Gaussian 16 GINC-GARGANTA LAMSABHI Optimization 7H2O-solo/ CONF79 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:-1.2419,-1.9041,.7044;-.3243,-2.0046,.3701;-1.462,-2.7274,1.1409;1.6357,1.0952,.7705;-1.6202,.7886,1.3944;-1.8826,.9287,.4644;-2.0556,.4248,-1.3312;-2.1983,-.5033,-1.1243;-1.5112,-.1774,1.4217;-1.1524,.4541,-1.6913;2.1477,.6,.0617;3.0423,.9439,.0688;1.263,-2.049,-.3273;1.1123,-1.8954,-1.2646;1.7111,-1.2366,-.0364;.6241,.3727,-2.2128;.8372,.9843,-2.9188;1.1941,.61,-1.4557;.7136,1.8543,1.7924;-.2151,1.5001,1.6574;.9019,1.7453,2.7258; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071368/Gau-2659.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071368/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/gas/CONF79/ #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/ CONF79 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 R22 1 1 1 2 4 4 5 5 5 6 7 7 10 11 11 11 13 13 16 16 19 19 2 3 9 13 11 19 6 9 20 7 8 10 16 12 15 18 14 15 17 18 20 21 0.9818 0.9575 1.8891 1.7343 1.0048 1.572 0.9764 0.9726 1.5968 1.873 0.9615 0.9728 1.8532 0.9584 1.8902 1.7921 0.9617 0.9724 0.9581 0.977 1.0031 0.9584 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 6 6 9 5 6 6 8 1 4 4 4 12 12 15 2 2 14 11 10 10 17 11 4 4 20 1 1 1 5 5 5 6 7 7 7 9 11 11 11 11 11 11 13 13 13 15 16 16 16 18 19 19 19 3 9 9 9 20 20 7 8 10 10 5 12 15 18 15 18 18 14 15 15 13 17 18 18 16 20 21 21 106.3812 110.8615 125.4577 101.4958 109.2292 109.8362 154.0775 93.8485 105.1315 104.273 155.9593 107.0689 113.4388 108.8674 124.371 120.0556 80.7138 104.1438 106.2649 103.3166 159.0285 113.1172 109.3046 106.63 164.8448 106.5614 117.5743 105.8403 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A29 A30 A31 A32 A33 A34 A35 A36 1 11 7 5 1 11 7 5 2 4 10 20 2 4 10 20 13 19 16 19 13 19 16 19 7 1 1 13 7 1 1 13 -1 -1 -1 -1 -2 -2 -2 -2 174.2602 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 176.4784 173.2222 173.9436 179.6433 184.1851 181.0264 181.1292 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 3 3 9 9 2 3 6 6 9 9 6 6 8 8 12 12 15 15 18 18 9 20 6 20 5 5 4 12 18 4 12 15 2 14 10 17 1 1 1 1 1 1 5 5 5 5 7 7 7 7 11 11 11 11 11 11 5 5 5 5 6 6 11 11 11 11 11 11 13 13 16 16 13 13 13 13 9 9 19 19 19 19 16 16 16 16 19 19 19 19 19 19 6 6 9 9 7 7 15 15 15 18 18 18 15 15 18 18 14 15 14 15 5 5 4 21 4 21 17 18 17 18 20 21 20 21 20 21 7 7 1 1 8 10 13 13 13 16 16 16 11 11 11 11 120.9246 -131.2211 -98.1648 9.6895 70.2986 -159.7651 -59.4117 176.2654 49.9727 -74.3502 -118.5311 0.6085 144.9748 -95.8856 174.6291 -67.2901 -42.4822 75.5986 43.7325 161.8133 -17.2036 98.7524 20.3508 -95.1584 33.4665 -72.4457 92.8994 -133.9337 -13.7345 -103.3059 132.906 8.4134 -73.7952 35.5121 79.0043 -158.3946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 364 245 389.6571450261 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= 4.27D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Berny optimization. local minimum Step number 24 out of a maximum of 104 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00111 0.00241 0.00281 0.00339 0.00498 0.00509 0.00750 0.00893 0.01010 0.01207 0.01296 0.01755 0.01836 0.02212 0.02270 0.02769 0.03211 0.03635 0.04422 0.04866 0.05237 0.05499 0.05868 0.06067 0.06379 0.06574 0.07073 0.07315 0.07630 0.08505 0.08840 0.09206 0.09905 0.10338 0.11068 0.11301 0.12179 0.12597 0.13525 0.14888 0.16329 0.16665 0.20168 0.45831 0.45950 0.49433 0.49896 0.51746 0.52073 0.52406 0.53837 0.55136 0.55497 0.55816 0.55908 0.56004 0.59461 -1.10031502e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 1.86510 1.81654 3.72816 3.28495 1.88317 3.11585 1.84958 1.83753 3.12748 3.58590 1.83113 1.83736 3.63599 1.81717 3.69141 3.45898 1.83048 1.83925 1.81710 1.85122 1.88420 1.81512 1.86642 1.90485 2.26050 1.77084 1.90633 1.96589 2.61868 1.56897 1.89915 1.82589 2.61221 1.86422 1.93718 1.95325 2.15564 2.14569 1.36930 1.85018 1.93735 1.78583 2.66778 2.06401 1.95114 1.87013 2.75274 1.91035 2.22927 1.86855 2.92681 3.02079 2.96801 3.03407 3.11397 3.23566 3.20657 3.09412 2.07528 -2.32120 -1.63496 0.25174 1.28650 -2.66987 -1.02430 2.79085 0.90232 -1.56572 -2.19656 0.00246 2.47487 -1.60930 -3.04950 -0.76406 -0.61774 1.66770 0.83239 3.11783 -0.31776 1.76126 0.33579 -1.70018 0.43784 -1.40216 1.76805 -2.26844 -0.13863 -1.70635 2.32179 0.18169 -1.57783 0.38948 1.26905 -2.72650 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00002 -0.00000 -0.00001 0.00002 -0.00002 0.00000 0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00002 0.00001 -0.00017 0.00004 -0.00001 0.00002 0.00003 -0.00001 0.00004 -0.00003 0.00003 0.00000 0.00028 -0.00001 -0.00035 -0.00031 -0.00001 0.00001 0.00001 0.00002 -0.00001 0.00001 0.00005 -0.00024 0.00010 -0.00010 0.00010 0.00004 -0.00018 -0.00038 0.00011 -0.00002 0.00012 0.00034 0.00006 0.00007 -0.00015 -0.00042 0.00002 -0.00015 -0.00011 0.00001 0.00032 0.00002 0.00008 -0.00003 0.00004 0.00024 -0.00011 0.00002 0.00028 -0.00030 0.00003 -0.00001 0.00046 0.00018 0.00027 0.00004 -0.00010 -0.00013 -0.00012 -0.00016 -0.00059 -0.00072 0.00005 -0.00002 0.00001 -0.00006 0.00036 0.00033 0.00075 0.00073 -0.00031 -0.00012 -0.00007 0.00012 -0.00011 0.00009 -0.00026 -0.00022 0.00060 0.00053 -0.00010 0.00004 0.00003 0.00048 -0.00005 -0.00049 -0.00067 -0.00042 0.00031 0.00010 0.00020 0.00027 -0.00001 0.00001 0.00029 0.00016 -0.00002 0.00014 -0.00001 0.00001 0.00016 0.00020 -0.00001 0.00001 -0.00003 0.00001 0.00018 -0.00001 0.00001 -0.00000 0.00000 0.00001 -0.00001 0.00002 -0.00005 -0.00003 0.00006 -0.00011 0.00002 0.00002 0.00022 0.00024 -0.00012 -0.00001 0.00000 -0.00005 0.00004 0.00005 0.00014 -0.00007 -0.00010 0.00011 0.00003 0.00001 -0.00001 0.00008 -0.00012 0.00002 0.00003 0.00003 -0.00004 -0.00009 0.00004 -0.00004 0.00025 0.00005 0.00012 0.00007 -0.00024 0.00014 0.00027 0.00036 0.00029 0.00038 -0.00051 -0.00056 0.00022 0.00038 0.00013 0.00028 -0.00002 -0.00003 -0.00032 -0.00033 -0.00022 -0.00040 -0.00001 -0.00019 -0.00011 -0.00029 -0.00038 -0.00040 0.00025 0.00028 0.00045 0.00038 -0.00035 -0.00024 -0.00037 -0.00011 -0.00002 -0.00011 0.00009 0.00023 0.00004 0.00007 0.00001 0.00001 0.00012 0.00020 -0.00003 0.00016 0.00002 0.00000 0.00020 0.00017 0.00002 0.00001 0.00025 -0.00000 -0.00017 -0.00032 -0.00000 0.00001 0.00002 0.00003 -0.00002 0.00002 -0.00000 -0.00027 0.00016 -0.00021 0.00011 0.00006 0.00004 -0.00014 -0.00001 -0.00002 0.00012 0.00029 0.00010 0.00012 -0.00002 -0.00049 -0.00008 -0.00005 -0.00008 0.00002 0.00031 0.00010 -0.00004 -0.00001 0.00006 0.00027 -0.00016 -0.00007 0.00032 -0.00033 0.00028 0.00004 0.00058 0.00025 0.00004 0.00019 0.00018 0.00023 0.00017 0.00022 -0.00110 -0.00128 0.00028 0.00036 0.00014 0.00022 0.00034 0.00029 0.00044 0.00039 -0.00053 -0.00051 -0.00009 -0.00007 -0.00022 -0.00021 -0.00064 -0.00063 0.00085 0.00081 0.00034 0.00042 -0.00033 0.00024 -0.00042 -0.00060 -0.00069 -0.00053 0.00041 0.00033 0.00024 0.00033 1.86512 1.81655 3.72827 3.28515 1.88314 3.11601 1.84960 1.83753 3.12768 3.58607 1.83116 1.83737 3.63624 1.81717 3.69123 3.45866 1.83048 1.83925 1.81712 1.85124 1.88418 1.81514 1.86642 1.90459 2.26066 1.77063 1.90644 1.96595 2.61873 1.56884 1.89914 1.82587 2.61233 1.86451 1.93728 1.95337 2.15562 2.14520 1.36922 1.85014 1.93728 1.78585 2.66809 2.06411 1.95110 1.87011 2.75280 1.91063 2.22912 1.86847 2.92713 3.02046 2.96829 3.03411 3.11455 3.23591 3.20661 3.09430 2.07546 -2.32097 -1.63479 0.25197 1.28540 -2.67116 -1.02403 2.79120 0.90246 -1.56550 -2.19622 0.00275 2.47531 -1.60890 -3.05003 -0.76457 -0.61783 1.66763 0.83217 3.11763 -0.31840 1.76063 0.33664 -1.69937 0.43818 -1.40174 1.76772 -2.26820 -0.13905 -1.70695 2.32110 0.18116 -1.57742 0.38982 1.26929 -2.72616 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000008 0.001015 0.000343 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.421083e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 