Gaussian 16 GINC-GARGANTA LAMSABHI Optimization 7H2O-solo/ CONF57 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:-2.4836,.4521,.7078;-3.1321,.7755,1.3342;-1.7224,1.0781,.7423;.5346,1.5237,-1.1345;-.1929,1.8118,.8136;-.0026,2.6211,1.2912;-1.0867,-.9764,-1.882;-1.8958,-.4827,-1.7278;.4056,1.0991,1.1967;-.9445,-1.4518,-1.0501;.8994,.9916,-1.8532;.2329,.2928,-1.9939;2.8696,-.2248,-.493;3.062,-1.0618,-.9174;2.238,.2421,-1.0909;-1.0286,-1.7998,.8815;-1.458,-2.5807,1.2331;-1.6645,-1.0554,.9659;1.2539,-.1635,1.6595;1.94,-.2627,.959;.6437,-.9039,1.534; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071365/Gau-38395.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071365/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/gas/CONF57/ #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/ CONF57 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 3 4 5 5 7 7 7 9 10 11 11 13 13 13 16 16 19 19 2 3 18 5 11 6 9 8 10 12 19 16 12 15 14 15 20 17 18 20 21 0.9579 0.9862 1.7349 1.6979 0.9658 0.9588 1.0064 0.9603 0.9686 1.8343 1.5899 1.9645 0.9759 1.7131 0.958 0.9871 1.7244 0.9581 0.9827 0.9856 0.9676 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 3 6 8 8 10 7 4 4 12 14 14 15 10 10 17 1 9 9 20 1 1 1 5 5 5 7 7 7 10 11 11 11 13 13 13 16 16 16 18 19 19 19 3 18 18 6 9 9 10 12 12 16 12 15 15 15 20 20 17 18 18 16 20 21 21 106.5778 121.0418 100.4826 124.3638 104.2261 106.8606 103.7724 105.0857 106.6453 157.6878 104.1154 101.8325 106.5301 105.8659 117.5216 100.1094 121.6359 88.7393 107.2101 161.9764 104.1468 103.5016 105.6484 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 1 5 7 11 13 1 5 7 11 13 3 9 12 15 20 3 9 12 15 20 5 19 11 13 19 5 19 11 13 19 7 7 3 9 4 7 7 3 9 4 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 171.7228 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 172.1555 168.9376 168.6332 166.3767 191.2802 181.2327 175.1295 174.8016 178.4972 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 2 2 18 18 2 3 3 3 6 6 8 12 8 8 10 10 7 7 4 4 12 12 14 14 15 15 10 17 1 1 1 1 1 1 5 5 5 5 7 7 7 7 7 7 10 10 11 11 11 11 13 13 13 13 16 16 5 5 5 5 18 18 19 19 19 19 10 10 11 11 11 11 16 16 13 13 13 13 19 19 19 19 18 18 6 9 6 9 16 16 20 21 20 21 16 16 4 15 4 15 17 18 14 20 14 20 9 21 9 21 1 1 -9.2983 111.2033 -134.171 -13.6694 -168.4318 -51.687 122.2756 13.088 -103.7342 147.0782 -28.8268 81.8422 38.8526 143.1493 -69.1821 35.1146 120.5467 11.0323 153.5708 33.4586 46.4864 -73.6258 -135.826 -30.0893 -24.2932 81.4435 -33.0993 -155.9479 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 364 245 394.2496294718 21 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 238 RedAO= T EigKep= 3.05D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Berny optimization. local minimum Step number 39 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00043 0.00131 0.00298 0.00399 0.00462 0.00464 0.00659 0.00848 0.01027 0.01209 0.01341 0.01581 0.01860 0.02198 0.02795 0.03051 0.03161 0.03681 0.03771 0.03876 0.04941 0.05232 0.05720 0.05985 0.06082 0.06874 0.07157 0.07706 0.08193 0.08788 0.09218 0.09554 0.10080 0.10801 0.11292 0.12462 0.12808 0.13557 0.13962 0.16495 0.17035 0.43803 0.46124 0.48389 0.49379 0.50047 0.51344 0.52305 0.54014 0.54800 0.55086 0.55913 0.55969 0.56061 0.56381 0.60275 1.37149 -5.56400379e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 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 1.81655 1.86734 3.49555 3.27727 1.83351 1.81743 1.89942 1.83176 1.82908 3.51296 3.07658 4.08664 1.84852 3.29003 1.81402 1.86602 3.36462 1.81716 1.84791 1.85344 1.83718 1.87431 2.27080 1.82376 2.18682 1.80247 1.86914 1.79241 1.81176 1.90396 2.41971 1.81080 1.79647 1.89686 1.87966 2.39770 1.78175 2.27880 1.51774 1.86985 2.68733 1.85969 1.85144 1.85567 2.90366 2.96912 2.90378 2.86575 2.80278 3.33031 3.16169 3.02951 3.10180 3.18018 0.27150 2.38931 -2.19840 -0.08059 3.06470 -0.97723 2.14036 0.19609 -1.79294 2.54598 -0.33122 1.58311 0.34239 2.17774 -1.51979 0.31555 2.18484 0.26403 -3.01070 0.69233 1.40146 -1.17870 -2.82841 -0.93537 -0.55485 1.33819 -0.64084 -2.93928 0.00000 0.00001 0.00002 0.00001 0.00002 0.00001 0.00003 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00002 -0.00001 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 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00021 0.00009 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00002 0.00003 0.00023 0.00000 0.00002 0.00000 0.00001 0.00008 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00009 0.00006 -0.00003 -0.00001 0.00000 0.00002 0.00002 0.00007 -0.00016 -0.00000 -0.00005 0.00001 -0.00001 -0.00028 -0.00013 0.00019 0.00006 -0.00001 -0.00010 0.00002 0.00000 0.00001 0.00000 -0.00004 0.00001 0.00006 0.00004 0.00004 -0.00001 -0.00002 0.00006 0.00005 0.00025 0.00021 0.00007 0.00003 -0.00009 0.00007 0.00003 0.00002 -0.00000 -0.00001 0.00000 0.00006 -0.00007 -0.00013 -0.00012 -0.00018 0.00020 0.00011 -0.00046 0.00008 -0.00045 0.00009 0.00053 0.00055 -0.00009 -0.00007 -0.00003 -0.00025 0.00001 0.00001 0.00055 0.00018 0.00004 0.00002 0.00005 0.00001 0.00002 -0.00021 -0.00006 -0.00073 0.00003 0.00002 0.00001 0.00003 -0.00000 0.00001 -0.00002 0.00003 0.00003 -0.00001 -0.00005 -0.00006 -0.00007 -0.00022 -0.00002 0.00001 0.00015 0.00005 0.00029 -0.00003 -0.00007 -0.00015 0.00010 -0.00025 -0.00000 -0.00017 0.00011 0.00001 -0.00025 0.00006 -0.00002 -0.00003 0.00009 