Gaussian 16 GINC-GALAPAGAR LAMSABHI Optimization 7H2O-solo/ CONF84 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:.119,2.1293,.4807;.5361,1.7673,-.36;.2801,3.074,.4884;1.922,-.7811,.8386;1.2788,1.0241,-1.5453;1.9397,.4804,-1.077;-2.4783,-1.3135,-.6695;-2.3935,-.6582,.062;.6711,.3358,-1.8747;-2.7596,-2.1305,-.2555;2.3681,-1.0388,.0173;1.7256,-1.5797,-.4529;-.1298,-1.3471,-1.9181;-.2725,-1.7083,-2.7936;-1.0083,-1.3629,-1.4686;.8626,.1423,2.1731;1.3127,.3758,2.9863;.7302,.9765,1.6767;-2.0297,.4238,1.3317;-1.3416,.0329,1.8828;-1.5781,1.1881,.9427; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071386/Gau-19808.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071386/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/gas/CONF84/ #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/ CONF84 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 1 2 4 4 5 5 6 7 7 7 8 9 11 13 13 16 16 19 19 2 3 18 21 5 11 16 6 9 11 8 10 15 19 13 12 14 15 17 18 20 21 1.0059 0.9583 1.7699 1.9949 1.584 0.9696 1.938 0.9755 0.9755 1.9207 0.9857 0.9581 1.6739 1.7074 1.8642 0.9625 0.9578 0.987 0.9583 0.9797 0.9644 0.9693 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 2 2 2 3 3 18 11 2 2 6 5 8 8 10 5 4 4 6 9 9 14 4 4 17 1 8 8 20 1 1 1 1 1 1 1 4 5 5 5 6 7 7 7 9 11 11 11 13 13 13 16 16 16 18 19 19 19 21 3 18 21 18 21 21 16 6 9 9 11 10 15 15 13 6 12 12 14 15 15 17 18 18 16 20 21 21 19 106.9591 100.7879 112.118 125.3511 127.3194 80.2123 164.0517 102.7018 106.9603 101.0049 149.9348 105.7546 107.3518 116.0317 155.8445 99.77 104.8323 90.9902 115.1948 112.7256 106.1142 116.3346 97.5056 106.6203 160.6644 108.6726 107.49 102.502 149.4757 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A30 A31 A32 A33 A34 A35 1 7 7 1 7 7 2 8 15 2 8 15 5 19 13 5 19 13 4 4 1 4 4 1 -1 -1 -1 -2 -2 -2 171.3905 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 172.5159 177.0267 180.1287 180.3524 180.2106 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 18 18 21 21 2 3 21 2 3 18 16 16 11 11 2 9 2 6 5 5 8 8 10 10 10 10 15 15 5 5 4 17 8 20 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 5 5 5 5 6 6 7 7 7 7 7 7 7 7 9 9 16 16 19 19 5 5 5 5 5 5 18 18 18 21 21 21 11 11 16 16 6 6 9 9 11 11 13 13 13 13 19 19 19 19 13 13 18 18 21 21 6 9 6 9 6 9 16 16 16 19 19 19 6 12 17 18 11 11 13 13 4 12 9 14 9 14 20 21 20 21 14 15 1 1 1 1 113.8485 -141.5219 -17.2698 87.3598 -98.8942 5.7355 -69.1955 170.8555 41.6642 80.2754 -144.8347 -17.4782 5.1554 -88.499 -124.9063 -12.1307 73.2412 -37.152 -86.0997 20.9673 -66.0914 39.1433 -32.69 -159.506 -150.3892 82.7947 59.9158 168.854 -62.5747 46.3635 -138.9393 99.0827 74.1921 -165.3914 -95.8209 18.6166 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 364 245 387.4628154326 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= 4.09D-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 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00094 0.00184 0.00412 0.00419 0.00542 0.00627 0.00721 0.00809 0.00927 0.01485 0.01567 0.02026 0.02176 0.02508 0.03106 0.03415 0.03630 0.03953 0.04335 0.05006 0.05160 0.05914 0.06197 0.06750 0.07139 0.07229 0.07443 0.08170 0.08309 0.08835 0.09284 0.10045 0.10946 0.11795 0.11850 0.12639 0.13003 0.13621 0.13986 0.14713 0.17561 0.19539 0.25895 0.44924 0.48305 0.49167 0.49748 0.51532 0.52592 0.52939 0.54606 0.54901 0.55881 0.55899 0.55965 0.56704 0.64008 -1.86685006e-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 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 1.89248 1.81681 3.46839 3.70434 3.10734 1.83542 3.70501 1.85233 1.83753 3.56239 1.86651 1.81534 3.24631 3.24629 3.79479 1.83440 1.81700 1.86490 1.81742 1.85173 1.83228 1.83881 1.87111 1.78919 1.87929 2.25440 2.22219 1.37205 2.80812 1.79095 1.94393 1.76223 2.61507 1.86477 1.88202 2.23756 2.54087 1.78254 1.84443 1.55423 2.11278 1.93775 1.86014 2.08860 1.77873 1.86914 2.67994 1.98092 1.94114 1.78677 2.62268 2.95464 3.01929 2.95157 3.13062 3.07265 3.13400 2.20491 -2.23850 -0.19106 1.64872 -1.58375 0.25603 -1.17098 2.93291 0.67586 1.36451 -2.66198 -0.37486 -0.04483 -1.65838 -2.11751 -0.06204 1.33230 -0.67620 -1.59192 0.29907 -1.25054 0.59665 -0.78815 -3.12507 -3.02993 0.91634 1.47575 -2.83720 -0.97071 0.99953 -2.21099 1.87251 1.15157 -2.92464 -1.76780 0.35345 0.00003 0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00004 0.00002 -0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 0.00002 0.00001 0.00001 0.00003 0.00003 0.00002 -0.00002 0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00002 0.00001 0.00001 -0.00002 -0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00003 0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00002 -0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00005 -0.00003 -0.00024 -0.00033 -0.00062 0.00000 0.00026 -0.00004 -0.00004 0.00010 -0.00001 -0.00000 -0.00042 -0.00028 0.00096 -0.00002 -0.00001 0.00003 -0.00000 -0.00000 -0.00003 -0.00000 0.00032 0.00029 -0.00047 -0.00022 -0.00017 0.00020 -0.00038 0.00042 0.00047 -0.00001 0.00026 0.00012 0.00027 -0.00033 -0.00095 0.00057 0.00010 -0.00023 0.00002 0.00006 0.00004 -0.00006 -0.00015 0.00001 0.00004 0.00090 0.00044 0.00002 -0.00012 -0.00007 -0.00044 -0.00017 0.00009 -0.00038 -0.00015 0.00061 0.00090 0.00049 0.00079 0.00025 0.00055 -0.00036 -0.00100 -0.00086 0.00058 0.00034 0.00015 -0.00030 -0.00024 0.00039 0.00026 -0.00179 -0.00242 0.00025 0.00087 0.00165 0.00172 -0.00010 -0.00028 -0.00025 -0.00043 -0.00092 -0.00024 -0.00077 -0.00009 -0.00036 -0.00049 0.00014 -0.00001 -0.00073 0.00057 0.00002 0.00003 -0.00030 0.00002 0.00010 0.00001 0.00001 0.00003 0.00003 -0.00006 -0.00003 0.00001 0.00038 0.00043 0.00062 0.00002 0.00002 -0.00002 0.00000 0.00004 0.00003 0.00002 -0.00022 0.00001 0.00016 0.00002 0.00015 -0.00006 -0.00003 -0.00018 0.00002 -0.00009 0.00034 -0.00003 0.00008 -0.00025 -0.00014 -0.00002 0.00002 0.00013 0.00003 -0.00002 -0.00001 -0.00003 -0.00008 0.00001 0.00006 -0.00004 -0.00003 -0.00005 0.00002 0.00002 -0.00007 -0.00005 -0.00000 -0.00004 0.00015 0.00001 -0.00016 0.00012 -0.00005 0.00016 -0.00001 -0.00023 0.00008 -0.00008 -0.00008 -0.00008 -0.00005 0.00000 -0.00013 -0.00013 -0.00020 0.00005 0.00011 0.00022 -0.00002 -0.00003 0.00002 -0.00020 -0.00016 -0.00005 -0.00001 -0.00006 -0.00018 0.00024 0.00012 -0.00014 -0.00014 0.00035 0.00028 0.00015 0.00006 0.00007 0.00000 -0.00053 -0.00032 -0.00052 0.00001 0.00026 -0.00001 -0.00001 0.00004 -0.00004 0.00000 -0.00004 0.00015 0.00158 0.00000 0.00001 0.00002 0.00000 0.00004 0.00000 0.00001 0.00010 0.00029 -0.00031 -0.00020 -0.00002 0.00014 -0.00041 0.00024 0.00049 -0.00010 0.00060 0.00009 0.00035 -0.00058 -0.00109 0.00055 0.00012 -0.00011 0.00005 0.00004 0.00003 -0.00009 -0.00023 0.00002 0.00011 0.00086 0.00041 -0.00003 -0.00010 -0.00006 -0.00052 -0.00022 0.00009 -0.00042 0.00000 0.00062 0.00075 0.00061 0.00074 0.00041 0.00054 -0.00060 -0.00092 -0.00093 0.00051 0.00026 0.00011 -0.00030 -0.00037 0.00026 0.00006 -0.00174 -0.00231 0.00046 0.00086 0.00162 0.00174 -0.00030 -0.00044 -0.00030 -0.00044 -0.00098 -0.00042 -0.00052 0.00003 -0.00050 -0.00063 0.00049 0.00027 -0.00058 0.00063 1.89255 1.81682 3.46786 3.70402 3.10683 1.83543 3.70527 1.85232 1.83753 3.56243 1.86647 1.81534 3.24627 3.24644 3.79637 1.83440 1.81701 1.86492 1.81743 1.85176 1.83229 1.83882 1.87122 1.78948 1.87898 2.25420 2.22216 1.37219 2.80771 1.79120 1.94442 1.76213 2.61566 1.86486 1.88236 2.23698 2.53978 1.78309 1.84456 1.55413 2.11283 1.93779 1.86017 2.08851 1.77850 1.86916 2.68005 1.98178 1.94155 1.78674 2.62258 2.95458 3.01877 2.95135 3.13071 3.07223 3.13401 2.20552 -2.23775 -0.19045 1.64946 -1.58334 0.25657 -1.17158 2.93198 0.67493 1.36502 -2.66172 -0.37476 -0.04513 -1.65875 -2.11725 -0.06198 1.33057 -0.67851 -1.59146 0.29993 -1.24892 0.59839 -0.78844 -3.12551 -3.03022 0.91589 1.47477 -2.83762 -0.97123 0.99956 -2.21149 1.87188 1.15205 -2.92437 -1.76838 0.35408 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000040 0.000011 0.001461 0.000452 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.292583e-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 1 2 4 4 5 5 6 7 7 7 8 9 11 13 13 16 16 19 19 2 3 18 21 5 11 16 6 9 11 8 10 15 19 13 12 14 15 17 