 0.000000 4.545178 3.528820 4.480311 2.034563 4.091827 7.789343 6.779480 5.552348 6.745717 4.765597 1.088097 8.049048 6.087921 5.101248 5.999507 5.730438 4.137254 5.058138 0.000000 3.277141 2.948257 4.290376 2.089252 3.477176 6.391156 5.685129 4.049674 5.409258 5.067795 1.093430 7.073590 4.434225 3.615288 5.047951 6.018246 4.782564 5.356385 1.783855 0.000000 4.141762 2.879685 4.191027 2.091186 2.792418 6.833653 5.533599 4.599218 5.684375 4.567941 1.091582 6.801334 5.268567 3.899411 4.670579 5.638268 4.273263 4.524478 1.789426 1.791842 0.000000 5.326050 5.572908 5.779853 7.166093 4.962672 2.620380 2.091394 4.133883 2.663696 6.627886 7.820247 1.090602 4.670741 4.455985 2.955864 6.847994 7.594655 6.314802 8.869123 7.750820 7.593471 0.000000 4.809961 4.759583 4.525041 6.359094 4.420225 3.043417 2.118038 4.228604 2.874156 5.240583 7.284154 1.095144 4.979360 4.663112 2.737405 5.286357 6.278067 5.004484 8.251194 7.376074 7.178955 1.768126 0.000000 5.445736 4.997965 5.119751 6.529294 4.129754 3.831514 2.081508 4.506992 3.318540 5.645782 7.219432 1.090322 5.339018 4.536172 2.354591 5.924381 6.614502 5.097788 8.214509 7.388471 6.850296 1.779787 1.781435 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:.033,-1.3152,-1.0247;1.1373,.1224,.0401;1.2705,1.3217,-1.0072;2.6656,-.3899,.0973;.5619,.446,1.3766;-3.4457,-.732,-.718;-2.313,.5988,.7417;-1.3744,-1.5692,.1597;-2.4828,-.5264,.0069;2.1205,2.4604,-.7257;3.0439,-1.4089,1.0479;-3.2395,1.7142,.6315;-1.7852,-2.5361,-.1262;-.9745,-1.6157,1.1716;-1.4318,.7271,1.2281;1.9611,3.1572,-1.5456;3.1655,2.1472,-.694;1.8332,2.9246,.2202;4.1212,-1.527,.9503;2.5461,-2.3518,.8055;2.7864,-1.0967,2.0617;-4.2651,1.3441,.6548;-3.0995,2.2634,-.3056;-3.0798,2.3912,1.4711; 1.1057026 0.4746147 0.4035375 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= 2.55D-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= 363 363 363 363 363 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -1293.27392021279 -1293.27392021278 0.000000000018 -1293.27392021280 -0.000000000029 -1293.27392021 3 1.290109994783e+03 -5.128540710427e+03 1.509144250670e+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. PT136.200S 2024-09-24T00:49:33.000 -88.87568 -77.20286 -19.17572 -19.17502 -19.11101 -19.08633 -14.33358 -10.27267 -10.24719 -10.24700 -10.22300 -10.19886 -7.96206 -6.68510 -5.92578 -5.92223 -5.91589 -4.84745 -4.84664 -4.84561 -1.10687 -1.05844 -1.03872 -0.99681 -0.92152 -0.81415 -0.75696 -0.72426 -0.71751 -0.67326 -0.59483 -0.57879 -0.54181 -0.52149 -0.50819 -0.49835 -0.48335 -0.48039 -0.46660 -0.46074 -0.45445 -0.43449 -0.42117 -0.41259 -0.39756 -0.39007 -0.38221 -0.37197 -0.35543 -0.35113 -0.33573 -0.32205 -0.31428 -0.28331 -0.25875 -0.25153 -0.02808 -0.01629 -0.00426 0.00075 0.01266 0.02063 0.02686 0.03147 0.03469 0.04499 0.04745 0.05073 0.05297 0.05655 0.06420 0.06664 0.07399 0.07939 0.08140 0.08651 0.09810 0.10311 0.10560 0.10796 0.11149 0.11857 0.12418 0.13267 0.13493 0.14305 0.14722 0.15222 0.15672 0.16127 0.16481 0.16861 0.17138 0.18060 0.18266 0.18692 0.19307 0.20338 0.20704 0.21342 0.22033 0.22278 0.22982 0.23378 0.23953 0.24912 0.25526 0.25772 0.27186 0.27715 0.28621 0.29261 0.29577 0.30329 0.30615 0.31050 0.31644 0.32681 0.32777 0.33164 0.34210 0.34943 0.35220 0.35737 0.36228 0.36935 0.37452 0.38882 0.39896 0.40505 0.41298 0.41888 0.43245 0.44360 0.45027 0.46405 0.47478 0.48328 0.49089 0.49784 0.52361 0.53526 0.54259 0.55908 0.56183 0.58707 0.60023 0.60667 0.61955 0.62252 0.62676 0.63494 0.64623 0.65822 0.66891 0.67852 0.68206 0.69858 0.70256 0.70853 0.72114 0.74354 0.75285 0.77724 0.78704 0.80417 0.83160 0.84332 0.87027 0.88829 0.90379 0.91066 0.92260 0.93288 