0.00022 0.00005 0.00008 -0.00010 -0.00015 -0.00010 0.00020 0.00007 0.00012 0.00022 -0.00008 0.00034 0.00004 0.00013 -0.00002 0.00006 0.00004 -0.00019 -0.00020 0.00005 0.00024 0.00014 0.00005 0.00004 -0.00004 0.00005 -0.00002 -0.00000 0.00025 0.00009 0.00034 0.00006 0.00004 -0.00002 -0.00004 0.00023 0.00038 0.00002 0.00001 0.00076 0.00027 0.00005 0.00002 0.00005 0.00001 0.00002 -0.00023 -0.00002 -0.00050 0.00003 0.00004 0.00001 0.00004 0.00008 0.00002 -0.00003 0.00003 0.00003 -0.00002 0.00004 0.00000 -0.00009 -0.00023 -0.00001 0.00003 0.00017 0.00012 0.00012 -0.00004 -0.00012 -0.00014 0.00009 -0.00053 -0.00013 0.00001 0.00017 0.00000 -0.00036 0.00008 -0.00002 -0.00002 0.00009 0.00018 0.00005 0.00013 -0.00006 -0.00012 -0.00011 0.00018 0.00013 0.00016 0.00047 0.00014 0.00041 0.00007 0.00004 0.00006 0.00009 0.00006 -0.00020 -0.00022 0.00006 0.00030 0.00006 -0.00008 -0.00008 -0.00022 0.00026 0.00009 -0.00046 0.00034 -0.00036 0.00044 0.00058 0.00059 -0.00011 -0.00011 0.00021 0.00013 1.81657 1.86735 3.49630 3.27754 1.83356 1.81746 1.89947 1.83177 1.82910 3.51273 3.07656 4.08614 1.84854 3.29007 1.81404 1.86606 3.36470 1.81718 1.84788 1.85347 1.83721 1.87429 2.27084 1.82376 2.18672 1.80225 1.86912 1.79244 1.81192 1.90407 2.41983 1.81076 1.79635 1.89672 1.87975 2.39717 1.78162 2.27882 1.51792 1.86985 2.68697 1.85978 1.85142 1.85565 2.90375 2.96930 2.90384 2.86589 2.80273 3.33019 3.16158 3.02969 3.10193 3.18035 0.27196 2.38944 -2.19799 -0.08052 3.06474 -0.97717 2.14044 0.19615 -1.79313 2.54576 -0.33117 1.58341 0.34245 2.17766 -1.51987 0.31533 2.18509 0.26412 -3.01116 0.69267 1.40110 -1.17826 -2.82783 -0.93478 -0.55496 1.33808 -0.64063 -2.93915 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000008 0.000739 0.000251 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.778704e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 3 4 5 5 7 7 7 9 10 11 11 13 13 13 16 16 19 19 2 3 18 5 11 6 9 8 10 12 19 16 12 15 14 15 20 17 18 20 21 0.9613 0.9882 1.8498 1.7343 0.9703 0.9617 1.0051 0.9693 0.9679 1.859 1.6281 2.1626 0.9782 1.741 0.9599 0.9875 1.7805 0.9616 0.9779 0.9808 0.9722 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 3 3 6 8 8 10 7 4 4 12 14 14 15 10 10 17 1 9 9 20 1 1 1 5 5 5 7 7 7 10 11 11 11 13 13 13 16 16 16 18 19 19 19 3 18 18 6 9 9 10 12 12 16 12 15 15 15 20 20 17 18 18 16 20 21 21 107.3902 130.1071 104.4936 125.2955 103.274 107.0936 102.6976 103.8059 109.0886 138.639 103.7511 102.93 108.6823 107.6964 137.3779 102.0868 130.5658 86.9604 107.1343 153.9727 106.5526 106.0798 106.3221 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A24 A25 A26 A27 A28 A29 A30 A31 A32 1 5 7 11 13 1 5 7 11 3 9 12 15 20 3 9 12 15 5 19 11 13 19 5 19 11 13 7 7 3 9 4 7 7 3 9 -1 -1 -1 -1 -1 -2 -2 -2 -2 166.3676 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 170.1182 166.3745 164.1956 160.5877 190.8127 181.1513 173.5783 177.7201 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 2 2 18 18 2 3 3 3 6 6 8 12 8 8 10 10 7 7 4 4 12 12 14 14 15 15 10 1 1 1 1 1 1 5 5 5 5 7 7 7 7 7 7 10 10 11 11 11 11 13 13 13 13 16 5 5 5 5 18 18 19 19 19 19 10 10 11 11 11 11 16 16 13 13 13 13 19 19 19 19 18 6 9 6 9 16 16 20 21 20 21 16 16 4 15 4 15 17 18 14 20 14 20 9 21 9 21 1 15.5555 136.8971 -125.9593 -4.6177 175.5946 -55.9909 122.6333 11.2351 -102.7279 145.8739 -18.9777 90.7057 19.6176 124.7751 -87.0777 18.0799 125.1819 15.1277 -172.5004 39.6677 80.2976 -67.5343 -162.056 -53.5928 -31.7905 76.6727 -36.7173 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0185815506 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-2.4836,.4521,.7078;-3.1321,.7755,1.3342;-1.7224,1.0781,.7423;.5346,1.5237,-1.1345;-.1929,1.8118,.8136;-.0025,2.6211,1.2912;-1.0867,-.9764,-1.882;-1.8958,-.4827,-1.7278;.4056,1.0991,1.1967;-.9445,-1.4518,-1.0501;.8994,.9916,-1.8532;.2329,.2928,-1.9939;2.8696,-.2248,-.493;3.062,-1.0618,-.9174;2.238,.2421,-1.0909;-1.0286,-1.7998,.8815;-1.458,-2.5807,1.2331;-1.6645,-1.0554,.966;1.2539,-.1635,1.6595;1.94,-.2627,.959;.6437,-.9039,1.534; 0.000000 0.957892 0.000000 0.986190 1.558585 0.000000 3.694882 4.483212 2.969015 0.000000 2.666027 3.159783 1.697919 2.099315 0.000000 3.346772 3.633505 2.374881 2.715979 0.958809 0.000000 3.270897 4.194853 3.392915 3.072089 3.979775 4.917914 0.000000 2.674240 3.533800 2.927086 3.206998 3.824079 4.725736 0.960291 0.000000 3.000960 3.555201 2.176149 2.373050 1.006395 1.578574 4.001614 4.043748 0.000000 3.013876 3.928234 3.196552 3.323921 3.832603 4.791334 0.968604 1.517636 3.657605 0.000000 4.277201 5.143855 3.690244 0.965793 2.996221 3.654549 2.796088 3.162660 3.091482 3.164650 0.000000 3.834556 4.757362 3.453499 1.531281 3.220319 4.033367 1.834252 2.281119 3.295447 2.306623 0.975888 0.000000 5.527817 6.352903 4.930494 2.986778 3.902946 4.419403 4.259792 4.929514 3.267820 4.045144 2.685418 3.077785 0.000000 5.973847 6.841941 5.497654 3.622100 4.674123 5.275653 4.260150 5.056849 4.024303 4.027640 3.125548 3.316262 0.957973 0.000000 5.057006 5.916418 4.443488 2.132142 3.464110 4.044012 3.628183 4.244917 3.053736 3.605456 1.713112 2.199644 0.987114 1.552145 0.000000 2.686684 3.355874 2.963640 4.189704 3.707639 4.556866 2.884090 3.048792 3.249667 1.964467 4.357475 3.773337 4.423304 4.529189 4.327875 0.000000 3.244350 3.751939 3.701066 5.140294 4.590269 5.401903 3.523592 3.655208 4.125024 2.598338 5.276769 4.640035 5.220899 5.230891 