18 20 21 1.0015 0.9614 1.8354 1.9603 1.6443 0.9713 1.9606 0.9802 0.9724 1.8851 0.9877 0.9606 1.7179 1.7179 2.0081 0.9707 0.9615 0.9869 0.9617 0.9799 0.9696 0.9731 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 2 2 2 3 3 18 11 2 2 6 5 8 8 10 5 4 4 6 9 9 14 4 4 17 1 8 8 20 1 1 1 1 1 1 1 4 5 5 5 6 7 7 7 9 11 11 11 13 13 13 16 16 16 18 19 19 19 21 3 18 21 18 21 21 16 6 9 9 11 10 15 15 13 6 12 12 14 15 15 17 18 18 16 20 21 21 19 107.2069 102.5129 107.6751 129.1677 127.322 78.6127 160.8935 102.6141 111.3787 100.9681 149.8323 106.8433 107.8316 128.2025 145.5812 102.1322 105.6782 89.0511 121.0535 111.025 106.578 119.668 101.9136 107.0938 153.5493 113.4984 111.2191 102.3746 150.2686 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A30 A31 A32 A33 A34 1 7 7 1 7 2 8 15 2 8 5 19 13 5 19 4 4 1 4 4 -1 -1 -1 -2 -2 169.2882 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 172.9923 169.1124 179.3715 176.0499 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 18 18 21 21 2 3 21 2 3 18 16 16 11 11 2 9 2 6 5 5 8 8 10 10 10 10 15 15 5 5 4 17 8 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 5 5 5 5 6 6 7 7 7 7 7 7 7 7 9 9 16 16 19 5 5 5 5 5 5 18 18 18 21 21 21 11 11 16 16 6 6 9 9 11 11 13 13 13 13 19 19 19 19 13 13 18 18 21 6 9 6 9 6 9 16 16 16 19 19 19 6 12 17 18 11 11 13 13 4 12 9 14 9 14 20 21 20 21 14 15 1 1 1 126.3319 -128.2566 -10.9468 94.4647 -90.7422 14.6693 -67.0923 168.0433 38.724 78.1807 -152.52 -21.4781 -2.5683 -95.018 -121.3241 -3.5546 76.3354 -38.7436 -91.2103 17.1355 -71.6506 34.1854 -45.1575 -179.0531 -173.6022 52.5022 84.5542 -162.5596 -55.6176 57.2686 -126.6807 107.2868 65.9798 -167.5695 -101.2877 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0177269569 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:.119,2.1293,.4807;.5361,1.7673,-.36;.2801,3.074,.4884;1.922,-.7811,.8386;1.2788,1.0241,-1.5453;1.9397,.4804,-1.077;-2.4784,-1.3135,-.6695;-2.3934,-.6582,.062;.6711,.3358,-1.8747;-2.7596,-2.1305,-.2554;2.3682,-1.0388,.0173;1.7256,-1.5797,-.4529;-.1298,-1.3471,-1.9181;-.2725,-1.7083,-2.7936;-1.0083,-1.3629,-1.4686;.8626,.1423,2.1731;1.3127,.3758,2.9863;.7302,.9765,1.6767;-2.0297,.4238,1.3317;-1.3416,.0329,1.8828;-1.5781,1.1881,.9427; 0.000000 1.005865 0.000000 0.958345 1.578780 0.000000 3.442238 3.138725 4.204732 0.000000 2.582921 1.583999 3.055370 3.058708 0.000000 2.908630 2.034757 3.454134 2.293787 0.975530 0.000000 4.463420 4.321354 5.310330 4.681965 4.510805 4.785701 0.000000 3.775978 3.826673 4.610738 4.386487 4.347265 4.622717 0.985708 0.000000 3.011597 2.088547 3.637962 3.189755 0.975459 1.505485 3.753908 3.759029 0.000000 5.193668 5.105430 6.072856 4.993502 5.284268 5.438257 0.958120 1.549991 4.524845 0.000000 3.912854 3.372416 4.636484 0.969611 2.807879 1.920741 4.902615 4.776999 2.889520 5.249740 0.000000 4.148445 3.553344 4.963089 1.531125 2.858849 2.163224 4.217979 4.252194 2.608255 4.523226 0.962495 0.000000 4.230993 3.545487 5.050207 3.482725 2.783033 2.886084 2.660081 3.085354 1.864212 3.208430 3.174911 2.375590 0.000000 5.059794 4.319278 5.826371 4.343802 3.380891 3.553957 3.087636 3.708813 2.431647 3.578540 3.914361 3.080289 0.957811 0.000000 4.155288 3.662340 5.017557 3.774712 3.306738 3.498818 1.673930 2.181250 2.423026 2.264458 3.703148 2.924582 0.986991 1.554453 0.000000 2.713849 3.027145 3.431045 1.938015 3.844168 3.440621 4.621841 3.962246 4.056997 4.917690 2.882643 3.256705 4.465510 5.420459 4.362106 0.000000 3.282914 3.706347 3.819179 2.514377 4.577920 4.112765 5.530846 4.832830 4.903375 5.777005 3.454038 3.977742 5.394603 6.345349 5.315656 0.958326 0.000000 1.769925 2.193365 2.452315 2.282937 3.268712 3.048230 4.587314 3.877738 3.609226 5.056226 3.081906 3.472777 4.365864 5.310073 4.288142 0.979728 1.554142 0.000000 2.872279 3.354130 3.615255 4.160614 4.425345 4.643379 2.687742 1.707374 4.193239 3.094512 4.817484 4.615332 4.160121 4.965008 3.475207 3.025311 3.729841 2.835804 0.000000 2.914472 3.400600 3.717877 3.521919 4.427316 4.441583 3.101478 2.213482 4.273407 3.356069 4.288498 4.178993 4.221336 5.103290 3.645734 2.225893 2.894903 2.285910 0.964387 0.000000 1.994850 2.549939 2.686240 4.017312 3.791936 4.117582 3.109256 2.202109 3.704475 3.720822 4.624744 4.530213 4.087620 4.904417 3.556208 2.926462 3.632161 2.431383 0.969252 1.508039 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:1.046,-1.3004,1.411;1.0808,-.2998,1.5079;1.5564,-1.6692,2.1334;1.6141,.4646,-1.4892;1.1779,1.2791,1.4266;1.6674,1.4213,.5948;-2.8707,.1204,-.1899;-2.3702,-.7229,-.0905;.2927,1.6063,1.18;-3.34,.0479,-1.0221;1.7197,1.4144,-1.3252;.8273,1.7724,-1.3674;-1.0819,2.0787,.0127;-1.5543,2.8797,.2419;-1.7661,1.373,-.0761;1.3391,-1.4427,-1.2832;2.0217,-2.0119,-1.6418;1.4267,-1.4801,-.3082;-1.3297,-2.074,-.0059;-.7375,-2.0557,-.7668;-.7229,-1.9284,.7357; 1.1783575 1.0701291 0.8063784 -19.14505 -19.13967 -19.13383 -19.13110 -19.12939 -19.11866 -19.11552 -1.04337 -1.03322 -1.02815 -1.02405 -1.01279 -1.00862 -0.99980 -0.56886 -0.55166 -0.54910 -0.54217 -0.53908 -0.52822 -0.52286 -0.44512 -0.44060 -0.42668 -0.40222 -0.39842 -0.38931 -0.36954 -0.34206 -0.34042 -0.33488 -0.32952 -0.32300 -0.32255 -0.30731 -0.00742 0.02106 0.03783 0.04222 0.07345 0.07795 0.09090 0.10353 0.11214 0.12108 0.13265 0.13756 0.15046 0.15283 0.15532 0.16666 0.17488 0.17958 0.19305 0.19790 0.20313 0.20688 0.21433 0.22343 0.23425 0.24017 0.25015 0.25553 0.25913 0.26139 0.27490 0.27864 0.29051 0.30088 0.30609 0.33000 0.34154 0.38208 0.39336 0.40959 0.44990 0.46592 0.48375 0.50168 0.51253 0.52181 0.52919 0.54360 0.56018 0.56434 0.57622 0.58815 0.61403 0.62352 0.63206 0.64318 0.91952 0.92657 0.93610 0.94160 0.95723 0.96754 0.97281 0.98563 0.99606 1.00274 1.02241 1.02661 1.03569 1.04658 1.05120 1.06682 1.06841 1.07906 1.10062 1.11731 1.11755 1.18681 1.23739 1.24524 1.25253 1.27723 1.29220 1.29643 1.31405 1.32184 1.32904 1.34589 1.35744 1.36403 1.41071 1.42003 1.43072 1.44806 1.46360 1.48591 1.52897 1.56486 1.57796 1.59340 1.59594 1.61616 1.63565 1.67590 1.68913 1.70969 1.72304 1.75444 1.76542 1.81047 1.82778 1.83829 2.00738 2.01493 2.03226 2.04112 2.06174 2.07528 2.16781 2.21056 2.22618 2.28683 2.30147 2.32547 2.38325 2.41718 2.48819 2.49205 2.51273 2.54088 2.59549 2.60662 2.64805 2.64960 2.69196 2.72608 2.74080 2.75741 2.79545 2.84384 3.04106 3.07182 3.09255 3.10586 3.11173 3.12185 3.12441 3.12890 3.14141 3.14704 3.15467 3.16587 3.18245 3.21065 3.28682 3.30460 3.31169 3.31781 3.34501 3.36672 3.38338 3.62530 3.66420 3.69131 3.70556 3.73193 3.74219 3.80531 3.88147 3.88951 3.90126 3.90615 3.91579 3.93372 3.93750 4.96253 4.98133 4.99405 5.00069 5.01019 5.01841 5.04674 5.34714 5.38172 5.39560 5.41713 5.42864 5.44982 5.48412 5.62926 5.64342 5.65274 5.66384 5.67581 5.69067 5.69387 49.86800 49.87010 49.89202 49.90919 49.91783 49.92551 49.94314 1-A. -0.1882 -1.6032 -0.6554 1.7422 -46.2106 -44.3837 -45.6861 -15.4003 5.8983 0.7202 -0.7838 1.0431 -0.2593 -15.4003 5.8983 0.7202 -0.8263 17.0489 2.3848 0.8921 -14.3513 -14.1074 -5.2123 -21.7887 1.9434 0.5336 -779.7756 -654.7085 -344.5462 -76.7705 74.3524 -115.1645 18.5802 19.5047 -16.8693 -235.3685 -166.5933 -164.8415 19.4614 -5.5736 -45.0229 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:.1218,2.2448,.5433;.5142,1.8947,-.3089;.1662,3.2044,.5038;1.7713,-.828,.8203;1.2357,1.0754,-1.5386;1.8519,.4779,-1.0651;-2.454,-1.3209,-.721;-2.3042,-.7333,.0586;.6274,.4326,-1.9412;-3.0669,-2.0052,-.44;2.1502,-1.0752,-.0392;1.4337,-1.5143,-.5251;-.0408,-1.4608,-1.9091;-.0429,-1.9996,-2.7055;-.9527,-1.5082,-1.5348;.9167,.2293,2.233;1.3788,.3758,3.0636;.818,1.1029,1.8003;-1.8254,.3221,1.3267;-1.1026,-.0286,1.8695;-1.4419,1.1443,.9748; 0.000000 1.001457 0.000000 0.961417 1.580154 0.000000 3.498551 3.204482 4.351622 0.000000 2.634890 1.644335 3.138098 3.078002 0.000000 2.949989 2.090127 3.568873 2.294929 0.980211 0.000000 4.576868 4.395507 5.370693 4.524589 4.474939 4.679184 0.000000 3.871602 3.871025 4.669730 4.147172 4.284095 4.472439 0.987715 0.000000 3.116546 2.194328 3.724767 3.244024 0.972381 1.506331 3.749463 3.735311 0.000000 5.403475 5.296326 6.203558 5.136402 5.404599 5.545343 0.960635 1.564692 4.673733 0.000000 3.934000 3.401434 