2 4 4 5 5 5 6 7 7 10 11 11 11 13 13 16 16 19 19 2 3 9 13 11 19 6 9 20 7 8 10 16 12 15 18 14 15 17 18 20 21 0.987 0.9613 1.9729 1.7383 0.9965 1.6488 0.9788 0.9724 1.655 1.8976 0.969 0.9723 1.9241 0.9616 1.9534 1.8304 0.9686 0.9733 0.9616 0.9796 0.9971 0.9605 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 6 6 9 5 6 6 8 1 4 4 4 12 12 15 2 2 14 11 10 10 17 11 4 4 20 1 1 1 5 5 5 6 7 7 7 9 11 11 11 11 11 11 13 13 13 15 16 16 16 18 19 19 19 3 9 9 9 20 20 7 8 10 10 5 12 15 18 15 18 18 14 15 15 13 17 18 18 16 20 21 21 106.9382 109.14 129.5171 101.4617 109.2247 112.6372 150.0395 89.8956 108.8135 104.6159 149.6685 106.8119 110.9922 111.9131 123.5089 122.939 78.455 106.0078 111.0022 102.3204 152.8525 118.2591 111.792 107.1504 157.7204 109.4552 127.7278 107.0599 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A29 A30 A31 A32 A33 A34 A35 1 11 7 5 1 11 7 2 4 10 20 2 4 10 13 19 16 19 13 19 16 7 1 1 13 7 1 1 -1 -1 -1 -1 -2 -2 -2 167.6939 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 173.0785 170.0542 173.8396 178.4174 185.3899 183.7231 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 3 3 9 9 2 3 6 6 9 9 6 6 8 8 12 12 15 15 18 18 9 20 6 20 5 5 4 12 18 4 12 15 2 14 10 1 1 1 1 1 1 5 5 5 5 7 7 7 7 11 11 11 11 11 11 5 5 5 5 6 6 11 11 11 11 11 11 13 13 16 13 13 13 13 9 9 19 19 19 19 16 16 16 16 19 19 19 19 19 19 6 6 9 9 7 7 15 15 15 18 18 18 15 15 18 14 15 14 15 5 5 4 21 4 21 17 18 17 18 20 21 20 21 20 21 7 7 1 1 8 10 13 13 13 16 16 16 11 11 11 118.905 -132.9948 -93.6763 14.4239 73.7111 -152.9724 -58.6883 159.9038 51.6989 -89.709 -125.8535 0.1409 141.7997 -92.2059 -174.7235 -43.7772 -35.394 95.5522 47.6925 178.6387 -18.2064 100.9126 19.2391 -97.413 25.0862 -80.3378 101.3017 -129.9721 -7.9431 -97.7665 133.0287 10.4098 -90.4028 22.3158 72.711 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0177519560 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:-1.2419,-1.9041,.7044;-.3243,-2.0046,.3701;-1.462,-2.7274,1.1409;1.6357,1.0952,.7705;-1.6202,.7886,1.3945;-1.8826,.9287,.4644;-2.0556,.4248,-1.3312;-2.1983,-.5033,-1.1243;-1.5112,-.1774,1.4217;-1.1524,.4541,-1.6913;2.1477,.6,.0617;3.0423,.9439,.0688;1.263,-2.049,-.3273;1.1123,-1.8954,-1.2646;1.7111,-1.2365,-.0364;.6241,.3727,-2.2128;.8372,.9843,-2.9188;1.1941,.61,-1.4557;.7136,1.8543,1.7924;-.2151,1.5001,1.6573;.9019,1.7453,2.7258; 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1.1149533 1.0775844 0.9087517 -19.14477 -19.14192 -19.13508 -19.12902 -19.12767 -19.11187 -19.11070 -1.04397 -1.03061 -1.03018 -1.02118 -1.01254 -1.00503 -0.99375 -0.56687 -0.55766 -0.54581 -0.54379 -0.54073 -0.52469 -0.51691 -0.45041 -0.43643 -0.42731 -0.39901 -0.39598 -0.38598 -0.36572 -0.34588 -0.33786 -0.33120 -0.32875 -0.32794 -0.31237 -0.30367 -0.00930 0.02636 0.03045 0.04745 0.06471 0.07608 0.09776 0.10712 0.11049 0.12499 0.13315 0.13933 0.14413 0.15242 0.16231 0.16557 0.17507 0.18228 0.18795 0.19347 0.20549 0.21394 0.22898 0.23553 0.24312 0.24354 0.25158 0.25470 0.26146 0.26764 0.27129 0.28031 0.28857 0.30339 0.30765 0.32498 0.34802 0.35860 0.39954 0.41885 0.44460 0.46697 0.49294 0.50204 0.50745 0.52988 0.53802 0.54655 0.55955 0.56947 0.57639 0.58033 0.61358 0.62786 0.63667 0.64627 0.91393 0.92528 0.95158 0.95389 0.95920 0.97676 0.98618 1.00326 1.01233 1.01924 1.02094 1.02656 1.04270 1.05421 1.05764 1.06436 1.07798 1.08678 1.09006 1.11760 1.12728 1.18801 1.23568 1.24979 1.25776 1.26993 1.29557 1.30020 1.31047 1.32478 1.33618 1.34998 1.37262 1.38985 1.40905 1.41046 1.43656 1.45837 1.47353 1.48279 1.51480 1.56488 1.57811 1.60057 1.60976 1.63313 1.65569 1.67793 1.68898 1.72834 1.73711 1.75212 1.76095 1.77336 1.81191 1.86359 2.01071 2.01379 2.02548 2.03751 2.05269 2.06177 2.20850 2.23981 2.24424 2.30545 2.32358 2.33799 2.38098 2.40693 2.47053 2.50231 2.52162 2.53705 2.58223 2.61982 2.63064 2.67316 2.67518 2.72155 2.74237 2.78381 2.79878 2.82289 3.06111 3.08415 3.08562 3.09660 3.11053 3.11831 3.12106 3.13233 3.14374 3.16192 3.16639 3.17817 3.18972 3.21658 3.28580 3.30468 3.30639 3.32216 3.34668 3.35263 3.38858 3.64176 3.68269 3.69036 3.70940 3.72924 3.74819 3.77526 3.88934 3.89632 3.90034 3.90742 3.92091 3.93337 3.94703 4.96301 4.97059 4.98092 4.99253 5.01142 5.01777 5.04430 5.34381 5.37016 5.40678 5.41001 5.42706 5.47860 5.49714 5.63549 5.66575 5.67507 5.67814 5.68858 5.69609 5.70759 49.86457 49.88548 49.90086 49.91335 49.92036 49.93041 49.94757 1-A. -3.4642 -0.8092 -1.4354 3.8361 -41.1546 -48.1596 -45.3886 -4.6127 -9.5384 -6.8977 3.7464 -3.2587 -0.4877 -4.6127 -9.5384 -6.8977 -37.3266 0.1367 -1.2573 -8.0586 -6.6498 -13.2473 -4.5433 1.1893 -8.5093 17.6449 -567.6407 -622.8976 -417.5660 -36.2083 -46.8333 -32.1407 -61.1086 -99.3976 -31.2649 -236.2024 -176.3259 -179.3122 -5.6663 -0.0439 0.1405 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:-1.3719,-1.9485,.6111;-.4408,-2.0504,.3002;-1.6724,-2.8193,.8858;1.7478,1.1532,.7705;-1.6257,.7599,1.4767;-1.8795,.8942,.541;-2.0076,.2441,-1.2371;-2.0299,-.6646,-.9014;-1.5628,-.2093,1.5227;-1.1382,.3266,-1.6645;2.232,.6628,.0507;3.1558,.9232,.1096;1.124,-1.9203,-.4458;.9654,-1.5945,-1.3441;1.6398,-1.196,-.0502;.7027,.3216,-2.2239;.9327,.7803,-3.0371;1.2968,.6611,-1.5228;.7368,1.8996,1.8379;-.1764,1.5066,1.7608;.8908,2.0738,2.7699; 0.000000 0.986969 0.000000 0.961272 1.565556 0.000000 4.402058 3.908183 5.243214 0.000000 2.854683 3.269024 3.627971 3.469010 0.000000 2.888451 3.286127 3.735162 3.643744 0.978755 0.000000 2.937246 3.175433 3.742108 4.354306 2.788710 1.897576 0.000000 2.090187 2.426863 2.822132 4.513328 2.801471 2.129094 0.968995 0.000000 1.972855 2.478532 2.688802 3.658120 0.972376 1.510534 2.831995 2.510363 0.000000 3.226278 3.161768 4.084817 3.865432 3.208269 2.395020 0.972291 1.536157 3.259743 0.000000 4.485629 3.816724 5.297781 0.996532 4.114002 4.147056 4.450585 4.564155 4.162631 3.796435 0.000000 5.384985 4.670537 6.157925 1.572287 4.975789 5.053784 5.379148 5.516688 5.054107 4.684182 0.961606 0.000000 2.710568 1.738321 3.225026 3.363743 4.294254 4.232716 3.888169 3.425056 3.744454 3.413409 2.854233 3.538696 0.000000 3.067716 2.211046 3.664704 3.554373 4.496040 4.223807 3.497244 3.167338 4.065565 2.866770 2.940270 3.640074 0.968648 0.000000 3.174005 2.276358 3.805551 2.490704 4.101351 4.135689 4.097137 3.804410 3.701921 3.555513 1.953407 2.610460 0.973288 1.512582 0.000000 4.182680 3.647658 5.017637 3.278749 4.394188 3.826330 2.885467 3.191980 4.410412 1.924084 2.761986 3.438662 2.892317 2.124775 2.811787 0.000000 5.105603 4.586661 5.927303 3.911699 5.188545 4.552430 3.488997 3.927574 5.291401 2.525597 3.352042 3.855394 3.747705 2.916758 3.650674 0.961568 0.000000 4.299491 3.700682 5.170169 2.388510 4.189089 3.795092 3.342857 3.634590 4.267334 2.461957 1.830415 2.487819 2.802452 2.286860 2.394789 0.979621 1.561989 0.000000 4.556233 4.399290 5.383163 1.648836 2.647781 3.088314 4.441645 4.661901 3.136026 4.272832 2.638098 3.129203 4.467305 4.731423 3.736705 4.357732 5.005720 3.625226 0.000000 3.832632 3.854353 4.660203 2.192705 1.654991 2.182589 3.732978 3.903494 2.218854 3.748422 3.071923 3.764293 4.278304 4.534453 3.725913 4.249152 4.977726 3.696964 0.997074 0.000000 5.094992 4.988143 5.836279 2.362091 3.119522 3.746173 5.273005 5.432078 3.576024 5.180112 3.344223 3.678456 5.133002 5.512439 4.382384 5.295621 5.949457 4.537402 0.960520 1.574383 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:2.1059,.002,-1.2664;1.3744,-.624,-1.4837;2.776,-.1029,-1.9476;-2.1418,.5576,-.2534;.9181,2.1153,.2409;1.1432,1.5269,.9899;1.7127,-.1626,1.6398;2.156,-.3358,.7957;1.3399,1.6518,-.5025;.9524,-.7685,1.6464;-2.2627,-.4275,-.3435;-3.1956,-.578,-.5214;.0132,-1.705,-1.4988;.0583,-2.2029,-.6691;-.8223,-1.2153,-1.402;-.5954,-1.8652,1.3242;-.959,-2.3668,2.0596;-1.3315,-1.3498,.9342;-1.7185,2.1311,-.0016;-.7278,2.1982,.0886;-2.0097,2.9039,-.4921; 