5.199041 0.958055 0.000000 1.734939 2.375187 2.145965 3.987462 3.226397 4.047775 2.907021 2.763659 2.996810 2.177130 4.325670 3.765424 4.834922 5.087927 4.598261 0.982706 1.562276 0.000000 3.905606 4.497154 3.352788 3.342233 2.590411 3.077028 4.322148 4.636432 1.589931 3.719489 3.714723 3.820745 2.692117 3.273631 2.949240 2.914213 3.657739 3.129480 0.000000 4.488019 5.190827 3.906122 3.090120 2.978828 3.492834 4.211957 4.688319 2.065241 3.710857 3.250285 3.455728 1.724444 2.327684 2.132060 3.343827 4.122450 3.690646 0.985579 0.000000 3.507365 4.137282 3.186474 3.609131 2.931459 3.591917 3.829904 4.155232 2.045093 3.082236 3.889887 3.747896 3.086117 3.447050 3.277977 2.006291 2.705476 2.381954 0.967570 1.556278 0.000000 H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:2.5169,-.2341,-.695;3.2609,-.7629,-.9854;1.7232,-.5828,-1.1652;-.9667,.5938,-1.607;.1878,-1.1596,-1.604;.0334,-1.8469,-2.2544;.686,2.2538,.3807;1.4473,2.166,-.1979;-.2121,-1.4817,-.7384;.8106,1.5498,1.0342;-1.4375,1.3218,-1.1814;-.7534,1.7677,-.6472;-2.8558,-.103,.5991;-3.0531,.4572,1.3507;-2.4502,.4885,-.0792;1.4135,-.1758,1.754;2.0019,-.2276,2.5083;1.9627,-.2955,.948;-.7705,-1.8018,.7154;-1.5944,-1.2648,.7806;-.1321,-1.3725,1.3022; 1.3819892 0.9748498 0.8960949 -19.14940 -19.14743 -19.13993 -19.13092 -19.11688 -19.11669 -19.11082 -1.04926 -1.03564 -1.02853 -1.02360 -1.01434 -1.00323 -0.99333 -0.57757 -0.56171 -0.55040 -0.53936 -0.53845 -0.52571 -0.52160 -0.45062 -0.42811 -0.42048 -0.41180 -0.39503 -0.39156 -0.37185 -0.34916 -0.34501 -0.33682 -0.32369 -0.32185 -0.31354 -0.30416 -0.01152 0.02507 0.03017 0.04440 0.05579 0.09243 0.09790 0.10161 0.11279 0.11549 0.13220 0.14041 0.15130 0.15524 0.15997 0.16624 0.17875 0.18486 0.18799 0.20231 0.20852 0.21058 0.22020 0.23297 0.23807 0.24326 0.25235 0.25819 0.26299 0.26706 0.26932 0.29035 0.29422 0.29819 0.30195 0.33128 0.33810 0.38001 0.41833 0.43520 0.44499 0.47584 0.49246 0.50287 0.50741 0.52738 0.53720 0.54346 0.55556 0.57368 0.57847 0.59629 0.61908 0.63606 0.64440 0.64785 0.89773 0.91717 0.94207 0.96316 0.96956 0.97879 0.99669 1.00053 1.01083 1.01889 1.02552 1.03924 1.04467 1.05635 1.06058 1.06335 1.08163 1.09367 1.09746 1.10353 1.13334 1.20239 1.23168 1.24960 1.26685 1.27613 1.29108 1.30096 1.31980 1.33289 1.34677 1.35811 1.36620 1.39200 1.40690 1.43145 1.44742 1.46164 1.48745 1.50077 1.50935 1.55167 1.58630 1.58918 1.61210 1.61893 1.65175 1.66094 1.70606 1.72171 1.73217 1.74977 1.77259 1.78529 1.81254 1.84439 2.01050 2.02261 2.02637 2.04024 2.04900 2.15863 2.17318 2.23105 2.27471 2.29758 2.32299 2.34130 2.40808 2.45785 2.47200 2.49420 2.51848 2.54936 2.58397 2.63275 2.66311 2.68118 2.69357 2.71961 2.74916 2.77535 2.80351 2.84062 3.04351 3.06813 3.08416 3.09675 3.11260 3.11814 3.12671 3.13948 3.14843 3.15124 3.15802 3.18168 3.18805 3.24065 3.28862 3.29959 3.31938 3.32732 3.33713 3.35055 3.37082 3.64854 3.67382 3.69194 3.69885 3.71787 3.74738 3.77422 3.88504 3.89593 3.90936 3.91617 3.92057 3.93411 3.93883 4.96193 4.98607 4.99893 5.00578 5.02092 5.03102 5.05903 5.37136 5.38012 5.39297 5.41266 5.41927 5.44247 5.48878 5.63493 5.65268 5.66301 5.66690 5.69485 5.70586 5.71178 49.86386 49.88124 49.88958 49.91605 49.91691 49.94261 49.96966 1-A. 4.7063 -1.7574 0.5987 5.0592 -42.8917 -54.8023 -38.4486 -5.0760 -2.4434 7.1876 2.4892 -9.4214 6.9322 -5.0760 -2.4434 7.1876 55.4297 -12.6390 11.0017 11.4687 -3.2836 16.1642 11.5734 -14.7023 -16.1210 -10.1413 -807.0631 -589.2163 -330.2465 -70.2420 -39.1985 -8.4039 24.4059 17.4935 36.2348 -220.7682 -154.9910 -141.5016 32.3695 -16.2461 -5.9304 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-2.444,.4578,.5413;-3.2605,.8887,.8089;-1.709,1.1024,.6851;.5358,1.5422,-1.0863;-.1361,1.8217,.8125;.0731,2.6151,1.3143;-1.242,-.8582,-1.7543;-1.908,-.3536,-1.263;.428,1.0785,1.1862;-.98,-1.5397,-1.1189;.8639,1.009,-1.8275;.1587,.3455,-1.9667;2.8952,-.219,-.5322;3.4943,-.7519,-1.0602;2.254,.2109,-1.1479;-1.0773,-1.8958,1.0119;-1.4408,-2.6363,1.5062;-1.7352,-1.1734,1.0499;1.2066,-.2886,1.6049;1.919,-.4183,.9434;.572,-1.0125,1.4685; 0.000000 0.961279 0.000000 0.988152 1.571084 0.000000 3.564330 4.293176 2.893157 0.000000 2.694488 3.260778 1.734258 2.033500 0.000000 3.404012 3.788020 2.420747 2.669827 0.961744 0.000000 2.906253 3.700829 3.164235 3.060816 3.872114 4.817578 0.000000 2.049663 2.768644 2.440202 3.098064 3.489948 4.402347 0.969325 0.000000 3.008217 3.712622 2.195090 2.321842 1.005130 1.582250 3.896892 3.675123 0.000000 2.981557 3.848985 3.281272 3.434700 3.967626 4.928696 0.967908 1.512907 3.761779 0.000000 4.105752 4.896552 3.597425 0.970253 2.937735 3.616052 2.815342 3.139908 3.045842 3.224546 0.000000 3.616171 4.437368 3.330617 1.532795 3.160738 3.990397 1.858978 2.292467 3.248182 2.359981 0.978192 0.000000 5.487967 6.396812 4.942361 2.995983 3.893853 4.405246 4.361012 4.860425 3.274716 4.135916 2.704064 3.140926 0.000000 6.268234 7.198072 5.792937 3.743796 4.828045 5.355253 4.788011 5.420774 4.218809 4.543466 3.257001 3.626629 0.959940 0.000000 4.998537 5.890553 4.456442 2.174505 3.485793 4.074182 3.705700 4.201722 3.087888 3.677491 1.741010 2.253666 0.987457 1.572523 0.000000 2.761997 3.544165 3.081460 4.338776 3.840066 4.665136 2.958981 2.871159 3.338110 2.162554 4.502023 3.927290 4.580088 5.147962 4.494497 0.000000 3.392707 4.027771 3.837190 5.299801 4.696518 5.468594 3.719133 3.619004 4.170623 