4.748260 0.971263 2.776627 1.885134 4.660876 4.468565 2.865349 5.314457 0.000000 4.122380 3.537504 4.993161 1.547652 2.788029 2.106045 3.897450 3.863016 2.538892 4.528096 0.970724 0.000000 4.446672 3.758793 5.256385 3.336813 2.863502 2.837861 2.693411 3.086112 2.008115 3.407543 2.906227 2.023048 0.000000 5.347654 4.606514 6.117630 4.134672 3.528843 3.524091 3.195645 3.789111 2.636099 3.778432 3.574018 2.677688 0.961513 0.000000 4.422455 3.903126 5.255124 3.664627 3.385921 3.468559 1.717871 2.228414 2.535434 2.432091 3.471655 2.591249 0.986865 1.562011 0.000000 2.747599 3.065485 3.522020 1.960606 3.878471 3.437180 4.742423 4.003549 4.189181 5.292152 2.895868 3.303757 4.575000 5.502513 4.550769 0.000000 3.380108 3.798509 4.002972 2.575956 4.657235 4.157003 5.647343 4.881042 5.061241 6.140777 3.511073 4.056425 5.487875 6.398946 5.489124 0.961738 0.000000 1.835394 2.273337 2.553817 2.365876 3.364970 3.109665 4.789330 4.019081 3.805840 5.456357 3.146790 3.554764 4.590200 5.537935 4.590823 0.979892 1.561775 0.000000 2.846417 3.259187 3.598804 3.809963 4.260036 4.389502 2.699574 1.717863 4.087499 3.174764 4.429860 4.174190 4.102944 4.982608 3.507069 2.889483 3.645127 2.796730 0.000000 2.902828 3.325482 3.731960 3.162123 4.278007 4.194914 3.194784 2.284612 4.210309 3.619264 3.913909 3.791321 4.178047 5.092913 3.714853 2.067871 2.783339 2.230227 0.969603 0.000000 1.960250 2.457147 2.655591 3.773408 3.673070 3.931211 3.158638 2.260065 3.645742 3.815943 4.342513 4.193702 4.131141 5.038408 3.684085 2.825481 3.593101 2.406355 0.973056 1.513719 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:1.7447,-.5955,1.3945;1.2475,.2648,1.5189;2.3294,-.698,2.1508;.9271,1.0878,-1.5615;.4227,1.6836,1.4158;.6673,2.0092,.5242;-2.55,-1.3482,.003;-1.6579,-1.7708,-.0302;-.531,1.5318,1.3021;-3.1334,-1.8866,-.5379;.4809,1.9241,-1.3498;-.4557,1.6987,-1.2302;-2.0245,1.2934,-.0189;-2.8169,1.8362,.0251;-2.3275,.3546,-.0451;1.9313,-.5824,-1.3467;2.7533,-.7091,-1.8296;2.1575,-.5612,-.3935;-.0195,-2.286,-.0656;.4732,-1.9555,-.8326;.4826,-1.9146,.6806; 1.1920076 1.0713503 0.8190123 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= 5.25D-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 -7.40341902e-02 -6.30766719e-01 -2.57846010e-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 -0.002428441 -0.002250326 0.002389838 0.000569944 0.001211844 -0.001179187 -0.000016028 0.003401753 -0.000029536 -0.001687204 -0.000004904 0.003548510 -0.000092903 0.000819082 -0.000874357 0.002683891 -0.001091851 0.000558012 0.000540397 0.000784762 -0.002358740 -0.000916620 0.000811320 0.001854796 -0.001212818 -0.001544785 -0.001331662 -0.002212582 -0.003043358 0.001268779 0.002929835 0.002213334 -0.001558347 -0.003106051 -0.002796836 -0.002341238 0.004955783 0.002343672 0.002076671 -0.000435562 -0.002005154 -0.003481982 -0.001962000 -0.000748586 -0.000120982 -0.001545730 -0.003287440 -0.002670417 0.001517314 0.000460398 0.003367564 -0.000718575 0.003039237 -0.000167095 -0.002374187 -0.000602467 -0.001109750 0.003339490 -0.001313651 0.003013166 0.002172046 0.003603956 -0.000854043 0.004955783 0.002090801 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -535.321601713300 -535.321602577488 -0.000000864188 -535.321602548063 0.000000029425 -535.321602610132 -0.000000062069 -535.321602610330 -0.000000000197 -535.321602610406 -0.000000000077 -535.321602610421 -0.000000000014 -535.321602610 7 5.336096825427e+02 -2.042974104569e+03 5.857522133355e+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) PT4173.300S Mon Apr 24 12:20:49 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 -0.809655 0.457482 0.306873 0.375099 -0.652351 0.337111 -0.700889 0.430633 0.346434 0.268629 -0.636638 0.299847 -0.752137 0.282967 0.442307 -0.692260 0.285268 0.386315 -0.607222 0.297869 0.334319 -0.00000 -19.14843 -19.14100 -19.13248 -19.12714 -19.12622 -19.11697 -19.10691 -1.04213 -1.02865 -1.02560 -1.01956 -1.00701 -1.00505 -0.99243 -0.56940 -0.55287 -0.55030 -0.53781 -0.53116 -0.52253 -0.51782 -0.43981 -0.43612 -0.43000 -0.39833 -0.39484 -0.38389 -0.36369 -0.34197 -0.34079 -0.33306 -0.32639 -0.31994 -0.31912 -0.29987 -0.00566 0.02069 0.03615 0.04464 0.07799 0.08214 0.09022 0.10682 0.11899 0.12405 0.12962 0.14135 0.15138 0.15441 0.15716 0.16707 0.17308 0.18060 0.19485 0.20255 0.20831 0.21585 0.22246 0.22970 0.23365 0.24084 0.25368 0.25460 0.25827 0.26196 0.27250 0.27906 0.28185 0.28888 0.29903 0.32102 0.33185 0.39250 0.40186 0.41087 0.44789 0.45962 0.49332 0.51012 0.51435 0.53180 0.53515 0.54481 0.56404 0.57377 0.57739 0.59164 0.60388 0.62167 0.62985 0.63588 0.90019 0.92926 0.94339 0.94853 0.95377 0.96774 0.97542 0.98812 1.00247 1.00965 1.01732 1.02471 1.03338 1.04465 1.05060 1.06160 1.07501 1.08301 1.09375 1.11099 1.11518 1.19236 1.22778 1.25604 1.26077 1.27876 1.29720 1.30646 1.31564 1.31790 1.33517 1.35187 1.37246 1.38531 1.41091 1.41580 1.42477 1.44328 1.47552 1.50356 1.53940 1.55450 1.56478 1.58162 1.60475 1.62717 1.65482 1.66835 1.68126 1.73559 1.73914 1.76279 1.79715 1.82447 1.83018 1.84636 2.00309 2.01988 2.02442 2.03504 2.11305 2.12703 2.16392 2.19050 2.20796 2.28813 2.30166 2.32589 2.34954 2.39102 2.45791 2.46031 2.46792 2.48974 2.57902 2.61843 2.63511 2.64481 2.68944 2.70454 2.72136 2.74383 2.80551 2.84760 3.04564 3.06728 3.08159 3.10304 3.11101 3.12396 3.12845 3.13364 3.13681 3.15652 3.15967 3.17857 3.18421 3.20396 3.28563 3.30317 3.30484 3.31191 3.34621 3.37806 3.39370 3.64776 3.67027 3.69053 3.70484 3.72672 3.74192 3.79606 3.88060 3.88985 3.89618 3.90470 3.91270 3.92612 3.94301 4.95314 4.97998 4.99200 5.00004 5.00913 5.01618 5.05360 5.34423 5.38143 5.39676 5.41417 5.42983 5.45086 5.47343 5.61891 5.63099 5.63343 5.65278 5.65909 5.67396 5.69282 49.86203 49.87169 49.89748 49.90678 49.91161 49.91918 49.94528 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 -0.788344 0.439325 0.312919 0.368214 -0.624117 0.328109 -0.706147 0.425569 0.324729 0.277785 -0.657173 0.333272 -0.750687 0.291209 0.425744 -0.680725 0.293713 0.362387 -0.614508 0.306088 0.332640 -0.00000 1.52596080e-01 -7.11927489e-01 -1.71367724e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3879 -1.8095 -0.4356 1.9012 -28.4434 -56.1633 -46.2366 -6.4432 3.3837 3.1122 15.1710 -12.5489 -2.6221 -6.4432 3.3837 3.1122 1.5616 -2.0535 4.7462 -21.9325 -5.6765 -13.5749 15.9852 -20.8935 -0.2896 -6.6131 -564.8817 -779.1145 -341.7156 -36.7348 19.8785 -18.6862 21.1946 12.1194 -1.5940 -183.8938 -136.4484 -202.8655 27.6208 16.5637 -24.2116 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -535.3216026 1.822E-9 2.395E-5 -8.6319205,5.4866046,3.1453159,5.638343,4.8715594,5.5577127 C01[X(H14O7)] -0.447386 0.0791333 0.5942028 -0.000024306 -0.000043833 0.000079110 0.000021652 0.000006349 -0.000040859 0.000011482 0.000017429 -0.000024023 0.000014529 -0.000011136 0.000016540 0.000001344 0.000084037 0.000034462 -0.000017610 -0.000022761 -0.000023410 -0.000009479 0.000037056 0.000019990 -0.000022255 -0.000012099 -0.000018967 0.000009541 -0.000039431 -0.000028881 0.000005912 -0.000017446 -0.000006057 0.000002346 0.000008553 0.000011091 -0.000003484 -0.000013535 -0.000011291 -0.000003127 0.000011059 0.000018705 0.000001091 -0.000008177 -0.000013484 -0.000002401 -0.000024665 -0.000007669 -0.000021576 -0.000019736 0.000010119 0.000000798 -0.000001393 0.000007621 0.000013874 0.000037712 -0.000031254 -0.000009314 -0.000023677 -0.000009166 0.000021213 0.000012566 0.000025512 0.000009770 0.000023127 -0.000008088 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:.1218,2.2448,.5433;.5142,1.8947,-.3089;.1662,3.2044,.5038;1.7713,-.828,.8203;1.2357,1.0754,-1.5386;1.8519,.4779,-1.0651;-2.454,-1.3209,-.721;-2.3042,-.7333,.0586;.6274,.4326,-1.9412;-3.0669,-2.0052,-.44;2.1502,-1.0752,-.0392;1.4337,-1.5143,-.5251;-.0408,-1.4608,-1.9091;-.0429,-1.9996,-2.7055;-.9527,-1.5082,-1.5348;.9167,.2293,2.233;1.3788,.3758,3.0636;.818,1.1029,1.8003;-1.8254,.3221,1.3267;-1.1026,-.0286,1.8695;-1.4419,1.1443,.9748; Gaussian 16 GINC-GALAPAGAR LAMSABHI Optimization 7H2O-solo/ CONF84 