1.1537877 1.0947844 0.8545710 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= 4.93D-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 -1.36291072e+00 -3.18349297e-01 -5.64744698e-01 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 -0.003048255 0.004707570 -0.000517908 0.002835287 -0.001792737 -0.000474107 -0.001100089 -0.003418992 0.001599213 0.000995134 0.000801414 0.000387365 -0.000525142 0.001231942 0.001251079 -0.001818919 0.000977533 -0.002447073 -0.001498996 0.003077692 0.001468252 -0.000794666 -0.004041752 0.000730228 -0.000213669 -0.002925177 0.000075855 0.002396840 -0.000495299 -0.001928722 -0.001897487 -0.002870584 -0.002125509 0.003177756 0.001011832 0.000112079 -0.001533245 -0.001305278 0.002068440 0.000009803 0.000569644 -0.004297186 0.002110504 0.002740311 0.000608579 -0.003237485 -0.003113112 0.000958096 0.001107651 0.001959979 -0.003032973 0.002880989 0.000794010 0.001897456 0.000181861 0.001075633 -0.000962639 -0.000542214 0.000230177 0.001048439 0.000514344 0.000785195 0.003581034 0.004707570 0.002015221 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -535.321885959839 -535.321887477351 -0.000001517512 -535.321887486163 -0.000000008812 -535.321887492111 -0.000000005948 -535.321887493045 -0.000000000934 -535.321887493054 -0.000000000009 -535.321887493 6 5.336087236979e+02 -2.044635293975e+03 5.865919515230e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495684 LenY= 11324435218 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) PT4104.800S Mon Apr 24 10:39:42 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 -0.748570 0.416247 0.294570 0.452579 -0.677637 0.349425 -0.628185 0.274692 0.351960 0.390864 -0.787032 0.298186 -0.584651 0.270250 0.346206 -0.707210 0.289792 0.393096 -0.718186 0.454314 0.269288 -0.00000 -19.14728 -19.14716 -19.13154 -19.12971 -19.12615 -19.11005 -19.10512 -1.04342 -1.03116 -1.02615 -1.01731 -1.01087 -0.99976 -0.98946 -0.56751 -0.56047 -0.54742 -0.53960 -0.53464 -0.51866 -0.51267 -0.44592 -0.43752 -0.42560 -0.39853 -0.39401 -0.38302 -0.36171 -0.34692 -0.34119 -0.32951 -0.32635 -0.32510 -0.31101 -0.29797 -0.00838 0.02562 0.02856 0.04702 0.07427 0.08246 0.09419 0.10789 0.11145 0.12843 0.13210 0.14001 0.14701 0.15371 0.16287 0.16866 0.17583 0.18505 0.19125 0.19612 0.20930 0.21647 0.22615 0.23775 0.23955 0.24221 0.24911 0.25150 0.25619 0.26013 0.27089 0.27694 0.28362 0.29069 0.30534 0.31622 0.34421 0.36352 0.40845 0.41589 0.45319 0.46577 0.49494 0.51043 0.51863 0.52641 0.53109 0.54654 0.56428 0.57370 0.58202 0.59124 0.60060 0.62056 0.63306 0.65143 0.90899 0.92399 0.94756 0.95153 0.95636 0.96670 0.97546 0.98633 1.00855 1.01533 1.01761 1.03013 1.03784 1.04092 1.05229 1.06103 1.07302 1.07876 1.08932 1.09941 1.12421 1.19618 1.23136 1.24603 1.26724 1.28434 1.29793 1.31131 1.31577 1.31884 1.33382 1.34107 1.36000 1.40149 1.40359 1.42379 1.44765 1.46261 1.47837 1.49711 1.53526 1.55279 1.57377 1.59889 1.61879 1.63167 1.66702 1.67367 1.68936 1.71890 1.72890 1.75542 1.79217 1.80199 1.82428 1.85850 2.01237 2.01819 2.02659 2.03235 2.08193 2.11519 2.18368 2.21033 2.22846 2.27797 2.30255 2.32053 2.34779 2.38043 2.45062 2.46884 2.47883 2.48399 2.58578 2.59181 2.62465 2.64609 2.67898 2.71135 2.74387 2.76954 2.78448 2.85091 3.05540 3.07594 3.08213 3.10235 3.10964 3.11953 3.12632 3.13264 3.13515 3.16178 3.16736 3.17877 3.18506 3.19101 3.28687 3.29799 3.30520 3.31288 3.35194 3.36832 3.40009 3.66871 3.67059 3.68274 3.70480 3.72658 3.73575 3.77248 3.88991 3.89443 3.89853 3.90124 3.91835 3.93008 3.93956 4.94941 4.97447 4.97671 4.98912 5.00745 5.01943 5.05398 5.36009 5.36862 5.41306 5.41943 5.43496 5.45306 5.46660 5.63045 5.63680 5.64250 5.65122 5.66074 5.68102 5.70630 49.86038 49.88318 49.90415 49.90568 49.91428 49.92058 49.94149 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 -0.765156 0.417171 0.304605 0.436986 -0.657521 0.339081 -0.644148 0.306649 0.340049 0.379956 -0.758117 0.299424 -0.589919 0.289796 0.332795 -0.704051 0.304842 0.368283 -0.724265 0.445319 0.278222 -0.00000 -1.32002531e+00 -6.34982006e-01 -6.75871131e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.3552 -1.6140 -1.7179 4.1004 -36.6434 -46.3565 -47.8782 -1.0307 -6.6615 -9.3930 6.9826 -2.7305 -4.2522 -1.0307 -6.6615 -9.3930 -26.7164 -3.0526 -1.6790 -22.2102 -8.3062 -31.3432 -5.6588 -2.9125 6.3366 11.7608 -567.8089 -648.9934 -390.0274 10.2261 -36.9798 -52.8177 -78.0891 -63.7914 -44.6917 -213.8500 -169.7232 -167.0259 -14.3175 1.6468 14.5378 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -535.3218875 8.08E-9 1.557E-5 -2.0354046,-1.8832857,3.9186904,8.7565556,-1.472986,-2.0120566 C01 [X(H14O7)] 1.6068572 -0.1430801 0.0029754 -0.000012905 -0.000008545 0.000010950 -0.000002988 0.000009415 0.000007375 0.000006097 -0.000014538 -0.000007409 0.000017050 -0.000004851 -0.000004980 0.000031923 0.000044172 0.000026108 -0.000015819 -0.000047133 0.000010014 -0.000010137 0.000013916 -0.000012258 0.000004677 -0.000007341 -0.000007349 -0.000033562 0.000008690 -0.000024215 0.000004807 -0.000005131 0.000012808 -0.000017181 -0.000001368 0.000031196 0.000008455 0.000002086 -0.000024481 0.000011607 -0.000006704 -0.000003357 -0.000002400 -0.000000712 -0.000000508 -0.000003020 0.000006838 -0.000009763 0.000002953 -0.000011456 -0.000014637 0.000012562 0.000000226 -0.000006780 0.000000086 0.000013726 0.000014653 -0.000010604 -0.000006624 -0.000030467 0.000010080 0.000017804 0.000016611 -0.000001678 -0.000002469 0.000016489 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:-1.3719,-1.9485,.6111;-.4408,-2.0504,.3002;-1.6724,-2.8193,.8858;1.7478,1.1532,.7705;-1.6257,.7599,1.4767;-1.8795,.8942,.541;-2.0076,.2441,-1.2371;-2.0299,-.6646,-.9014;-1.5628,-.2093,1.5227;-1.1382,.3266,-1.6645;2.232,.6628,.0507;3.1558,.9232,.1096;1.124,-1.9203,-.4458;.9654,-1.5945,-1.3441;1.6398,-1.196,-.0502;.7027,.3216,-2.2239;.9327,.7803,-3.0371;1.2968,.6611,-1.5228;.7368,1.8996,1.8379;-.1764,1.5066,1.7608;.8908,2.0738,2.7699; Gaussian 16 GINC-GARGANTA LAMSABHI Optimization 7H2O-solo/ CONF79 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:-1.3719,-1.9485,.6111;-.4408,-2.0504,.3002;-1.6724,-2.8193,.8858;1.7478,1.1532,.7705;-1.6257,.7599,1.4767;-1.8795,.8942,.541;-2.0076,.2441,-1.2371;-2.0299,-.6646,-.9014;-1.5628,-.2093,1.5227;-1.1382,.3266,-1.6645;2.232,.6628,.0507;3.1558,.9232,.1096;1.124,-1.9203,-.4458;.9654,-1.5945,-1.3441;1.6398,-1.196,-.0502;.7027,.3216,-2.2239;.9327,.7803,-3.0371;1.2968,.6611,-1.5228;.7368,1.8996,1.8379;-.1764,1.5066,1.7608;.8908,2.0738,2.7699; Optimization 7H2O-solo/ CONF79 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/CONF79/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 R22 1 1 1 2 4 4 5 5 5 6 7 7 10 11 11 11 13 13 16 16 19 19 2 3 9 13 11 19 6 9 20 7 8 10 16 12 15 18 14 15 17 18 20 21 0.987 0.9613 1.9729 1.7383 0.9965 1.6488 0.9788 0.9724 1.655 1.8976 0.969 0.9723 1.9241 0.9616 1.9534 1.8304 0.9686 0.9733 0.9616 0.9796 0.9971 0.9605 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 6 6 9 5 6 6 8 1 4 4 4 12 12 15 2 2 14 11 10 10 17 11 4 4 20 1 1 1 5 5 5 6 7 7 7 9 11 11 11 11 11 11 13 13 13 15 16 16 16 18 19 19 19 3 9 9 9 20 20 7 8 10 10 5 12 15 18 15 18 18 14 15 15 13 17 18 18 16 20 21 21 106.9382 109.14 129.5171 101.4617 109.2247 112.6372 150.0395 89.8956 108.8135 104.6159 149.6685 106.8119 110.9922 111.9131 123.5089 122.939 78.455 106.0078 111.0022 102.3204 152.8525 118.2591 111.792 107.1504 157.7204 109.4552 127.7278 107.0599 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A29 A30 A31 A32 A33 A34 A35 A36 1 11 7 5 1 11 7 5 2 4 10 20 2 4 10 20 13 19 16 19 13 19 16 19 7 1 1 13 7 1 1 13 -1 -1 -1 -1 -2 -2 -2 -2 167.6939 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 173.0785 170.0542 173.8396 178.4174 185.3899 183.7231 177.2798 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 