2.882018 5.450930 4.848778 5.366488 5.872974 5.366718 0.961602 0.000000 1.849764 2.576180 2.304993 4.134673 3.403544 4.206212 2.864673 2.459981 3.125498 2.325639 4.449432 3.872225 4.985471 5.654868 4.760274 0.977870 1.560439 0.000000 3.874910 4.687724 3.358834 3.323351 2.623826 3.130642 4.195699 4.234378 1.628056 3.710189 3.685446 3.775833 2.724644 3.542692 2.987393 2.854992 3.539712 3.121657 0.000000 4.468180 5.343566 3.942279 3.142674 3.042746 3.570188 4.178816 4.417969 2.126586 3.730247 3.290573 3.485813 1.780481 2.570392 2.209405 3.341524 4.065003 3.732906 0.980797 0.000000 3.481035 4.328738 3.207747 3.613141 2.994085 3.664956 3.701450 3.747786 2.114832 3.062925 3.877472 3.716965 3.166956 3.873165 3.342302 1.925944 2.586424 2.350408 0.972194 1.563033 0.000000 H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:2.3979,.261,-.7611;3.1836,.3547,-1.307;1.6284,.1409,-1.3693;-.9892,1.3321,-1.0534;.0359,-.1538,-1.9897;-.1687,-.4235,-2.8898;.9212,1.6585,1.3157;1.6003,1.5314,.6357;-.3213,-.8676,-1.3789;.9043,.8,1.7624;-1.3926,1.7652,-.2846;-.6482,1.868,.3416;-2.8954,-.3146,.5684;-3.5138,-.1456,1.283;-2.4723,.5446,.3281;1.5157,-1.2394,1.3834;2.0799,-1.8281,1.8931;2.0566,-.8859,.6495;-.7872,-1.8687,-.1825;-1.6014,-1.4821,.2042;-.1018,-1.805,.5041; 1.4064159 0.9579234 0.8996140 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 238 RedAO= T EigKep= 3.18D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. 1 1.85158661e+00 -6.91415279e-01 2.35528401e-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 0.000726446 -0.003392143 -0.002799619 -0.002891195 0.001631746 0.001706591 0.000664915 0.002473146 0.000846668 -0.002391903 0.002571300 0.002819032 -0.000009022 -0.000118375 -0.003802873 0.000337537 0.002890563 0.001178255 0.003200995 0.001061567 -0.002930124 -0.004263722 0.001452390 0.000535349 0.000715971 0.000245223 0.001467090 0.000115084 -0.002725824 0.003651297 0.002787930 0.000461120 -0.001225216 -0.001951694 -0.001410859 -0.001004668 0.000921408 0.001028548 0.002689817 0.002146635 -0.002714339 -0.001923567 -0.000448137 0.000351489 -0.002202615 0.004597960 0.001773364 -0.001848223 -0.001235652 -0.003118636 0.001444476 -0.002623400 0.000543517 0.000398927 0.000327610 0.001435821 0.000993877 0.001124747 -0.001006795 0.000260042 -0.001852513 -0.003432822 -0.000254516 0.004597960 0.002051637 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -535.322692744364 -535.322693643981 -0.000000899617 -535.322693644891 -0.000000000910 -535.322693655401 -0.000000010510 -535.322693655861 -0.000000000461 -535.322693655868 -0.000000000007 -535.322693656 6 5.336053857106e+02 -2.054464839473e+03 5.915018993930e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495726 LenY= 11324435260 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT6913.100S Mon Apr 24 10:20:24 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 -0.706589 0.297472 0.397870 0.310390 -0.752509 0.296592 -0.591586 0.269441 0.401278 0.327860 -0.676261 0.393031 -0.682815 0.264822 0.402636 -0.711268 0.301217 0.386994 -0.669975 0.412510 0.328891 -0.00000 -19.15393 -19.15114 -19.14093 -19.12123 -19.11355 -19.11286 -19.10452 -1.04878 -1.03642 -1.02769 -1.01354 -1.00709 -0.99758 -0.98713 -0.57834 -0.56284 -0.55011 -0.53878 -0.52743 -0.52107 -0.51326 -0.44960 -0.42778 -0.42178 -0.40663 -0.38863 -0.38445 -0.36372 -0.35177 -0.34455 -0.33803 -0.31788 -0.31433 -0.30924 -0.30011 -0.01074 0.02412 0.03004 0.04569 0.06643 0.09139 0.09930 0.10356 0.11266 0.11564 0.13274 0.14259 0.15615 0.16234 0.16562 0.17298 0.17766 0.18132 0.18971 0.20329 0.21070 0.22059 0.22715 0.23353 0.24127 0.24531 0.25076 0.25342 0.25783 0.26494 0.26850 0.28587 0.28852 0.29245 0.30189 0.30640 0.36570 0.36780 0.40237 0.43760 0.44346 0.48692 0.50192 0.50871 0.52094 0.52346 0.53904 0.54983 0.56165 0.57470 0.58294 0.59099 0.61331 0.63244 0.63560 0.66582 0.90038 0.90333 0.94822 0.96493 0.97302 0.98079 0.98423 0.99281 0.99404 1.01132 1.02403 1.03500 1.04291 1.04688 1.05286 1.06441 1.07578 1.09290 1.09497 1.12005 1.13557 1.20907 1.22594 1.25748 1.25991 1.27700 1.28633 1.31615 1.32001 1.33846 1.35011 1.37081 1.38609 1.40509 1.42158 1.43842 1.44457 1.45074 1.48128 1.49364 1.50589 1.54538 1.57211 1.59932 1.61320 1.63299 1.65544 1.67328 1.70556 1.73369 1.74225 1.77427 1.79161 1.80518 1.83580 1.84455 2.00460 2.01725 2.02743 2.03947 2.08290 2.15096 2.19066 2.20499 2.27210 2.29516 2.31315 2.31838 2.38699 2.42250 2.45381 2.46385 2.47263 2.50297 2.57659 2.62880 2.63454 2.66853 2.69970 2.74336 2.74850 2.79253 2.80414 2.82900 3.04463 3.06944 3.07497 3.09589 3.11689 3.12389 3.13106 3.13193 3.13921 3.15031 3.16071 3.17273 3.18931 3.24525 3.28444 3.29751 3.30823 3.31544 3.33541 3.36547 3.38916 3.66086 3.67293 3.69382 3.69685 3.71594 3.75499 3.76807 3.87675 3.89738 3.90592 3.91580 3.92495 3.93700 3.95384 4.96336 4.97258 4.98421 5.00050 5.02153 5.03321 5.05848 5.35065 5.38199 5.39453 5.41344 5.42609 5.43933 5.50461 5.61829 5.63019 5.63788 5.66123 5.68248 5.68781 5.70115 49.87196 49.88103 49.89207 49.90516 49.91540 49.94538 49.96374 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 -0.732560 0.324932 0.387449 0.306391 -0.740157 0.296949 -0.582656 0.303513 0.396539 0.293359 -0.656006 0.381735 -0.700692 0.285408 0.391539 -0.683988 0.303433 0.356448 -0.667191 0.381296 0.354258 -0.00000 1.56472063e+00 -8.02611269e-01 -3.46528764e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.9771 -2.0400 -0.8808 4.5558 -36.9889 -57.5475 -36.2147 -3.4376 -6.1503 -4.7762 6.5948 -13.9638 7.3690 -3.4376 -6.1503 -4.7762 33.2913 -12.6439 -23.0154 18.3938 -6.2186 12.2385 0.9867 -15.6134 3.8935 -14.0224 -689.3538 -564.4047 -308.5858 -18.2408 -105.6423 -14.5773 -36.4323 -5.4376 -10.3616 -232.0462 -147.3006 -148.9294 -26.5089 1.0826 -18.4612 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -535.3226937 8.107E-9 1.348E-5 3.3426946,5.0255322,-8.3682268,-3.2081722,-7.3097416,2.0036155 C01 [X(H14O7)] -1.3289178 -0.1423139 1.1942956 -0.000018573 0.000019413 -0.000016432 -0.000004593 -0.000004320 0.000004485 0.000015104 -0.000012913 0.000005032 -0.000007754 0.000010201 0.000013075 -0.000005660 0.000038126 -0.000020535 0.000004978 0.000003129 0.000006581 0.000012182 0.000017901 -0.000001857 -0.000005095 0.000000966 0.000005689 0.000003532 -0.000042149 0.000020801 -0.000001417 -0.000010759 0.000005426 0.000014018 0.000013810 -0.000019221 -0.000007965 -0.000023305 0.000004689 -0.000000538 0.000010482 -0.000003509 0.000001487 -0.000008853 0.000011057 -0.000010921 0.000000072 -0.000006444 -0.000005170 0.000014492 -0.000009915 -0.000004745 -0.000007180 -0.000002360 0.000015611 -0.000022789 0.000012451 -0.000002678 0.000029433 0.000003397 0.000013993 -0.000016054 -0.000008865 -0.000005795 -0.000009702 -0.000003545 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-2.444,.4578,.5413;-3.2605,.8887,.8089;-1.709,1.1024,.6851;.5358,1.5422,-1.0863;-.1361,1.8217,.8125;.0731,2.6151,1.3143;-1.242,-.8582,-1.7543;-1.908,-.3536,-1.263;.428,1.0785,1.1862;-.98,-1.5397,-1.1189;.8639,1.009,-1.8275;.1587,.3455,-1.9667;2.8952,-.219,-.5322;3.4943,-.7519,-1.0602;2.254,.2109,-1.1479;-1.0773,-1.8958,1.0119;-1.4408,-2.6363,1.5062;-1.7352,-1.1734,1.0499;1.2066,-.2886,1.6049;1.919,-.4183,.9434;.572,-1.0125,1.4685; Gaussian 16 GINC-GARGANTA LAMSABHI Optimization 7H2O-solo/ CONF57 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:-2.444,.4578,.5413;-3.2605,.8887,.8089;-1.709,1.1024,.6851;.5358,1.5422,-1.0863;-.1361,1.8217,.8125;.0731,2.6151,1.3143;-1.242,-.8582,-1.7543;-1.908,-.3536,-1.263;.428,1.0785,1.1862;-.98,-1.5397,-1.1189;.8639,1.009,-1.8275;.1587,.3455,-1.9667;2.8952,-.219,-.5322;3.4943,-.7519,-1.0602;2.254,.2109,-1.1479;-1.0773,-1.8958,1.0119;-1.4408,-2.6363,1.5062;-1.7352,-1.1734,1.0499;1.2066,-.2886,1.6049;1.919,-.4183,.9434;.572,-1.0125,1.4685; Optimization 7H2O-solo/ CONF57 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/CONF57/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 3 4 5 5 7 7 7 9 10 11 11 13 13 13 16 16 19 19 2 3 18 5 11 6 9 8 10 12 19 16 12 15 14 15 20 17 18 20 21 0.9613 0.9882 1.8498 1.7343 0.9703 0.9617 1.0051 0.9693 0.9679 1.859 1.6281 2.1626 0.9782 1.741 0.9599 0.9875 1.7805 0.9616 0.9779 0.9808 0.9722 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 3 3 6 8 8 10 7 4 4 12 14 14 15 10 10 17 1 9 9 20 1 1 1 5 5 5 7 7 7 10 11 11 11 13 13 13 16 16 16 18 19 19 19 3 18 18 6 9 9 10 12 12 16 12 15 15 15 20 20 17 18 18 16 20 21 21 107.3902 130.1071 104.4936 125.2955 103.274 107.0936 102.6976 103.8059 109.0886 138.639 103.7511 102.93 108.6823 107.6964 137.3779 102.0868 130.5658 86.9604 107.1343 153.9727 106.5526 106.0798 106.3221 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 1 5 7 11 13 1 5 7 11 13 3 9 12 15 20 3 9 12 15 20 5 19 11 13 19 5 19 11 13 19 7 7 3 9 4 7 7 3 9 4 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 166.3676 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 170.1182 166.3745 164.1956 160.5877 190.8127 181.1513 173.5783 177.7201 182.211 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 2 2 18 18 2 3 3 3 6 6 8 12 8 8 10 10 7 7 4 4 12 12 14 14 15 15 10 17 1 1 1 1 1 1 5 5 5 5 7 7 7 7 7 7 10 10 11 11 11 11 13 13 13 13 16 16 5 5 5 5 18 18 19 19 19 19 10 10 11 11 11 11 16 16 13 13 13 13 19 19 19 19 18 18 6 9 6 9 16 16 20 21 20 21 16 16 4 15 4 15 17 18 14 20 14 20 9 21 9 21 1 1 15.5555 136.8971 -125.9593 -4.6177 175.5946 -55.9909 122.6333 11.2351 -102.7279 145.8739 -18.9777 90.7057 19.6176 124.7751 -87.0777 18.0799 125.1819 15.1277 -172.5004 39.6677 80.2976 -67.5343 -162.056 -53.5928 -31.7905 76.6727 -36.7173 -168.4083 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00037 0.00101 0.00124 0.00169 0.00218 0.00299 0.00381 0.00493 0.00525 0.00678 0.00840 0.00970 0.01056 0.01232 0.01281 0.01344 0.01424 0.01540 0.01631 0.01685 0.01913 0.02113 0.02133 0.02258 0.02403 0.02513 0.02714 0.02898 0.03467 0.03966 0.04374 0.05072 0.06335 0.06647 0.06956 0.07619 0.07828 0.08844 0.09515 0.09595 0.12390 0.36647 0.40701 0.42114 0.44734 0.46648 0.47147 0.48545 0.49335 0.49884 0.50564 0.52035 0.53816 0.54156 0.54306 0.54711 0.56511 Angle between quadratic step and forces= 71.13 degrees. 