Gaussian 16 GINC-GALAPAGAR LAMSABHI Optimization 7H2O-solo/ CONF31 gas EM64L-G16RevC.01 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 21 21 35 35 238 (5D, 7F) 6-311+G(d,p) 57 57 C1[X(H14O7)] C1[X(H14O7)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 111.99579999999999 0 1 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.7492,1.8533,-.6525;-.2341,2.1622,.1251;-.0838,1.5015,-1.2732;1.5924,-.0619,-1.4047;-.7016,-2.0779,-1.3109;-1.2808,-1.4563,-.8065;-1.9482,-.2521,.1611;-2.8945,-.1021,.1942;-1.1999,-2.8865,-1.4358;-1.5279,.6097,-.1739;1.1069,.3408,-2.1348;.5426,-.3725,-2.4477;1.5543,-1.6419,.1164;2.1893,-2.3557,.1872;.7814,-1.9906,-.3741;.165,-.319,2.2251;.771,-.8115,1.6479;-.6897,-.3939,1.7791;.68,2.2716,1.621;.3129,2.8327,2.3051;.5741,1.3487,1.9444; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071358/Gau-23304.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071358/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/gas/CONF31/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ 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=41/1,2,3 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=41/1,2,3 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 7H2O-solo/ CONF31 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 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 (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 1 1 1 2 3 4 5 5 5 6 7 7 11 13 13 13 16 16 16 19 19 2 3 10 19 11 11 6 9 15 7 8 10 12 14 15 17 17 18 21 20 21 0.9825 0.9756 1.5433 1.7565 1.8728 0.9649 0.9881 0.958 1.7562 1.6828 0.9587 1.0157 0.9618 0.958 0.9796 1.9101 0.9711 0.967 1.7399 0.9579 0.9836 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 1 6 6 9 6 6 8 3 3 4 14 14 15 5 17 17 18 13 2 2 20 1 1 1 3 5 5 5 7 7 7 11 11 11 13 13 13 15 16 16 16 17 19 19 19 3 10 10 11 9 15 15 8 10 10 4 12 12 15 17 17 13 18 21 21 16 20 21 21 105.0252 105.8061 104.5316 161.7704 107.0177 101.0365 123.4163 121.5533 104.6805 106.6851 103.3216 103.6691 103.4064 107.1409 122.4449 103.4566 161.9944 103.7762 104.0973 101.9925 162.3569 116.4364 99.5286 105.8695 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A25 A26 A27 A28 A29 A30 A31 A32 1 5 1 16 1 5 1 16 2 6 10 21 2 6 10 21 19 7 7 19 19 7 7 19 4 4 12 3 4 4 12 3 -1 -1 -1 -1 -2 -2 -2 -2 171.6745 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 168.5729 176.5922 168.8228 192.6768 185.3035 175.0555 175.0936 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 2 2 3 3 3 3 10 10 2 10 1 1 12 9 9 15 15 6 9 14 17 14 15 18 21 17 17 18 18 1 1 1 1 1 1 1 1 1 1 3 3 4 5 5 5 5 5 5 13 13 13 13 16 16 16 16 16 16 7 7 7 7 19 19 19 19 3 3 11 11 11 7 7 7 7 15 15 15 15 17 17 17 17 19 19 19 19 6 8 6 8 20 21 20 21 11 11 4 12 3 8 10 8 10 13 13 5 5 16 16 13 13 2 20 2 20 -116.1784 112.924 -6.5714 -137.4689 163.4925 -85.713 -89.602 21.1924 86.0864 -25.0704 -47.2504 60.3754 107.8237 -33.048 -154.2079 -162.4313 76.4089 -48.974 -168.047 -162.5581 66.8195 -157.5742 -36.83 24.4446 -81.9442 76.8957 -164.2626 -29.4344 89.4072 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 245 A 238 A 364 245 395.0836092855 21 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=141 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= 238 RedAO= T EigKep= 3.41D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Berny optimization. local minimum Step number 27 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00110 0.00185 0.00360 0.00416 0.00629 0.00752 0.01041 0.01114 0.01288 0.01675 0.01806 0.02498 0.02505 0.02907 0.03471 0.03769 0.04210 0.04635 0.04783 0.05152 0.05487 0.05863 0.06394 0.06739 0.06755 0.07338 0.07935 0.08747 0.09580 0.09880 0.10479 0.11077 0.12383 0.12771 0.13511 0.13993 0.15453 0.15629 0.17929 0.19370 0.20401 0.22585 0.43483 0.48788 0.49523 0.50357 0.51829 0.52154 0.52777 0.53327 0.54422 0.55728 0.55904 0.55983 0.56323 0.57754 1.23180 -8.31807022e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 1.85068 1.84911 3.01228 3.42654 3.52921 1.82892 1.86758 1.81637 3.47128 3.27228 1.81734 1.91311 1.83122 1.81716 1.84779 3.62095 1.83900 1.83695 3.32820 1.81505 1.86114 1.83380 1.87592 1.80949 2.79416 1.87537 1.85897 2.28249 2.16925 1.85312 1.87185 1.88915 1.81741 1.79423 1.87000 2.14013 1.81163 2.68806 1.81755 1.91832 1.81576 2.85149 2.30179 1.75243 1.86970 2.90382 2.86806 3.02393 2.88252 3.40191 3.20458 3.03100 3.08369 -2.09702 1.81227 -0.18732 -2.56121 2.74780 -1.43944 -1.69533 0.40062 1.70871 -0.25806 -1.15831 0.74196 1.91609 -0.12035 -2.30480 -2.65910 1.43963 -0.89422 3.08570 -2.94877 1.04724 -2.72755 -0.61276 0.39679 -1.53931 1.40359 -2.46973 -0.49036 1.91950 -0.00001 -0.00001 -0.00003 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00003 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00000 0.00002 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00004 0.00001 0.00027 0.00043 -0.00007 0.00000 -0.00003 -0.00002 0.00025 -0.00003 -0.00001 -0.00009 -0.00002 -0.00001 -0.00002 -0.00029 0.00002 -0.00001 -0.00023 -0.00002 -0.00000 0.00000 0.00014 -0.00011 -0.00002 0.00007 0.00008 -0.00021 0.00012 0.00013 0.00003 0.00012 0.00004 0.00002 0.00002 -0.00045 -0.00019 0.00013 0.00005 -0.00033 0.00003 0.00024 0.00064 -0.00019 0.00006 -0.00026 -0.00014 -0.00003 0.00026 0.00007 0.00010 0.00001 0.00017 -0.00004 -0.00032 -0.00003 -0.00031 -0.00033 -0.00002 -0.00045 -0.00014 0.00030 0.00018 -0.00012 -0.00004 0.00010 -0.00014 -0.00047 0.00006 -0.00027 -0.00013 -0.00012 -0.00048 0.00017 0.00116 0.00071 -0.00084 -0.00076 0.00006 0.00086 0.00005 0.00085 -0.00001 -0.00001 -0.00021 0.00003 -0.00012 0.00001 0.00000 -0.00000 -0.00011 -0.00009 -0.00000 0.00003 -0.00003 -0.00001 -0.00000 -0.00032 0.00000 -0.00002 -0.00007 0.00000 0.00000 -0.00002 0.00008 0.00003 0.00004 -0.00001 0.00006 -0.00009 0.00015 0.00009 -0.00006 0.00005 0.00009 -0.00001 0.00005 -0.00006 -0.00020 0.00008 -0.00003 0.00000 0.00005 0.00003 -0.00004 0.00006 0.00002 0.00039 0.00027 -0.00007 0.00004 0.00035 0.00011 -0.00002 -0.00021 0.00024 0.00002 0.00024 0.00002 0.00055 0.00046 0.00061 0.00052 -0.00018 -0.00027 0.00042 0.00047 0.00011 -0.00038 -0.00058 -0.00019 -0.00038 0.00034 0.00038 -0.00002 0.00015 0.00034 0.00019 -0.00037 -0.00041 -0.00043 -0.00050 -0.00042 -0.00048 -0.00005 0.00000 0.00006 0.00046 -0.00019 0.00001 -0.00003 -0.00002 0.00014 -0.00012 -0.00001 -0.00006 -0.00006 -0.00001 -0.00003 -0.00062 0.00002 -0.00004 -0.00030 -0.00002 0.00000 -0.00002 0.00022 -0.00007 0.00002 0.00006 0.00014 -0.00030 0.00028 0.00022 -0.00003 0.00018 0.00012 0.00001 0.00007 -0.00051 -0.00039 0.00020 0.00002 -0.00033 0.00008 0.00028 0.00060 -0.00013 0.00009 0.00013 0.00012 -0.00009 0.00029 0.00042 0.00021 -0.00000 -0.00004 0.00020 -0.00030 0.00021 -0.00029 0.00022 0.00044 0.00016 0.00038 0.00012 -0.00009 0.00030 0.00043 0.00021 -0.00052 -0.00104 -0.00013 -0.00065 0.00021 0.00026 -0.00049 0.00032 0.00150 0.00091 -0.00121 -0.00117 -0.00037 0.00036 -0.00037 0.00037 1.85063 1.84911 3.01234 3.42701 3.52902 1.82893 1.86755 1.81636 3.47143 3.27216 1.81733 1.91305 1.83116 1.81715 1.84776 3.62034 1.83901 1.83692 3.32790 1.81503 1.86114 1.83378 1.87615 1.80942 2.79417 1.87543 1.85910 2.28219 2.16952 1.85334 1.87182 1.88932 1.81754 1.79423 1.87007 2.13962 1.81124 2.68827 1.81757 1.91799 1.81584 2.85177 2.30238 1.75230 1.86979 2.90395 2.86818 3.02384 2.88281 3.40233 3.20479 3.03099 3.08365 -2.09682 1.81197 -0.18711 -2.56150 2.74802 -1.43900 -1.69516 0.40100 1.70883 -0.25815 -1.15801 0.74239 1.91630 -0.12087 -2.30584 -2.65923 1.43898 -0.89402 3.08596 -2.94926 1.04756 -2.72604 -0.61186 0.39558 -1.54048 1.40322 -2.46937 -0.49073 1.91987 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000008 0.001796 0.000484 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.158194e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 2 3 4 5 5 5 6 7 7 11 13 13 13 16 16 16 19 19 2 3 10 19 11 11 6 9 15 7 8 10 12 14 15 17 17 18 21 20 21 0.9793 0.9785 1.594 1.8132 1.8676 0.9678 0.9883 0.9612 1.8369 1.7316 0.9617 1.0124 0.969 0.9616 0.9778 1.9161 0.9732 0.9721 1.7612 0.9605 0.9849 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 6 6 9 6 6 8 3 3 4 14 14 15 5 17 17 18 13 2 2 20 1 1 1 3 5 5 5 7 7 7 11 11 11 13 13 13 15 16 16 16 17 19 19 19 3 10 10 11 9 15 15 8 10 10 4 12 12 15 17 17 13 18 21 21 16 20 21 21 105.069 107.4825 103.6764 160.0933 107.4508 106.5111 130.7769 124.2886 106.1761 107.2491 108.2401 104.1302 102.8016 107.1432 122.6202 103.7987 154.0146 104.1379 109.9115 104.0351 163.3782 131.8826 100.4071 107.1262 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A25 