3 3 9 9 2 3 6 6 9 9 6 6 8 8 12 12 15 15 18 18 9 20 6 20 5 5 4 12 18 4 12 15 2 14 10 17 1 1 1 1 1 1 5 5 5 5 7 7 7 7 11 11 11 11 11 11 5 5 5 5 6 6 11 11 11 11 11 11 13 13 16 16 13 13 13 13 9 9 19 19 19 19 16 16 16 16 19 19 19 19 19 19 6 6 9 9 7 7 15 15 15 18 18 18 15 15 18 18 14 15 14 15 5 5 4 21 4 21 17 18 17 18 20 21 20 21 20 21 7 7 1 1 8 10 13 13 13 16 16 16 11 11 11 11 118.905 -132.9948 -93.6763 14.4239 73.7111 -152.9724 -58.6883 159.9038 51.6989 -89.709 -125.8535 0.1409 141.7997 -92.2059 -174.7235 -43.7772 -35.394 95.5522 47.6925 178.6387 -18.2064 100.9126 19.2391 -97.413 25.0862 -80.3378 101.3017 -129.9721 -7.9431 -97.7665 133.0287 10.4098 -90.4028 22.3158 72.711 -156.2168 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00043 0.00068 0.00094 0.00136 0.00143 0.00176 0.00204 0.00281 0.00311 0.00337 0.00397 0.00543 0.00689 0.00722 0.00857 0.00879 0.00987 0.01141 0.01235 0.01456 0.01555 0.01575 0.01640 0.01722 0.01908 0.02055 0.02104 0.02232 0.02342 0.02608 0.02675 0.02991 0.03163 0.03731 0.04407 0.05834 0.06052 0.06875 0.07279 0.08064 0.08509 0.10458 0.18170 0.40865 0.41541 0.43939 0.45931 0.47865 0.48401 0.49426 0.50043 0.50620 0.51171 0.54150 0.54182 0.54281 0.54505 Angle between quadratic step and forces= 65.41 degrees. 1 2 3 0.00110056 0.00000210 0.00000000 0.00000279 0.00000055 0.00000055 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 1.86510 1.81654 3.72816 3.28495 1.88317 3.11585 1.84958 1.83753 3.12748 3.58590 1.83113 1.83736 3.63599 1.81717 3.69141 3.45898 1.83048 1.83925 1.81710 1.85122 1.88420 1.81512 1.86642 1.90485 2.26050 1.77084 1.90633 1.96589 2.61868 1.56897 1.89915 1.82589 2.61221 1.86422 1.93718 1.95325 2.15564 2.14569 1.36930 1.85018 1.93735 1.78583 2.66778 2.06401 1.95114 1.87013 2.75274 1.91035 2.22927 1.86855 2.92681 3.02079 2.96801 3.03407 3.11397 3.23566 3.20657 3.09412 2.07528 -2.32120 -1.63496 0.25174 1.28650 -2.66987 -1.02430 2.79085 0.90232 -1.56572 -2.19656 0.00246 2.47487 -1.60930 -3.04950 -0.76406 -0.61774 1.66770 0.83239 3.11783 -0.31776 1.76126 0.33579 -1.70018 0.43784 -1.40216 1.76805 -2.26844 -0.13863 -1.70635 2.32179 0.18169 -1.57783 0.38948 1.26905 -2.72650 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00002 -0.00000 -0.00001 0.00002 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00002 0.00320 0.00091 -0.00005 0.00026 0.00003 -0.00007 0.00082 -0.00052 0.00002 0.00000 0.00043 0.00001 -0.00030 -0.00027 -0.00001 -0.00001 0.00001 0.00005 -0.00012 0.00004 -0.00030 -0.00076 0.00190 -0.00030 0.00057 0.00082 0.00130 0.00029 0.00034 0.00003 -0.00173 0.00026 0.00007 0.00067 0.00106 -0.00188 -0.00021 0.00016 0.00028 -0.00004 0.00049 0.00127 -0.00117 0.00000 0.00026 0.00023 -0.00077 -0.00022 0.00056 -0.00057 0.00015 0.00003 0.00124 0.00026 -0.00014 0.00021 -0.00247 -0.00218 -0.00061 -0.00032 -0.00369 -0.00296 0.00196 0.00314 0.00236 0.00354 -0.00018 -0.00024 -0.00060 -0.00066 -0.00263 -0.00375 -0.00070 -0.00182 -0.00088 -0.00200 -0.00275 -0.00172 0.00330 0.00244 0.00097 0.00080 -0.00015 0.00144 -0.00079 -0.00267 -0.00190 -0.00272 0.00073 0.00102 0.00237 0.00315 -0.00005 0.00002 0.00320 0.00091 -0.00005 0.00025 0.00003 -0.00007 0.00082 -0.00052 0.00002 0.00000 0.00043 0.00001 -0.00031 -0.00027 -0.00001 -0.00001 0.00001 0.00005 -0.00012 0.00004 -0.00030 -0.00076 0.00190 -0.00030 0.00057 0.00083 0.00130 0.00029 0.00034 0.00003 -0.00173 0.00026 0.00007 0.00067 0.00106 -0.00188 -0.00021 0.00016 0.00028 -0.00004 0.00049 0.00127 -0.00117 0.00000 0.00026 0.00023 -0.00077 -0.00022 0.00056 -0.00057 0.00015 0.00003 0.00124 0.00026 -0.00014 0.00020 -0.00247 -0.00218 -0.00061 -0.00032 -0.00369 -0.00295 0.00196 0.00314 0.00236 0.00354 -0.00018 -0.00024 -0.00060 -0.00066 -0.00263 -0.00375 -0.00070 -0.00182 -0.00088 -0.00200 -0.00275 -0.00172 0.00330 0.00244 0.00097 0.00080 -0.00015 0.00144 -0.00079 -0.00267 -0.00190 -0.00272 0.00074 0.00102 0.00237 0.00315 1.86505 1.81656 3.73135 3.28586 1.88312 3.11610 1.84961 1.83746 3.12830 3.58538 1.83115 1.83737 3.63642 1.81718 3.69110 3.45872 1.83047 1.83924 1.81711 1.85126 1.88408 1.81516 1.86613 1.90409 2.26240 1.77054 1.90690 1.96672 2.61998 1.56927 1.89950 1.82592 2.61048 1.86448 1.93725 1.95393 2.15670 2.14381 1.36908 1.85035 1.93763 1.78579 2.66827 2.06528 1.94997 1.87013 2.75300 1.91058 2.22850 1.86833 2.92738 3.02022 2.96816 3.03411 3.11521 3.23593 3.20644 3.09432 2.07281 -2.32338 -1.63557 0.25142 1.28281 -2.67283 -1.02234 2.79399 0.90468 -1.56218 -2.19674 0.00222 2.47427 -1.60995 -3.05213 -0.76781 -0.61844 1.66588 0.83151 3.11583 -0.32052 1.75954 0.33908 -1.69774 0.43881 -1.40136 1.76790 -2.26700 -0.13943 -1.70902 2.31988 0.17896 -1.57709 0.39050 1.27142 -2.72335 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000008 0.003936 0.001100 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.285916e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 245 A 238 A 238 364 245 35 35 389.1305297322 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) -0.0177984710 0.000000 0.986969 0.000000 0.961272 1.565556 0.000000 4.402058 3.908183 5.243214 0.000000 2.854683 3.269024 3.627971 3.469010 0.000000 2.888451 3.286127 3.735162 3.643744 0.978755 0.000000 2.937246 3.175433 3.742108 4.354306 2.788710 1.897576 0.000000 2.090187 2.426863 2.822132 4.513328 2.801471 2.129094 0.968995 0.000000 1.972855 2.478532 2.688802 3.658120 0.972376 1.510534 2.831995 2.510363 0.000000 3.226278 3.161768 4.084817 3.865432 3.208269 2.395020 0.972291 1.536157 3.259743 0.000000 4.485629 3.816724 5.297781 0.996532 4.114002 4.147056 4.450585 4.564155 4.162631 3.796435 0.000000 5.384985 4.670537 6.157925 1.572287 4.975789 5.053784 5.379148 5.516688 5.054107 4.684182 0.961606 0.000000 2.710568 1.738321 3.225026 3.363743 4.294254 4.232716 3.888169 3.425056 3.744454 3.413409 2.854233 3.538696 0.000000 3.067716 2.211046 3.664704 3.554373 4.496040 4.223807 3.497244 3.167338 4.065565 2.866770 2.940270 3.640074 0.968648 0.000000 3.174005 2.276358 3.805551 2.490704 4.101351 4.135689 4.097137 3.804410 3.701921 3.555513 1.953407 2.610460 0.973288 1.512582 0.000000 4.182680 3.647658 5.017637 3.278749 4.394188 3.826330 2.885467 3.191980 4.410412 1.924084 2.761986 3.438662 2.892317 2.124775 2.811787 0.000000 5.105603 4.586661 5.927303 3.911699 5.188545 4.552430 3.488997 3.927574 5.291401 2.525597 3.352042 3.855394 3.747705 2.916758 3.650674 0.961568 0.000000 4.299491 3.700682 5.170169 2.388510 4.189089 3.795092 3.342857 3.634590 4.267334 2.461957 1.830415 2.487819 2.802452 2.286860 2.394789 0.979621 1.561989 0.000000 4.556233 4.399290 5.383163 1.648836 2.647781 3.088314 4.441645 4.661901 3.136026 4.272832 2.638098 3.129203 4.467305 4.731423 3.736705 4.357732 5.005720 3.625226 0.000000 3.832632 3.854353 4.660203 2.192705 1.654991 2.182589 3.732978 3.903494 2.218854 3.748422 3.071923 3.764293 4.278304 4.534453 3.725913 4.249152 4.977726 3.696964 0.997074 0.000000 5.094992 4.988143 5.836279 2.362091 3.119522 3.746173 5.273005 5.432078 3.576024 5.180112 3.344223 3.678456 5.133002 5.512439 4.382384 5.295621 5.949457 4.537402 0.960520 1.574383 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:2.1059,.002,-1.2664;1.3744,-.624,-1.4837;2.776,-.1029,-1.9476;-2.1418,.5576,-.2534;.9181,2.1153,.2409;1.1432,1.5269,.9899;1.7127,-.1626,1.6398;2.156,-.3358,.7957;1.3399,1.6518,-.5025;.9524,-.7685,1.6464;-2.2627,-.4275,-.3435;-3.1956,-.578,-.5214;.0132,-1.705,-1.4988;.0583,-2.2029,-.6691;-.8223,-1.2153,-1.402;-.5954,-1.8652,1.3242;-.959,-2.3668,2.0596;-1.3315,-1.3498,.9342;-1.7185,2.1311,-.0016;-.7278,2.1982,.0886;-2.0097,2.9039,-.4921; 1.1537877 1.0947844 0.8545710 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= 4.93D-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 -535.321887493052 -535.321887493 1 5.336087221984e+02 -2.044635266536e+03 5.865919255830e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495684 LenY= 11324435218 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. 