1 2 3 0.00097125 0.00000251 0.00000000 0.00000272 0.00000097 0.00000097 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 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 1.81655 1.86734 3.49555 3.27727 1.83351 1.81743 1.89942 1.83176 1.82908 3.51296 3.07658 4.08664 1.84852 3.29003 1.81402 1.86602 3.36462 1.81716 1.84791 1.85344 1.83718 1.87431 2.27080 1.82376 2.18682 1.80247 1.86914 1.79241 1.81176 1.90396 2.41971 1.81080 1.79647 1.89686 1.87966 2.39770 1.78175 2.27880 1.51774 1.86985 2.68733 1.85969 1.85144 1.85567 2.90366 2.96912 2.90378 2.86575 2.80278 3.33031 3.16169 3.02951 3.10180 3.18018 0.27150 2.38931 -2.19840 -0.08059 3.06470 -0.97723 2.14036 0.19609 -1.79294 2.54598 -0.33122 1.58311 0.34239 2.17774 -1.51979 0.31555 2.18484 0.26403 -3.01070 0.69233 1.40146 -1.17870 -2.82841 -0.93537 -0.55485 1.33819 -0.64084 -2.93928 0.00000 0.00001 0.00002 0.00001 0.00002 0.00001 0.00003 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00002 -0.00001 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 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00159 0.00020 0.00003 0.00001 0.00013 0.00002 0.00003 -0.00102 -0.00053 -0.00153 0.00008 -0.00013 0.00001 0.00006 -0.00070 0.00001 -0.00008 0.00011 -0.00000 0.00000 -0.00030 -0.00005 0.00001 -0.00085 -0.00008 -0.00003 0.00038 0.00085 0.00034 -0.00010 -0.00003 -0.00084 0.00001 -0.00284 -0.00004 -0.00056 0.00048 0.00000 -0.00075 -0.00005 0.00043 0.00000 0.00013 0.00047 0.00028 -0.00009 0.00037 -0.00056 -0.00045 0.00058 0.00016 0.00038 0.00086 -0.00011 0.00121 0.00024 -0.00033 -0.00069 0.00002 -0.00019 -0.00056 -0.00077 -0.00050 0.00023 0.00031 0.00020 -0.00010 -0.00021 0.00068 0.00040 -0.00362 0.00066 -0.00327 0.00100 0.00359 0.00417 -0.00005 0.00053 0.00117 0.00160 0.00000 0.00002 0.00159 0.00020 0.00003 0.00001 0.00013 0.00002 0.00003 -0.00102 -0.00053 -0.00153 0.00008 -0.00013 0.00001 0.00006 -0.00070 0.00001 -0.00008 0.00011 -0.00000 0.00000 -0.00030 -0.00005 0.00001 -0.00085 -0.00008 -0.00003 0.00038 0.00085 0.00034 -0.00010 -0.00003 -0.00084 0.00001 -0.00284 -0.00004 -0.00056 0.00048 0.00000 -0.00075 -0.00005 0.00043 0.00000 0.00014 0.00047 0.00028 -0.00009 0.00037 -0.00056 -0.00045 0.00058 0.00016 0.00038 0.00086 -0.00011 0.00121 0.00024 -0.00033 -0.00069 0.00002 -0.00019 -0.00056 -0.00077 -0.00050 0.00023 0.00031 0.00020 -0.00011 -0.00021 0.00068 0.00040 -0.00362 0.00066 -0.00327 0.00100 0.00359 0.00417 -0.00005 0.00053 0.00117 0.00160 1.81656 1.86735 3.49714 3.27747 1.83355 1.81745 1.89955 1.83178 1.82911 3.51194 3.07605 4.08511 1.84859 3.28990 1.81404 1.86609 3.36392 1.81718 1.84783 1.85355 1.83718 1.87431 2.27049 1.82371 2.18683 1.80162 1.86905 1.79239 1.81214 1.90481 2.42005 1.81070 1.79644 1.89602 1.87966 2.39485 1.78171 2.27824 1.51822 1.86985 2.68658 1.85964 1.85187 1.85567 2.90380 2.96960 2.90406 2.86567 2.80316 3.32975 3.16123 3.03009 3.10196 3.18056 0.27236 2.38920 -2.19719 -0.08036 3.06438 -0.97791 2.14037 0.19590 -1.79350 2.54521 -0.33172 1.58334 0.34270 2.17794 -1.51990 0.31534 2.18552 0.26442 -3.01432 0.69299 1.39819 -1.17769 -2.82482 -0.93120 -0.55490 1.33872 -0.63967 -2.93768 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000008 0.003954 0.000972 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.040930e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 245 A 238 A 238 364 245 35 35 394.0534051248 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) -0.0185444112 0.000000 0.961279 0.000000 0.988152 1.571084 0.000000 3.564330 4.293176 2.893157 0.000000 2.694488 3.260778 1.734258 2.033500 0.000000 3.404012 3.788020 2.420747 2.669827 0.961744 0.000000 2.906253 3.700829 3.164235 3.060816 3.872114 4.817578 0.000000 2.049663 2.768644 2.440202 3.098064 3.489948 4.402347 0.969325 0.000000 3.008217 3.712622 2.195090 2.321842 1.005130 1.582250 3.896892 3.675123 0.000000 2.981557 3.848985 3.281272 3.434700 3.967626 4.928696 0.967908 1.512907 3.761779 0.000000 4.105752 4.896552 3.597425 0.970253 2.937735 3.616052 2.815342 3.139908 3.045842 3.224546 0.000000 3.616171 4.437368 3.330617 1.532795 3.160738 3.990397 1.858978 2.292467 3.248182 2.359981 0.978192 0.000000 5.487967 6.396812 4.942361 2.995983 3.893853 4.405246 4.361012 4.860425 3.274716 4.135916 2.704064 3.140926 0.000000 6.268234 7.198072 5.792937 3.743796 4.828045 5.355253 4.788011 5.420774 4.218809 4.543466 3.257001 3.626629 0.959940 0.000000 4.998537 5.890553 4.456442 2.174505 3.485793 4.074182 3.705700 4.201722 3.087888 3.677491 1.741010 2.253666 0.987457 1.572523 0.000000 2.761997 3.544165 3.081460 4.338776 3.840066 4.665136 2.958981 2.871159 3.338110 2.162554 4.502023 3.927290 4.580088 5.147962 4.494497 0.000000 3.392707 4.027771 3.837190 5.299801 4.696518 5.468594 3.719133 3.619004 4.170623 2.882018 5.450930 4.848778 5.366488 5.872974 5.366718 0.961602 0.000000 1.849764 2.576180 2.304993 4.134673 3.403544 4.206212 2.864673 2.459981 3.125498 2.325639 4.449432 3.872225 4.985471 5.654868 4.760274 0.977870 1.560439 0.000000 3.874910 4.687724 3.358834 3.323351 2.623826 3.130642 4.195699 4.234378 1.628056 3.710189 3.685446 3.775833 2.724644 3.542692 2.987393 2.854992 3.539712 3.121657 0.000000 4.468180 5.343566 3.942279 3.142674 3.042746 3.570188 4.178816 4.417969 2.126586 3.730247 3.290573 3.485813 1.780481 2.570392 2.209405 3.341524 4.065003 3.732906 0.980797 0.000000 3.481035 4.328738 3.207747 3.613141 2.994085 3.664956 3.701450 3.747786 2.114832 3.062925 3.877472 3.716965 3.166956 3.873165 3.342302 1.925944 2.586424 2.350408 0.972194 1.563033 0.000000 H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:2.3979,.261,-.7611;3.1836,.3547,-1.307;1.6284,.1409,-1.3693;-.9892,1.3321,-1.0534;.0359,-.1538,-1.9897;-.1687,-.4235,-2.8898;.9212,1.6585,1.3157;1.6003,1.5314,.6357;-.3213,-.8676,-1.3789;.9043,.8,1.7624;-1.3926,1.7652,-.2846;-.6482,1.868,.3416;-2.8954,-.3146,.5684;-3.5138,-.1456,1.283;-2.4723,.5446,.3281;1.5157,-1.2394,1.3834;2.0799,-1.8281,1.8931;2.0566,-.8859,.6495;-.7872,-1.8687,-.1825;-1.6014,-1.4821,.2042;-.1018,-1.805,.5041; 1.4064159 0.9579234 0.8996140 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 238 RedAO= T EigKep= 3.18D-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 -535.322693655874 -535.322693656 1 5.336053836423e+02 -2.054464827459e+03 5.915018894470e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495726 LenY= 11324435260 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 21. Will process 22 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 6385 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=413068000. 