A26 A27 A28 A29 A30 A31 1 5 1 16 1 5 1 2 6 10 21 2 6 10 19 7 7 19 19 7 7 4 4 12 3 4 4 12 -1 -1 -1 -1 -2 -2 -2 166.3768 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 164.3279 173.2583 165.156 194.9151 183.6092 173.6633 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 2 2 3 3 3 3 10 10 2 10 1 1 12 9 9 15 15 6 9 14 17 14 15 18 21 17 17 18 1 1 1 1 1 1 1 1 1 1 3 3 4 5 5 5 5 5 5 13 13 13 13 16 16 16 16 16 7 7 7 7 19 19 19 19 3 3 11 11 11 7 7 7 7 15 15 15 15 17 17 17 17 19 19 19 6 8 6 8 20 21 20 21 11 11 4 12 3 8 10 8 10 13 13 5 5 16 16 13 13 2 20 2 -120.1506 103.8355 -10.7326 -146.7465 157.4371 -82.4738 -97.135 22.954 97.9018 -14.7859 -66.3662 42.511 109.7841 -6.8954 -132.0553 -152.3552 82.4849 -51.2351 176.7977 -168.9521 60.0027 -156.2769 -35.1087 22.7343 -88.196 80.4198 -141.5051 -28.0956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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(BJ) -0.0186812419 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.7492,1.8533,-.6525;-.2341,2.1622,.1251;-.0838,1.5015,-1.2732;1.5924,-.0619,-1.4047;-.7016,-2.0779,-1.3109;-1.2808,-1.4563,-.8064;-1.9482,-.2521,.1611;-2.8945,-.1021,.1942;-1.1999,-2.8865,-1.4358;-1.5279,.6097,-.1739;1.1069,.3408,-2.1348;.5426,-.3725,-2.4477;1.5543,-1.6418,.1164;2.1893,-2.3557,.1872;.7814,-1.9906,-.3741;.165,-.3189,2.2251;.771,-.8115,1.6479;-.6897,-.3939,1.7791;.68,2.2716,1.621;.3129,2.8327,2.3051;.5741,1.3487,1.9444; 0.000000 0.982532 0.000000 0.975634 1.553785 0.000000 3.117174 3.259216 2.295875 0.000000 3.986201 4.500933 3.632536 3.055385 0.000000 3.355548 3.880286 3.224842 3.249235 0.988072 0.000000 2.555819 2.961098 2.934055 3.876013 2.655966 1.682751 0.000000 3.023704 3.494207 3.553219 4.763434 3.313286 2.332215 0.958718 0.000000 4.825201 5.371999 4.530703 3.971951 0.958032 1.564670 3.170219 3.644417 0.000000 1.543279 2.042822 2.022168 3.420769 3.032939 2.174791 1.015739 1.584313 3.731480 0.000000 2.816020 3.197285 1.872765 0.964909 3.130438 3.270378 3.867351 4.651006 4.028109 3.295353 0.000000 3.137769 3.694159 2.298613 1.512106 2.397704 2.682056 3.608967 4.343597 3.221939 3.228283 0.961803 0.000000 4.255986 4.203438 3.807258 2.193498 2.704873 2.987296 3.768378 4.708365 3.397678 3.827983 3.033044 3.034758 0.000000 5.201497 5.127152 4.709340 2.855149 3.267846 3.719951 4.641611 5.560931 3.795097 4.768790 3.719507 3.686156 0.958031 0.000000 4.146763 4.304147 3.708335 2.332285 1.756247 2.173725 3.280149 4.171534 2.419802 3.483441 2.939642 2.641058 0.979599 1.559045 0.000000 3.719509 3.274925 3.951459 3.908766 4.043217 3.545974 2.954613 3.678557 4.675185 3.079454 4.509010 4.688329 2.850719 3.521229 3.151207 0.000000 3.834586 3.488828 3.822797 3.248819 3.539292 3.263358 3.149174 4.006530 4.207071 3.259365 3.968610 4.125432 1.910103 2.555347 2.340719 0.971058 0.000000 3.311502 3.078451 3.643679 3.931188 3.519025 2.857086 2.054661 2.730950 4.099856 2.350290 4.368770 4.402820 3.058945 3.830296 3.057720 0.966953 1.524842 0.000000 2.717827 1.756539 3.090782 3.928381 5.424286 4.861568 3.925305 4.521913 6.283687 3.295171 4.244569 4.854325 4.282901 5.074004 4.707133 2.709471 3.084581 3.001052 0.000000 3.291581 2.345462 3.838421 4.876246 6.182062 5.533253 4.384625 4.832812 6.999442 3.804596 5.152915 5.737139 5.133494 5.909782 5.537287 3.156125 3.731204 3.419492 0.957899 0.000000 2.958036 2.150589 3.287793 3.774018 4.895532 4.344704 3.479222 4.147247 5.701821 3.074359 4.235592 4.717485 3.639500 4.406744 4.070596 1.739916 2.189363 2.159042 0.983646 1.549333 0.000000 H14O7 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 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.0877,-1.7852,.2917;-1.8039,-1.231,-.0893;-.4354,-1.8847,-.4269;.8869,-.6384,-1.8302;2.4481,.0059,.7159;1.6501,-.1185,1.285;.1083,-.2479,1.9467;-.0284,-.5572,2.8438;3.1708,.2495,1.2958;-.3799,-.8971,1.3368;1.0062,-1.562,-1.578;1.766,-1.536,-.9889;1.2336,1.4421,-1.2279;1.7591,2.0779,-1.7153;1.8099,1.0648,-.5314;-1.0872,1.9338,.3527;-.3485,1.9342,-.2776;-.7562,1.4102,1.0952;-2.7945,.097,-.6731;-3.6531,.2016,-.2614;-2.2517,.855,-.3597; 1.3612464 0.9885686 0.9173319 -19.14706 -19.14482 -19.13768 -19.12935 -19.11818 -19.11766 -19.11113 -1.04646 -1.03294 -1.02708 -1.02161 -1.01536 -1.00477 -0.99278 -0.57494 -0.55927 -0.54853 -0.53649 -0.53476 -0.52824 -0.52301 -0.45223 -0.42764 -0.41975 -0.40828 -0.39379 -0.39255 -0.36684 -0.34701 -0.34029 -0.33713 -0.32660 -0.31958 -0.31212 -0.30852 -0.01002 0.02634 0.03127 0.04866 0.05692 0.08733 0.10079 0.10743 0.11117 0.11579 0.13004 0.14551 0.14878 0.15734 0.15868 0.17651 0.17892 0.18409 0.18976 0.20096 0.20678 0.20803 0.22727 0.23057 0.23610 0.23998 0.25048 0.25351 0.26618 0.26982 0.27363 0.28672 0.29389 0.30098 0.31243 0.33301 0.36034 0.36612 0.41188 0.43874 0.45163 0.48464 0.49828 0.51134 0.51379 0.51703 0.53422 0.54010 0.55629 0.57058 0.58375 0.59071 0.61840 0.62855 0.63698 0.65823 0.89724 0.90838 0.95702 0.96224 0.96853 0.97655 0.98268 1.00147 1.00202 1.00853 1.02607 1.03398 1.04393 1.05527 1.06201 1.07343 1.07860 1.08650 1.10025 1.11070 1.14988 1.20304 1.23461 1.23882 1.25388 1.27230 1.28712 1.30282 1.32326 1.32453 1.34917 1.36043 1.37472 1.39245 1.39918 1.43677 1.45129 1.47003 1.49942 1.50892 1.52482 1.56315 1.57295 1.59531 1.60170 1.62014 1.64467 1.65610 1.69376 1.71692 1.72867 1.75432 1.77523 1.81586 1.82792 1.84410 2.01286 2.02251 2.02583 2.03868 2.04665 2.13193 2.16732 2.24479 2.28531 2.28755 2.29990 2.34179 2.39168 2.45403 2.46800 2.48585 2.52334 2.55301 2.57329 2.62729 2.66380 2.67194 2.70094 2.74006 2.75434 2.77889 2.81436 2.85005 3.04712 3.05745 3.09022 3.09963 3.10718 3.11373 3.12831 3.13775 3.14547 3.14772 3.16625 3.17808 3.18222 3.24310 3.29001 3.30039 3.31187 3.32042 3.33991 3.35802 3.38539 3.63022 3.67773 3.69491 3.71045 3.71407 3.74816 3.78892 3.88318 3.89125 3.90048 3.91416 3.92707 3.94356 3.95403 4.96883 4.98981 4.99354 5.00426 5.01341 5.03220 5.05096 5.36045 5.38131 5.39729 5.41527 5.42302 5.44539 5.50332 5.61731 5.65010 5.67289 5.67386 5.69489 5.70480 5.71911 49.87157 49.88055 49.90300 49.90966 49.91255 49.93652 49.97528 1-A. 3.1729 1.9012 2.7935 4.6352 -35.2584 -55.3037 -42.2333 4.5711 -0.7397 -6.4987 9.0067 -11.0385 2.0318 4.5711 -0.7397 -6.4987 2.9346 10.3383 31.6417 21.3077 13.9162 16.4878 13.1563 8.5656 -6.5485 -7.3722 -575.1537 -567.4263 -344.2150 21.0556 7.3661 27.0801 -39.6310 -0.6893 -48.7609 -222.0083 -195.6955 -155.9897 -8.2082 -1.1352 24.9705 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.805,1.8938,-.6846;-.3303,2.2723,.0839;-.1063,1.5068,-1.2498;1.6294,-.0861,-1.3293;-.6657,-2.0484,-1.3438;-1.2932,-1.4886,-.8247;-1.9897,-.2548,.1709;-2.9347,-.1332,.3014;-1.1797,-2.743,-1.7648;-1.6179,.6239,-.1674;1.0301,.2384,-2.0165;.4564,-.5254,-2.1793;1.6365,-1.741,.1276;2.2766,-2.4438,.2725;.8898,-2.1295,-.3701;.1627,-.2819,2.1002;.7877,-.8039,1.5674;-.6865,-.3846,1.6383;.6221,2.3605,1.6244;.5486,2.9335,2.3917;.5289,1.4338,1.9444; 0.000000 0.979339 0.000000 0.978505 1.553979 0.000000 3.203409 3.376274 2.357118 0.000000 3.999405 4.562809 3.600157 3.019622 0.000000 3.420329 3.987072 3.249872 3.280688 0.988281 0.000000 2.598494 3.024486 2.944317 3.921316 2.695264 1.731615 0.000000 3.101110 3.552014 3.618834 4.846873 3.394593 2.408248 0.961693 0.000000 4.775714 5.412224 4.413394 3.890958 0.961184 1.571722 3.254875 3.763026 0.000000 1.594032 2.106656 2.058152 3.521165 3.071173 2.236103 1.012375 1.589701 3.752342 0.000000 2.807453 3.224700 1.867575 0.967825 2.925333 3.130565 3.761254 4.607632 3.719563 3.252597 0.000000 3.110975 3.683491 2.304450 1.513716 2.067995 2.413264 3.402991 4.219911 2.786801 3.109922 0.969040 0.000000 4.453359 4.469516 3.934770 2.204808 2.749463 3.090878 3.919161 4.848810 3.537791 4.033672 2.980392 2.862141 0.000000 5.406211 5.391910 4.858218 2.922852 3.380274 3.854875 4.796210 5.700686 4.023254 4.977076 3.739943 3.606164 0.961601 0.000000 4.376992 4.590211 3.871461 2.375343 1.836924 2.320100 3.478292 4.366096 2.569917 3.729683 2.887382 2.456404 0.977807 1.560476 0.000000 3.664025 3.291241 3.807086 3.735032 3.958292 3.482898 2.890620 3.584925 4.774653 3.022009 4.239070 4.296450 2.862187 3.533111 3.169294 0.000000 3.858233 3.593564 3.751663 3.100670 3.483760 3.243639 3.156887 3.988645 4.328350 3.291644 3.740202 3.771606 1.916126 2.565684 2.349766 0.973156 0.000000 3.255892 3.098680 3.500668 3.776016 3.414943 2.766443 1.966858 2.627770 4.169726 2.268231 4.085537 3.987464 3.085126 3.858177 3.092366 0.972074 1.534302 0.000000 2.754185 1.813247 3.085457 3.965403 5.468738 4.947888 3.971642 4.540894 6.385820 3.353092 4.233830 4.777435 4.482384 5.257952 4.920300 2.723912 3.169253 3.041026 0.000000 3.518068 2.556518 3.965460 4.912385 6.344154 5.769951 4.641186 5.089988 7.244754 4.071437 5.189139 5.732951 5.306655 6.032565 5.777323 3.251563 3.834681 3.619756 0.960482 0.000000 2.983746 2.214276 3.257583 3.773340 4.936136 4.419085 3.512874 4.141478 5.841521 3.118354 4.167581 4.566060 3.821888 4.570025 4.264259 1.761210 2.283925 2.208434 0.984872 1.565126 0.000000 H14O7 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 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.2396,-1.7413,-.3828;-1.961,-1.0932,-.5191;-.5818,-1.5398,-1.0786;.8524,.1234,-1.9346;2.4193,-.4471,.5829;1.6449,-.7093,1.1381;.0438,-.9737,1.7422;-.1623,-1.5068,2.5157;3.2126,-.7506,1.0328;-.4914,-1.3478,.9686;.9379,-.8403,-1.9088;1.6452,-.9759,-1.2604;1.4349,1.8102,-.6398;1.9644,2.5902,-.8294;2.0065,1.1856,-.1508;-.9179,1.644,.9816;-.1677,1.8796,.4082;-.6081,.8616,1.4683;-2.8473,.4883,-.5551;-3.7496,.7231,-.3245;-2.2524,1.0384,.0047; 1.3936357 0.9759174 0.9041947 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= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. 