6406 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=413068063. 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= 3.05D+01 1.41D+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= 1.56D+00 1.78D-01. 63 vectors produced by pass 2 Test12= 1.08D-14 1.52D-09 XBig12= 1.40D-02 1.47D-02. 63 vectors produced by pass 3 Test12= 1.08D-14 1.52D-09 XBig12= 5.74D-05 9.30D-04. 63 vectors produced by pass 4 Test12= 1.08D-14 1.52D-09 XBig12= 9.11D-08 3.25D-05. 37 vectors produced by pass 5 Test12= 1.08D-14 1.52D-09 XBig12= 6.38D-11 7.36D-07. 3 vectors produced by pass 6 Test12= 1.08D-14 1.52D-09 XBig12= 3.53D-14 2.50D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 355 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 61.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 64.398 0.097 62.462 -0.418 -1.604 57.639 74.266 -0.052 71.504 -0.878 -2.619 69.199 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1664.700S Mon Apr 24 10:43:11 2023 -19.14728 -19.14716 -19.13154 -19.12971 -19.12615 -19.11005 -19.10512 -1.04342 -1.03116 -1.02615 -1.01731 -1.01087 -0.99976 -0.98946 -0.56751 -0.56047 -0.54742 -0.53960 -0.53464 -0.51866 -0.51267 -0.44592 -0.43752 -0.42560 -0.39853 -0.39401 -0.38302 -0.36171 -0.34692 -0.34119 -0.32951 -0.32635 -0.32510 -0.31101 -0.29797 -0.00838 0.02562 0.02856 0.04702 0.07427 0.08246 0.09419 0.10789 0.11145 0.12843 0.13210 0.14001 0.14701 0.15371 0.16287 0.16866 0.17583 0.18505 0.19125 0.19612 0.20930 0.21647 0.22615 0.23775 0.23955 0.24221 0.24911 0.25150 0.25619 0.26013 0.27089 0.27694 0.28362 0.29069 0.30534 0.31622 0.34421 0.36352 0.40845 0.41589 0.45319 0.46577 0.49494 0.51043 0.51863 0.52641 0.53109 0.54654 0.56428 0.57370 0.58202 0.59124 0.60060 0.62056 0.63306 0.65143 0.90899 0.92399 0.94756 0.95153 0.95636 0.96670 0.97546 0.98633 1.00855 1.01533 1.01761 1.03013 1.03784 1.04092 1.05229 1.06103 1.07302 1.07876 1.08932 1.09941 1.12421 1.19618 1.23136 1.24603 1.26724 1.28434 1.29793 1.31131 1.31577 1.31884 1.33382 1.34107 1.36000 1.40149 1.40359 1.42379 1.44765 1.46261 1.47837 1.49711 1.53526 1.55279 1.57377 1.59889 1.61879 1.63167 1.66702 1.67367 1.68936 1.71890 1.72890 1.75542 1.79217 1.80199 1.82428 1.85850 2.01237 2.01819 2.02659 2.03235 2.08193 2.11519 2.18368 2.21033 2.22846 2.27797 2.30255 2.32053 2.34779 2.38043 2.45062 2.46884 2.47883 2.48399 2.58578 2.59181 2.62465 2.64609 2.67898 2.71135 2.74387 2.76954 2.78448 2.85091 3.05540 3.07594 3.08213 3.10235 3.10964 3.11953 3.12632 3.13264 3.13515 3.16178 3.16736 3.17877 3.18506 3.19101 3.28687 3.29799 3.30520 3.31288 3.35194 3.36832 3.40009 3.66871 3.67059 3.68274 3.70480 3.72658 3.73575 3.77248 3.88991 3.89443 3.89853 3.90124 3.91835 3.93008 3.93956 4.94941 4.97447 4.97671 4.98912 5.00745 5.01943 5.05398 5.36009 5.36862 5.41306 5.41943 5.43496 5.45306 5.46660 5.63045 5.63680 5.64250 5.65122 5.66074 5.68102 5.70630 49.86038 49.88318 49.90415 49.90568 49.91428 49.92058 49.94149 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 -0.765156 0.417171 0.304605 0.436986 -0.657521 0.339081 -0.644148 0.306649 0.340049 0.379956 -0.758117 0.299424 -0.589919 0.289796 0.332795 -0.704051 0.304842 0.368283 -0.724265 0.445319 0.278222 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 -0.043380 0.021609 0.042457 -0.021708 0.032672 -0.030926 -0.000724 -0.00000 -1.32002547e+00 -6.34981957e-01 -6.75870941e-01 6.43979059e+01 9.71314461e-02 6.24620684e+01 -4.18054266e-01 -1.60435631e+00 5.76391217e+01 -0.0003 0.0001 0.0011 0.9149 2.8805 5.5195 51.5353 62.2364 67.7776 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 51.5352 62.2355 67.7774 74.1448 74.8191 117.6611 123.7367 145.5770 183.4267 190.3672 202.7314 221.0388 236.4248 246.1286 272.8268 303.6900 304.1092 311.0694 341.7147 395.5619 408.4851 449.8789 476.6858 496.2232 521.9179 532.0871 571.7959 621.2570 668.8279 673.9003 730.7361 782.0763 869.4155 922.0794 940.1627 1007.3246 1631.9181 1647.9128 1664.0634 1681.6178 1697.2563 1718.5359 1737.0976 3141.9753 3255.5213 3381.6921 3527.1128 3569.8500 3668.8007 3673.0503 3695.2587 3759.2364 3773.8883 3881.4172 3885.9911 3886.5385 3894.4708 4.4861 5.6159 6.7267 6.7707 6.0767 4.6620 4.3192 4.7036 5.0252 5.5941 1.3131 4.4577 4.3646 1.2882 4.2672 1.9711 1.5917 1.3433 5.1305 1.0675 1.0495 1.0461 1.0446 1.0461 1.0698 1.0431 1.0650 1.0634 1.0569 1.0798 1.0573 1.0779 1.0657 1.0544 1.0403 1.0473 1.0776 1.0728 1.0750 1.0772 1.0694 1.0717 1.0683 1.0694 1.0653 1.0643 1.0616 1.0613 1.0505 1.0556 1.0673 1.0756 1.0717 1.0661 1.0687 1.0672 1.0663 0.0070 0.0128 0.0182 0.0219 0.0200 0.0380 0.0390 0.0587 0.0996 0.1194 0.0318 0.1283 0.1437 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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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -535.3218875 1.844E-9 1.557E-5 0.1762678 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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:-1.3719,-1.9485,.6111;-.4408,-2.0504,.3002;-1.6724,-2.8193,.8858;1.7478,1.1532,.7705;-1.6257,.7599,1.4767;-1.8795,.8942,.541;-2.0076,.2441,-1.2371;-2.0299,-.6646,-.9014;-1.5628,-.2093,1.5227;-1.1382,.3266,-1.6645;2.232,.6628,.0507;3.1558,.9232,.1096;1.124,-1.9203,-.4458;.9654,-1.5945,-1.3441;1.6398,-1.196,-.0502;.7027,.3216,-2.2239;.9327,.7803,-3.0371;1.2968,.6611,-1.5228;.7368,1.8996,1.8379;-.1764,1.5066,1.7608;.8908,2.0738,2.7699; 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=readoutput=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:-1.3719,-1.9485,.6111;-.4408,-2.0504,.3002;-1.6724,-2.8193,.8858;1.7478,1.1532,.7705;-1.6257,.7599,1.4767;-1.8795,.8942,.541;-2.0076,.2441,-1.2371;-2.0299,-.6646,-.9014;-1.5628,-.2093,1.5227;-1.1382,.3266,-1.6645;2.232,.6628,.0507;3.1558,.9232,.1096;1.124,-1.9203,-.4458;.9654,-1.5945,-1.3441;1.6398,-1.196,-.0502;.7027,.3216,-2.2239;.9327,.7803,-3.0371;1.2968,.6611,-1.5228;.7368,1.8996,1.8379;-.1764,1.5066,1.7608;.8908,2.0738,2.7699; 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/ CONF79 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 35 389.1305297322 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) -0.0177984710 0.000000 0.986969 0.000000 0.961272 1.565556 0.000000 4.402058 3.908183 5.243214 0.000000 2.854683 3.269024 3.627971 3.469010 0.000000 2.888451 3.286127 3.735162 3.643744 0.978755 0.000000 2.937246 3.175433 3.742108 4.354306 2.788710 1.897576 0.000000 2.090187 2.426863 2.822132 4.513328 2.801471 2.129094 0.968995 0.000000 1.972855 2.478532 2.688802 3.658120 0.972376 1.510534 2.831995 2.510363 0.000000 3.226278 3.161768 4.084817 3.865432 3.208269 2.395020 0.972291 1.536157 3.259743 0.000000 4.485629 3.816724 5.297781 0.996532 4.114002 4.147056 4.450585 4.564155 4.162631 3.796435 0.000000 5.384985 4.670537 6.157925 1.572287 4.975789 5.053784 5.379148 5.516688 5.054107 4.684182 0.961606 0.000000 2.710568 1.738321 3.225026 3.363743 4.294254 4.232716 3.888169 3.425056 3.744454 3.413409 2.854233 3.538696 0.000000 3.067716 2.211046 3.664704 3.554373 4.496040 4.223807 3.497244 3.167338 4.065565 2.866770 2.940270 3.640074 0.968648 0.000000 3.174005 2.276358 3.805551 2.490704 4.101351 4.135689 4.097137 3.804410 3.701921 3.555513 1.953407 2.610460 0.973288 1.512582 0.000000 4.182680 3.647658 5.017637 3.278749 4.394188 3.826330 2.885467 3.191980 4.410412 1.924084 2.761986 3.438662 2.892317 2.124775 2.811787 0.000000 5.105603 4.586661 5.927303 3.911699 5.188545 4.552430 3.488997 3.927574 5.291401 2.525597 3.352042 3.855394 3.747705 2.916758 3.650674 0.961568 0.000000 4.299491 3.700682 5.170169 2.388510 4.189089 3.795092 3.342857 3.634590 4.267334 2.461957 1.830415 2.487819 2.802452 2.286860 2.394789 0.979621 1.561989 0.000000 4.556233 4.399290 5.383163 1.648836 2.647781 3.088314 4.441645 