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= 3.08D+01 1.29D+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= 1.71D+00 1.59D-01. 63 vectors produced by pass 2 Test12= 1.08D-14 1.52D-09 XBig12= 1.42D-02 1.82D-02. 63 vectors produced by pass 3 Test12= 1.08D-14 1.52D-09 XBig12= 3.59D-05 8.50D-04. 63 vectors produced by pass 4 Test12= 1.08D-14 1.52D-09 XBig12= 5.30D-08 2.24D-05. 36 vectors produced by pass 5 Test12= 1.08D-14 1.52D-09 XBig12= 4.26D-11 6.33D-07. 3 vectors produced by pass 6 Test12= 1.08D-14 1.52D-09 XBig12= 2.86D-14 2.98D-08. 1 vectors produced by pass 7 Test12= 1.08D-14 1.52D-09 XBig12= 3.43D-17 1.62D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 355 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 61.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 65.244 0.149 58.385 -0.967 -1.820 60.266 73.881 0.254 67.947 -1.828 -2.447 73.092 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1723S Mon Apr 24 10:24:01 2023 -19.15393 -19.15114 -19.14093 -19.12123 -19.11355 -19.11286 -19.10452 -1.04878 -1.03642 -1.02769 -1.01354 -1.00709 -0.99758 -0.98713 -0.57834 -0.56284 -0.55011 -0.53878 -0.52743 -0.52107 -0.51326 -0.44960 -0.42778 -0.42178 -0.40663 -0.38863 -0.38445 -0.36372 -0.35177 -0.34455 -0.33803 -0.31788 -0.31433 -0.30924 -0.30011 -0.01074 0.02412 0.03004 0.04569 0.06643 0.09139 0.09930 0.10356 0.11266 0.11564 0.13274 0.14259 0.15615 0.16234 0.16562 0.17298 0.17766 0.18132 0.18971 0.20329 0.21070 0.22059 0.22715 0.23353 0.24127 0.24531 0.25076 0.25342 0.25783 0.26494 0.26850 0.28587 0.28852 0.29245 0.30189 0.30640 0.36570 0.36780 0.40237 0.43760 0.44346 0.48692 0.50192 0.50871 0.52094 0.52346 0.53904 0.54983 0.56165 0.57470 0.58294 0.59099 0.61331 0.63244 0.63560 0.66582 0.90038 0.90333 0.94822 0.96493 0.97302 0.98079 0.98423 0.99281 0.99404 1.01132 1.02403 1.03500 1.04291 1.04688 1.05286 1.06441 1.07578 1.09290 1.09497 1.12005 1.13557 1.20907 1.22594 1.25748 1.25991 1.27700 1.28633 1.31615 1.32001 1.33846 1.35011 1.37081 1.38609 1.40509 1.42158 1.43842 1.44457 1.45074 1.48128 1.49364 1.50589 1.54538 1.57211 1.59932 1.61320 1.63299 1.65544 1.67328 1.70556 1.73369 1.74225 1.77427 1.79161 1.80518 1.83580 1.84455 2.00460 2.01725 2.02743 2.03947 2.08290 2.15096 2.19066 2.20499 2.27210 2.29516 2.31315 2.31838 2.38699 2.42250 2.45381 2.46385 2.47263 2.50297 2.57659 2.62880 2.63454 2.66853 2.69970 2.74336 2.74850 2.79253 2.80414 2.82900 3.04463 3.06944 3.07497 3.09589 3.11689 3.12389 3.13106 3.13193 3.13921 3.15031 3.16071 3.17273 3.18931 3.24525 3.28444 3.29751 3.30823 3.31544 3.33541 3.36547 3.38916 3.66086 3.67293 3.69382 3.69685 3.71594 3.75499 3.76807 3.87675 3.89738 3.90592 3.91580 3.92495 3.93700 3.95384 4.96336 4.97258 4.98421 5.00050 5.02153 5.03321 5.05848 5.35065 5.38199 5.39453 5.41344 5.42609 5.43933 5.50461 5.61829 5.63019 5.63788 5.66123 5.68248 5.68781 5.70115 49.87196 49.88103 49.89207 49.90516 49.91540 49.94538 49.96374 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 -0.732560 0.324932 0.387449 0.306391 -0.740157 0.296949 -0.582656 0.303513 0.396539 0.293359 -0.656006 0.381735 -0.700692 0.285408 0.391539 -0.683988 0.303433 0.356448 -0.667191 0.381296 0.354258 -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 -0.020179 -0.046669 0.014216 0.032120 -0.023745 -0.024106 0.068363 0.00000 1.56472041e+00 -8.02611363e-01 -3.46528359e-01 6.52443680e+01 1.48708549e-01 5.83849625e+01 -9.67135297e-01 -1.81997346e+00 6.02661740e+01 -3.5197 0.0008 0.0009 0.0013 1.3849 2.7386 53.6733 62.9315 67.1950 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 53.6727 62.9315 67.1948 80.4490 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0.493715e+00 -0.306524 -0.705797 21 0.407685e+00 -0.389675 -0.897260 22 0.380237e+00 -0.419945 -0.966960 23 0.337474e+00 -0.471760 -1.086268 24 0.314752e+00 -0.502032 -1.155971 25 0.308297e+00 -0.511031 -1.176692 26 0.285806e+00 -0.543929 -1.252443 27 0.247143e+00 -0.607052 -1.397788 0.771898e+06 5.887560 13.556608 1 0.438245e+01 0.641717 1.477608 2 0.381813e+01 0.581850 1.339760 3 0.361091e+01 0.557617 1.283960 4 0.310812e+01 0.492498 1.134019 5 0.263506e+01 0.420790 0.968904 6 0.246130e+01 0.391165 0.900690 7 0.195585e+01 0.291335 0.670824 8 0.190357e+01 0.279569 0.643731 9 0.181144e+01 0.258023 0.594120 10 0.167277e+01 0.223437 0.514482 11 0.155846e+01 0.192695 0.443697 12 0.147987e+01 0.170225 0.391957 13 0.145688e+01 0.163425 0.376299 14 0.143565e+01 0.157048 0.361616 15 0.139721e+01 0.145263 0.334480 16 0.135395e+01 0.131604 0.303030 17 0.133341e+01 0.124963 0.287738 18 0.128084e+01 0.107496 0.247518 19 0.125276e+01 0.097866 0.225345 20 0.120268e+01 0.080149 0.184550 21 0.114514e+01 0.058859 0.135528 22 0.112816e+01 0.052369 0.120585 23 0.110323e+01 0.042667 0.098244 24 0.109082e+01 0.037753 0.086930 25 