0.93774 0.98218 0.99683 1.01784 1.02106 1.02705 1.05079 1.06894 1.07720 1.09582 1.10523 1.11307 1.14352 1.15130 1.17617 1.17950 1.20065 1.20369 1.21025 1.21969 1.22645 1.24820 1.26020 1.28389 1.29149 1.34305 1.35782 1.37492 1.41082 1.42443 1.43163 1.46100 1.49933 1.51394 1.52360 1.53136 1.54655 1.54842 1.55454 1.56329 1.56481 1.57227 1.59384 1.61801 1.62353 1.63431 1.64719 1.65121 1.66677 1.67882 1.68845 1.69286 1.70549 1.72260 1.73521 1.74249 1.75901 1.77777 1.81443 1.82570 1.85386 1.86809 1.89347 1.89978 1.92728 1.93336 1.96107 1.98626 2.00083 2.04873 2.07682 2.09812 2.10341 2.11193 2.14748 2.15776 2.16387 2.17276 2.23359 2.29997 2.35518 2.40523 2.41671 2.43314 2.45485 2.46020 2.46999 2.47637 2.48227 2.50531 2.50897 2.53007 2.53429 2.56405 2.57645 2.58846 2.60369 2.61301 2.63618 2.67149 2.72286 2.75552 2.76310 2.79738 2.80592 2.83088 2.83599 2.85515 2.87530 2.89048 2.91667 2.94017 2.94300 2.95102 2.96664 2.97955 2.99562 3.01009 3.05941 3.07619 3.09065 3.09322 3.10822 3.19902 3.20544 3.23166 3.36613 3.39341 3.40880 3.56746 3.57505 3.63435 3.75824 3.76061 3.76579 3.78730 3.79103 3.80566 3.83406 3.88042 3.96084 3.97776 4.00646 4.13114 4.85376 4.94163 4.97665 4.99752 5.03550 5.04422 5.09751 5.11875 5.17558 5.24167 5.27228 5.44717 5.46639 5.78051 7.25417 7.92925 13.93789 13.96812 14.06289 17.32444 17.44821 17.46097 23.82695 23.87181 23.87953 23.88517 23.93171 35.60040 49.87001 49.87215 49.91748 50.03096 163.35920 189.11556 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 0.254631 0.046684 -0.138029 -0.193069 -0.357511 -0.351856 -0.154028 -0.438060 -0.148546 -0.303449 -0.230025 -0.256775 0.227948 0.234313 0.314912 0.167763 0.177208 0.172251 0.166452 0.172032 0.183527 0.163755 0.155171 0.134702 -0.00000 4.6227 1.1535 2.1121 5.2116 -90.3058 -74.6372 -91.7266 -4.4434 -4.8661 -4.8633 -4.7492 10.9193 -6.1701 -4.4434 -4.8661 -4.8633 90.0042 18.6401 -0.1133 13.5417 24.3737 33.7662 9.5116 1.4786 1.7141 -8.3460 -2550.8728 -902.9786 -446.3777 -111.1279 -50.9152 40.6949 -20.4187 -0.7278 -10.6530 -502.7625 -487.2311 -222.8844 -36.8301 -10.7086 -8.4942 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTIDUENYA ALCAMI 2024-09-24T00:00:00.000 0 Wavefunction Omethoate CONF25 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1293.2739202 RMSD=5.950e-10 Dipole=1.6658611,1.0712376,0.5305435 Quadrupole=-1.1163415,3.5480279,-2.4316864,-6.6338293,-1.4715269,-5.5441442 PG=C01 [X(C5H12N1O4P1S1)] 0 0.2935182046 -1.2797554296 -0.8517586851 0 1.0116867078 0.5724287801 -0.1634763917 0 0.7254266788 1.5492622556 -1.3949750329 0 2.6227877072 0.5097831114 -0.2054092504 0 0.4604048999 0.9695045884 1.1634105119 0 -3.1776625719 -1.6078501004 -0.2360089815 0 -2.374910134 0.2236759167 0.8530409307 0 -0.8987337288 -1.6805622757 0.5142413671 0 -2.2663617573 -1.0210276211 0.3297236476 0 1.2323299156 2.9062511181 -1.3978243686 0 3.340050567 -0.176890316 0.8430210667 0 -3.5864351215 1.0086015442 0.6776105407 0 -1.0350994311 -2.7577345688 0.4343087648 0 -0.4341342311 -1.4306470631 1.467006783 0 -1.5359336709 0.6715521437 1.2067010035 0 0.8251293259 3.3712786244 -2.2929191515 0 2.3228374277 2.8971235189 -1.4396279892 0 0.8896971711 3.44189551 -0.5098697288 0 4.3969549665 -0.016696549 0.6399297282 0 3.1166031999 -1.246801933 0.8122008483 0 3.0738845415 0.2354832265 1.8180360727 0 -4.4597500308 0.3871059435 0.8787974891 0 -3.6731415195 1.3930145184 -0.3441763057 0 -3.5696658898 1.846080256 1.3755725585 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=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 201.0965609999999 