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= 238 RedAO= T EigKep= 3.65D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. 1 1.24832064e+00 7.47970330e-01 1.09903268e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 1 1 1 8 1 8 1 1 1 8 1 8 1 1 8 1 1 8 1 1 -0.000557923 0.000686707 -0.000609023 0.000999935 0.001242194 0.000129711 0.001988235 0.000602656 -0.001808504 0.002634477 -0.002482784 0.003169919 0.004106835 0.001667117 -0.001041474 -0.002429955 0.000209505 0.000976356 0.002041496 -0.001540251 0.001799197 -0.003225117 0.000213151 0.000402876 -0.001781435 -0.002609141 -0.001099469 -0.001163632 0.001098752 0.000276547 -0.001170447 0.004100993 -0.000331887 -0.002081124 -0.004002571 -0.001543181 -0.000173217 0.005155372 0.000947522 0.002558951 -0.002491766 0.000257728 -0.001295072 -0.002152787 -0.001835491 0.001296301 0.002232192 0.001693179 0.001863260 -0.002568470 -0.001667230 -0.003815393 -0.001194344 -0.002019972 0.000311961 0.000851785 -0.003167710 -0.000045857 0.002684881 0.003152781 -0.000062280 -0.001703190 0.002318126 0.005155372 0.002055073 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -535.323068564978 -535.323069138522 -0.000000573544 -535.323069140041 -0.000000001519 -535.323069145376 -0.000000005335 -535.323069145700 -0.000000000324 -535.323069145700 -0.000000000001 -535.323069146 6 5.336053641013e+02 -2.055582000645e+03 5.920720712295e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495726 LenY= 11324435260 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) PT4991.800S Mon Apr 24 09:36:10 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O H H H O H O H H H O H O H H O H H O H H -0.720020 0.393482 0.383438 0.300045 -0.725101 0.395268 -0.771652 0.296690 0.307427 0.425412 -0.566617 0.286374 -0.702654 0.295697 0.384136 -0.604376 0.337302 0.307705 -0.681975 0.266635 0.392783 -0.00000 -19.15301 -19.14826 -19.14033 -19.12068 -19.11399 -19.11252 -19.10713 -1.04728 -1.03455 -1.02651 -1.01244 -1.00879 -0.99798 -0.98830 -0.57639 -0.56151 -0.54988 -0.53425 -0.52658 -0.52253 -0.51587 -0.44999 -0.42558 -0.42233 -0.40656 -0.38877 -0.38731 -0.36081 -0.35047 -0.34122 -0.33735 -0.32134 -0.31276 -0.30875 -0.30312 -0.00999 0.02481 0.03015 0.04775 0.06503 0.08919 0.10244 0.10718 0.11129 0.11453 0.13091 0.14298 0.15291 0.16086 0.16809 0.17819 0.18193 0.18628 0.19373 0.19865 0.20529 0.21775 0.22687 0.23714 0.24063 0.24364 0.24830 0.25170 0.25972 0.26519 0.27515 0.28924 0.29067 0.29270 0.29688 0.32919 0.35301 0.37613 0.39742 0.44203 0.44488 0.48225 0.50246 0.50745 0.50950 0.53049 0.53982 0.54080 0.56124 0.57364 0.58071 0.59789 0.61614 0.62922 0.64350 0.66653 0.89823 0.91279 0.95673 0.96344 0.97675 0.97862 0.98219 0.99069 0.99957 1.00144 1.02153 1.03518 1.04296 1.04662 1.05709 1.06580 1.07459 1.08387 1.10472 1.10810 1.15058 1.20909 1.23158 1.24412 1.26699 1.27752 1.28956 1.29908 1.31809 1.34267 1.34991 1.36119 1.36172 1.39010 1.39484 1.43491 1.44655 1.49575 1.49920 1.51799 1.53414 1.55228 1.56246 1.57362 1.61428 1.63131 1.65590 1.67283 1.69565 1.71737 1.74427 1.76166 1.79717 1.81404 1.82550 1.84898 2.00233 2.02106 2.03277 2.03801 2.07973 2.14973 2.19353 2.25130 2.27660 2.28175 2.30428 2.32505 2.36433 2.43910 2.45401 2.46305 2.47398 2.51114 2.56205 2.62138 2.63822 2.67524 2.69480 2.74113 2.75624 2.78874 2.80803 2.83577 3.05164 3.06230 3.08341 3.10012 3.11023 3.12377 3.12782 3.13190 3.13891 3.14854 3.15885 3.17307 3.18679 3.23898 3.28253 3.30060 3.31363 3.32404 3.34647 3.35824 3.38799 3.65288 3.67303 3.69256 3.70390 3.70704 3.75627 3.77616 3.87481 3.89313 3.89899 3.91115 3.92758 3.93948 3.96332 4.96065 4.97972 4.98449 4.99903 5.01697 5.04064 5.05309 5.35966 5.36880 5.39371 5.41518 5.42571 5.44769 5.50585 5.61894 5.63299 5.64624 5.66720 5.68205 5.68401 5.71222 49.87828 49.87960 49.89319 49.90690 49.91365 49.93585 49.97020 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 O H H H O H O H H H O H O H H O H H O H H -0.681779 0.370508 0.369454 0.295983 -0.730394 0.382541 -0.762834 0.304121 0.328280 0.412548 -0.581344 0.305068 -0.689927 0.300245 0.357308 -0.626563 0.354020 0.315983 -0.680194 0.277108 0.379869 -0.00000 1.29840877e+00 3.88523285e-01 1.20632740e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.3002 0.9875 3.0662 4.6117 -32.6123 -48.3082 -48.1139 1.0955 1.4140 -10.4453 10.3992 -5.2967 -5.1025 1.0955 1.4140 -10.4453 6.0097 18.7406 29.1149 25.2069 12.6189 14.6822 3.6333 -8.8086 0.2527 -5.8031 -548.2839 -490.5090 -398.9235 -44.3112 26.5922 31.1871 -54.0698 13.1391 -61.5031 -194.9455 -213.5623 -146.0728 -25.0617 -6.2545 16.4128 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -535.3230691 7.901E-9 1.227E-5 3.6109826,3.0963673,-6.7073498,-0.9704682,1.8448124,8.2922642 C01 [X(H14O7)] -0.6812092 -1.6757589 0.1408107 0.000002330 -0.000019928 0.000019852 0.000001790 -0.000000036 -0.000017787 -0.000009702 0.000000161 -0.000002226 -0.000002351 -0.000004050 -0.000006942 0.000001250 0.000000824 0.000009297 0.000002543 0.000005723 -0.000006940 -0.000003427 -0.000031566 -0.000015346 0.000008041 0.000017180 0.000003383 0.000002569 0.000003699 0.000006216 0.000000319 0.000027097 -0.000000986 -0.000021638 -0.000017291 0.000013617 0.000020677 0.000021164 0.000000438 0.000005050 -0.000025619 -0.000005299 -0.000004647 0.000008778 0.000005742 -0.000006269 0.000017551 0.000006008 -0.000025072 -0.000015600 -0.000004328 0.000005357 0.000020676 -0.000021518 0.000020229 -0.000000451 0.000009985 -0.000007325 -0.000002864 0.000006969 0.000000451 -0.000005720 -0.000001096 0.000009825 0.000000271 0.000000961 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.805,1.8938,-.6846;-.3303,2.2723,.0839;-.1063,1.5068,-1.2498;1.6294,-.0861,-1.3293;-.6657,-2.0484,-1.3438;-1.2932,-1.4886,-.8247;-1.9897,-.2548,.1709;-2.9347,-.1332,.3014;-1.1797,-2.743,-1.7648;-1.6179,.6239,-.1674;1.0301,.2384,-2.0165;.4564,-.5254,-2.1793;1.6365,-1.741,.1276;2.2766,-2.4438,.2725;.8898,-2.1295,-.3701;.1627,-.2819,2.1002;.7877,-.8039,1.5674;-.6865,-.3846,1.6383;.6221,2.3605,1.6244;.5486,2.9335,2.3917;.5289,1.4338,1.9444; Gaussian 16 GINC-GALAPAGAR LAMSABHI Optimization 7H2O-solo/ CONF31 gas EM64L-G16RevC.01 57 C1[X(H14O7)] 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 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.805,1.8938,-.6846;-.3303,2.2723,.0839;-.1063,1.5068,-1.2498;1.6294,-.0861,-1.3293;-.6657,-2.0484,-1.3438;-1.2932,-1.4886,-.8247;-1.9897,-.2548,.1709;-2.9347,-.1332,.3014;-1.1797,-2.743,-1.7648;-1.6179,.6239,-.1674;1.0301,.2384,-2.0165;.4564,-.5254,-2.1793;1.6365,-1.741,.1276;2.2766,-2.4438,.2725;.8898,-2.1295,-.3701;.1627,-.2819,2.1002;.7877,-.8039,1.5674;-.6865,-.3846,1.6383;.6221,2.3605,1.6244;.5486,2.9335,2.3917;.5289,1.4338,1.9444; Optimization 7H2O-solo/ CONF31 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 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/gas/CONF31/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 2 3 4 5 5 5 6 7 7 11 13 13 13 16 16 16 19 19 2 3 10 19 11 11 6 9 15 7 8 10 12 14 15 17 17 18 21 20 21 0.9793 0.9785 1.594 1.8132 1.8676 0.9678 0.9883 0.9612 1.8369 1.7316 0.9617 1.0124 0.969 0.9616 0.9778 1.9161 0.9732 0.9721 1.7612 0.9605 0.9849 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 1 6 6 9 6 6 8 3 3 4 14 14 15 5 17 17 18 13 2 2 20 1 1 1 3 5 5 5 7 7 7 11 11 11 13 13 13 15 16 16 16 17 19 19 