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:.1218,2.2448,.5433;.5142,1.8947,-.3089;.1662,3.2044,.5038;1.7713,-.828,.8203;1.2357,1.0754,-1.5386;1.8519,.4779,-1.0651;-2.454,-1.3209,-.721;-2.3042,-.7333,.0586;.6274,.4326,-1.9412;-3.0669,-2.0052,-.44;2.1502,-1.0752,-.0392;1.4337,-1.5143,-.5251;-.0408,-1.4608,-1.9091;-.0429,-1.9996,-2.7055;-.9527,-1.5082,-1.5348;.9167,.2293,2.233;1.3788,.3758,3.0636;.818,1.1029,1.8003;-1.8254,.3221,1.3267;-1.1026,-.0286,1.8695;-1.4419,1.1443,.9748; Optimization 7H2O-solo/ CONF84 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/CONF84/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 1 2 4 4 5 5 6 7 7 7 8 9 11 13 13 16 16 19 19 2 3 18 21 5 11 16 6 9 11 8 10 15 19 13 12 14 15 17 18 20 21 1.0015 0.9614 1.8354 1.9603 1.6443 0.9713 1.9606 0.9802 0.9724 1.8851 0.9877 0.9606 1.7179 1.7179 2.0081 0.9707 0.9615 0.9869 0.9617 0.9799 0.9696 0.9731 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 2 2 2 3 3 18 11 2 2 6 5 8 8 10 5 4 4 6 9 9 14 4 4 17 1 8 8 20 1 1 1 1 1 1 1 4 5 5 5 6 7 7 7 9 11 11 11 13 13 13 16 16 16 18 19 19 19 21 3 18 21 18 21 21 16 6 9 9 11 10 15 15 13 6 12 12 14 15 15 17 18 18 16 20 21 21 19 107.2069 102.5129 107.6751 129.1677 127.322 78.6127 160.8935 102.6141 111.3787 100.9681 149.8323 106.8433 107.8316 128.2025 145.5812 102.1322 105.6782 89.0511 121.0535 111.025 106.578 119.668 101.9136 107.0938 153.5493 113.4984 111.2191 102.3746 150.2686 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A30 A31 A32 A33 A34 A35 1 7 7 1 7 7 2 8 15 2 8 15 5 19 13 5 19 13 4 4 1 4 4 1 -1 -1 -1 -2 -2 -2 169.2882 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 172.9923 169.1124 179.3715 176.0499 179.5652 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 18 18 21 21 2 3 21 2 3 18 16 16 11 11 2 9 2 6 5 5 8 8 10 10 10 10 15 15 5 5 4 17 8 20 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 5 5 5 5 6 6 7 7 7 7 7 7 7 7 9 9 16 16 19 19 5 5 5 5 5 5 18 18 18 21 21 21 11 11 16 16 6 6 9 9 11 11 13 13 13 13 19 19 19 19 13 13 18 18 21 21 6 9 6 9 6 9 16 16 16 19 19 19 6 12 17 18 11 11 13 13 4 12 9 14 9 14 20 21 20 21 14 15 1 1 1 1 126.3319 -128.2566 -10.9468 94.4647 -90.7422 14.6693 -67.0923 168.0433 38.724 78.1807 -152.52 -21.4781 -2.5683 -95.018 -121.3241 -3.5546 76.3354 -38.7436 -91.2103 17.1355 -71.6506 34.1854 -45.1575 -179.0531 -173.6022 52.5022 84.5542 -162.5596 -55.6176 57.2686 -126.6807 107.2868 65.9798 -167.5695 -101.2877 20.2513 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00039 0.00055 0.00106 0.00122 0.00138 0.00172 0.00219 0.00250 0.00327 0.00361 0.00450 0.00502 0.00560 0.00761 0.00788 0.00849 0.00974 0.01083 0.01208 0.01443 0.01564 0.01626 0.01836 0.01897 0.02012 0.02078 0.02211 0.02330 0.02516 0.02578 0.02622 0.03183 0.03964 0.04315 0.04853 0.05833 0.06602 0.07911 0.08197 0.08848 0.09183 0.10851 0.20389 0.39188 0.44092 0.44511 0.44928 0.47735 0.48875 0.49109 0.49565 0.50599 0.50914 0.54143 0.54201 0.54222 0.54482 Angle between quadratic step and forces= 71.13 degrees. 1 2 3 0.00117865 0.00000242 0.00000000 0.00000364 0.00000114 0.00000114 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 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 1.89248 1.81681 3.46839 3.70434 3.10734 1.83542 3.70501 1.85233 1.83753 3.56239 1.86651 1.81534 3.24631 3.24629 3.79479 1.83440 1.81700 1.86490 1.81742 1.85173 1.83228 1.83881 1.87111 1.78919 1.87929 2.25440 2.22219 1.37205 2.80812 1.79095 1.94393 1.76223 2.61507 1.86477 1.88202 2.23756 2.54087 1.78254 1.84443 1.55423 2.11278 1.93775 1.86014 2.08860 1.77873 1.86914 2.67994 1.98092 1.94114 1.78677 2.62268 2.95464 3.01929 2.95157 3.13062 3.07265 3.13400 2.20491 -2.23850 -0.19106 1.64872 -1.58375 0.25603 -1.17098 2.93291 0.67586 1.36451 -2.66198 -0.37486 -0.04483 -1.65838 -2.11751 -0.06204 1.33230 -0.67620 -1.59192 0.29907 -1.25054 0.59665 -0.78815 -3.12507 -3.02993 0.91634 1.47575 -2.83720 -0.97071 0.99953 -2.21099 1.87251 1.15157 -2.92464 -1.76780 0.35345 0.00003 0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00004 0.00002 -0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 0.00002 0.00001 0.00001 0.00003 0.00003 0.00002 -0.00002 0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00002 0.00001 0.00001 -0.00002 -0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00003 0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00002 -0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00011 0.00005 -0.00142 0.00121 -0.00036 -0.00001 0.00102 0.00005 0.00002 -0.00052 -0.00009 0.00003 0.00076 0.00091 0.00290 0.00004 0.00003 0.00001 0.00001 0.00014 0.00008 -0.00000 -0.00041 0.00053 -0.00101 -0.00016 0.00049 0.00064 -0.00137 -0.00054 0.00094 -0.00023 0.00121 -0.00010 -0.00077 -0.00278 -0.00163 0.00140 0.00015 0.00009 -0.00031 0.00023 -0.00003 0.00087 -0.00074 0.00005 -0.00000 0.00157 0.00056 -0.00017 -0.00152 0.00009 -0.00039 -0.00005 0.00032 -0.00044 0.00007 0.00051 0.00029 0.00066 0.00045 -0.00011 -0.00032 -0.00187 -0.00172 -0.00288 0.00159 0.00017 0.00069 0.00265 0.00211 -0.00374 -0.00376 -0.00138 -0.00214 0.00187 0.00147 0.00068 0.00092 -0.00124 -0.00104 0.00293 0.00313 -0.00406 -0.00316 0.00061 0.00152 -0.00097 -0.00087 0.00266 0.00329 -0.00207 -0.00003 0.00011 0.00005 -0.00142 0.00121 -0.00036 -0.00001 0.00102 0.00005 0.00002 -0.00052 -0.00009 0.00003 0.00076 0.00091 0.00290 0.00004 0.00003 0.00001 0.00001 0.00014 0.00008 -0.00000 -0.00041 0.00053 -0.00101 -0.00016 0.00049 0.00064 -0.00137 -0.00054 0.00094 -0.00023 0.00121 -0.00011 -0.00077 -0.00278 -0.00163 0.00140 0.00015 0.00009 -0.00032 0.00023 -0.00003 0.00087 -0.00074 0.00005 -0.00000 0.00157 0.00055 -0.00017 -0.00152 0.00009 -0.00039 -0.00005 0.00032 -0.00044 0.00007 0.00051 0.00029 0.00066 0.00045 -0.00011 -0.00032 -0.00187 -0.00172 -0.00288 0.00159 0.00016 0.00069 0.00265 0.00212 -0.00374 -0.00376 -0.00138 -0.00214 0.00187 0.00147 0.00068 0.00092 -0.00124 -0.00104 0.00293 0.00312 -0.00406 -0.00316 0.00061 0.00152 -0.00097 -0.00087 0.00266 0.00329 -0.00207 -0.00003 1.89259 1.81687 3.46698 3.70555 3.10698 1.83541 3.70603 1.85238 1.83756 3.56187 1.86642 1.81537 3.24707 3.24720 3.79769 1.83444 1.81703 1.86492 1.81743 1.85187 1.83237 1.83880 1.87070 1.78972 1.87828 2.25425 2.22267 1.37269 2.80675 1.79042 1.94487 1.76199 2.61627 1.86466 1.88124 2.23477 2.53924 1.78395 1.84459 1.55433 2.11247 1.93798 1.86011 2.08947 1.77799 1.86919 2.67994 1.98249 1.94169 1.78661 2.62116 2.95473 3.01889 2.95152 3.13095 3.07221 3.13407 2.20542 -2.23821 -0.19040 1.64917 -1.58386 0.25571 -1.17285 2.93119 0.67298 1.36610 -2.66181 -0.37418 -0.04217 -1.65626 -2.12124 -0.06580 1.33092 -0.67835 -1.59005 0.30054 -1.24986 0.59756 -0.78938 -3.12611 -3.02700 0.91946 1.47168 -2.84036 -0.97010 1.00105 -2.21196 1.87164 1.15423 -2.92134 -1.76987 0.35342 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000040 0.000011 0.004265 0.001179 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.442822e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 245 A 238 A 238 364 245 35 35 388.3083771613 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) -0.0177710814 0.000000 1.001457 0.000000 0.961417 1.580154 0.000000 3.498551 3.204482 4.351622 0.000000 2.634890 1.644335 3.138098 3.078002 0.000000 2.949989 2.090127 3.568873 2.294929 0.980211 0.000000 4.576868 4.395507 5.370693 4.524589 4.474939 4.679184 0.000000 3.871602 3.871025 4.669730 4.147172 4.284095 4.472439 0.987715 0.000000 3.116546 2.194328 3.724767 3.244024 0.972381 1.506331 3.749463 3.735311 0.000000 5.403475 5.296326 6.203558 5.136402 5.404599 5.545343 0.960635 1.564692 4.673733 0.000000 3.934000 3.401434 4.748260 0.971263 2.776627 1.885134 4.660876 4.468565 2.865349 5.314457 0.000000 4.122380 3.537504 4.993161 1.547652 2.788029 2.106045 3.897450 3.863016 2.538892 4.528096 0.970724 0.000000 4.446672 3.758793 5.256385 3.336813 2.863502 2.837861 2.693411 3.086112 2.008115 3.407543 2.906227 2.023048 0.000000 5.347654 4.606514 6.117630 4.134672 3.528843 3.524091 3.195645 3.789111 2.636099 3.778432 3.574018 2.677688 0.961513 0.000000 4.422455 3.903126 5.255124 3.664627 3.385921 3.468559 1.717871 2.228414 2.535434 2.432091 3.471655 2.591249 0.986865 1.562011 0.000000 2.747599 3.065485 3.522020 1.960606 3.878471 3.437180 4.742423 4.003549 4.189181 5.292152 2.895868 3.303757 