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:.2935,-1.2798,-.8518;1.0117,.5724,-.1635;.7254,1.5493,-1.395;2.6228,.5098,-.2054;.4604,.9695,1.1634;-3.1777,-1.6079,-.236;-2.3749,.2237,.853;-.8987,-1.6806,.5142;-2.2664,-1.021,.3297;1.2323,2.9063,-1.3978;3.3401,-.1769,.843;-3.5864,1.0086,.6776;-1.0351,-2.7577,.4343;-.4341,-1.4306,1.467;-1.5359,.6716,1.2067;.8251,3.3713,-2.2929;2.3228,2.8971,-1.4396;.8897,3.4419,-.5099;4.397,-.0167,.6399;3.1166,-1.2468,.8122;3.0739,.2355,1.818;-4.4597,.3871,.8788;-3.6731,1.393,-.3442;-3.5697,1.8461,1.3756; 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 CONF25 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 1036.0351794275 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 -0.0226346669 0.000000 2.102400 0.000000 2.912897 1.597729 0.000000 3.007609 1.612864 2.468919 0.000000 3.024554 1.490708 2.636606 2.600175 0.000000 3.540606 4.723296 5.152152 6.174992 4.672972 0.000000 3.505304 3.553023 4.052511 5.116557 2.948152 2.277044 0.000000 1.856897 3.030673 4.088370 4.209112 3.048202 2.400350 2.433106 0.000000 2.831223 3.678036 4.304855 5.151071 3.477428 1.222654 1.354596 1.529523 0.000000 4.324605 2.649344 1.448578 3.016336 3.302541 6.416772 5.027403 5.407059 5.536134 0.000000 3.656494 2.644956 3.850258 1.444020 3.115964 6.759625 5.728990 4.509592 5.692794 4.355415 0.000000 4.757056 4.694720 4.814569 6.291502 4.076082 2.801359 1.454193 3.805526 2.446020 5.579337 7.029150 0.000000 2.367196 3.954323 4.999595 4.946317 4.081720 2.522328 3.295336 1.088708 2.131454 6.370140 5.096051 4.555634 0.000000 2.434937 2.959930 4.291315 3.988360 2.579360 3.233978 2.623042 1.089069 2.195053 5.458301 4.025635 4.063260 1.785717 0.000000 3.375167 2.894405 3.557084 4.394905 2.018915 3.157904 1.014667 2.533371 2.041431 4.409163 4.962594 2.144317 3.550695 2.387669 0.000000 4.898129 3.521774 2.033713 3.972081 4.224661 6.711553 5.481306 6.030999 5.977284 1.087776 5.361758 5.819638 6.961539 6.227462 5.011036 0.000000 4.680817 2.958358 2.090561 2.704193 3.736332 7.211032 5.871327 5.928856 6.288343 1.091347 3.961663 6.555053 6.838479 5.897374 5.181345 1.787752 0.000000 4.771405 2.892872 2.095819 3.419588 3.016103 6.489865 4.782481 5.521491 5.530218 1.092143 4.574949 5.231328 6.559857 5.422383 4.062647 1.785615 1.793075 0.000000 4.545178 3.528820 4.480311 2.034563 4.091827 7.789343 6.779480 5.552348 6.745717 4.765597 1.088097 8.049048 6.087921 5.101248 5.999507 5.730438 4.137254 5.058138 0.000000 3.277141 2.948257 4.290376 2.089252 3.477176 6.391156 5.685129 4.049674 5.409258 5.067795 1.093430 7.073590 4.434225 3.615288 5.047951 6.018246 4.782564 5.356385 1.783855 0.000000 4.141762 2.879685 4.191027 2.091186 2.792418 6.833653 5.533599 4.599218 5.684375 4.567941 1.091582 6.801334 5.268567 3.899411 4.670579 5.638268 4.273263 4.524478 1.789426 1.791842 0.000000 5.326050 5.572908 5.779853 7.166093 4.962672 2.620380 2.091394 4.133883 2.663696 6.627886 7.820247 1.090602 4.670741 4.455985 2.955864 6.847994 7.594655 6.314802 8.869123 7.750820 7.593471 0.000000 4.809961 4.759583 4.525041 6.359094 4.420225 3.043417 2.118038 4.228604 2.874156 5.240583 7.284154 1.095144 4.979360 4.663112 2.737405 5.286357 6.278067 5.004484 8.251194 7.376074 7.178955 1.768126 0.000000 5.445736 4.997965 5.119751 6.529294 4.129754 3.831514 2.081508 4.506992 3.318540 5.645782 7.219432 1.090322 5.339018 4.536172 2.354591 5.924381 6.614502 5.097788 8.214509 7.388471 6.850296 1.779787 1.781435 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:.033,-1.3152,-1.0247;1.1373,.1224,.0401;1.2705,1.3217,-1.0072;2.6656,-.3899,.0973;.5619,.446,1.3766;-3.4457,-.732,-.718;-2.313,.5988,.7417;-1.3744,-1.5692,.1597;-2.4828,-.5264,.0069;2.1205,2.4604,-.7257;3.0439,-1.4089,1.0479;-3.2395,1.7142,.6315;-1.7852,-2.5361,-.1262;-.9745,-1.6157,1.1716;-1.4318,.7271,1.2281;1.9611,3.1572,-1.5456;3.1655,2.1472,-.694;1.8332,2.9246,.2202;4.1212,-1.527,.9503;2.5461,-2.3518,.8055;2.7864,-1.0967,2.0617;-4.2651,1.3441,.6548;-3.0995,2.2634,-.3056;-3.0798,2.3912,1.4711; 