19 3 10 10 11 9 15 15 8 10 10 4 12 12 15 17 17 13 18 21 21 16 20 21 21 105.069 107.4825 103.6764 160.0933 107.4508 106.5111 130.7769 124.2886 106.1761 107.2491 108.2401 104.1302 102.8016 107.1432 122.6202 103.7987 154.0146 104.1379 109.9115 104.0351 163.3782 131.8826 100.4071 107.1262 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A25 A26 A27 A28 A29 A30 A31 A32 1 5 1 16 1 5 1 16 2 6 10 21 2 6 10 21 19 7 7 19 19 7 7 19 4 4 12 3 4 4 12 3 -1 -1 -1 -1 -2 -2 -2 -2 166.3768 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 164.3279 173.2583 165.156 194.9151 183.6092 173.6633 176.6823 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 2 2 3 3 3 3 10 10 2 10 1 1 12 9 9 15 15 6 9 14 17 14 15 18 21 17 17 18 18 1 1 1 1 1 1 1 1 1 1 3 3 4 5 5 5 5 5 5 13 13 13 13 16 16 16 16 16 16 7 7 7 7 19 19 19 19 3 3 11 11 11 7 7 7 7 15 15 15 15 17 17 17 17 19 19 19 19 6 8 6 8 20 21 20 21 11 11 4 12 3 8 10 8 10 13 13 5 5 16 16 13 13 2 20 2 20 -120.1506 103.8355 -10.7326 -146.7465 157.4371 -82.4738 -97.135 22.954 97.9018 -14.7859 -66.3662 42.511 109.7841 -6.8954 -132.0553 -152.3552 82.4849 -51.2351 176.7977 -168.9521 60.0027 -156.2769 -35.1087 22.7343 -88.196 80.4198 -141.5051 -28.0956 109.9795 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00037 0.00067 0.00099 0.00126 0.00140 0.00287 0.00416 0.00553 0.00615 0.00652 0.00801 0.00845 0.00936 0.00979 0.01108 0.01263 0.01388 0.01476 0.01601 0.01685 0.01821 0.01849 0.02020 0.02126 0.02170 0.02299 0.02680 0.02985 0.03063 0.03472 0.04233 0.04930 0.05693 0.06313 0.06914 0.08215 0.08546 0.09194 0.10305 0.11218 0.14499 0.18027 0.37060 0.43941 0.45432 0.46785 0.48433 0.48626 0.49126 0.49464 0.50722 0.51654 0.54125 0.54188 0.54341 0.54500 0.74743 Angle between quadratic step and forces= 75.88 degrees. 1 2 3 0.00103839 0.00000437 0.00000000 0.00000300 0.00000056 0.00000056 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 1.85068 1.84911 3.01228 3.42654 3.52921 1.82892 1.86758 1.81637 3.47128 3.27228 1.81734 1.91311 1.83122 1.81716 1.84779 3.62095 1.83900 1.83695 3.32820 1.81505 1.86114 1.83380 1.87592 1.80949 2.79416 1.87537 1.85897 2.28249 2.16925 1.85312 1.87185 1.88915 1.81741 1.79423 1.87000 2.14013 1.81163 2.68806 1.81755 1.91832 1.81576 2.85149 2.30179 1.75243 1.86970 2.90382 2.86806 3.02393 2.88252 3.40191 3.20458 3.03100 3.08369 -2.09702 1.81227 -0.18732 -2.56121 2.74780 -1.43944 -1.69533 0.40062 1.70871 -0.25806 -1.15831 0.74196 1.91609 -0.12035 -2.30480 -2.65910 1.43963 -0.89422 3.08570 -2.94877 1.04724 -2.72755 -0.61276 0.39679 -1.53931 1.40359 -2.46973 -0.49036 1.91950 -0.00001 -0.00001 -0.00003 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00003 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00000 0.00002 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00000 -0.00086 0.00021 -0.00057 -0.00000 0.00002 -0.00001 -0.00112 -0.00066 -0.00001 0.00013 -0.00008 -0.00002 0.00004 -0.00130 0.00004 -0.00006 -0.00013 -0.00001 -0.00000 0.00013 0.00043 -0.00007 0.00021 -0.00005 0.00059 -0.00080 0.00101 0.00042 -0.00012 0.00088 0.00050 0.00003 0.00017 -0.00106 -0.00115 0.00069 0.00004 -0.00064 0.00012 0.00130 0.00029 -0.00015 -0.00000 0.00042 0.00026 -0.00021 -0.00020 0.00060 0.00045 0.00023 -0.00006 0.00043 -0.00101 0.00068 -0.00077 0.00121 0.00091 0.00125 0.00095 0.00036 -0.00013 -0.00011 0.00047 0.00089 -0.00087 -0.00215 -0.00003 -0.00130 -0.00059 -0.00041 -0.00139 0.00051 0.00801 0.00649 -0.00665 -0.00654 -0.00123 -0.00104 -0.00109 -0.00091 -0.00004 -0.00000 -0.00086 0.00021 -0.00057 -0.00000 0.00003 -0.00001 -0.00111 -0.00066 -0.00001 0.00013 -0.00008 -0.00002 0.00004 -0.00130 0.00004 -0.00006 -0.00013 -0.00001 -0.00000 0.00013 0.00043 -0.00008 0.00021 -0.00005 0.00059 -0.00080 0.00101 0.00042 -0.00012 0.00088 0.00050 0.00003 0.00017 -0.00106 -0.00115 0.00069 0.00004 -0.00064 0.00012 0.00130 0.00029 -0.00015 -0.00000 0.00042 0.00026 -0.00021 -0.00020 0.00060 0.00045 0.00023 -0.00006 0.00043 -0.00101 0.00068 -0.00077 0.00121 0.00091 0.00125 0.00095 0.00036 -0.00013 -0.00011 0.00047 0.00089 -0.00087 -0.00215 -0.00003 -0.00130 -0.00059 -0.00041 -0.00139 0.00051 0.00800 0.00649 -0.00665 -0.00654 -0.00123 -0.00104 -0.00109 -0.00091 1.85065 1.84910 3.01142 3.42675 3.52864 1.82892 1.86760 1.81636 3.47017 3.27162 1.81732 1.91324 1.83114 1.81714 1.84783 3.61965 1.83904 1.83690 3.32807 1.81504 1.86114 1.83393 1.87635 1.80942 2.79437 1.87532 1.85956 2.28169 2.17026 1.85354 1.87173 1.89002 1.81792 1.79426 1.87017 2.13907 1.81048 2.68875 1.81759 1.91768 1.81587 2.85279 2.30207 1.75228 1.86970 2.90425 2.86832 3.02372 2.88231 3.40251 3.20503 3.03123 3.08362 -2.09659 1.81126 -0.18664 -2.56198 2.74901 -1.43853 -1.69407 0.40157 1.70907 -0.25819 -1.15842 0.74243 1.91698 -0.12122 -2.30695 -2.65913 1.43833 -0.89481 3.08529 -2.95016 1.04775 -2.71954 -0.60627 0.39014 -1.54585 1.40236 -2.47077 -0.49145 1.91860 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000008 0.004026 0.001040 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.376751e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 245 A 238 A 238 364 245 35 35 394.6001147805 21 21 21 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=141 Grimme-D3(BJ) -0.0186186120 0.000000 0.979339 0.000000 0.978505 1.553979 0.000000 3.203409 3.376274 2.357118 0.000000 3.999405 4.562809 3.600157 3.019622 0.000000 3.420329 3.987072 3.249872 3.280688 0.988281 0.000000 2.598494 3.024486 2.944317 3.921316 2.695264 1.731615 0.000000 3.101110 3.552014 3.618834 4.846873 3.394593 2.408248 0.961693 0.000000 4.775714 5.412224 4.413394 3.890958 0.961184 1.571722 3.254875 3.763026 0.000000 1.594032 2.106656 2.058152 3.521165 3.071173 2.236103 1.012375 1.589701 3.752342 0.000000 2.807453 3.224700 1.867575 0.967825 2.925333 3.130565 3.761254 4.607632 3.719563 3.252597 0.000000 3.110975 3.683491 2.304450 1.513716 2.067995 2.413264 3.402991 4.219911 2.786801 3.109922 0.969040 0.000000 4.453359 4.469516 3.934770 2.204808 2.749463 3.090878 3.919161 4.848810 3.537791 4.033672 2.980392 2.862141 0.000000 5.406211 5.391910 4.858218 2.922852 3.380274 3.854875 4.796210 5.700686 4.023254 4.977076 3.739943 3.606164 0.961601 0.000000 4.376992 4.590211 3.871461 2.375343 1.836924 2.320100 3.478292 4.366096 2.569917 3.729683 2.887382 2.456404 0.977807 1.560476 0.000000 3.664025 3.291241 3.807086 3.735032 3.958292 3.482898 2.890620 3.584925 4.774653 3.022009 4.239070 4.296450 2.862187 3.533111 3.169294 0.000000 3.858233 3.593564 3.751663 3.100670 3.483760 3.243639 3.156887 3.988645 4.328350 3.291644 3.740202 3.771606 1.916126 2.565684 2.349766 0.973156 0.000000 3.255892 3.098680 3.500668 3.776016 3.414943 2.766443 1.966858 2.627770 4.169726 2.268231 4.085537 3.987464 3.085126 3.858177 3.092366 0.972074 1.534302 0.000000 2.754185 1.813247 3.085457 3.965403 5.468738 4.947888 3.971642 4.540894 6.385820 3.353092 4.233830 4.777435 4.482384 5.257952 4.920300 2.723912 3.169253 3.041026 0.000000 3.518068 2.556518 3.965460 4.912385 6.344154 5.769951 4.641186 5.089988 7.244754 4.071437 5.189139 5.732951 5.306655 6.032565 5.777323 3.251563 3.834681 3.619756 0.960482 0.000000 2.983746 2.214276 3.257583 3.773340 4.936136 4.419085 3.512874 4.141478 5.841521 3.118354 4.167581 4.566060 3.821888 4.570025 4.264259 1.761210 2.283925 2.208434 0.984872 1.565126 0.000000 H14O7 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 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.2396,-1.7413,-.3828;-1.961,-1.0932,-.5191;-.5818,-1.5398,-1.0786;.8524,.1234,-1.9346;2.4193,-.4471,.5829;1.6449,-.7093,1.1381;.0438,-.9737,1.7422;-.1623,-1.5068,2.5157;3.2126,-.7506,1.0328;-.4914,-1.3478,.9686;.9379,-.8403,-1.9088;1.6452,-.9759,-1.2604;1.4349,1.8102,-.6398;1.9644,2.5902,-.8294;2.0065,1.1856,-.1508;-.9179,1.644,.9816;-.1677,1.8796,.4082;-.6081,.8616,1.4683;-2.8473,.4883,-.5551;-3.7496,.7231,-.3245;-2.2524,1.0384,.0047; 1.3936357 0.9759174 0.9041947 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= 238 RedAO= T EigKep= 3.65D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -535.323069145716 -535.323069146 1 5.336053641331e+02 -2.055581996628e+03 5.920720671809e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495726 LenY= 11324435260 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= 21. Will process 22 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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. 6378 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=413067993. 