4.575000 5.502513 4.550769 0.000000 3.380108 3.798509 4.002972 2.575956 4.657235 4.157003 5.647343 4.881042 5.061241 6.140777 3.511073 4.056425 5.487875 6.398946 5.489124 0.961738 0.000000 1.835394 2.273337 2.553817 2.365876 3.364970 3.109665 4.789330 4.019081 3.805840 5.456357 3.146790 3.554764 4.590200 5.537935 4.590823 0.979892 1.561775 0.000000 2.846417 3.259187 3.598804 3.809963 4.260036 4.389502 2.699574 1.717863 4.087499 3.174764 4.429860 4.174190 4.102944 4.982608 3.507069 2.889483 3.645127 2.796730 0.000000 2.902828 3.325482 3.731960 3.162123 4.278007 4.194914 3.194784 2.284612 4.210309 3.619264 3.913909 3.791321 4.178047 5.092913 3.714853 2.067871 2.783339 2.230227 0.969603 0.000000 1.960250 2.457147 2.655591 3.773408 3.673070 3.931211 3.158638 2.260065 3.645742 3.815943 4.342513 4.193702 4.131141 5.038408 3.684085 2.825481 3.593101 2.406355 0.973056 1.513719 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:1.7447,-.5955,1.3945;1.2475,.2648,1.5189;2.3294,-.698,2.1508;.9271,1.0878,-1.5615;.4227,1.6836,1.4158;.6673,2.0092,.5242;-2.55,-1.3482,.003;-1.6579,-1.7708,-.0302;-.531,1.5318,1.3021;-3.1334,-1.8866,-.5379;.4809,1.9241,-1.3498;-.4557,1.6987,-1.2302;-2.0245,1.2934,-.0189;-2.8169,1.8362,.0251;-2.3275,.3546,-.0451;1.9313,-.5824,-1.3467;2.7533,-.7091,-1.8296;2.1575,-.5612,-.3935;-.0195,-2.286,-.0656;.4732,-1.9555,-.8326;.4826,-1.9146,.6806; 1.1920076 1.0713503 0.8190123 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= 5.25D-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 -535.321602610409 -535.321602610 1 5.336096799592e+02 -2.042974104883e+03 5.857522162333e+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 1.58D+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= 1.34D+00 2.16D-01. 63 vectors produced by pass 2 Test12= 1.08D-14 1.52D-09 XBig12= 1.30D-02 1.23D-02. 63 vectors produced by pass 3 Test12= 1.08D-14 1.52D-09 XBig12= 3.56D-05 8.38D-04. 63 vectors produced by pass 4 Test12= 1.08D-14 1.52D-09 XBig12= 5.06D-08 2.32D-05. 33 vectors produced by pass 5 Test12= 1.08D-14 1.52D-09 XBig12= 3.80D-11 6.08D-07. 3 vectors produced by pass 6 Test12= 1.08D-14 1.52D-09 XBig12= 2.50D-14 2.97D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 351 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 61.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 64.752 -1.524 61.116 0.127 -0.014 58.480 74.805 -1.656 69.825 0.282 0.407 70.292 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1663S Mon Apr 24 12:24:19 2023 -19.14843 -19.14100 -19.13248 -19.12714 -19.12622 -19.11697 -19.10691 -1.04213 -1.02865 -1.02560 -1.01956 -1.00701 -1.00505 -0.99243 -0.56940 -0.55287 -0.55030 -0.53781 -0.53116 -0.52253 -0.51782 -0.43981 -0.43612 -0.43000 -0.39833 -0.39484 -0.38389 -0.36369 -0.34197 -0.34079 -0.33306 -0.32639 -0.31994 -0.31912 -0.29987 -0.00566 0.02069 0.03615 0.04464 0.07799 0.08214 0.09022 0.10682 0.11899 0.12405 0.12962 0.14135 0.15138 0.15441 0.15716 0.16707 0.17308 0.18060 0.19485 0.20255 0.20831 0.21585 0.22246 0.22970 0.23365 0.24084 0.25368 0.25460 0.25827 0.26196 0.27250 0.27906 0.28185 0.28888 0.29903 0.32102 0.33185 0.39250 0.40186 0.41087 0.44789 0.45962 0.49332 0.51012 0.51435 0.53180 0.53515 0.54481 0.56404 0.57377 0.57739 0.59164 0.60388 0.62167 0.62985 0.63588 0.90019 0.92926 0.94339 0.94853 0.95377 0.96774 0.97542 0.98812 1.00247 1.00965 1.01732 1.02471 1.03338 1.04465 1.05060 1.06160 1.07501 1.08301 1.09375 1.11099 1.11518 1.19236 1.22778 1.25604 1.26077 1.27876 1.29720 1.30646 1.31564 1.31790 1.33517 1.35187 1.37246 1.38531 1.41091 1.41580 1.42477 1.44328 1.47552 1.50356 1.53940 1.55450 1.56478 1.58162 1.60475 1.62717 1.65482 1.66835 1.68126 1.73559 1.73914 1.76279 1.79715 1.82447 1.83018 1.84636 2.00309 2.01988 2.02442 2.03504 2.11305 2.12703 2.16392 2.19050 2.20796 2.28813 2.30166 2.32589 2.34954 2.39102 2.45791 2.46031 2.46792 2.48974 2.57902 2.61843 2.63511 2.64481 2.68944 2.70454 2.72136 2.74383 2.80551 2.84760 3.04564 3.06728 3.08159 3.10304 3.11101 3.12396 3.12845 3.13364 3.13681 3.15652 3.15967 3.17857 3.18421 3.20396 3.28563 3.30317 3.30484 3.31191 3.34621 3.37806 3.39370 3.64776 3.67027 3.69053 3.70484 3.72672 3.74192 3.79606 3.88060 3.88985 3.89618 3.90470 3.91270 3.92612 3.94301 4.95314 4.97998 4.99200 5.00004 5.00913 5.01618 5.05360 5.34423 5.38143 5.39676 5.41417 5.42983 5.45086 5.47343 5.61891 5.63099 5.63343 5.65278 5.65909 5.67396 5.69282 49.86203 49.87169 49.89748 49.90678 49.91161 49.91918 49.94528 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 -0.788344 0.439325 0.312919 0.368214 -0.624117 0.328109 -0.706147 0.425569 0.324729 0.277785 -0.657173 0.333272 -0.750687 0.291209 0.425744 -0.680725 0.293713 0.362387 -0.614508 0.306088 0.332640 -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 -0.036100 0.028721 -0.002794 0.044313 -0.033734 -0.024624 0.024219 -0.00000 1.52595996e-01 -7.11927475e-01 -1.71367638e-01 6.47523287e+01 -1.52355802e+00 6.11162074e+01 1.27024364e-01 -1.40120673e-02 5.84801232e+01 -4.2005 -0.0008 0.0009 0.0009 2.9686 4.8883 47.1162 58.5600 63.7315 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 47.1155 58.5588 63.7314 73.5285 82.6074 117.8264 136.2843 157.9492 175.9436 179.3299 206.1273 217.4141 250.3861 259.6959 269.8515 302.6082 310.2269 313.8501 332.6121 402.1197 416.1207 439.5172 468.6149 500.0370 531.8906 555.8872 602.1554 610.8585 667.8338 680.6043 731.0987 784.7528 823.3416 897.9948 910.5658 1096.0782 1632.4733 1654.1325 1661.6089 1664.7875 1686.6066 1716.0234 1740.7712 3107.5565 3339.6275 3419.8865 3520.5976 3543.2137 3668.4070 3676.0987 3700.8477 3740.0184 3756.0253 3882.8839 3883.1635 3885.1943 3894.3087 4.6775 6.0443 6.1549 6.0473 6.8414 4.6333 4.7680 5.0508 4.7197 5.8994 1.1856 5.4762 5.4280 1.1843 4.5680 1.4893 3.0560 3.4475 1.2588 1.0811 1.0419 1.0454 1.0399 1.0635 1.0591 1.0749 1.0493 1.0737 1.0711 1.0528 1.0590 1.0638 1.0475 1.0528 1.0775 1.0408 1.0750 1.0751 1.0729 1.0735 1.0704 1.0739 1.0691 1.0690 1.0657 1.0628 1.0616 1.0625 1.0465 1.0539 1.0651 1.0800 1.0749 1.0672 1.0669 1.0675 1.0671 0.0061 0.0122 0.0147 0.0193 0.0275 0.0379 0.0522 0.0742 0.0861 0.1118 0.0297 0.1525 0.2005 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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:.1218,2.2448,.5433;.5142,1.8947,-.3089;.1662,3.2044,.5038;1.7713,-.828,.8203;1.2357,1.0754,-1.5386;1.8519,.4779,-1.0651;-2.454,-1.3209,-.721;-2.3042,-.7333,.0586;.6274,.4326,-1.9412;-3.0669,-2.0052,-.44;2.1502,-1.0752,-.0392;1.4337,-1.5143,-.5251;-.0408,-1.4608,-1.9091;-.0429,-1.9996,-2.7055;-.9527,-1.5082,-1.5348;.9167,.2293,2.233;1.3788,.3758,3.0636;.818,1.1029,1.8003;-1.8254,.3221,1.3267;-1.1026,-.0286,1.8695;-1.4419,1.1443,.9748; 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:.1218,2.2448,.5433;.5142,1.8947,-.3089;.1662,3.2044,.5038;1.7713,-.828,.8203;1.2357,1.0754,-1.5386;1.8519,.4779,-1.0651;-2.454,-1.3209,-.721;-2.3042,-.7333,.0586;.6274,.4326,-1.9412;-3.0669,-2.0052,-.44;2.1502,-1.0752,-.0392;1.4337,-1.5143,-.5251;-.0408,-1.4608,-1.9091;-.0429,-1.9996,-2.7055;-.9527,-1.5082,-1.5348;.9167,.2293,2.233;1.3788,.3758,3.0636;.818,1.1029,1.8003;-1.8254,.3221,1.3267;-1.1026,-.0286,1.8695;-1.4419,1.1443,.9748; 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/ CONF84 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 35 388.3083771613 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) -0.0177710814 0.000000 1.001457 0.000000 0.961417 1.580154 0.000000 3.498551 3.204482 4.351622 0.000000 2.634890 1.644335 3.138098 3.078002 0.000000 2.949989 2.090127 3.568873 2.294929 0.980211 0.000000 4.576868 4.395507 5.370693 4.524589 4.474939 4.679184 0.000000 3.871602 3.871025 4.669730 4.147172 4.284095 4.472439 0.987715 0.000000 3.116546 2.194328 3.724767 3.244024 0.972381 1.506331 3.749463 3.735311 0.000000 5.403475 5.296326 6.203558 5.136402 5.404599 5.545343 0.960635 1.564692 4.673733 0.000000 3.934000 3.401434 4.748260 0.971263 2.776627 1.885134 4.660876 4.468565 2.865349 5.314457 0.000000 4.122380 3.537504 4.993161 1.547652 2.788029 2.106045 3.897450 3.863016 2.538892 4.528096 0.970724 0.000000 4.446672 3.758793 5.256385 3.336813 2.863502 2.837861 2.693411 