1.1057026 0.4746147 0.4035375 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= 2.55D-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= 363 363 363 363 363 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -1293.27392021279 -1293.27392021278 0.000000000009 -1293.27392021282 -0.000000000037 -1293.27392021 3 1.290109994783e+03 -5.128540710427e+03 1.509144250670e+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 4.8902 253.54 0.0083 0.000 55 57 -0.16814 56 57 0.62988 56 58 0.18763 -1293.09420958 2 Singlet-A 5.4194 228.78 0.0012 0.000 54 57 0.33019 55 58 -0.10981 56 57 -0.18686 56 58 0.53259 56 59 0.12381 56 62 0.10733 3 Singlet-A 5.5485 223.46 0.0109 0.000 55 57 0.65053 55 58 -0.13060 56 57 0.18669 4 Singlet-A 5.8025 213.67 0.0021 0.000 54 57 0.58734 55 57 -0.11959 56 58 -0.33399 5 Singlet-A 5.9709 207.65 0.0267 0.000 55 57 0.13503 55 58 0.65575 56 58 0.13570 6 Singlet-A 6.0798 203.93 0.0083 0.000 54 58 -0.22279 56 57 0.11991 56 59 0.45942 56 60 -0.30110 56 61 -0.27183 56 62 -0.14310 7 Singlet-A 6.2496 198.39 0.0056 0.000 54 57 -0.10141 54 58 0.22909 55 59 0.12070 56 58 -0.11873 56 59 0.47781 56 60 0.35052 56 62 0.17051 8 Singlet-A 6.3342 195.74 0.0072 0.000 54 58 0.51998 54 59 0.10359 56 60 -0.43089 9 Singlet-A 6.3464 195.36 0.0046 0.000 54 58 -0.11660 55 59 0.61280 55 61 -0.25727 56 61 -0.12857 10 Singlet-A 6.4960 190.86 0.0009 0.000 54 58 -0.18741 55 59 0.10771 55 60 -0.31484 55 62 -0.12851 56 58 -0.11158 56 59 0.13236 56 60 -0.19793 56 61 0.49197 PT2532.800S 2024-09-24T00:54:55.000 -88.87568 -77.20286 -19.17572 -19.17502 -19.11101 -19.08633 -14.33358 -10.27267 -10.24719 -10.24700 -10.22300 -10.19886 -7.96206 -6.68510 -5.92578 -5.92223 -5.91589 -4.84745 -4.84664 -4.84561 -1.10687 -1.05844 -1.03872 -0.99681 -0.92152 -0.81415 -0.75696 -0.72426 -0.71751 -0.67326 -0.59483 -0.57879 -0.54181 -0.52149 -0.50819 -0.49835 -0.48335 -0.48039 -0.46660 -0.46074 -0.45445 -0.43449 -0.42117 -0.41259 -0.39756 -0.39007 -0.38221 -0.37197 -0.35543 -0.35113 -0.33573 -0.32205 -0.31428 -0.28331 -0.25875 -0.25153 -0.02808 -0.01629 -0.00426 0.00075 0.01266 0.02063 0.02686 0.03147 0.03469 0.04499 0.04745 0.05073 0.05297 0.05655 0.06420 0.06664 0.07399 0.07939 0.08140 0.08651 0.09810 0.10311 0.10560 0.10796 0.11149 0.11857 0.12418 0.13267 0.13493 0.14305 0.14722 0.15222 0.15672 0.16127 0.16481 0.16861 0.17138 0.18060 0.18266 0.18692 0.19307 0.20338 0.20704 0.21342 0.22033 0.22278 0.22982 0.23378 0.23953 0.24912 0.25526 0.25772 0.27186 0.27715 0.28621 0.29261 0.29577 0.30329 0.30615 0.31050 0.31644 0.32681 0.32777 0.33164 0.34210 0.34943 0.35220 0.35737 0.36228 0.36935 0.37452 0.38882 0.39896 0.40505 0.41298 0.41888 0.43245 0.44360 0.45027 0.46405 0.47478 0.48328 0.49089 0.49784 0.52361 0.53526 0.54259 0.55908 0.56183 0.58707 0.60023 0.60667 0.61955 0.62252 0.62676 0.63494 0.64623 0.65822 0.66891 0.67852 0.68206 0.69858 0.70256 0.70853 0.72114 0.74354 0.75285 0.77724 0.78704 0.80417 0.83160 0.84332 0.87027 0.88829 0.90379 0.91066 0.92260 0.93288 0.93774 0.98218 0.99683 1.01784 1.02106 1.02705 1.05079 1.06894 1.07720 1.09582 1.10523 1.11307 1.14352 1.15130 1.17617 1.17950 1.20065 1.20369 1.21025 1.21969 1.22645 1.24820 1.26020 1.28389 1.29149 1.34305 1.35782 1.37492 1.41082 1.42443 1.43163 1.46100 1.49933 1.51394 1.52360 1.53136 1.54655 1.54842 1.55454 1.56329 1.56481 1.57227 1.59384 1.61801 1.62353 1.63431 1.64719 1.65121 1.66677 1.67882 1.68845 1.69286 