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= 28441 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 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.08D-14 1.52D-09 XBig12= 3.10D+01 1.18D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.08D-14 1.52D-09 XBig12= 1.50D+00 2.06D-01. 63 vectors produced by pass 2 Test12= 1.08D-14 1.52D-09 XBig12= 1.20D-02 1.08D-02. 63 vectors produced by pass 3 Test12= 1.08D-14 1.52D-09 XBig12= 3.01D-05 6.05D-04. 63 vectors produced by pass 4 Test12= 1.08D-14 1.52D-09 XBig12= 4.12D-08 2.06D-05. 35 vectors produced by pass 5 Test12= 1.08D-14 1.52D-09 XBig12= 3.28D-11 5.11D-07. 4 vectors produced by pass 6 Test12= 1.08D-14 1.52D-09 XBig12= 1.95D-14 1.89D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 354 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 61.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 65.690 0.348 59.526 1.042 -1.303 58.648 75.170 0.082 70.069 1.229 -2.645 69.685 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1824.100S Mon Apr 24 09:40:00 2023 -19.15301 -19.14826 -19.14033 -19.12069 -19.11399 -19.11252 -19.10713 -1.04728 -1.03455 -1.02651 -1.01244 -1.00879 -0.99798 -0.98830 -0.57639 -0.56151 -0.54988 -0.53425 -0.52658 -0.52253 -0.51587 -0.44999 -0.42558 -0.42233 -0.40656 -0.38877 -0.38731 -0.36081 -0.35047 -0.34122 -0.33735 -0.32134 -0.31276 -0.30875 -0.30312 -0.00999 0.02481 0.03015 0.04775 0.06503 0.08919 0.10244 0.10718 0.11129 0.11453 0.13091 0.14298 0.15291 0.16086 0.16809 0.17819 0.18193 0.18628 0.19373 0.19865 0.20529 0.21775 0.22687 0.23714 0.24063 0.24364 0.24830 0.25170 0.25972 0.26519 0.27515 0.28924 0.29067 0.29270 0.29688 0.32919 0.35301 0.37613 0.39742 0.44203 0.44488 0.48225 0.50246 0.50745 0.50950 0.53049 0.53982 0.54080 0.56124 0.57364 0.58071 0.59789 0.61614 0.62922 0.64350 0.66653 0.89823 0.91279 0.95673 0.96344 0.97675 0.97862 0.98219 0.99069 0.99957 1.00144 1.02153 1.03518 1.04295 1.04662 1.05709 1.06580 1.07459 1.08387 1.10472 1.10810 1.15058 1.20909 1.23158 1.24412 1.26699 1.27752 1.28956 1.29908 1.31809 1.34267 1.34991 1.36119 1.36172 1.39010 1.39484 1.43491 1.44655 1.49575 1.49920 1.51799 1.53414 1.55228 1.56246 1.57362 1.61428 1.63131 1.65590 1.67283 1.69565 1.71737 1.74427 1.76166 1.79717 1.81404 1.82550 1.84898 2.00233 2.02106 2.03277 2.03801 2.07973 2.14973 2.19353 2.25130 2.27660 2.28175 2.30428 2.32505 2.36433 2.43910 2.45401 2.46305 2.47398 2.51114 2.56205 2.62138 2.63822 2.67524 2.69480 2.74113 2.75624 2.78874 2.80803 2.83577 3.05164 3.06230 3.08341 3.10012 3.11023 3.12377 3.12782 3.13190 3.13891 3.14854 3.15885 3.17307 3.18679 3.23898 3.28253 3.30060 3.31363 3.32404 3.34647 3.35824 3.38799 3.65288 3.67303 3.69256 3.70390 3.70704 3.75627 3.77616 3.87481 3.89313 3.89899 3.91115 3.92758 3.93948 3.96332 4.96065 4.97972 4.98449 4.99903 5.01697 5.04064 5.05309 5.35966 5.36880 5.39371 5.41518 5.42571 5.44769 5.50585 5.61894 5.63299 5.64624 5.66720 5.68205 5.68401 5.71222 49.87828 49.87960 49.89319 49.90690 49.91365 49.93585 49.97020 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 O H H H O H O H H H O H O H H O H H O H H -0.681779 0.370508 0.369454 0.295983 -0.730394 0.382541 -0.762835 0.304121 0.328280 0.412548 -0.581344 0.305068 -0.689927 0.300245 0.357308 -0.626563 0.354020 0.315983 -0.680194 0.277108 0.379869 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 5 7 11 13 16 19 O O O O O O O 0.058182 -0.019573 -0.046166 0.019707 -0.032374 0.043440 -0.023217 -0.00000 1.29840883e+00 3.88523254e-01 1.20632750e+00 6.56903058e+01 3.48016860e-01 5.95264178e+01 1.04173379e+00 -1.30345509e+00 5.86475904e+01 -2.1200 -0.0001 0.0004 0.0014 0.8119 4.3390 53.7983 56.3887 71.2076 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 53.7978 56.3882 71.2073 82.6834 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-0.307370 -0.707746 21 0.412296e+00 -0.384791 -0.886014 22 0.368902e+00 -0.433089 -0.997224 23 0.341241e+00 -0.466939 -1.075167 24 0.332571e+00 -0.478116 -1.100903 25 0.288609e+00 -0.539690 -1.242681 26 0.263407e+00 -0.579373 -1.334057 0.619273e+06 5.791882 13.336302 1 0.437353e+01 0.640832 1.475570 2 0.419761e+01 0.623003 1.434516 3 0.343874e+01 0.536399 1.235105 4 0.303940e+01 0.482788 1.111661 5 0.256325e+01 0.408791 0.941276 6 0.254608e+01 0.405872 0.934555 7 0.189494e+01 0.277597 0.639190 8 0.176141e+01 0.245860 0.566114 9 0.166207e+01 0.220650 0.508064 10 0.157250e+01 0.196590 0.452665 11 0.154906e+01 0.190067 0.437646 12 0.150212e+01 0.176704 0.406876 13 0.147304e+01 0.168215 0.387329 14 0.143587e+01 0.157116 0.361772 15 0.139463e+01 0.144460 0.332632 16 0.137659e+01 0.138803 0.319607 17 0.134785e+01 0.129640 0.298507 18 0.125425e+01 0.098386 0.226542 19 0.125095e+01 0.097242 0.223907 20 0.120200e+01 0.079905 0.183988 21 0.114806e+01 0.059966 0.138078 22 0.112136e+01 0.049745 0.114543 23 0.110535e+01 0.043499 0.100160 24 0.110050e+01 0.041591 0.095767 25 0.107732e+01 0.032344 0.074474 26 0.106514e+01 0.027407 0.063106 0.100000e+01 0.000000 0.000000 0.556406e+08 7.745392 17.834424 0.782629e+06 5.893556 13.570414 gas ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.3002 0.9875 3.0662 4.6117 -32.6123 -48.3082 -48.1139 1.0955 1.4140 -10.4453 10.3992 -5.2967 -5.1025 1.0955 1.4140 -10.4453 6.0097 18.7406 29.1149 25.2069 12.6189 14.6822 3.6333 -8.8086 0.2527 -5.8032 -548.2839 -490.5090 -398.9235 -44.3112 26.5922 31.1871 -54.0698 13.1391 -61.5031 -194.9454 -213.5623 -146.0728 -25.0617 -6.2545 16.4128 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -535.3230691 2.213E-9 1.227E-5 0.1765149 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AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.805,1.8938,-.6846;-.3303,2.2723,.0839;-.1063,1.5068,-1.2498;1.6294,-.0861,-1.3293;-.6657,-2.0484,-1.3438;-1.2932,-1.4886,-.8247;-1.9897,-.2548,.1709;-2.9347,-.1332,.3014;-1.1797,-2.743,-1.7648;-1.6179,.6239,-.1674;1.0301,.2384,-2.0165;.4564,-.5254,-2.1793;1.6365,-1.741,.1276;2.2766,-2.4438,.2725;.8898,-2.1295,-.3701;.1627,-.2819,2.1002;.7877,-.8039,1.5674;-.6865,-.3846,1.6383;.6221,2.3605,1.6244;.5486,2.9335,2.3917;.5289,1.4338,1.9444; Gaussian 16 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 57 C1[X(H14O7)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj 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 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.805,1.8938,-.6846;-.3303,2.2723,.0839;-.1063,1.5068,-1.2498;1.6294,-.0861,-1.3293;-.6657,-2.0484,-1.3438;-1.2932,-1.4886,-.8247;-1.9897,-.2548,.1709;-2.9347,-.1332,.3014;-1.1797,-2.743,-1.7648;-1.6179,.6239,-.1674;1.0301,.2384,-2.0165;.4564,-.5254,-2.1793;1.6365,-1.741,.1276;2.2766,-2.4438,.2725;.8898,-2.1295,-.3701;.1627,-.2819,2.1002;.7877,-.8039,1.5674;-.6865,-.3846,1.6383;.6221,2.3605,1.6244;.5486,2.9335,2.3917;.5289,1.4338,1.9444; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/gas/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 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=41/1,2,3 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 7H2O-solo/ CONF31 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 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 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 245 A 238 A 238 364 245 35 35 394.6001147805 21 21 21 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=141 Grimme-D3(BJ) -0.0186186120 0.000000 0.979339 0.000000 0.978505 1.553979 0.000000 3.203409 3.376274 2.357118 0.000000 3.999405 4.562809 3.600157 3.019622 0.000000 3.420329 3.987072 3.249872 3.280688 0.988281 0.000000 2.598494 3.024486 2.944317 3.921316 2.695264 1.731615 0.000000 3.101110 3.552014 3.618834 4.846873 3.394593 2.408248 0.961693 0.000000 4.775714 5.412224 4.413394 3.890958 0.961184 1.571722 3.254875 3.763026 0.000000 1.594032 2.106656 2.058152 3.521165 3.071173 2.236103 1.012375 1.589701 3.752342 0.000000 2.807453 3.224700 1.867575 0.967825 2.925333 3.130565 3.761254 4.607632 3.719563 3.252597 0.000000 3.110975 3.683491 2.304450 1.513716 2.067995 2.413264 3.402991 4.219911 2.786801 3.109922 0.969040 0.000000 4.453359 4.469516 3.934770 2.204808 2.749463 3.090878 3.919161 4.848810 3.537791 4.033672 2.980392 2.862141 0.000000 5.406211 5.391910 4.858218 2.922852 3.380274 3.854875 4.796210 5.700686 4.023254 4.977076 3.739943 3.606164 0.961601 0.000000 4.376992 4.590211 3.871461 2.375343 1.836924 2.320100 3.478292 4.366096 2.569917 3.729683 2.887382 2.456404 0.977807 1.560476 0.000000 3.664025 3.291241 3.807086 3.735032 3.958292 3.482898 2.890620 3.584925 4.774653 3.022009 4.239070 4.296450 2.862187 3.533111 3.169294 0.000000 3.858233 3.593564 3.751663 3.100670 