3.086112 2.008115 3.407543 2.906227 2.023048 0.000000 5.347654 4.606514 6.117630 4.134672 3.528843 3.524091 3.195645 3.789111 2.636099 3.778432 3.574018 2.677688 0.961513 0.000000 4.422455 3.903126 5.255124 3.664627 3.385921 3.468559 1.717871 2.228414 2.535434 2.432091 3.471655 2.591249 0.986865 1.562011 0.000000 2.747599 3.065485 3.522020 1.960606 3.878471 3.437180 4.742423 4.003549 4.189181 5.292152 2.895868 3.303757 4.575000 5.502513 4.550769 0.000000 3.380108 3.798509 4.002972 2.575956 4.657235 4.157003 5.647343 4.881042 5.061241 6.140777 3.511073 4.056425 5.487875 6.398946 5.489124 0.961738 0.000000 1.835394 2.273337 2.553817 2.365876 3.364970 3.109665 4.789330 4.019081 3.805840 5.456357 3.146790 3.554764 4.590200 5.537935 4.590823 0.979892 1.561775 0.000000 2.846417 3.259187 3.598804 3.809963 4.260036 4.389502 2.699574 1.717863 4.087499 3.174764 4.429860 4.174190 4.102944 4.982608 3.507069 2.889483 3.645127 2.796730 0.000000 2.902828 3.325482 3.731960 3.162123 4.278007 4.194914 3.194784 2.284612 4.210309 3.619264 3.913909 3.791321 4.178047 5.092913 3.714853 2.067871 2.783339 2.230227 0.969603 0.000000 1.960250 2.457147 2.655591 3.773408 3.673070 3.931211 3.158638 2.260065 3.645742 3.815943 4.342513 4.193702 4.131141 5.038408 3.684085 2.825481 3.593101 2.406355 0.973056 1.513719 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:1.7447,-.5955,1.3945;1.2475,.2648,1.5189;2.3294,-.698,2.1508;.9271,1.0878,-1.5615;.4227,1.6836,1.4158;.6673,2.0092,.5242;-2.55,-1.3482,.003;-1.6579,-1.7708,-.0302;-.531,1.5318,1.3021;-3.1334,-1.8866,-.5379;.4809,1.9241,-1.3498;-.4557,1.6987,-1.2302;-2.0245,1.2934,-.0189;-2.8169,1.8362,.0251;-2.3275,.3546,-.0451;1.9313,-.5824,-1.3467;2.7533,-.7091,-1.8296;2.1575,-.5612,-.3935;-.0195,-2.286,-.0656;.4732,-1.9555,-.8326;.4826,-1.9146,.6806; 1.1920076 1.0713503 0.8190123 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= 5.25D-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 -535.321602610411 -535.321602610 1 5.336096839140e+02 -2.042974105612e+03 5.857522130075e+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. PT31.800S Mon Apr 24 12:24:23 2023 -19.14843 -19.14100 -19.13248 -19.12714 -19.12622 -19.11697 -19.10691 -1.04213 -1.02865 -1.02560 -1.01956 -1.00701 -1.00505 -0.99243 -0.56940 -0.55287 -0.55030 -0.53781 -0.53116 -0.52253 -0.51782 -0.43981 -0.43612 -0.43000 -0.39833 -0.39484 -0.38389 -0.36369 -0.34197 -0.34079 -0.33306 -0.32639 -0.31994 -0.31912 -0.29987 -0.00566 0.02069 0.03615 0.04464 0.07799 0.08214 0.09022 0.10682 0.11899 0.12405 0.12962 0.14135 0.15138 0.15441 0.15716 0.16707 0.17308 0.18060 0.19485 0.20255 0.20831 0.21585 0.22246 0.22970 0.23365 0.24084 0.25368 0.25460 0.25827 0.26196 0.27250 0.27906 0.28185 0.28888 0.29903 0.32102 0.33185 0.39250 0.40186 0.41087 0.44789 0.45962 0.49332 0.51012 0.51435 0.53180 0.53515 0.54481 0.56404 0.57377 0.57739 0.59164 0.60388 0.62167 0.62985 0.63588 0.90019 0.92926 0.94339 0.94853 0.95377 0.96774 0.97542 0.98812 1.00247 1.00965 1.01732 1.02471 1.03338 1.04465 1.05060 1.06160 1.07501 1.08301 1.09375 1.11099 1.11518 1.19236 1.22778 1.25604 1.26077 1.27876 1.29720 1.30646 1.31564 1.31790 1.33517 1.35187 1.37246 1.38531 1.41091 1.41580 1.42477 1.44328 1.47552 1.50356 1.53940 1.55450 1.56478 1.58162 1.60475 1.62717 1.65482 1.66835 1.68126 1.73559 1.73914 1.76279 1.79715 1.82447 1.83018 1.84636 2.00309 2.01988 2.02442 2.03504 2.11305 2.12703 2.16392 2.19050 2.20796 2.28813 2.30166 2.32589 2.34954 2.39102 2.45791 2.46031 2.46792 2.48974 2.57902 2.61843 2.63511 2.64481 2.68944 2.70454 2.72136 2.74383 2.80551 2.84760 3.04564 3.06728 3.08159 3.10304 3.11101 3.12396 3.12845 3.13364 3.13681 3.15652 3.15967 3.17857 3.18421 3.20396 3.28563 3.30317 3.30484 3.31191 3.34621 3.37806 3.39370 3.64776 3.67027 3.69053 3.70484 3.72672 3.74192 3.79606 3.88060 3.88985 3.89618 3.90470 3.91270 3.92612 3.94301 4.95314 4.97998 4.99200 5.00004 5.00913 5.01618 5.05360 5.34423 5.38143 5.39676 5.41417 5.42983 5.45086 5.47343 5.61891 5.63099 5.63343 5.65278 5.65909 5.67396 5.69282 49.86203 49.87169 49.89748 49.90678 49.91161 49.91918 49.94528 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 -0.788344 0.439325 0.312919 0.368214 -0.624117 0.328109 -0.706147 0.425569 0.324729 0.277785 -0.657173 0.333272 -0.750687 0.291209 0.425744 -0.680725 0.293713 0.362387 -0.614508 0.306088 0.332640 -0.00000 0.3879 -1.8095 -0.4356 1.9012 -28.4434 -56.1633 -46.2366 -6.4432 3.3837 3.1122 15.1710 -12.5489 -2.6221 -6.4432 3.3837 3.1122 1.5616 -2.0535 4.7462 -21.9325 -5.6765 -13.5750 15.9852 -20.8935 -0.2896 -6.6131 -564.8816 -779.1145 -341.7156 -36.7348 19.8785 -18.6862 21.1946 12.1194 -1.5940 -183.8938 -136.4484 -202.8655 27.6208 16.5637 -24.2116 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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/ CONF84 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3216026 RMSD=1.868e-09 Dipole=-0.4473861,0.0791333,0.5942029 Quadrupole=-8.6319199,5.4866041,3.1453157,5.6383429,4.8715599,5.5577138 PG=C01 [X(H14O7)] 0 0.1217882362 2.2448429502 0.5433144579 0 0.5142152866 1.8947474327 -0.3089476583 0 0.1662337768 3.2044186971 0.5037985408 0 1.7713467207 -0.8279561778 0.8203041704 0 1.2357455652 1.0754444349 -1.5385714609 0 1.8518933548 0.4779147551 -1.0651436854 0 -2.4539716297 -1.3209297419 -0.7209819858 0 -2.3041783913 -0.7332534363 0.0586207555 0 0.6273717723 0.4325803974 -1.9412277742 0 -3.0668533546 -2.0052303634 -0.4400402785 0 2.1502118672 -1.0751826543 -0.0391681777 0 1.4337477676 -1.5143089704 -0.5251226659 0 -0.0408385138 -1.4608263751 -1.9091241584 0 -0.0429024463 -1.9996334573 -2.7054846367 0 -0.9527090341 -1.5081801675 -1.5347560434 0 0.9166821756 0.2293054795 2.2330044402 0 1.3788377835 0.3758457089 3.0635936537 0 0.8180331567 1.1029119716 1.8002586704 0 -1.8254142898 0.3221321469 1.3266905289 0 -1.1025712275 -0.0286374122 1.8694511437 0 -1.4419181068 1.1442703596 0.9747577327 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:.1218,2.2448,.5433;.5142,1.8947,-.3089;.1662,3.2044,.5038;1.7713,-.828,.8203;1.2357,1.0754,-1.5386;1.8519,.4779,-1.0651;-2.454,-1.3209,-.721;-2.3042,-.7333,.0586;.6274,.4326,-1.9412;-3.0669,-2.0052,-.44;2.1502,-1.0752,-.0392;1.4337,-1.5143,-.5251;-.0408,-1.4608,-1.9091;-.0429,-1.9996,-2.7055;-.9527,-1.5082,-1.5348;.9167,.2293,2.233;1.3788,.3758,3.0636;.818,1.1029,1.8003;-1.8254,.3221,1.3267;-1.1026,-.0286,1.8695;-1.4419,1.1443,.9748; 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/ CONF84 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 35 388.3083771613 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) -0.0177710814 0.000000 1.001457 0.000000 0.961417 1.580154 0.000000 3.498551 3.204482 4.351622 0.000000 2.634890 1.644335 3.138098 3.078002 0.000000 2.949989 2.090127 3.568873 2.294929 0.980211 0.000000 4.576868 4.395507 5.370693 4.524589 4.474939 4.679184 0.000000 3.871602 3.871025 4.669730 4.147172 4.284095 4.472439 0.987715 0.000000 3.116546 2.194328 3.724767 3.244024 0.972381 1.506331 3.749463 3.735311 0.000000 5.403475 5.296326 6.203558 5.136402 5.404599 5.545343 0.960635 1.564692 4.673733 0.000000 3.934000 3.401434 4.748260 0.971263 2.776627 1.885134 4.660876 4.468565 2.865349 5.314457 0.000000 4.122380 3.537504 4.993161 1.547652 2.788029 2.106045 3.897450 3.863016 2.538892 4.528096 0.970724 0.000000 4.446672 3.758793 5.256385 3.336813 2.863502 2.837861 2.693411 3.086112 2.008115 3.407543 2.906227 2.023048 0.000000 5.347654 4.606514 6.117630 4.134672 3.528843 3.524091 3.195645 3.789111 2.636099 3.778432 3.574018 2.677688 0.961513 0.000000 4.422455 3.903126 5.255124 3.664627 3.385921 3.468559 1.717871 2.228414 2.535434 2.432091 3.471655 2.591249 0.986865 1.562011 0.000000 2.747599 3.065485 3.522020 1.960606 3.878471 3.437180 4.742423 4.003549 4.189181 5.292152 2.895868 3.303757 4.575000 5.502513 4.550769 0.000000 3.380108 3.798509 4.002972 2.575956 4.657235 4.157003 5.647343 4.881042 5.061241 6.140777 3.511073 4.056425 5.487875 6.398946 5.489124 0.961738 0.000000 1.835394 2.273337 2.553817 2.365876 3.364970 3.109665 4.789330 4.019081 3.805840 5.456357 3.146790 3.554764 4.590200 5.537935 4.590823 0.979892 