1.70549 1.72260 1.73521 1.74249 1.75901 1.77777 1.81443 1.82570 1.85386 1.86809 1.89347 1.89978 1.92728 1.93336 1.96107 1.98626 2.00083 2.04873 2.07682 2.09812 2.10341 2.11193 2.14748 2.15776 2.16387 2.17276 2.23359 2.29997 2.35518 2.40523 2.41671 2.43314 2.45485 2.46020 2.46999 2.47637 2.48227 2.50531 2.50897 2.53007 2.53429 2.56405 2.57645 2.58846 2.60369 2.61301 2.63618 2.67149 2.72286 2.75552 2.76310 2.79738 2.80592 2.83088 2.83599 2.85515 2.87530 2.89048 2.91667 2.94017 2.94300 2.95102 2.96664 2.97955 2.99562 3.01009 3.05941 3.07619 3.09065 3.09322 3.10822 3.19902 3.20544 3.23166 3.36613 3.39341 3.40880 3.56746 3.57505 3.63435 3.75824 3.76061 3.76579 3.78730 3.79103 3.80566 3.83406 3.88042 3.96084 3.97776 4.00646 4.13114 4.85376 4.94163 4.97665 4.99752 5.03550 5.04422 5.09751 5.11875 5.17558 5.24167 5.27228 5.44717 5.46639 5.78051 7.25417 7.92925 13.93789 13.96812 14.06289 17.32444 17.44821 17.46097 23.82695 23.87181 23.87953 23.88517 23.93171 35.60040 49.87001 49.87215 49.91748 50.03096 163.35920 189.11556 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 0.254631 0.046684 -0.138029 -0.193069 -0.357511 -0.351856 -0.154028 -0.438060 -0.148546 -0.303449 -0.230025 -0.256775 0.227948 0.234313 0.314912 0.167763 0.177208 0.172251 0.166452 0.172032 0.183527 0.163755 0.155171 0.134702 -0.00000 4.6227 1.1535 2.1121 5.2116 -90.3058 -74.6372 -91.7266 -4.4434 -4.8661 -4.8633 -4.7492 10.9193 -6.1701 -4.4434 -4.8661 -4.8633 90.0042 18.6401 -0.1133 13.5417 24.3737 33.7662 9.5116 1.4786 1.7141 -8.3460 -2550.8728 -902.9786 -446.3777 -111.1279 -50.9152 40.6949 -20.4187 -0.7278 -10.6530 -502.7625 -487.2311 -222.8844 -36.8301 -10.7086 -8.4942 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTIDUENYA ALCAMI 2024-09-24T00:00:00.000 0 Electronic spectrum OmethoateCONF25 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1293.2739202 RMSD=5.950e-10 PG=C01 [X(C5H12N1O4P1S1)] 0 0.2935182046 -1.2797554296 -0.8517586851 0 1.0116867078 0.5724287801 -0.1634763917 0 0.7254266788 1.5492622556 -1.3949750329 0 2.6227877072 0.5097831114 -0.2054092504 0 0.4604048999 0.9695045884 1.1634105119 0 -3.1776625719 -1.6078501004 -0.2360089815 0 -2.374910134 0.2236759167 0.8530409307 0 -0.8987337288 -1.6805622757 0.5142413671 0 -2.2663617573 -1.0210276211 0.3297236476 0 1.2323299156 2.9062511181 -1.3978243686 0 3.340050567 -0.176890316 0.8430210667 0 -3.5864351215 1.0086015442 0.6776105407 0 -1.0350994311 -2.7577345688 0.4343087648 0 -0.4341342311 -1.4306470631 1.467006783 0 -1.5359336709 0.6715521437 1.2067010035 0 0.8251293259 3.3712786244 -2.2929191515 0 2.3228374277 2.8971235189 -1.4396279892 0 0.8896971711 3.44189551 -0.5098697288 0 4.3969549665 -0.016696549 0.6399297282 0 3.1166031999 -1.246801933 0.8122008483 0 3.0738845415 0.2354832265 1.8180360727 0 -4.4597500308 0.3871059435 0.8787974891 0 -3.6731415195 1.3930145184 -0.3441763057 0 -3.5696658898 1.846080256 1.3755725585 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=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 201.0965609999999 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:.2935,-1.2798,-.8518;1.0117,.5724,-.1635;.7254,1.5493,-1.395;2.6228,.5098,-.2054;.4604,.9695,1.1634;-3.1777,-1.6079,-.236;-2.3749,.2237,.853;-.8987,-1.6806,.5142;-2.2664,-1.021,.3297;1.2323,2.9063,-1.3978;3.3401,-.1769,.843;-3.5864,1.0086,.6776;-1.0351,-2.7577,.4343;-.4341,-1.4306,1.467;-1.5359,.6716,1.2067;.8251,3.3713,-2.2929;2.3228,2.8971,-1.4396;.8897,3.4419,-.5099;4.397,-.0167,.6399;3.1166,-1.2468,.8122;3.0739,.2355,1.818;-4.4597,.3871,.8788;-3.6731,1.393,-.3442;-3.5697,1.8461,1.3756; 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 CONF25 