4.661901 3.136026 4.272832 2.638098 3.129203 4.467305 4.731423 3.736705 4.357732 5.005720 3.625226 0.000000 3.832632 3.854353 4.660203 2.192705 1.654991 2.182589 3.732978 3.903494 2.218854 3.748422 3.071923 3.764293 4.278304 4.534453 3.725913 4.249152 4.977726 3.696964 0.997074 0.000000 5.094992 4.988143 5.836279 2.362091 3.119522 3.746173 5.273005 5.432078 3.576024 5.180112 3.344223 3.678456 5.133002 5.512439 4.382384 5.295621 5.949457 4.537402 0.960520 1.574383 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:2.1059,.002,-1.2664;1.3744,-.624,-1.4837;2.776,-.1029,-1.9476;-2.1418,.5576,-.2534;.9181,2.1153,.2409;1.1432,1.5269,.9899;1.7127,-.1626,1.6398;2.156,-.3358,.7957;1.3399,1.6518,-.5025;.9524,-.7685,1.6464;-2.2627,-.4275,-.3435;-3.1956,-.578,-.5214;.0132,-1.705,-1.4988;.0583,-2.2029,-.6691;-.8223,-1.2153,-1.402;-.5954,-1.8652,1.3242;-.959,-2.3668,2.0596;-1.3315,-1.3498,.9342;-1.7185,2.1311,-.0016;-.7278,2.1982,.0886;-2.0097,2.9039,-.4921; 1.1537877 1.0947844 0.8545710 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= 4.93D-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 -535.321887493053 -535.321887493 1 5.336087245356e+02 -2.044635267282e+03 5.865919239917e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495684 LenY= 11324435218 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. PT24.600S Mon Apr 24 10:43:14 2023 -19.14728 -19.14716 -19.13154 -19.12971 -19.12615 -19.11005 -19.10512 -1.04342 -1.03116 -1.02615 -1.01731 -1.01087 -0.99976 -0.98946 -0.56751 -0.56047 -0.54742 -0.53960 -0.53464 -0.51866 -0.51267 -0.44592 -0.43752 -0.42560 -0.39853 -0.39401 -0.38302 -0.36171 -0.34692 -0.34119 -0.32951 -0.32635 -0.32510 -0.31101 -0.29797 -0.00838 0.02562 0.02856 0.04702 0.07427 0.08246 0.09419 0.10789 0.11145 0.12843 0.13210 0.14001 0.14701 0.15371 0.16287 0.16866 0.17583 0.18505 0.19125 0.19612 0.20930 0.21647 0.22615 0.23775 0.23955 0.24221 0.24911 0.25150 0.25619 0.26013 0.27089 0.27694 0.28362 0.29069 0.30534 0.31622 0.34421 0.36352 0.40845 0.41589 0.45319 0.46577 0.49494 0.51043 0.51863 0.52641 0.53109 0.54654 0.56428 0.57370 0.58202 0.59124 0.60060 0.62056 0.63306 0.65143 0.90899 0.92399 0.94756 0.95153 0.95636 0.96670 0.97546 0.98633 1.00855 1.01533 1.01761 1.03013 1.03784 1.04092 1.05229 1.06103 1.07302 1.07876 1.08932 1.09941 1.12421 1.19618 1.23136 1.24603 1.26724 1.28434 1.29793 1.31131 1.31577 1.31884 1.33382 1.34107 1.36000 1.40149 1.40359 1.42379 1.44765 1.46261 1.47837 1.49711 1.53526 1.55279 1.57377 1.59889 1.61879 1.63167 1.66702 1.67367 1.68936 1.71890 1.72890 1.75542 1.79217 1.80199 1.82428 1.85850 2.01237 2.01819 2.02659 2.03235 2.08193 2.11519 2.18368 2.21033 2.22846 2.27797 2.30255 2.32053 2.34779 2.38043 2.45062 2.46884 2.47883 2.48399 2.58578 2.59181 2.62465 2.64609 2.67898 2.71135 2.74387 2.76954 2.78448 2.85091 3.05540 3.07594 3.08213 3.10235 3.10964 3.11953 3.12632 3.13264 3.13515 3.16178 3.16736 3.17877 3.18506 3.19101 3.28687 3.29799 3.30520 3.31288 3.35194 3.36832 3.40009 3.66871 3.67059 3.68274 3.70480 3.72658 3.73575 3.77248 3.88991 3.89443 3.89853 3.90124 3.91835 3.93008 3.93956 4.94941 4.97447 4.97671 4.98912 5.00745 5.01943 5.05398 5.36009 5.36862 5.41306 5.41943 5.43496 5.45306 5.46660 5.63045 5.63680 5.64250 5.65122 5.66074 5.68102 5.70630 49.86038 49.88318 49.90415 49.90568 49.91428 49.92058 49.94149 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 -0.765156 0.417171 0.304605 0.436986 -0.657521 0.339081 -0.644148 0.306649 0.340049 0.379956 -0.758117 0.299424 -0.589919 0.289796 0.332795 -0.704051 0.304842 0.368283 -0.724265 0.445319 0.278222 0.00000 -3.3552 -1.6140 -1.7179 4.1004 -36.6434 -46.3565 -47.8782 -1.0307 -6.6615 -9.3930 6.9826 -2.7305 -4.2522 -1.0307 -6.6615 -9.3930 -26.7164 -3.0526 -1.6790 -22.2102 -8.3062 -31.3432 -5.6588 -2.9125 6.3365 11.7608 -567.8089 -648.9934 -390.0274 10.2261 -36.9798 -52.8178 -78.0891 -63.7914 -44.6917 -213.8500 -169.7232 -167.0259 -14.3175 1.6468 14.5377 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GARGANTA LAMSABHI 24-Apr-2023 0 Wavefunction 7H2O-solo/ CONF79 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3218875 RMSD=2.009e-09 Dipole=1.606857,-0.1430801,0.0029755 Quadrupole=-2.0354043,-1.8832859,3.9186902,8.7565547,-1.4729867,-2.0120564 PG=C01 [X(H14O7)] 0 -1.3719217658 -1.9484820305 0.6110950361 0 -0.4407570579 -2.0504391079 0.3002159828 0 -1.6724075777 -2.8192899432 0.8857684976 0 1.7477790301 1.1531569805 0.7705115493 0 -1.625739809 0.7599198436 1.4767443146 0 -1.8794974654 0.8941594368 0.5410369784 0 -2.0076251134 0.2441046839 -1.2371096058 0 -2.029853696 -0.6646120293 -0.901414992 0 -1.5627583907 -0.2093246587 1.5227256548 0 -1.1382145666 0.3265672235 -1.6645154127 0 2.2319588286 0.6628040966 0.0506501728 0 3.1557515887 0.9232282274 0.109578432 0 1.1239639468 -1.920327971 -0.4457583489 0 0.9653592649 -1.594545309 -1.3440845639 0 1.6398395474 -1.1959650631 -0.0502087316 0 0.702748352 0.321596044 -2.2239182745 0 0.9327031282 0.7803331077 -3.0371176484 0 1.2967909755 0.6610983327 -1.5228415669 0 0.7367752224 1.8995721929 1.8379360248 0 -0.1763551319 1.506631851 1.760822983 0 0.8907955995 2.0737922102 2.7698823366 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:-1.3719,-1.9485,.6111;-.4408,-2.0504,.3002;-1.6724,-2.8193,.8858;1.7478,1.1532,.7705;-1.6257,.7599,1.4767;-1.8795,.8942,.541;-2.0076,.2441,-1.2371;-2.0299,-.6646,-.9014;-1.5628,-.2093,1.5227;-1.1382,.3266,-1.6645;2.232,.6628,.0507;3.1558,.9232,.1096;1.124,-1.9203,-.4458;.9654,-1.5945,-1.3441;1.6398,-1.196,-.0502;.7027,.3216,-2.2239;.9327,.7803,-3.0371;1.2968,.6611,-1.5228;.7368,1.8996,1.8379;-.1764,1.5066,1.7608;.8908,2.0738,2.7699; 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/ CONF79 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 35 389.1305297322 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) -0.0177984710 0.000000 0.986969 0.000000 0.961272 1.565556 0.000000 4.402058 3.908183 5.243214 0.000000 2.854683 3.269024 3.627971 3.469010 0.000000 2.888451 3.286127 3.735162 3.643744 0.978755 0.000000 2.937246 3.175433 3.742108 4.354306 2.788710 1.897576 0.000000 2.090187 2.426863 2.822132 4.513328 2.801471 2.129094 0.968995 0.000000 1.972855 2.478532 2.688802 3.658120 0.972376 1.510534 2.831995 2.510363 0.000000 3.226278 3.161768 4.084817 3.865432 3.208269 2.395020 0.972291 1.536157 3.259743 0.000000 4.485629 3.816724 5.297781 0.996532 4.114002 4.147056 4.450585 4.564155 4.162631 3.796435 0.000000 5.384985 4.670537 6.157925 1.572287 4.975789 5.053784 5.379148 5.516688 5.054107 4.684182 0.961606 0.000000 2.710568 1.738321 3.225026 3.363743 4.294254 4.232716 3.888169 3.425056 3.744454 3.413409 2.854233 3.538696 0.000000 3.067716 2.211046 3.664704 3.554373 4.496040 4.223807 3.497244 3.167338 4.065565 2.866770 2.940270 3.640074 0.968648 0.000000 3.174005 2.276358 3.805551 2.490704 4.101351 4.135689 4.097137 3.804410 3.701921 3.555513 1.953407 2.610460 0.973288 1.512582 0.000000 4.182680 3.647658 5.017637 3.278749 4.394188 3.826330 2.885467 3.191980 4.410412 1.924084 2.761986 3.438662 2.892317 2.124775 2.811787 0.000000 5.105603 4.586661 5.927303 3.911699 5.188545 4.552430 3.488997 3.927574 5.291401 2.525597 3.352042 3.855394 3.747705 2.916758 3.650674 0.961568 0.000000 4.299491 3.700682 5.170169 2.388510 4.189089 3.795092 3.342857 3.634590 4.267334 2.461957 1.830415 2.487819 2.802452 2.286860 2.394789 0.979621 1.561989 0.000000 4.556233 4.399290 5.383163 1.648836 2.647781 3.088314 4.441645 4.661901 3.136026 4.272832 2.638098 3.129203 4.467305 4.731423 3.736705 4.357732 5.005720 3.625226 0.000000 3.832632 3.854353 4.660203 2.192705 1.654991 2.182589 3.732978 3.903494 2.218854 3.748422 3.071923 3.764293 4.278304 4.534453 3.725913 4.249152 4.977726 3.696964 0.997074 0.000000 5.094992 4.988143 5.836279 2.362091 3.119522 3.746173 5.273005 