1.561775 0.000000 2.846417 3.259187 3.598804 3.809963 4.260036 4.389502 2.699574 1.717863 4.087499 3.174764 4.429860 4.174190 4.102944 4.982608 3.507069 2.889483 3.645127 2.796730 0.000000 2.902828 3.325482 3.731960 3.162123 4.278007 4.194914 3.194784 2.284612 4.210309 3.619264 3.913909 3.791321 4.178047 5.092913 3.714853 2.067871 2.783339 2.230227 0.969603 0.000000 1.960250 2.457147 2.655591 3.773408 3.673070 3.931211 3.158638 2.260065 3.645742 3.815943 4.342513 4.193702 4.131141 5.038408 3.684085 2.825481 3.593101 2.406355 0.973056 1.513719 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:1.7447,-.5955,1.3945;1.2475,.2648,1.5189;2.3294,-.698,2.1508;.9271,1.0878,-1.5615;.4227,1.6836,1.4158;.6673,2.0092,.5242;-2.55,-1.3482,.003;-1.6579,-1.7708,-.0302;-.531,1.5318,1.3021;-3.1334,-1.8866,-.5379;.4809,1.9241,-1.3498;-.4557,1.6987,-1.2302;-2.0245,1.2934,-.0189;-2.8169,1.8362,.0251;-2.3275,.3546,-.0451;1.9313,-.5824,-1.3467;2.7533,-.7091,-1.8296;2.1575,-.5612,-.3935;-.0195,-2.286,-.0656;.4732,-1.9555,-.8326;.4826,-1.9146,.6806; 1.1920076 1.0713503 0.8190123 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= 5.25D-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 -535.321602610412 -535.321602610 1 5.336096839140e+02 -2.042974105612e+03 5.857522130075e+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 7.2021 172.15 0.0323 0.000 35 36 0.69857 -535.056929292 2 Singlet-A 7.6462 162.15 0.0159 0.000 32 37 -0.12051 33 36 -0.12892 34 36 0.65539 34 37 0.12937 3 Singlet-A 7.7247 160.50 0.0527 0.000 33 36 0.67561 34 36 0.14651 4 Singlet-A 7.8095 158.76 0.0118 0.000 32 36 0.65493 32 37 0.10796 34 37 -0.16482 5 Singlet-A 7.9599 155.76 0.0204 0.000 29 36 0.17297 30 36 -0.11671 31 36 0.25350 35 37 0.59831 6 Singlet-A 8.0088 154.81 0.0385 0.000 29 36 0.11251 30 36 -0.13057 31 36 0.52783 31 37 0.20195 35 37 -0.33652 7 Singlet-A 8.0572 153.88 0.0250 0.000 29 36 -0.13929 30 36 0.60172 30 37 -0.13103 30 38 -0.10427 31 36 0.18462 31 37 0.15043 8 Singlet-A 8.1217 152.66 0.1278 0.000 29 36 0.60459 29 37 -0.15782 30 36 0.20847 30 38 -0.12911 31 36 -0.11510 9 Singlet-A 8.4017 147.57 0.0028 0.000 32 36 0.21799 32 37 -0.14921 33 37 -0.23321 34 36 -0.17376 34 37 0.50611 34 39 -0.11259 35 38 -0.21104 10 Singlet-A 8.4222 147.21 0.0003 0.000 33 37 0.11974 34 37 0.23714 35 38 0.62438 11 Singlet-A 8.5183 145.55 0.0020 0.000 28 36 0.10332 32 37 0.10115 33 37 0.59669 34 37 0.23578 35 38 -0.19017 12 Singlet-A 8.6213 143.81 0.0219 0.000 31 36 -0.23812 31 37 0.29676 32 37 0.48184 33 37 -0.18802 34 39 -0.19905 13 Singlet-A 8.6831 142.79 0.0129 0.000 31 37 -0.14948 32 37 0.18763 35 39 0.61411 14 Singlet-A 8.6883 142.70 0.0323 0.000 31 36 -0.17188 31 37 0.35590 32 37 -0.35410 32 39 0.18569 34 37 -0.15442 34 39 -0.17575 35 39 0.29064 15 Singlet-A 8.8495 140.10 0.0040 0.000 28 36 0.52617 31 37 -0.16792 33 38 0.23145 34 37 -0.14792 34 38 0.17316 34 39 -0.17630 16 Singlet-A 8.9046 139.24 0.0148 0.000 28 36 -0.31100 30 38 0.11630 32 38 0.11837 33 38 0.39258 34 38 0.41915 17 Singlet-A 8.9083 139.18 0.0145 0.000 28 36 0.19328 31 37 0.31063 31 39 0.13468 33 38 0.28945 33 39 -0.15310 34 37 0.10035 34 39 0.43300 18 Singlet-A 8.9463 138.59 0.0007 0.000 28 36 -0.14177 29 36 -0.13814 29 37 -0.22564 30 38 -0.18727 32 38 -0.28692 33 38 0.36725 34 38 -0.33084 34 39 -0.10316 19 Singlet-A 9.0010 137.74 0.0043 0.000 27 36 0.11624 29 36 0.19398 29 37 0.47004 29 38 -0.19964 30 38 0.19109 32 38 -0.12312 33 38 0.16876 34 38 -0.22911 34 39 -0.12511 20 Singlet-A 9.0321 137.27 0.0041 0.000 28 36 0.11797 29 38 0.19898 30 36 0.20688 30 37 0.42717 30 38 0.39641 34 38 -0.16561 PT1604.400S Mon Apr 24 12:27:46 2023 -19.14843 -19.14100 -19.13248 -19.12714 -19.12622 -19.11697 -19.10691 -1.04213 -1.02865 -1.02560 -1.01956 -1.00701 -1.00505 -0.99243 -0.56940 -0.55287 -0.55030 -0.53781 -0.53116 -0.52253 -0.51782 -0.43981 -0.43612 -0.43000 -0.39833 -0.39484 -0.38389 -0.36369 -0.34197 -0.34079 -0.33306 -0.32639 -0.31994 -0.31912 -0.29987 -0.00566 0.02069 0.03615 0.04464 0.07799 0.08214 0.09022 0.10682 0.11899 0.12405 0.12962 0.14135 0.15138 0.15441 0.15716 0.16707 0.17308 0.18060 0.19485 0.20255 0.20831 0.21585 0.22246 0.22970 0.23365 0.24084 0.25368 0.25460 0.25827 0.26196 0.27250 0.27906 0.28185 0.28888 0.29903 0.32102 0.33185 0.39250 0.40186 0.41087 0.44789 0.45962 0.49332 0.51012 0.51435 0.53180 0.53515 0.54481 0.56404 0.57377 0.57739 0.59164 0.60388 0.62167 0.62985 0.63588 0.90019 0.92926 0.94339 0.94853 0.95377 0.96774 0.97542 0.98812 1.00247 1.00965 1.01732 1.02471 1.03338 1.04465 1.05060 1.06160 1.07501 1.08301 1.09375 1.11099 1.11518 1.19236 1.22778 1.25604 1.26077 1.27876 1.29720 1.30646 1.31564 1.31790 1.33517 1.35187 1.37246 1.38531 1.41091 1.41580 1.42477 1.44328 1.47552 1.50356 1.53940 1.55450 1.56478 1.58162 1.60475 1.62717 1.65482 1.66835 1.68126 1.73559 1.73914 1.76279 1.79715 1.82447 1.83018 1.84636 2.00309 2.01988 2.02442 2.03504 2.11305 2.12703 2.16392 2.19050 2.20796 2.28813 2.30166 2.32589 2.34954 2.39102 2.45791 2.46031 2.46792 2.48974 2.57902 2.61843 2.63511 2.64481 2.68944 2.70454 2.72136 2.74383 2.80551 2.84760 3.04564 3.06728 3.08159 3.10304 3.11101 3.12396 3.12845 3.13364 3.13681 3.15652 3.15967 3.17857 3.18421 3.20396 3.28563 3.30317 3.30484 3.31191 3.34621 3.37806 3.39370 3.64776 3.67027 3.69053 3.70484 3.72672 3.74192 3.79606 3.88060 3.88985 3.89618 3.90470 3.91270 3.92612 3.94301 4.95314 4.97998 4.99200 5.00004 5.00913 5.01618 5.05360 5.34423 5.38143 5.39676 5.41417 5.42983 5.45086 5.47343 5.61891 5.63099 5.63343 5.65278 5.65909 5.67396 5.69282 49.86203 49.87169 49.89748 49.90678 49.91161 49.91918 49.94528 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 -0.788344 0.439325 0.312919 0.368214 -0.624117 0.328109 -0.706147 0.425569 0.324729 0.277785 -0.657173 0.333272 -0.750687 0.291209 0.425744 -0.680725 0.293713 0.362387 -0.614508 0.306088 0.332640 -0.00000 0.3879 -1.8095 -0.4356 1.9012 -28.4434 -56.1633 -46.2366 -6.4432 3.3837 3.1122 15.1710 -12.5489 -2.6221 -6.4432 3.3837 3.1122 1.5616 -2.0535 4.7462 -21.9325 -5.6765 -13.5750 15.9852 -20.8935 -0.2896 -6.6131 -564.8816 -779.1145 -341.7156 -36.7348 19.8785 -18.6862 21.1946 12.1194 -1.5940 -183.8938 -136.4484 -202.8655 27.6208 16.5637 -24.2116 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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/ CONF84 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3216026 RMSD=1.868e-09 PG=C01 [X(H14O7)] 0 0.1217882362 2.2448429502 0.5433144579 0 0.5142152866 1.8947474327 -0.3089476583 0 0.1662337768 3.2044186971 0.5037985408 0 1.7713467207 -0.8279561778 0.8203041704 0 1.2357455652 1.0754444349 -1.5385714609 0 1.8518933548 0.4779147551 -1.0651436854 0 -2.4539716297 -1.3209297419 -0.7209819858 0 -2.3041783913 -0.7332534363 0.0586207555 0 0.6273717723 0.4325803974 -1.9412277742 0 -3.0668533546 -2.0052303634 -0.4400402785 0 2.1502118672 -1.0751826543 -0.0391681777 0 1.4337477676 -1.5143089704 -0.5251226659 0 -0.0408385138 -1.4608263751 -1.9091241584 0 -0.0429024463 -1.9996334573 -2.7054846367 0 -0.9527090341 -1.5081801675 -1.5347560434 0 0.9166821756 0.2293054795 2.2330044402 0 1.3788377835 0.3758457089 3.0635936537 0 0.8180331567 1.1029119716 1.8002586704 0 -1.8254142898 0.3221321469 1.3266905289 0 -1.1025712275 -0.0286374122 1.8694511437 0 -1.4419181068 1.1442703596 0.9747577327 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:.1218,2.2448,.5433;.5142,1.8947,-.3089;.1662,3.2044,.5038;1.7713,-.828,.8203;1.2357,1.0754,-1.5386;1.8519,.4779,-1.0651;-2.454,-1.3209,-.721;-2.3042,-.7333,.0586;.6274,.4326,-1.9412;-3.0669,-2.0052,-.44;2.1502,-1.0752,-.0392;1.4337,-1.5143,-.5251;-.0408,-1.4608,-1.9091;-.0429,-1.9996,-2.7055;-.9527,-1.5082,-1.5348;.9167,.2293,2.233;1.3788,.3758,3.0636;.818,1.1029,1.8003;-1.8254,.3221,1.3267;-1.1026,-.0286,1.8695;-1.4419,1.1443,.9748; 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/ CONF84 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 35 388.3083771613 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) -0.0177710814 0.000000 1.001457 0.000000 0.961417 1.580154 0.000000 3.498551 3.204482 4.351622 0.000000 2.634890 1.644335 3.138098 3.078002 0.000000 2.949989 