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 1036.0351794275 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 -0.0226346669 0.000000 2.102400 0.000000 2.912897 1.597729 0.000000 3.007609 1.612864 2.468919 0.000000 3.024554 1.490708 2.636606 2.600175 0.000000 3.540606 4.723296 5.152152 6.174992 4.672972 0.000000 3.505304 3.553023 4.052511 5.116557 2.948152 2.277044 0.000000 1.856897 3.030673 4.088370 4.209112 3.048202 2.400350 2.433106 0.000000 2.831223 3.678036 4.304855 5.151071 3.477428 1.222654 1.354596 1.529523 0.000000 4.324605 2.649344 1.448578 3.016336 3.302541 6.416772 5.027403 5.407059 5.536134 0.000000 3.656494 2.644956 3.850258 1.444020 3.115964 6.759625 5.728990 4.509592 5.692794 4.355415 0.000000 4.757056 4.694720 4.814569 6.291502 4.076082 2.801359 1.454193 3.805526 2.446020 5.579337 7.029150 0.000000 2.367196 3.954323 4.999595 4.946317 4.081720 2.522328 3.295336 1.088708 2.131454 6.370140 5.096051 4.555634 0.000000 2.434937 2.959930 4.291315 3.988360 2.579360 3.233978 2.623042 1.089069 2.195053 5.458301 4.025635 4.063260 1.785717 0.000000 3.375167 2.894405 3.557084 4.394905 2.018915 3.157904 1.014667 2.533371 2.041431 4.409163 4.962594 2.144317 3.550695 2.387669 0.000000 4.898129 3.521774 2.033713 3.972081 4.224661 6.711553 5.481306 6.030999 5.977284 1.087776 5.361758 5.819638 6.961539 6.227462 5.011036 0.000000 4.680817 2.958358 2.090561 2.704193 3.736332 7.211032 5.871327 5.928856 6.288343 1.091347 3.961663 6.555053 6.838479 5.897374 5.181345 1.787752 0.000000 4.771405 2.892872 2.095819 3.419588 3.016103 6.489865 4.782481 5.521491 5.530218 1.092143 4.574949 5.231328 6.559857 5.422383 4.062647 1.785615 1.793075 0.000000 4.545178 3.528820 4.480311 2.034563 4.091827 7.789343 6.779480 5.552348 6.745717 4.765597 1.088097 8.049048 6.087921 5.101248 5.999507 5.730438 4.137254 5.058138 0.000000 3.277141 2.948257 4.290376 2.089252 3.477176 6.391156 5.685129 4.049674 5.409258 5.067795 1.093430 7.073590 4.434225 3.615288 5.047951 6.018246 4.782564 5.356385 1.783855 0.000000 4.141762 2.879685 4.191027 2.091186 2.792418 6.833653 5.533599 4.599218 5.684375 4.567941 1.091582 6.801334 5.268567 3.899411 4.670579 5.638268 4.273263 4.524478 1.789426 1.791842 0.000000 5.326050 5.572908 5.779853 7.166093 4.962672 2.620380 2.091394 4.133883 2.663696 6.627886 7.820247 1.090602 4.670741 4.455985 2.955864 6.847994 7.594655 6.314802 8.869123 7.750820 7.593471 0.000000 4.809961 4.759583 4.525041 6.359094 4.420225 3.043417 2.118038 4.228604 2.874156 5.240583 7.284154 1.095144 4.979360 4.663112 2.737405 5.286357 6.278067 5.004484 8.251194 7.376074 7.178955 1.768126 0.000000 5.445736 4.997965 5.119751 6.529294 4.129754 3.831514 2.081508 4.506992 3.318540 5.645782 7.219432 1.090322 5.339018 4.536172 2.354591 5.924381 6.614502 5.097788 8.214509 7.388471 6.850296 1.779787 1.781435 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:.033,-1.3152,-1.0247;1.1373,.1224,.0401;1.2705,1.3217,-1.0072;2.6656,-.3899,.0973;.5619,.446,1.3766;-3.4457,-.732,-.718;-2.313,.5988,.7417;-1.3744,-1.5692,.1597;-2.4828,-.5264,.0069;2.1205,2.4604,-.7257;3.0439,-1.4089,1.0479;-3.2395,1.7142,.6315;-1.7852,-2.5361,-.1262;-.9745,-1.6157,1.1716;-1.4318,.7271,1.2281;1.9611,3.1572,-1.5456;3.1655,2.1472,-.694;1.8332,2.9246,.2202;4.1212,-1.527,.9503;2.5461,-2.3518,.8055;2.7864,-1.0967,2.0617;-4.2651,1.3441,.6548;-3.0995,2.2634,-.3056;-3.0798,2.3912,1.4711; 1.1057026 0.4746147 0.4035375 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= 1.71D-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= 660 660 660 660 660 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -1293.27735081006 -1293.35240576234 -0.075054952284 -1293.35061504381 0.001790718527 -1293.35449864260 -0.003883598783 -1293.35454715118 -0.000048508582 -1293.35456701016 -0.000019858985 -1293.35456817910 -0.000001168938 -1293.35456827114 -0.000000092041 -1293.35456829945 -0.000000028306 -1293.35456830140 -0.000000001949 -1293.35456830148 -0.000000000084 -1293.35456830 11 1.289829513156e+03 -5.128916748445e+03 1.509720122227e+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. PT2420.400S 2024-09-24T00:59:59.000 -88.87321 -77.18602 -19.17403 -19.17390 -19.10662 -19.08519 -14.33193 -10.26961 -10.24439 -10.24332 -10.21969 -10.19679 -7.95866 -6.66414 -5.92192 -5.91878 -5.91347 -4.82700 -4.82627 -4.82466 -1.09872 -1.05271 -1.03475 -0.98702 -0.91887 -0.80912 -0.75173 -0.72053 -0.71464 -0.66976 -0.59079 -0.57601 -0.53716 -0.51819 -0.50513 -0.49553 -0.48102 -0.47851 -0.46472 -0.45751 -0.45274 -0.43144 -0.41868 -0.41067 -0.39577 -0.38737 -0.37932 -0.37072 -0.35363 -0.35000 -0.33407 -0.32093 -0.31233 -0.28279 -0.25821 -0.25080 -0.02998 -0.01444 -0.00346 0.00127 0.01181 0.01997 0.02511 0.03099 0.03443 0.04195 0.04604 0.04911 0.05262 0.05328 0.06143 0.06463 0.07223 0.07680 0.07940 0.08473 0.09580 0.10091 0.10306 0.10588 0.10936 0.11631 0.12120 0.12932 0.13106 0.13722 0.14337 0.14756 0.15361 0.15728 0.15871 0.16138 0.16760 0.17465 0.17598 0.18047 0.18927 0.19743 0.20300 0.20570 0.21334 0.21504 0.21826 0.22671 0.23088 0.23843 0.24141 0.24354 0.25482 0.25861 0.26397 0.26693 0.27262 0.27651 0.28056 0.29129 0.29575 0.29843 0.30422 0.30713 0.31323 0.31573 0.32235 0.32556 0.32976 0.33244 0.34003 0.34430 0.34734 0.35367 0.35811 0.36521 0.37016 0.37523 0.38079 0.39427 0.39876 0.40331 0.40650 0.41534 0.42857 0.43432 0.43824 0.44375 0.45749 0.46179 0.47154 0.47881 0.48037 0.49052 0.49284 0.50253 0.50511 0.50707 0.51501 0.53051 0.53407 0.54780 0.55902 0.57648 0.58000 0.58667 0.58936 0.59964 0.60808 0.61808 0.62320 0.62746 0.63931 0.64276 0.65028 0.65621 0.65967 0.66027 0.67438 0.68200 0.68975 0.69495 0.70331 0.70923 0.72254 0.72782 0.73163 0.74389 0.74690 0.76062 0.76397 0.78557 0.80037 0.80207 0.80576 0.81342 0.82353 0.83362 0.83720 0.84729 0.85885 0.86711 0.88413 0.89386 0.90249 0.90726 0.91241 0.92513 0.93195 0.95142 0.95846 0.96646 0.97009 0.98247 0.99183 1.00239 1.00959 1.01265 1.02433 1.03784 1.04009 1.04618 1.05040 1.06159 1.06860 1.07256 1.08156 1.08263 1.08928 1.09539 1.10238 1.10577 1.10882 1.11526 1.11923 1.12748 1.13075 1.14622 1.14801 1.15303 1.16261 1.17357 1.18063 1.19141 1.19646 1.20966 1.21524 1.22250 1.22513 1.23930 1.25284 1.25507 1.26087 1.26839 1.27265 1.28768 1.29138 1.29848 1.30734 1.31165 1.32397 1.32592 1.33963 1.34750 1.35720 1.36523 1.36851 1.38338 1.39152 1.39415 1.40091 1.41196 1.42489 1.42830 1.44139 1.46111 1.47760 1.48057 1.49342 1.51301 1.51959 1.53215 1.54256 1.55949 1.57220 1.60896 1.61522 1.64573 1.65010 1.67100 1.69170 1.71214 1.72806 1.76454 1.78381 1.80262 1.81761 1.82938 1.83997 1.84650 1.87049 1.88283 1.89399 1.91911 1.92504 1.93590 1.94000 1.94712 1.95628 1.97648 1.98293 1.98307 1.99674 2.00913 2.01466 2.03314 2.04538 2.05669 2.06803 2.07554 2.08393 2.10530 2.11392 2.12624 2.15044 2.16861 2.18236 2.19328 2.21695 2.23066 2.24450 2.26038 2.28180 2.29244 2.31098 2.33050 2.35943 2.38529 2.42838 2.44481 2.45309 2.47292 2.49292 2.52970 2.55515 2.63914 2.67474 2.69646 2.70845 2.71941 2.75270 2.76670 2.77374 2.78299 2.79125 2.80207 2.84406 2.87549 2.88665 2.90238 2.91036 2.91248 2.92218 2.93262 2.94900 2.96888 3.00425 3.01156 3.02306 3.04174 3.05851 3.06776 3.09174 3.11888 3.14423 3.18868 3.23501 3.25642 3.26815 3.27844 3.28842 3.29452 3.30513 3.31789 3.32054 3.33000 3.34101 3.34942 3.37035 3.40175 3.44131 3.46142 3.48571 