3.483760 3.243639 3.156887 3.988645 4.328350 3.291644 3.740202 3.771606 1.916126 2.565684 2.349766 0.973156 0.000000 3.255892 3.098680 3.500668 3.776016 3.414943 2.766443 1.966858 2.627770 4.169726 2.268231 4.085537 3.987464 3.085126 3.858177 3.092366 0.972074 1.534302 0.000000 2.754185 1.813247 3.085457 3.965403 5.468738 4.947888 3.971642 4.540894 6.385820 3.353092 4.233830 4.777435 4.482384 5.257952 4.920300 2.723912 3.169253 3.041026 0.000000 3.518068 2.556518 3.965460 4.912385 6.344154 5.769951 4.641186 5.089988 7.244754 4.071437 5.189139 5.732951 5.306655 6.032565 5.777323 3.251563 3.834681 3.619756 0.960482 0.000000 2.983746 2.214276 3.257583 3.773340 4.936136 4.419085 3.512874 4.141478 5.841521 3.118354 4.167581 4.566060 3.821888 4.570025 4.264259 1.761210 2.283925 2.208434 0.984872 1.565126 0.000000 H14O7 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 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.2396,-1.7413,-.3828;-1.961,-1.0932,-.5191;-.5818,-1.5398,-1.0786;.8524,.1234,-1.9346;2.4193,-.4471,.5829;1.6449,-.7093,1.1381;.0438,-.9737,1.7422;-.1623,-1.5068,2.5157;3.2126,-.7506,1.0328;-.4914,-1.3478,.9686;.9379,-.8403,-1.9088;1.6452,-.9759,-1.2604;1.4349,1.8102,-.6398;1.9644,2.5902,-.8294;2.0065,1.1856,-.1508;-.9179,1.644,.9816;-.1677,1.8796,.4082;-.6081,.8616,1.4683;-2.8473,.4883,-.5551;-3.7496,.7231,-.3245;-2.2524,1.0384,.0047; 1.3936357 0.9759174 0.9041947 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= 238 RedAO= T EigKep= 3.65D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -535.323069145721 -535.323069146 1 5.336053637790e+02 -2.055581997583e+03 5.920720684900e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495726 LenY= 11324435260 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. PT29.800S Mon Apr 24 09:40:04 2023 -19.15301 -19.14826 -19.14033 -19.12068 -19.11399 -19.11252 -19.10713 -1.04728 -1.03455 -1.02651 -1.01244 -1.00879 -0.99798 -0.98830 -0.57639 -0.56151 -0.54988 -0.53425 -0.52658 -0.52253 -0.51587 -0.44999 -0.42558 -0.42233 -0.40656 -0.38877 -0.38731 -0.36081 -0.35047 -0.34122 -0.33735 -0.32134 -0.31276 -0.30875 -0.30312 -0.00999 0.02481 0.03015 0.04775 0.06503 0.08919 0.10244 0.10718 0.11129 0.11453 0.13091 0.14298 0.15291 0.16086 0.16809 0.17819 0.18193 0.18628 0.19373 0.19865 0.20529 0.21775 0.22687 0.23714 0.24063 0.24364 0.24830 0.25170 0.25972 0.26519 0.27515 0.28924 0.29067 0.29270 0.29688 0.32919 0.35301 0.37613 0.39742 0.44203 0.44488 0.48225 0.50246 0.50745 0.50950 0.53049 0.53982 0.54080 0.56124 0.57364 0.58071 0.59789 0.61614 0.62922 0.64350 0.66653 0.89823 0.91279 0.95673 0.96344 0.97675 0.97862 0.98219 0.99069 0.99957 1.00144 1.02153 1.03518 1.04296 1.04662 1.05709 1.06580 1.07459 1.08387 1.10472 1.10810 1.15058 1.20909 1.23158 1.24412 1.26699 1.27752 1.28956 1.29908 1.31809 1.34267 1.34991 1.36119 1.36172 1.39010 1.39484 1.43491 1.44655 1.49575 1.49920 1.51799 1.53414 1.55228 1.56246 1.57362 1.61428 1.63131 1.65590 1.67283 1.69565 1.71737 1.74427 1.76166 1.79717 1.81404 1.82550 1.84898 2.00233 2.02106 2.03277 2.03801 2.07973 2.14973 2.19353 2.25130 2.27660 2.28175 2.30428 2.32505 2.36433 2.43910 2.45401 2.46305 2.47398 2.51114 2.56205 2.62138 2.63822 2.67524 2.69480 2.74113 2.75624 2.78874 2.80803 2.83577 3.05164 3.06230 3.08341 3.10012 3.11023 3.12377 3.12782 3.13190 3.13891 3.14854 3.15885 3.17307 3.18679 3.23898 3.28253 3.30060 3.31363 3.32404 3.34647 3.35824 3.38799 3.65288 3.67303 3.69256 3.70390 3.70704 3.75627 3.77616 3.87481 3.89313 3.89899 3.91115 3.92758 3.93948 3.96332 4.96065 4.97972 4.98449 4.99903 5.01697 5.04064 5.05309 5.35966 5.36880 5.39371 5.41518 5.42571 5.44769 5.50585 5.61894 5.63299 5.64624 5.66720 5.68205 5.68401 5.71222 49.87828 49.87960 49.89319 49.90690 49.91365 49.93585 49.97020 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 O H H H O H O H H H O H O H H O H H O H H -0.681780 0.370508 0.369454 0.295983 -0.730394 0.382541 -0.762834 0.304121 0.328280 0.412548 -0.581344 0.305068 -0.689927 0.300245 0.357308 -0.626563 0.354020 0.315983 -0.680194 0.277108 0.379869 -0.00000 3.3002 0.9875 3.0662 4.6117 -32.6123 -48.3082 -48.1139 1.0955 1.4140 -10.4453 10.3992 -5.2967 -5.1025 1.0955 1.4140 -10.4453 6.0097 18.7406 29.1149 25.2069 12.6189 14.6822 3.6333 -8.8086 0.2527 -5.8031 -548.2839 -490.5090 -398.9235 -44.3112 26.5922 31.1871 -54.0698 13.1391 -61.5031 -194.9455 -213.5623 -146.0728 -25.0617 -6.2545 16.4128 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GALAPAGAR LAMSABHI 24-Apr-2023 0 Wavefunction 7H2O-solo/ CONF31 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3230691 RMSD=1.952e-09 Dipole=-0.6812091,-1.6757589,0.1408105 Quadrupole=3.610983,3.0963672,-6.7073502,-0.9704679,1.844812,8.2922642 PG=C01 [X(H14O7)] 0 -0.8049828616 1.8938244179 -0.6846014861 0 -0.3302914574 2.2722767531 0.083868558 0 -0.1062577547 1.5067665017 -1.2497936052 0 1.629365839 -0.0861248767 -1.3292521037 0 -0.6656996935 -2.0484144306 -1.3438401988 0 -1.2932109703 -1.4885802617 -0.8246928287 0 -1.9897238271 -0.254821662 0.170897839 0 -2.9347300626 -0.1332148464 0.3013875418 0 -1.1796982438 -2.7429996856 -1.7648291042 0 -1.6178554139 0.6239259076 -0.1673632025 0 1.0300899725 0.2383877069 -2.0164527754 0 0.456437751 -0.5254473102 -2.179294338 0 1.6364517614 -1.7410241311 0.1276064905 0 2.2766387607 -2.443761581 0.2725130443 0 0.8897803093 -2.1294717977 -0.3700840937 0 0.1626796891 -0.2818872657 2.1001757019 0 0.7877266552 -0.8039010206 1.5674003533 0 -0.6864558026 -0.384561704 1.6382725383 0 0.6220714825 2.3605069465 1.6243508504 0 0.5486402629 2.9334996089 2.3916917844 0 0.5289098851 1.4337703219 1.944432379 Gaussian 16 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 57 C1[X(H14O7)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.805,1.8938,-.6846;-.3303,2.2723,.0839;-.1063,1.5068,-1.2498;1.6294,-.0861,-1.3293;-.6657,-2.0484,-1.3438;-1.2932,-1.4886,-.8247;-1.9897,-.2548,.1709;-2.9347,-.1332,.3014;-1.1797,-2.743,-1.7648;-1.6179,.6239,-.1674;1.0301,.2384,-2.0165;.4564,-.5254,-2.1793;1.6365,-1.741,.1276;2.2766,-2.4438,.2725;.8898,-2.1295,-.3701;.1627,-.2819,2.1002;.7877,-.8039,1.5674;-.6865,-.3846,1.6383;.6221,2.3605,1.6244;.5486,2.9335,2.3917;.5289,1.4338,1.9444; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/gas/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 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=41/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 7H2O-solo/ CONF31 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 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 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 245 A 238 A 238 364 245 35 35 394.6001147805 21 21 21 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=141 Grimme-D3(BJ) -0.0186186120 0.000000 0.979339 0.000000 0.978505 1.553979 0.000000 3.203409 3.376274 2.357118 0.000000 3.999405 4.562809 3.600157 3.019622 0.000000 3.420329 3.987072 3.249872 3.280688 0.988281 0.000000 2.598494 3.024486 2.944317 3.921316 2.695264 1.731615 0.000000 3.101110 3.552014 3.618834 4.846873 3.394593 2.408248 0.961693 0.000000 4.775714 5.412224 4.413394 3.890958 0.961184 1.571722 3.254875 3.763026 0.000000 1.594032 2.106656 2.058152 3.521165 3.071173 2.236103 1.012375 1.589701 3.752342 0.000000 2.807453 3.224700 1.867575 0.967825 2.925333 3.130565 3.761254 4.607632 3.719563 3.252597 0.000000 3.110975 3.683491 2.304450 1.513716 2.067995 2.413264 3.402991 4.219911 2.786801 3.109922 0.969040 0.000000 4.453359 4.469516 3.934770 2.204808 2.749463 3.090878 3.919161 4.848810 3.537791 4.033672 2.980392 2.862141 0.000000 5.406211 5.391910 4.858218 2.922852 3.380274 3.854875 4.796210 5.700686 4.023254 4.977076 3.739943 3.606164 0.961601 0.000000 4.376992 4.590211 3.871461 2.375343 1.836924 2.320100 3.478292 4.366096 2.569917 3.729683 2.887382 2.456404 0.977807 1.560476 0.000000 3.664025 3.291241 3.807086 3.735032 3.958292 3.482898 2.890620 3.584925 4.774653 3.022009 4.239070 4.296450 2.862187 3.533111 3.169294 0.000000 3.858233 3.593564 3.751663 3.100670 3.483760 3.243639 3.156887 3.988645 4.328350 3.291644 3.740202 3.771606 1.916126 2.565684 2.349766 0.973156 0.000000 3.255892 3.098680 3.500668 3.776016 3.414943 2.766443 1.966858 2.627770 4.169726 2.268231 4.085537 3.987464 3.085126 3.858177 3.092366 0.972074 1.534302 0.000000 2.754185 1.813247 3.085457 3.965403 5.468738 4.947888 3.971642 4.540894 6.385820 3.353092 4.233830 4.777435 4.482384 5.257952 4.920300 2.723912 3.169253 3.041026 0.000000 3.518068 2.556518 3.965460 4.912385 6.344154 