5.432078 3.576024 5.180112 3.344223 3.678456 5.133002 5.512439 4.382384 5.295621 5.949457 4.537402 0.960520 1.574383 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:2.1059,.002,-1.2664;1.3744,-.624,-1.4837;2.776,-.1029,-1.9476;-2.1418,.5576,-.2534;.9181,2.1153,.2409;1.1432,1.5269,.9899;1.7127,-.1626,1.6398;2.156,-.3358,.7957;1.3399,1.6518,-.5025;.9524,-.7685,1.6464;-2.2627,-.4275,-.3435;-3.1956,-.578,-.5214;.0132,-1.705,-1.4988;.0583,-2.2029,-.6691;-.8223,-1.2153,-1.402;-.5954,-1.8652,1.3242;-.959,-2.3668,2.0596;-1.3315,-1.3498,.9342;-1.7185,2.1311,-.0016;-.7278,2.1982,.0886;-2.0097,2.9039,-.4921; 1.1537877 1.0947844 0.8545710 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= 4.93D-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 -535.321887493053 -535.321887493 1 5.336087245356e+02 -2.044635267282e+03 5.865919239917e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495684 LenY= 11324435218 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 7.1191 174.16 0.0232 0.000 35 36 0.69351 -535.060264420 2 Singlet-A 7.4723 165.93 0.0298 0.000 34 36 0.68278 3 Singlet-A 7.7176 160.65 0.0460 0.000 33 36 0.66143 33 38 -0.12240 4 Singlet-A 7.7618 159.74 0.0126 0.000 32 36 0.68496 5 Singlet-A 7.8800 157.34 0.0344 0.000 31 36 0.62549 31 37 -0.26247 6 Singlet-A 7.9838 155.30 0.0461 0.000 29 36 -0.12141 30 36 0.61464 30 38 0.19150 31 36 -0.10504 35 37 -0.16645 35 38 -0.12372 7 Singlet-A 8.0400 154.21 0.0077 0.000 30 36 0.17766 35 37 0.64332 35 38 0.15053 8 Singlet-A 8.1411 152.29 0.0916 0.000 29 36 0.64411 29 37 0.13852 30 36 0.13819 9 Singlet-A 8.1890 151.40 0.0009 0.000 35 37 -0.17073 35 38 0.66566 10 Singlet-A 8.3950 147.69 0.0044 0.000 34 37 0.66682 34 38 0.11915 11 Singlet-A 8.4360 146.97 0.0129 0.000 33 36 -0.11880 33 38 -0.19711 33 39 -0.15148 34 38 0.56061 34 39 0.18574 35 39 0.16219 12 Singlet-A 8.5573 144.89 0.0173 0.000 31 36 0.27218 31 37 0.52798 31 38 0.15738 32 37 0.20836 33 37 0.11811 34 37 -0.11674 13 Singlet-A 8.6447 143.42 0.0179 0.000 32 38 -0.14686 33 36 0.14034 33 37 -0.15624 33 38 0.47156 33 39 0.26102 34 38 0.26847 35 39 0.16956 14 Singlet-A 8.7134 142.29 0.0349 0.000 28 36 -0.34781 31 37 -0.14926 32 37 0.38676 32 38 0.10895 33 37 0.20715 35 39 0.34653 15 Singlet-A 8.7438 141.80 0.0303 0.000 31 37 0.21661 32 37 -0.30264 33 37 -0.17235 34 38 -0.22087 35 39 0.49673 16 Singlet-A 8.7855 141.12 0.0109 0.000 28 36 0.53227 32 37 0.34851 34 38 -0.11086 35 39 0.16850 17 Singlet-A 8.8422 140.22 0.0066 0.000 28 36 0.15502 32 37 -0.23926 33 37 0.55857 33 39 0.18210 34 39 -0.16232 18 Singlet-A 8.9114 139.13 0.0047 0.000 28 36 0.12664 31 38 -0.12822 32 38 0.63119 33 38 0.20203 19 Singlet-A 8.9925 137.87 0.0274 0.000 30 38 -0.22599 33 37 0.15049 33 38 0.18639 34 38 -0.12497 34 39 0.57596 20 Singlet-A 9.0196 137.46 0.0108 0.000 30 36 -0.18917 30 38 0.57249 30 39 -0.15288 34 39 0.21040 PT1464.700S Mon Apr 24 10:46:17 2023 -19.14728 -19.14716 -19.13154 -19.12971 -19.12615 -19.11005 -19.10512 -1.04342 -1.03116 -1.02615 -1.01731 -1.01087 -0.99976 -0.98946 -0.56751 -0.56047 -0.54742 -0.53960 -0.53464 -0.51866 -0.51267 -0.44592 -0.43752 -0.42560 -0.39853 -0.39401 -0.38302 -0.36171 -0.34692 -0.34119 -0.32951 -0.32635 -0.32510 -0.31101 -0.29797 -0.00838 0.02562 0.02856 0.04702 0.07427 0.08246 0.09419 0.10789 0.11145 0.12843 0.13210 0.14001 0.14701 0.15371 0.16287 0.16866 0.17583 0.18505 0.19125 0.19612 0.20930 0.21647 0.22615 0.23775 0.23955 0.24221 0.24911 0.25150 0.25619 0.26013 0.27089 0.27694 0.28362 0.29069 0.30534 0.31622 0.34421 0.36352 0.40845 0.41589 0.45319 0.46577 0.49494 0.51043 0.51863 0.52641 0.53109 0.54654 0.56428 0.57370 0.58202 0.59124 0.60060 0.62056 0.63306 0.65143 0.90899 0.92399 0.94756 0.95153 0.95636 0.96670 0.97546 0.98633 1.00855 1.01533 1.01761 1.03013 1.03784 1.04092 1.05229 1.06103 1.07302 1.07876 1.08932 1.09941 1.12421 1.19618 1.23136 1.24603 1.26724 1.28434 1.29793 1.31131 1.31577 1.31884 1.33382 1.34107 1.36000 1.40149 1.40359 1.42379 1.44765 1.46261 1.47837 1.49711 1.53526 1.55279 1.57377 1.59889 1.61879 1.63167 1.66702 1.67367 1.68936 1.71890 1.72890 1.75542 1.79217 1.80199 1.82428 1.85850 2.01237 2.01819 2.02659 2.03235 2.08193 2.11519 2.18368 2.21033 2.22846 2.27797 2.30255 2.32053 2.34779 2.38043 2.45062 2.46884 2.47883 2.48399 2.58578 2.59181 2.62465 2.64609 2.67898 2.71135 2.74387 2.76954 2.78448 2.85091 3.05540 3.07594 3.08213 3.10235 3.10964 3.11953 3.12632 3.13264 3.13515 3.16178 3.16736 3.17877 3.18506 3.19101 3.28687 3.29799 3.30520 3.31288 3.35194 3.36832 3.40009 3.66871 3.67059 3.68274 3.70480 3.72658 3.73575 3.77248 3.88991 3.89443 3.89853 3.90124 3.91835 3.93008 3.93956 4.94941 4.97447 4.97671 4.98912 5.00745 5.01943 5.05398 5.36009 5.36862 5.41306 5.41943 5.43496 5.45306 5.46660 5.63045 5.63680 5.64250 5.65122 5.66074 5.68102 5.70630 49.86038 49.88318 49.90415 49.90568 49.91428 49.92058 49.94149 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 -0.765156 0.417171 0.304605 0.436986 -0.657521 0.339081 -0.644148 0.306649 0.340049 0.379956 -0.758117 0.299424 -0.589919 0.289796 0.332795 -0.704051 0.304842 0.368283 -0.724265 0.445319 0.278222 0.00000 -3.3552 -1.6140 -1.7179 4.1004 -36.6434 -46.3565 -47.8782 -1.0307 -6.6615 -9.3930 6.9826 -2.7305 -4.2522 -1.0307 -6.6615 -9.3930 -26.7164 -3.0526 -1.6790 -22.2102 -8.3062 -31.3432 -5.6588 -2.9125 6.3365 11.7608 -567.8089 -648.9934 -390.0274 10.2261 -36.9798 -52.8178 -78.0891 -63.7914 -44.6917 -213.8500 -169.7232 -167.0259 -14.3175 1.6468 14.5377 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GARGANTA LAMSABHI 24-Apr-2023 0 Electronic spectrum 7H2O-solo/ CONF79gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3218875 RMSD=2.009e-09 PG=C01 [X(H14O7)] 0 -1.3719217658 -1.9484820305 0.6110950361 0 -0.4407570579 -2.0504391079 0.3002159828 0 -1.6724075777 -2.8192899432 0.8857684976 0 1.7477790301 1.1531569805 0.7705115493 0 -1.625739809 0.7599198436 1.4767443146 0 -1.8794974654 0.8941594368 0.5410369784 0 -2.0076251134 0.2441046839 -1.2371096058 0 -2.029853696 -0.6646120293 -0.901414992 0 -1.5627583907 -0.2093246587 1.5227256548 0 -1.1382145666 0.3265672235 -1.6645154127 0 2.2319588286 0.6628040966 0.0506501728 0 3.1557515887 0.9232282274 0.109578432 0 1.1239639468 -1.920327971 -0.4457583489 0 0.9653592649 -1.594545309 -1.3440845639 0 1.6398395474 -1.1959650631 -0.0502087316 0 0.702748352 0.321596044 -2.2239182745 0 0.9327031282 0.7803331077 -3.0371176484 0 1.2967909755 0.6610983327 -1.5228415669 0 0.7367752224 1.8995721929 1.8379360248 0 -0.1763551319 1.506631851 1.760822983 0 0.8907955995 2.0737922102 2.7698823366 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:-1.3719,-1.9485,.6111;-.4408,-2.0504,.3002;-1.6724,-2.8193,.8858;1.7478,1.1532,.7705;-1.6257,.7599,1.4767;-1.8795,.8942,.541;-2.0076,.2441,-1.2371;-2.0299,-.6646,-.9014;-1.5628,-.2093,1.5227;-1.1382,.3266,-1.6645;2.232,.6628,.0507;3.1558,.9232,.1096;1.124,-1.9203,-.4458;.9654,-1.5945,-1.3441;1.6398,-1.196,-.0502;.7027,.3216,-2.2239;.9327,.7803,-3.0371;1.2968,.6611,-1.5228;.7368,1.8996,1.8379;-.1764,1.5066,1.7608;.8908,2.0738,2.7699; 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/ CONF79 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 35 389.1305297322 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) -0.0177984710 0.000000 0.986969 0.000000 0.961272 1.565556 0.000000 4.402058 3.908183 5.243214 0.000000 2.854683 3.269024 3.627971 3.469010 0.000000 2.888451 3.286127 3.735162 3.643744 0.978755 0.000000 2.937246 3.175433 3.742108 4.354306 2.788710 1.897576 0.000000 2.090187 2.426863 2.822132 4.513328 2.801471 2.129094 0.968995 0.000000 1.972855 2.478532 2.688802 3.658120 0.972376 1.510534 2.831995 2.510363 0.000000 3.226278 3.161768 4.084817 3.865432 3.208269 2.395020 0.972291 1.536157 3.259743 0.000000 4.485629 3.816724 5.297781 0.996532 4.114002 4.147056 