3.50257 3.51212 3.51625 3.53525 3.54489 3.54743 3.56401 3.57583 3.58489 3.59545 3.62836 3.63461 3.64763 3.67010 3.67315 3.70076 3.71668 3.74490 3.75651 3.76047 3.77386 3.77910 3.79366 3.81827 3.83162 3.84507 3.86404 3.86898 3.89734 3.95029 4.02505 4.07893 4.09988 4.11782 4.15179 4.15629 4.17460 4.18948 4.20800 4.22449 4.23857 4.25290 4.25747 4.26878 4.28084 4.28495 4.30992 4.32566 4.33600 4.37111 4.38240 4.39238 4.40042 4.40764 4.43253 4.44312 4.45194 4.46258 4.47606 4.48301 4.49427 4.50906 4.51985 4.53341 4.58859 4.68342 4.71119 4.71654 4.72855 4.75393 4.78257 4.81769 4.82965 4.85714 4.89787 4.90683 4.95545 4.97067 5.00934 5.01794 5.05385 5.07343 5.11094 5.12481 5.14310 5.15649 5.16777 5.17223 5.19819 5.23071 5.24978 5.25611 5.28214 5.30456 5.32941 5.35611 5.37517 5.40683 5.42459 5.42946 5.45961 5.51311 5.55522 5.56465 5.57890 5.59438 5.61692 5.62499 5.63884 5.65117 5.67092 5.67598 5.72307 5.74509 5.75418 5.78233 5.78646 5.79666 5.80851 5.81976 5.84314 5.86177 5.95539 5.97147 6.03685 6.17349 6.28846 6.32652 6.34772 6.38668 6.47742 6.75162 6.85763 7.12618 7.25189 7.25618 7.28263 7.29433 7.31151 7.33165 7.35074 7.37004 7.40200 7.61063 7.67161 7.77870 7.89403 7.90082 7.90543 7.91993 7.92761 7.95035 7.97670 8.05325 8.08677 8.09642 8.24442 8.25982 8.29808 8.39776 10.39817 10.60964 10.79070 11.17817 11.30381 14.13464 14.21588 14.25549 14.35736 14.38244 14.38736 14.40544 14.41551 14.41975 14.43514 14.46292 14.46603 14.48188 14.50849 14.55335 14.66635 14.70112 14.77660 14.86242 14.87933 14.89256 15.07023 15.08766 17.49256 17.74750 17.88866 24.24481 24.25601 24.25999 24.36552 25.15583 36.12859 50.09482 50.11920 50.13861 50.46469 164.35801 189.32928 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 -0.356092 0.952398 -0.446235 -0.494832 -0.594186 -0.756154 -0.735554 -0.352766 0.907600 -0.096847 -0.094656 -0.035142 0.185420 0.208585 0.291971 0.155783 0.170826 0.170503 0.150035 0.165320 0.172569 0.147862 0.144023 0.139568 -0.00000 4.5849 1.1530 1.9124 5.0998 -89.8594 -74.7272 -90.6797 -4.3394 -5.1244 -4.7214 -4.7707 10.3616 -5.5909 -4.3394 -5.1244 -4.7214 90.4781 17.6302 -0.3780 13.1519 23.4764 32.4381 9.4559 1.8321 1.3262 -7.7650 -2542.9108 -907.1281 -442.6307 -106.3304 -52.4596 39.8052 -19.3968 -1.6229 -10.0916 -507.6211 -485.7141 -222.5392 -35.0191 -10.9653 -7.5764 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTIDUENYA ALCAMI 2024-09-24T00:00:00.000 0 Single Point Omethoate CONF25 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1293.3545683 RMSD=8.673e-09 Dipole=1.6463347,1.0526008,0.4552486 Quadrupole=-1.2339802,3.2478834,-2.0139031,-6.492747,-1.6778084,-5.3677522 PG=C01 [X(C5H12N1O4P1S1)] 0 0.2935182046 -1.2797554296 -0.8517586851 0 1.0116867078 0.5724287801 -0.1634763917 0 0.7254266788 1.5492622556 -1.3949750329 0 2.6227877072 0.5097831114 -0.2054092504 0 0.4604048999 0.9695045884 1.1634105119 0 -3.1776625719 -1.6078501004 -0.2360089815 0 -2.374910134 0.2236759167 0.8530409307 0 -0.8987337288 -1.6805622757 0.5142413671 0 -2.2663617573 -1.0210276211 0.3297236476 0 1.2323299156 2.9062511181 -1.3978243686 0 3.340050567 -0.176890316 0.8430210667 0 -3.5864351215 1.0086015442 0.6776105407 0 -1.0350994311 -2.7577345688 0.4343087648 0 -0.4341342311 -1.4306470631 1.467006783 0 -1.5359336709 0.6715521437 1.2067010035 0 0.8251293259 3.3712786244 -2.2929191515 0 2.3228374277 2.8971235189 -1.4396279892 0 0.8896971711 3.44189551 -0.5098697288 0 4.3969549665 -0.016696549 0.6399297282 0 3.1166031999 -1.246801933 0.8122008483 0 3.0738845415 0.2354832265 1.8180360727 0 -4.4597500308 0.3871059435 0.8787974891 0 -3.6731415195 1.3930145184 -0.3441763057 0 -3.5696658898 1.846080256 1.3755725585