5.769951 4.641186 5.089988 7.244754 4.071437 5.189139 5.732951 5.306655 6.032565 5.777323 3.251563 3.834681 3.619756 0.960482 0.000000 2.983746 2.214276 3.257583 3.773340 4.936136 4.419085 3.512874 4.141478 5.841521 3.118354 4.167581 4.566060 3.821888 4.570025 4.264259 1.761210 2.283925 2.208434 0.984872 1.565126 0.000000 H14O7 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 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.2396,-1.7413,-.3828;-1.961,-1.0932,-.5191;-.5818,-1.5398,-1.0786;.8524,.1234,-1.9346;2.4193,-.4471,.5829;1.6449,-.7093,1.1381;.0438,-.9737,1.7422;-.1623,-1.5068,2.5157;3.2126,-.7506,1.0328;-.4914,-1.3478,.9686;.9379,-.8403,-1.9088;1.6452,-.9759,-1.2604;1.4349,1.8102,-.6398;1.9644,2.5902,-.8294;2.0065,1.1856,-.1508;-.9179,1.644,.9816;-.1677,1.8796,.4082;-.6081,.8616,1.4683;-2.8473,.4883,-.5551;-3.7496,.7231,-.3245;-2.2524,1.0384,.0047; 1.3936357 0.9759174 0.9041947 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= 238 RedAO= T EigKep= 3.65D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -535.323069145722 -535.323069146 1 5.336053637790e+02 -2.055581997583e+03 5.920720684900e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495726 LenY= 11324435260 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 7.2283 171.53 0.0266 0.000 33 36 -0.12720 35 36 0.68343 -535.057434063 2 Singlet-A 7.3475 168.74 0.0214 0.000 33 36 -0.27359 34 36 0.63972 3 Singlet-A 7.5076 165.14 0.0179 0.000 32 36 0.23326 33 36 0.58239 34 36 0.23826 35 36 0.14388 4 Singlet-A 7.6765 161.51 0.0317 0.000 32 36 0.64116 33 36 -0.20298 34 36 -0.10367 5 Singlet-A 7.8998 156.95 0.0408 0.000 29 36 -0.20171 30 37 -0.15289 31 36 0.63430 6 Singlet-A 7.9699 155.57 0.0255 0.000 30 36 0.65677 31 36 -0.10675 31 37 -0.18601 7 Singlet-A 8.1616 151.91 0.0798 0.000 29 36 0.62269 29 38 -0.12754 31 36 0.18108 35 37 -0.13373 8 Singlet-A 8.1729 151.70 0.0414 0.000 29 36 0.12057 33 36 -0.12082 33 38 0.22150 33 39 0.19507 34 38 0.25526 34 39 0.18961 35 37 0.29675 35 38 0.36575 35 39 0.13276 9 Singlet-A 8.2243 150.75 0.0220 0.000 32 36 -0.12390 33 38 -0.11658 33 39 -0.11650 34 37 -0.19754 34 38 -0.18077 35 37 0.57235 35 39 -0.13925 10 Singlet-A 8.3215 148.99 0.0043 0.000 33 37 -0.28698 34 37 0.58280 35 37 0.14443 35 38 -0.17576 11 Singlet-A 8.3680 148.17 0.0160 0.000 33 38 -0.17046 34 37 0.17664 34 38 -0.30548 34 39 -0.12195 35 38 0.52874 12 Singlet-A 8.4903 146.03 0.0330 0.000 32 37 0.11115 33 38 -0.44538 33 39 -0.10782 34 38 0.46265 35 38 0.10678 13 Singlet-A 8.5481 145.04 0.0002 0.000 32 37 0.19442 33 37 0.60504 34 37 0.23451 35 39 -0.10923 14 Singlet-A 8.6565 143.23 0.0008 0.000 28 36 -0.42770 32 37 0.44652 33 37 -0.14991 33 38 0.13328 34 37 -0.10737 35 39 -0.13743 15 Singlet-A 8.7641 141.47 0.0107 0.000 28 36 0.40277 32 37 0.27156 32 38 -0.29427 33 39 0.13375 35 39 -0.33669 16 Singlet-A 8.8007 140.88 0.0169 0.000 28 36 0.28305 32 37 0.37062 32 38 0.26706 35 38 -0.11436 35 39 0.38355 35 40 0.10541 17 Singlet-A 8.8191 140.59 0.0197 0.000 28 36 0.11112 32 38 0.45201 33 38 0.28132 34 38 0.12519 34 39 -0.11261 35 39 -0.33939 18 Singlet-A 8.8236 140.51 0.0121 0.000 30 36 0.13893 30 37 -0.14897 30 38 -0.14145 30 39 0.11163 31 36 -0.13124 31 37 0.51545 31 38 0.19052 31 39 -0.14658 34 39 0.19042 19 Singlet-A 8.8810 139.61 0.0113 0.000 28 36 0.10369 30 36 0.17428 30 37 0.54680 30 38 -0.10939 31 36 0.11118 31 37 0.21536 31 38 -0.18368 31 39 0.11546 20 Singlet-A 8.9385 138.71 0.0071 0.000 31 37 -0.17661 32 38 0.21278 33 38 -0.13887 34 38 -0.19774 34 39 0.57165 PT1724.200S Mon Apr 24 09:43:41 2023 -19.15301 -19.14826 -19.14033 -19.12068 -19.11399 -19.11252 -19.10713 -1.04728 -1.03455 -1.02651 -1.01244 -1.00879 -0.99798 -0.98830 -0.57639 -0.56151 -0.54988 -0.53425 -0.52658 -0.52253 -0.51587 -0.44999 -0.42558 -0.42233 -0.40656 -0.38877 -0.38731 -0.36081 -0.35047 -0.34122 -0.33735 -0.32134 -0.31276 -0.30875 -0.30312 -0.00999 0.02481 0.03015 0.04775 0.06503 0.08919 0.10244 0.10718 0.11129 0.11453 0.13091 0.14298 0.15291 0.16086 0.16809 0.17819 0.18193 0.18628 0.19373 0.19865 0.20529 0.21775 0.22687 0.23714 0.24063 0.24364 0.24830 0.25170 0.25972 0.26519 0.27515 0.28924 0.29067 0.29270 0.29688 0.32919 0.35301 0.37613 0.39742 0.44203 0.44488 0.48225 0.50246 0.50745 0.50950 0.53049 0.53982 0.54080 0.56124 0.57364 0.58071 0.59789 0.61614 0.62922 0.64350 0.66653 0.89823 0.91279 0.95673 0.96344 0.97675 0.97862 0.98219 0.99069 0.99957 1.00144 1.02153 1.03518 1.04296 1.04662 1.05709 1.06580 1.07459 1.08387 1.10472 1.10810 1.15058 1.20909 1.23158 1.24412 1.26699 1.27752 1.28956 1.29908 1.31809 1.34267 1.34991 1.36119 1.36172 1.39010 1.39484 1.43491 1.44655 1.49575 1.49920 1.51799 1.53414 1.55228 1.56246 1.57362 1.61428 1.63131 1.65590 1.67283 1.69565 1.71737 1.74427 1.76166 1.79717 1.81404 1.82550 1.84898 2.00233 2.02106 2.03277 2.03801 2.07973 2.14973 2.19353 2.25130 2.27660 2.28175 2.30428 2.32505 2.36433 2.43910 2.45401 2.46305 2.47398 2.51114 2.56205 2.62138 2.63822 2.67524 2.69480 2.74113 2.75624 2.78874 2.80803 2.83577 3.05164 3.06230 3.08341 3.10012 3.11023 3.12377 3.12782 3.13190 3.13891 3.14854 3.15885 3.17307 3.18679 3.23898 3.28253 3.30060 3.31363 3.32404 3.34647 3.35824 3.38799 3.65288 3.67303 3.69256 3.70390 3.70704 3.75627 3.77616 3.87481 3.89313 3.89899 3.91115 3.92758 3.93948 3.96332 4.96065 4.97972 4.98449 4.99903 5.01697 5.04064 5.05309 5.35966 5.36880 5.39371 5.41518 5.42571 5.44769 5.50585 5.61894 5.63299 5.64624 5.66720 5.68205 5.68401 5.71222 49.87828 49.87960 49.89319 49.90690 49.91365 49.93585 49.97020 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 O H H H O H O H H H O H O H H O H H O H H -0.681780 0.370508 0.369454 0.295983 -0.730394 0.382541 -0.762834 0.304121 0.328280 0.412548 -0.581344 0.305068 -0.689927 0.300245 0.357308 -0.626563 0.354020 0.315983 -0.680194 0.277108 0.379869 -0.00000 3.3002 0.9875 3.0662 4.6117 -32.6123 -48.3082 -48.1139 1.0955 1.4140 -10.4453 10.3992 -5.2967 -5.1025 1.0955 1.4140 -10.4453 6.0097 18.7406 29.1149 25.2069 12.6189 14.6822 3.6333 -8.8086 0.2527 -5.8031 -548.2839 -490.5090 -398.9235 -44.3112 26.5922 31.1871 -54.0698 13.1391 -61.5031 -194.9455 -213.5623 -146.0728 -25.0617 -6.2545 16.4128 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GALAPAGAR LAMSABHI 24-Apr-2023 0 Electronic spectrum 7H2O-solo/ CONF31 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3230691 RMSD=1.952e-09 PG=C01 [X(H14O7)] 0 -0.8049828616 1.8938244179 -0.6846014861 0 -0.3302914574 2.2722767531 0.083868558 0 -0.1062577547 1.5067665017 -1.2497936052 0 1.629365839 -0.0861248767 -1.3292521037 0 -0.6656996935 -2.0484144306 -1.3438401988 0 -1.2932109703 -1.4885802617 -0.8246928287 0 -1.9897238271 -0.254821662 0.170897839 0 -2.9347300626 -0.1332148464 0.3013875418 0 -1.1796982438 -2.7429996856 -1.7648291042 0 -1.6178554139 0.6239259076 -0.1673632025 0 1.0300899725 0.2383877069 -2.0164527754 0 0.456437751 -0.5254473102 -2.179294338 0 1.6364517614 -1.7410241311 0.1276064905 0 2.2766387607 -2.443761581 0.2725130443 0 0.8897803093 -2.1294717977 -0.3700840937 0 0.1626796891 -0.2818872657 2.1001757019 0 0.7877266552 -0.8039010206 1.5674003533 0 -0.6864558026 -0.384561704 1.6382725383 0 0.6220714825 2.3605069465 1.6243508504 0 0.5486402629 2.9334996089 2.3916917844 0 0.5289098851 1.4337703219 1.944432379 Gaussian 16 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 57 C1[X(H14O7)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.805,1.8938,-.6846;-.3303,2.2723,.0839;-.1063,1.5068,-1.2498;1.6294,-.0861,-1.3293;-.6657,-2.0484,-1.3438;-1.2932,-1.4886,-.8247;-1.9897,-.2548,.1709;-2.9347,-.1332,.3014;-1.1797,-2.743,-1.7648;-1.6179,.6239,-.1674;1.0301,.2384,-2.0165;.4564,-.5254,-2.1793;1.6365,-1.741,.1276;2.2766,-2.4438,.2725;.8898,-2.1295,-.3701;.1627,-.2819,2.1002;.7877,-.8039,1.5674;-.6865,-.3846,1.6383;.6221,2.3605,1.6244;.5486,2.9335,2.3917;.5289,1.4338,1.9444; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/gas/CONF #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 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=41/1,2,3 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 7H2O-solo/ CONF31 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 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 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 441 A 399 A 399 560 441 35 35 394.6001147805 21 21 21 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=141 Grimme-D3(BJ) -0.0186186120 0.000000 0.979339 0.000000 0.978505 1.553979 0.000000 3.203409 3.376274 2.357118 0.000000 3.999405 4.562809 3.600157 