2.090127 3.568873 2.294929 0.980211 0.000000 4.576868 4.395507 5.370693 4.524589 4.474939 4.679184 0.000000 3.871602 3.871025 4.669730 4.147172 4.284095 4.472439 0.987715 0.000000 3.116546 2.194328 3.724767 3.244024 0.972381 1.506331 3.749463 3.735311 0.000000 5.403475 5.296326 6.203558 5.136402 5.404599 5.545343 0.960635 1.564692 4.673733 0.000000 3.934000 3.401434 4.748260 0.971263 2.776627 1.885134 4.660876 4.468565 2.865349 5.314457 0.000000 4.122380 3.537504 4.993161 1.547652 2.788029 2.106045 3.897450 3.863016 2.538892 4.528096 0.970724 0.000000 4.446672 3.758793 5.256385 3.336813 2.863502 2.837861 2.693411 3.086112 2.008115 3.407543 2.906227 2.023048 0.000000 5.347654 4.606514 6.117630 4.134672 3.528843 3.524091 3.195645 3.789111 2.636099 3.778432 3.574018 2.677688 0.961513 0.000000 4.422455 3.903126 5.255124 3.664627 3.385921 3.468559 1.717871 2.228414 2.535434 2.432091 3.471655 2.591249 0.986865 1.562011 0.000000 2.747599 3.065485 3.522020 1.960606 3.878471 3.437180 4.742423 4.003549 4.189181 5.292152 2.895868 3.303757 4.575000 5.502513 4.550769 0.000000 3.380108 3.798509 4.002972 2.575956 4.657235 4.157003 5.647343 4.881042 5.061241 6.140777 3.511073 4.056425 5.487875 6.398946 5.489124 0.961738 0.000000 1.835394 2.273337 2.553817 2.365876 3.364970 3.109665 4.789330 4.019081 3.805840 5.456357 3.146790 3.554764 4.590200 5.537935 4.590823 0.979892 1.561775 0.000000 2.846417 3.259187 3.598804 3.809963 4.260036 4.389502 2.699574 1.717863 4.087499 3.174764 4.429860 4.174190 4.102944 4.982608 3.507069 2.889483 3.645127 2.796730 0.000000 2.902828 3.325482 3.731960 3.162123 4.278007 4.194914 3.194784 2.284612 4.210309 3.619264 3.913909 3.791321 4.178047 5.092913 3.714853 2.067871 2.783339 2.230227 0.969603 0.000000 1.960250 2.457147 2.655591 3.773408 3.673070 3.931211 3.158638 2.260065 3.645742 3.815943 4.342513 4.193702 4.131141 5.038408 3.684085 2.825481 3.593101 2.406355 0.973056 1.513719 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:1.7447,-.5955,1.3945;1.2475,.2648,1.5189;2.3294,-.698,2.1508;.9271,1.0878,-1.5615;.4227,1.6836,1.4158;.6673,2.0092,.5242;-2.55,-1.3482,.003;-1.6579,-1.7708,-.0302;-.531,1.5318,1.3021;-3.1334,-1.8866,-.5379;.4809,1.9241,-1.3498;-.4557,1.6987,-1.2302;-2.0245,1.2934,-.0189;-2.8169,1.8362,.0251;-2.3275,.3546,-.0451;1.9313,-.5824,-1.3467;2.7533,-.7091,-1.8296;2.1575,-.5612,-.3935;-.0195,-2.286,-.0656;.4732,-1.9555,-.8326;.4826,-1.9146,.6806; 1.1920076 1.0713503 0.8190123 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= 3.31D-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 -535.327197359499 -535.342859668725 -0.015662309227 -535.342960752211 -0.000101083485 -535.343021653696 -0.000060901485 -535.343035082278 -0.000013428582 -535.343035298094 -0.000000215816 -535.343035335354 -0.000000037260 -535.343035339717 -0.000000004363 -535.343035339742 -0.000000000025 -535.343035340 9 5.335487899375e+02 -2.043050774976e+03 5.858683436192e+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. PT496.200S Mon Apr 24 12:28:48 2023 -19.14645 -19.13897 -19.13082 -19.12619 -19.12570 -19.11645 -19.10695 -1.03921 -1.02610 -1.02309 -1.01745 -1.00494 -1.00287 -0.99055 -0.56624 -0.55037 -0.54734 -0.53546 -0.52940 -0.52083 -0.51604 -0.43853 -0.43519 -0.42922 -0.39779 -0.39412 -0.38427 -0.36388 -0.34087 -0.33935 -0.33223 -0.32589 -0.31970 -0.31897 -0.30037 -0.00605 0.01983 0.03545 0.04391 0.07701 0.08144 0.08947 0.10679 0.11779 0.12405 0.12972 0.14047 0.15019 0.15361 0.15634 0.16554 0.17097 0.17884 0.19208 0.19983 0.20655 0.21342 0.22064 0.22735 0.23179 0.23908 0.25072 0.25271 0.25526 0.25875 0.26822 0.27400 0.27951 0.28447 0.29446 0.31716 0.32289 0.37250 0.38977 0.39563 0.42272 0.43688 0.46435 0.47546 0.48796 0.49212 0.50101 0.50846 0.52520 0.53013 0.53596 0.54553 0.55949 0.56454 0.58029 0.58656 0.59219 0.60786 0.62348 0.64862 0.68036 0.68552 0.69164 0.71136 0.72362 0.74708 0.77490 0.77835 0.78140 0.79795 0.80970 0.81457 0.82398 0.83558 0.84918 0.85506 0.85976 0.87085 0.88005 0.88685 0.90284 0.90990 0.91988 0.92831 0.93461 0.94435 0.95368 0.96256 0.97435 0.98077 0.99327 1.00508 1.01978 1.02232 1.03169 1.03324 1.06007 1.06772 1.07200 1.08028 1.09422 1.10336 1.12213 1.12297 1.13253 1.14561 1.15927 1.16408 1.18122 1.18627 1.19780 1.20809 1.22519 1.23688 1.24510 1.24899 1.27234 1.27788 1.29803 1.30665 1.33051 1.33802 1.35777 1.36135 1.37677 1.38309 1.39313 1.42271 1.45243 1.48164 1.49155 1.49915 1.51624 1.53744 1.54284 1.56102 1.57950 1.58653 1.61711 1.63913 1.65792 1.69597 1.71913 1.73403 1.77098 1.79423 1.86248 1.87483 1.89191 1.89762 1.91121 1.95205 1.99418 2.00434 2.04506 2.07875 2.16459 2.19434 2.20302 2.25191 2.27199 2.64863 2.67399 2.68023 2.71223 2.71625 2.75221 2.77022 2.80123 2.81745 2.85918 2.87747 2.90146 2.93072 2.95932 3.07223 3.09663 3.11337 3.11709 3.16557 3.17587 3.20738 3.21399 3.23796 3.26788 3.29039 3.31254 3.32734 3.33899 3.36036 3.37161 3.39049 3.40393 3.40879 3.41752 3.43008 3.43494 3.44613 3.46331 3.47564 3.48410 3.48949 3.50250 3.50555 3.51466 3.52818 3.53982 3.55872 3.58132 3.62884 3.77268 3.79614 3.80881 3.82597 3.87017 3.93017 3.95545 3.99269 4.00204 4.01724 4.04883 4.07033 4.10499 4.11672 4.12885 4.13686 4.15398 4.19814 4.21215 4.24662 4.27772 4.31635 4.33125 4.33929 4.35752 4.37814 4.39798 4.40314 4.60851 4.63600 4.64225 4.64523 4.67052 4.71114 4.72973 4.81051 4.82579 4.83990 4.84441 4.86043 4.87514 4.88875 5.02392 5.04055 5.05195 5.08672 5.08743 5.09207 5.11838 5.14372 5.17355 5.17618 5.19331 5.20222 5.21536 5.22780 5.23986 5.24725 5.25313 5.26107 5.26904 5.27600 5.30318 5.31332 5.32850 5.35338 5.37149 5.38923 5.39606 5.41536 5.42219 5.44957 5.45924 5.47985 5.48572 5.49956 5.51244 5.53330 5.53469 5.57070 5.57536 5.58408 5.59820 5.60073 5.60920 5.62144 5.64002 5.64886 5.67145 5.72828 5.73512 5.74784 5.75402 5.77256 5.79909 5.80700 5.84750 5.87637 6.90357 6.93761 6.97155 6.97976 6.98835 6.99684 7.00730 7.02780 7.02958 7.04758 7.06755 7.06937 7.08808 7.12004 14.33697 14.34493 14.35460 14.36103 14.37578 14.38815 14.39495 14.40151 14.40682 14.41243 14.41554 14.42444 14.42655 14.43654 14.44781 14.45309 14.45869 14.47587 14.48189 14.49228 14.50544 14.65624 14.65803 14.66182 14.67284 14.67365 14.68340 14.73020 15.03625 15.04847 15.05767 15.06541 15.09661 15.10042 15.10518 49.97331 50.00707 50.01303 50.03019 50.03340 50.04477 50.07008 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 -0.753804 0.505038 0.264450 0.356630 -0.642246 0.327486 -0.707860 0.471802 0.298949 0.230968 -0.659875 0.318727 -0.681301 0.242438 0.453535 -0.633879 0.251749 0.371267 -0.632428 0.297518 0.320836 -0.00000 0.3784 -1.6962 -0.3916 1.7814 -28.8736 -55.0717 -45.8025 -6.0713 3.1102 2.9510 14.3757 -11.8225 -2.5532 -6.0713 3.1102 2.9510 0.5899 -1.2134 4.7416 -20.9354 -5.3847 -12.8724 16.1396 -19.9575 -0.5737 -6.4674 -568.7257 -767.2187 -339.7134 -34.8930 18.6508 -16.6358 18.9570 11.1265 -0.7600 -184.3997 -136.2299 -199.3911 26.3713 15.8729 -23.1826 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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/ CONF84 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3430353 RMSD=6.453e-09 Dipole=-0.4178533,0.0828147,0.5565617 Quadrupole=-8.1089278,5.0967262,3.0122016,5.3377604,4.6217475,5.2752607 PG=C01 [X(H14O7)] 0 0.1217882362 2.2448429502 0.5433144579 0 0.5142152866 1.8947474327 -0.3089476583 0 0.1662337768 3.2044186971 0.5037985408 0 1.7713467207 -0.8279561778 0.8203041704 0 1.2357455652 1.0754444349 -1.5385714609 0 1.8518933548 0.4779147551 -1.0651436854 0 -2.4539716297 -1.3209297419 -0.7209819858 0 -2.3041783913 -0.7332534363 0.0586207555 0 0.6273717723 0.4325803974 -1.9412277742 0 -3.0668533546 -2.0052303634 -0.4400402785 0 2.1502118672 -1.0751826543 -0.0391681777 0 1.4337477676 -1.5143089704 -0.5251226659 0 -0.0408385138 -1.4608263751 -1.9091241584 0 -0.0429024463 -1.9996334573 -2.7054846367 0 -0.9527090341 -1.5081801675 -1.5347560434 0 0.9166821756 0.2293054795 2.2330044402 0 1.3788377835 0.3758457089 3.0635936537 0 0.8180331567 1.1029119716 1.8002586704 0 -1.8254142898 0.3221321469 1.3266905289 0 -1.1025712275 -0.0286374122 1.8694511437 0 -1.4419181068 1.1442703596 0.9747577327