4.450585 4.564155 4.162631 3.796435 0.000000 5.384985 4.670537 6.157925 1.572287 4.975789 5.053784 5.379148 5.516688 5.054107 4.684182 0.961606 0.000000 2.710568 1.738321 3.225026 3.363743 4.294254 4.232716 3.888169 3.425056 3.744454 3.413409 2.854233 3.538696 0.000000 3.067716 2.211046 3.664704 3.554373 4.496040 4.223807 3.497244 3.167338 4.065565 2.866770 2.940270 3.640074 0.968648 0.000000 3.174005 2.276358 3.805551 2.490704 4.101351 4.135689 4.097137 3.804410 3.701921 3.555513 1.953407 2.610460 0.973288 1.512582 0.000000 4.182680 3.647658 5.017637 3.278749 4.394188 3.826330 2.885467 3.191980 4.410412 1.924084 2.761986 3.438662 2.892317 2.124775 2.811787 0.000000 5.105603 4.586661 5.927303 3.911699 5.188545 4.552430 3.488997 3.927574 5.291401 2.525597 3.352042 3.855394 3.747705 2.916758 3.650674 0.961568 0.000000 4.299491 3.700682 5.170169 2.388510 4.189089 3.795092 3.342857 3.634590 4.267334 2.461957 1.830415 2.487819 2.802452 2.286860 2.394789 0.979621 1.561989 0.000000 4.556233 4.399290 5.383163 1.648836 2.647781 3.088314 4.441645 4.661901 3.136026 4.272832 2.638098 3.129203 4.467305 4.731423 3.736705 4.357732 5.005720 3.625226 0.000000 3.832632 3.854353 4.660203 2.192705 1.654991 2.182589 3.732978 3.903494 2.218854 3.748422 3.071923 3.764293 4.278304 4.534453 3.725913 4.249152 4.977726 3.696964 0.997074 0.000000 5.094992 4.988143 5.836279 2.362091 3.119522 3.746173 5.273005 5.432078 3.576024 5.180112 3.344223 3.678456 5.133002 5.512439 4.382384 5.295621 5.949457 4.537402 0.960520 1.574383 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:2.1059,.002,-1.2664;1.3744,-.624,-1.4837;2.776,-.1029,-1.9476;-2.1418,.5576,-.2534;.9181,2.1153,.2409;1.1432,1.5269,.9899;1.7127,-.1626,1.6398;2.156,-.3358,.7957;1.3399,1.6518,-.5025;.9524,-.7685,1.6464;-2.2627,-.4275,-.3435;-3.1956,-.578,-.5214;.0132,-1.705,-1.4988;.0583,-2.2029,-.6691;-.8223,-1.2153,-1.402;-.5954,-1.8652,1.3242;-.959,-2.3668,2.0596;-1.3315,-1.3498,.9342;-1.7185,2.1311,-.0016;-.7278,2.1982,.0886;-2.0097,2.9039,-.4921; 1.1537877 1.0947844 0.8545710 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= 3.00D-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 -535.327530712221 -535.343005749721 -0.015475037501 -535.343103399663 -0.000097649942 -535.343160645197 -0.000057245534 -535.343173669899 -0.000013024702 -535.343173864995 -0.000000195096 -535.343173906780 -0.000000041785 -535.343173910884 -0.000000004104 -535.343173910927 -0.000000000043 -535.343173911 9 5.335483436568e+02 -2.044708931275e+03 5.867046824459e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324223832 LenY= 11324028910 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. PT510.200S Mon Apr 24 10:47:21 2023 -19.14532 -19.14509 -19.12982 -19.12905 -19.12515 -19.10983 -19.10540 -1.04067 -1.02838 -1.02367 -1.01528 -1.00850 -0.99795 -0.98790 -0.56456 -0.55760 -0.54456 -0.53735 -0.53263 -0.51724 -0.51129 -0.44435 -0.43676 -0.42480 -0.39785 -0.39336 -0.38344 -0.36203 -0.34557 -0.34012 -0.32859 -0.32592 -0.32465 -0.31114 -0.29873 -0.00858 0.02477 0.02772 0.04648 0.07347 0.08086 0.09384 0.10849 0.11137 0.12782 0.13151 0.13885 0.14652 0.15202 0.16214 0.16710 0.17387 0.18356 0.18979 0.19315 0.20610 0.21273 0.22374 0.23356 0.23707 0.24018 0.24700 0.24977 0.25298 0.25649 0.26861 0.27308 0.27930 0.28520 0.30152 0.31270 0.33666 0.35143 0.39445 0.40368 0.42559 0.43881 0.45944 0.47478 0.48887 0.49668 0.49940 0.51289 0.51707 0.53326 0.54494 0.54714 0.55515 0.57438 0.57788 0.59389 0.60081 0.61194 0.62896 0.63396 0.66548 0.68221 0.68789 0.70254 0.72249 0.75481 0.77227 0.77958 0.78530 0.80070 0.81272 0.81911 0.82243 0.84056 0.84852 0.85820 0.86428 0.86894 0.88550 0.88613 0.89330 0.90494 0.91982 0.92422 0.93577 0.94603 0.95138 0.96930 0.97356 0.98801 0.99279 0.99639 1.01195 1.02445 1.02897 1.03889 1.05288 1.05428 1.07970 1.09452 1.10753 1.11112 1.11548 1.12301 1.14127 1.14864 1.15888 1.17407 1.17991 1.18839 1.19696 1.20663 1.21470 1.23382 1.24257 1.26207 1.27469 1.28201 1.29914 1.30036 1.30833 1.34045 1.35549 1.37249 1.37627 1.38643 1.40186 1.43422 1.45659 1.46897 1.49966 1.50949 1.52505 1.53244 1.53491 1.56520 1.57023 1.58410 1.61150 1.64600 1.66503 1.67060 1.72798 1.73590 1.77341 1.81364 1.82671 1.86272 1.89316 1.91672 1.93284 1.94441 1.97225 2.00183 2.04254 2.08356 2.17175 2.20019 2.21760 2.22972 2.28044 2.65259 2.66660 2.68345 2.70965 2.72886 2.74243 2.78050 2.79601 2.83083 2.85831 2.88783 2.91139 2.92259 2.96341 3.07066 3.10351 3.11840 3.12146 3.15482 3.17381 3.20598 3.21829 3.25295 3.27201 3.28956 3.31074 3.32747 3.34520 3.34849 3.36038 3.36628 3.37860 3.40073 3.40748 3.42898 3.42910 3.44011 3.45200 3.46266 3.47277 3.47638 3.49322 3.50469 3.51729 3.53089 3.55424 3.57689 3.58709 3.63445 3.78018 3.81188 3.81538 3.85520 3.87002 3.91761 3.96109 3.98006 4.00670 4.03313 4.04185 4.05805 4.09091 4.11740 4.13333 4.14997 4.16792 4.20790 4.22086 4.22764 4.29312 4.31426 4.33091 4.33407 4.34950 4.36462 4.38328 4.40598 4.60808 4.63405 4.64034 4.65108 4.69099 4.70130 4.72085 4.80779 4.83466 4.83996 4.84905 4.86016 4.87341 4.89839 5.02692 5.05270 5.05634 5.07646 5.08759 5.11029 5.13178 5.15320 5.16883 5.17880 5.18594 5.19833 5.21406 5.22897 5.23141 5.25128 5.25804 5.27076 5.27540 5.28550 5.29902 5.32684 5.33437 5.33681 5.37159 5.39151 5.39965 5.41494 5.42619 5.44744 5.45255 5.47310 5.47527 5.49109 5.50615 5.53689 5.55079 5.56217 5.58067 5.59095 5.59376 5.60076 5.60664 5.62435 5.63469 5.63877 5.69631 5.72533 5.73995 5.75208 5.75767 5.76314 5.80813 5.82166 5.82935 5.88413 6.90606 6.94548 6.96648 6.97217 6.99451 7.00029 7.01799 7.02532 7.03215 7.05386 7.06115 7.07613 7.08734 7.12012 14.34157 14.35006 14.35663 14.36234 14.37829 14.38515 14.38754 14.39697 14.40501 14.40990 14.41795 14.42542 14.43112 14.44775 14.45125 14.45632 14.46402 14.47057 14.47535 14.47966 14.50709 14.65545 14.66072 14.66332 14.67065 14.67427 14.68124 14.71379 15.03197 15.05303 15.05559 15.06760 15.09780 15.10260 15.11742 49.97622 49.99757 50.01357 50.03553 50.04315 50.05039 50.06569 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 -0.701803 0.451225 0.262641 0.481235 -0.677096 0.335245 -0.641933 0.282501 0.320099 0.375240 -0.715623 0.241905 -0.597917 0.265687 0.324427 -0.644629 0.260552 0.379401 -0.732844 0.502588 0.229099 -0.00000 -3.1765 -1.5132 -1.5911 3.8615 -36.5995 -45.9369 -47.2803 -0.9436 -6.2640 -8.8507 6.6728 -2.6647 -4.0081 -0.9436 -6.2640 -8.8507 -25.7578 -2.5953 -1.1097 -21.2840 -7.3564 -30.1240 -4.7828 -3.1266 6.1902 11.3594 -567.7207 -644.8270 -384.9965 10.1315 -35.3235 -51.2509 -75.4165 -59.9851 -42.1400 -213.7517 -168.2651 -165.3963 -13.1957 1.4623 14.3571 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GARGANTA LAMSABHI 24-Apr-2023 0 Single Point 7H2O-solo/ CONF79 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3431739 RMSD=6.553e-09 Dipole=1.5142881,-0.1226482,-0.0008877 Quadrupole=-1.8561371,-1.7914926,3.6476296,8.2834026,-1.3727127,-1.9261046 PG=C01 [X(H14O7)] 0 -1.3719217658 -1.9484820305 0.6110950361 0 -0.4407570579 -2.0504391079 0.3002159828 0 -1.6724075777 -2.8192899432 0.8857684976 0 1.7477790301 1.1531569805 0.7705115493 0 -1.625739809 0.7599198436 1.4767443146 0 -1.8794974654 0.8941594368 0.5410369784 0 -2.0076251134 0.2441046839 -1.2371096058 0 -2.029853696 -0.6646120293 -0.901414992 0 -1.5627583907 -0.2093246587 1.5227256548 0 -1.1382145666 0.3265672235 -1.6645154127 0 2.2319588286 0.6628040966 0.0506501728 0 3.1557515887 0.9232282274 0.109578432 0 1.1239639468 -1.920327971 -0.4457583489 0 0.9653592649 -1.594545309 -1.3440845639 0 1.6398395474 -1.1959650631 -0.0502087316 0 0.702748352 0.321596044 -2.2239182745 0 0.9327031282 0.7803331077 -3.0371176484 0 1.2967909755 0.6610983327 -1.5228415669 0 0.7367752224 1.8995721929 1.8379360248 0 -0.1763551319 1.506631851 1.760822983 0 0.8907955995 2.0737922102 2.7698823366