3.019622 0.000000 3.420329 3.987072 3.249872 3.280688 0.988281 0.000000 2.598494 3.024486 2.944317 3.921316 2.695264 1.731615 0.000000 3.101110 3.552014 3.618834 4.846873 3.394593 2.408248 0.961693 0.000000 4.775714 5.412224 4.413394 3.890958 0.961184 1.571722 3.254875 3.763026 0.000000 1.594032 2.106656 2.058152 3.521165 3.071173 2.236103 1.012375 1.589701 3.752342 0.000000 2.807453 3.224700 1.867575 0.967825 2.925333 3.130565 3.761254 4.607632 3.719563 3.252597 0.000000 3.110975 3.683491 2.304450 1.513716 2.067995 2.413264 3.402991 4.219911 2.786801 3.109922 0.969040 0.000000 4.453359 4.469516 3.934770 2.204808 2.749463 3.090878 3.919161 4.848810 3.537791 4.033672 2.980392 2.862141 0.000000 5.406211 5.391910 4.858218 2.922852 3.380274 3.854875 4.796210 5.700686 4.023254 4.977076 3.739943 3.606164 0.961601 0.000000 4.376992 4.590211 3.871461 2.375343 1.836924 2.320100 3.478292 4.366096 2.569917 3.729683 2.887382 2.456404 0.977807 1.560476 0.000000 3.664025 3.291241 3.807086 3.735032 3.958292 3.482898 2.890620 3.584925 4.774653 3.022009 4.239070 4.296450 2.862187 3.533111 3.169294 0.000000 3.858233 3.593564 3.751663 3.100670 3.483760 3.243639 3.156887 3.988645 4.328350 3.291644 3.740202 3.771606 1.916126 2.565684 2.349766 0.973156 0.000000 3.255892 3.098680 3.500668 3.776016 3.414943 2.766443 1.966858 2.627770 4.169726 2.268231 4.085537 3.987464 3.085126 3.858177 3.092366 0.972074 1.534302 0.000000 2.754185 1.813247 3.085457 3.965403 5.468738 4.947888 3.971642 4.540894 6.385820 3.353092 4.233830 4.777435 4.482384 5.257952 4.920300 2.723912 3.169253 3.041026 0.000000 3.518068 2.556518 3.965460 4.912385 6.344154 5.769951 4.641186 5.089988 7.244754 4.071437 5.189139 5.732951 5.306655 6.032565 5.777323 3.251563 3.834681 3.619756 0.960482 0.000000 2.983746 2.214276 3.257583 3.773340 4.936136 4.419085 3.512874 4.141478 5.841521 3.118354 4.167581 4.566060 3.821888 4.570025 4.264259 1.761210 2.283925 2.208434 0.984872 1.565126 0.000000 H14O7 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 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.2396,-1.7413,-.3828;-1.961,-1.0932,-.5191;-.5818,-1.5398,-1.0786;.8524,.1234,-1.9346;2.4193,-.4471,.5829;1.6449,-.7093,1.1381;.0438,-.9737,1.7422;-.1623,-1.5068,2.5157;3.2126,-.7506,1.0328;-.4914,-1.3478,.9686;.9379,-.8403,-1.9088;1.6452,-.9759,-1.2604;1.4349,1.8102,-.6398;1.9644,2.5902,-.8294;2.0065,1.1856,-.1508;-.9179,1.644,.9816;-.1677,1.8796,.4082;-.6081,.8616,1.4683;-2.8473,.4883,-.5551;-3.7496,.7231,-.3245;-2.2524,1.0384,.0047; 1.3936357 0.9759174 0.9041947 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= 399 RedAO= T EigKep= 2.17D-04 NBF= 399 NBsUse= 399 1.00D-06 EigRej= -1.00D+00 NBFU= 399 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= 441 441 441 441 441 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -535.328691531799 -535.344652949793 -0.015961417993 -535.344760383928 -0.000107434135 -535.344821319952 -0.000060936024 -535.344833975593 -0.000012655642 -535.344834198150 -0.000000222557 -535.344834220924 -0.000000022774 -535.344834225419 -0.000000004495 -535.344834225471 -0.000000000052 -535.344834225 9 5.335447991990e+02 -2.055660221612e+03 5.921890920192e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324223874 LenY= 11324028952 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. PT544S Mon Apr 24 09:44:50 2023 -19.15072 -19.14644 -19.13809 -19.12089 -19.11336 -19.11193 -19.10675 -1.04421 -1.03152 -1.02365 -1.01089 -1.00670 -0.99605 -0.98642 -0.57316 -0.55842 -0.54672 -0.53221 -0.52522 -0.52061 -0.51423 -0.44843 -0.42484 -0.42139 -0.40608 -0.38886 -0.38728 -0.36102 -0.34905 -0.33997 -0.33598 -0.32129 -0.31280 -0.30870 -0.30344 -0.01004 0.02417 0.02951 0.04696 0.06379 0.08851 0.10264 0.10646 0.11187 0.11408 0.13060 0.14270 0.15184 0.15914 0.16625 0.17726 0.17963 0.18419 0.19057 0.19700 0.20243 0.21455 0.22441 0.23381 0.23592 0.24168 0.24494 0.24965 0.25637 0.26159 0.27217 0.28566 0.28770 0.28958 0.29142 0.32440 0.33999 0.35745 0.38134 0.42065 0.43154 0.45139 0.45663 0.47080 0.47918 0.49958 0.50715 0.51295 0.52458 0.53081 0.54605 0.54643 0.56462 0.57348 0.58665 0.59499 0.60057 0.62254 0.64308 0.65384 0.67028 0.67674 0.68549 0.71213 0.72897 0.74165 0.76318 0.76546 0.78456 0.79789 0.80989 0.82159 0.82693 0.83377 0.84244 0.85059 0.86676 0.87652 0.88520 0.90629 0.90831 0.91387 0.91837 0.92812 0.93468 0.95032 0.95804 0.96548 0.96942 0.98937 0.99913 1.01553 1.02248 1.02801 1.04062 1.05065 1.06569 1.06625 1.07439 1.07897 1.09151 1.09923 1.10633 1.12661 1.14171 1.16172 1.17030 1.18721 1.19112 1.20201 1.21829 1.22347 1.24154 1.24433 1.26014 1.26416 1.27291 1.28839 1.31000 1.33450 1.34680 1.35598 1.37088 1.38074 1.38445 1.40938 1.43362 1.44434 1.45354 1.47244 1.48023 1.49561 1.50974 1.52841 1.55853 1.57099 1.58146 1.59034 1.64190 1.65393 1.67955 1.70153 1.71645 1.76044 1.78051 1.79082 1.81819 1.82244 1.88243 1.92475 1.95934 1.97147 2.03097 2.06262 2.10034 2.13413 2.15569 2.17778 2.20415 2.27478 2.31409 2.64006 2.66391 2.68611 2.71861 2.73180 2.77157 2.77755 2.79191 2.83635 2.89184 2.90560 2.91705 2.94853 3.00919 3.06763 3.09247 3.14151 3.14489 3.17178 3.19644 3.21752 3.23112 3.24160 3.25576 3.29455 3.30343 3.31494 3.33822 3.35579 3.37286 3.38661 3.39648 3.40271 3.40988 3.42362 3.43937 3.44681 3.45646 3.46395 3.47380 3.49375 3.49935 3.50251 3.51810 3.53203 3.54144 3.55584 3.58152 3.61126 3.78097 3.79497 3.81901 3.84689 3.87516 3.92354 3.94565 3.98960 4.01708 4.02665 4.04794 4.07135 4.08992 4.09699 4.12096 4.15880 4.18226 4.20917 4.22144 4.26759 4.29355 4.32351 4.33368 4.36249 4.36969 4.37978 4.38688 4.41008 4.60346 4.62743 4.64137 4.64865 4.68862 4.71142 4.72724 4.79590 4.81928 4.84332 4.84623 4.85937 4.88081 4.89981 5.04676 5.05367 5.07261 5.08300 5.09503 5.10355 5.14252 5.14924 5.17569 5.18323 5.19567 5.20528 5.21328 5.23330 5.24390 5.26263 5.26806 5.27453 5.29854 5.30959 5.31498 5.31914 5.33928 5.35521 5.36115 5.37681 5.39748 5.40059 5.44147 5.44579 5.45172 5.46527 5.47741 5.48869 5.49569 5.51117 5.55035 5.56489 5.57739 5.59102 5.60212 5.61138 5.61251 5.61730 5.65723 5.70338 5.71685 5.72336 5.74877 5.75909 5.77011 5.78268 5.79956 5.80758 5.85199 5.90218 6.87454 6.94323 6.96207 6.97630 6.98226 6.99454 7.02674 7.03358 7.04464 7.05479 7.07143 7.07543 7.09774 7.14787 14.32841 14.34066 14.35658 14.35871 14.37430 14.38300 14.38912 14.40238 14.40898 14.41252 14.41773 14.42766 14.43653 14.45081 14.45637 14.46487 14.46680 14.47033 14.48479 14.48816 14.50868 14.65010 14.66186 14.66880 14.67852 14.68489 14.69365 14.71264 15.01428 15.04470 15.05273 15.07589 15.08549 15.10095 15.11014 49.97860 50.00857 50.01197 50.02207 50.04941 50.07017 50.08245 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 O H H H O H O H H H O H O H H O H H O H H -0.716299 0.369413 0.361356 0.276384 -0.670426 0.410001 -0.765639 0.261087 0.273509 0.509053 -0.558539 0.277661 -0.634426 0.262644 0.351364 -0.656004 0.357311 0.309145 -0.676990 0.230693 0.428703 -0.00000 3.1273 0.9120 2.8379 4.3203 -32.9326 -47.7008 -47.5097 1.0039 1.3899 -10.0052 9.7818 -4.9864 -4.7954 1.0039 1.3899 -10.0052 5.5654 18.0707 27.6708 23.9325 11.6790 13.9099 3.2246 -8.7642 -0.1089 -5.6977 -552.1982 -484.8083 -394.1193 -43.6207 27.6259 31.1511 -51.9211 12.3411 -58.8892 -195.0767 -212.8889 -144.4875 -23.9812 -7.3740 15.2026 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GALAPAGAR LAMSABHI 24-Apr-2023 0 Single Point 7H2O-solo/ CONF31 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3448342 RMSD=6.855e-09 Dipole=-0.6299596,-1.5745822,0.1140577 Quadrupole=3.5228642,2.8849304,-6.4077946,-0.8879957,1.791816,7.8571551 PG=C01 [X(H14O7)] 0 -0.8049828616 1.8938244179 -0.6846014861 0 -0.3302914574 2.2722767531 0.083868558 0 -0.1062577547 1.5067665017 -1.2497936052 0 1.629365839 -0.0861248767 -1.3292521037 0 -0.6656996935 -2.0484144306 -1.3438401988 0 -1.2932109703 -1.4885802617 -0.8246928287 0 -1.9897238271 -0.254821662 0.170897839 0 -2.9347300626 -0.1332148464 0.3013875418 0 -1.1796982438 -2.7429996856 -1.7648291042 0 -1.6178554139 0.6239259076 -0.1673632025 0 1.0300899725 0.2383877069 -2.0164527754 0 0.456437751 -0.5254473102 -2.179294338 0 1.6364517614 -1.7410241311 0.1276064905 0 2.2766387607 -2.443761581 0.2725130443 0 0.8897803093 -2.1294717977 -0.3700840937 0 0.1626796891 -0.2818872657 2.1001757019 0 0.7877266552 -0.8039010206 1.5674003533 0 -0.6864558026 -0.384561704 1.6382725383 0 0.6220714825 2.3605069465 1.6243508504 0 0.5486402629 2.9334996089 2.3916917844 0 0.5289098851 1.4337703219 1.944432379