0.108741e+01 0.036392 0.083796 26 0.107592e+01 0.031780 0.073177 27 0.105775e+01 0.024381 0.056139 0.100000e+01 0.000000 0.000000 0.556406e+08 7.745392 17.834424 0.788347e+06 5.896718 13.577694 gas ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.9771 -2.0400 -0.8808 4.5558 -36.9889 -57.5475 -36.2147 -3.4376 -6.1503 -4.7762 6.5948 -13.9638 7.3690 -3.4376 -6.1503 -4.7762 33.2913 -12.6439 -23.0154 18.3938 -6.2186 12.2385 0.9867 -15.6134 3.8935 -14.0224 -689.3539 -564.4047 -308.5858 -18.2408 -105.6423 -14.5773 -36.4323 -5.4375 -10.3616 -232.0462 -147.3006 -148.9294 -26.5089 1.0826 -18.4612 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -535.3226937 1.539E-9 1.348E-5 0.1764173 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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:-2.444,.4578,.5413;-3.2605,.8887,.8089;-1.709,1.1024,.6851;.5358,1.5422,-1.0863;-.1361,1.8217,.8125;.0731,2.6151,1.3143;-1.242,-.8582,-1.7543;-1.908,-.3536,-1.263;.428,1.0785,1.1862;-.98,-1.5397,-1.1189;.8639,1.009,-1.8275;.1587,.3455,-1.9667;2.8952,-.219,-.5322;3.4943,-.7519,-1.0602;2.254,.2109,-1.1479;-1.0773,-1.8958,1.0119;-1.4408,-2.6363,1.5062;-1.7352,-1.1734,1.0499;1.2066,-.2886,1.6049;1.919,-.4183,.9434;.572,-1.0125,1.4685; Gaussian 16 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 57 C1[X(H14O7)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=readoutput=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-2.444,.4578,.5413;-3.2605,.8887,.8089;-1.709,1.1024,.6851;.5358,1.5422,-1.0863;-.1361,1.8217,.8125;.0731,2.6151,1.3143;-1.242,-.8582,-1.7543;-1.908,-.3536,-1.263;.428,1.0785,1.1862;-.98,-1.5397,-1.1189;.8639,1.009,-1.8275;.1587,.3455,-1.9667;2.8952,-.219,-.5322;3.4943,-.7519,-1.0602;2.254,.2109,-1.1479;-1.0773,-1.8958,1.0119;-1.4408,-2.6363,1.5062;-1.7352,-1.1734,1.0499;1.2066,-.2886,1.6049;1.919,-.4183,.9434;.572,-1.0125,1.4685; 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/ CONF57 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 245 A 238 A 238 364 245 35 35 394.0534051248 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) -0.0185444112 0.000000 0.961279 0.000000 0.988152 1.571084 0.000000 3.564330 4.293176 2.893157 0.000000 2.694488 3.260778 1.734258 2.033500 0.000000 3.404012 3.788020 2.420747 2.669827 0.961744 0.000000 2.906253 3.700829 3.164235 3.060816 3.872114 4.817578 0.000000 2.049663 2.768644 2.440202 3.098064 3.489948 4.402347 0.969325 0.000000 3.008217 3.712622 2.195090 2.321842 1.005130 1.582250 3.896892 3.675123 0.000000 2.981557 3.848985 3.281272 3.434700 3.967626 4.928696 0.967908 1.512907 3.761779 0.000000 4.105752 4.896552 3.597425 0.970253 2.937735 3.616052 2.815342 3.139908 3.045842 3.224546 0.000000 3.616171 4.437368 3.330617 1.532795 3.160738 3.990397 1.858978 2.292467 3.248182 2.359981 0.978192 0.000000 5.487967 6.396812 4.942361 2.995983 3.893853 4.405246 4.361012 4.860425 3.274716 4.135916 2.704064 3.140926 0.000000 6.268234 7.198072 5.792937 3.743796 4.828045 5.355253 4.788011 5.420774 4.218809 4.543466 3.257001 3.626629 0.959940 0.000000 4.998537 5.890553 4.456442 2.174505 3.485793 4.074182 3.705700 4.201722 3.087888 3.677491 1.741010 2.253666 0.987457 1.572523 0.000000 2.761997 3.544165 3.081460 4.338776 3.840066 4.665136 2.958981 2.871159 3.338110 2.162554 4.502023 3.927290 4.580088 5.147962 4.494497 0.000000 3.392707 4.027771 3.837190 5.299801 4.696518 5.468594 3.719133 3.619004 4.170623 2.882018 5.450930 4.848778 5.366488 5.872974 5.366718 0.961602 0.000000 1.849764 2.576180 2.304993 4.134673 3.403544 4.206212 2.864673 2.459981 3.125498 2.325639 4.449432 3.872225 4.985471 5.654868 4.760274 0.977870 1.560439 0.000000 3.874910 4.687724 3.358834 3.323351 2.623826 3.130642 4.195699 4.234378 1.628056 3.710189 3.685446 3.775833 2.724644 3.542692 2.987393 2.854992 3.539712 3.121657 0.000000 4.468180 5.343566 3.942279 3.142674 3.042746 3.570188 4.178816 4.417969 2.126586 3.730247 3.290573 3.485813 1.780481 2.570392 2.209405 3.341524 4.065003 3.732906 0.980797 0.000000 3.481035 4.328738 3.207747 3.613141 2.994085 3.664956 3.701450 3.747786 2.114832 3.062925 3.877472 3.716965 3.166956 3.873165 3.342302 1.925944 2.586424 2.350408 0.972194 1.563033 0.000000 H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:2.3979,.261,-.7611;3.1836,.3547,-1.307;1.6284,.1409,-1.3693;-.9892,1.3321,-1.0534;.0359,-.1538,-1.9897;-.1687,-.4235,-2.8898;.9212,1.6585,1.3157;1.6003,1.5314,.6357;-.3213,-.8676,-1.3789;.9043,.8,1.7624;-1.3926,1.7652,-.2846;-.6482,1.868,.3416;-2.8954,-.3146,.5684;-3.5138,-.1456,1.283;-2.4723,.5446,.3281;1.5157,-1.2394,1.3834;2.0799,-1.8281,1.8931;2.0566,-.8859,.6495;-.7872,-1.8687,-.1825;-1.6014,-1.4821,.2042;-.1018,-1.805,.5041; 1.4064159 0.9579234 0.8996140 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 238 RedAO= T EigKep= 3.18D-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 -535.322693655881 -535.322693656 1 5.336053867928e+02 -2.054464828137e+03 5.915018869751e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495726 LenY= 11324435260 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT25.700S Mon Apr 24 10:24:04 2023 -19.15393 -19.15114 -19.14093 -19.12123 -19.11355 -19.11286 -19.10452 -1.04878 -1.03642 -1.02769 -1.01354 -1.00709 -0.99758 -0.98713 -0.57834 -0.56284 -0.55011 -0.53878 -0.52743 -0.52107 -0.51326 -0.44960 -0.42778 -0.42178 -0.40663 -0.38863 -0.38445 -0.36372 -0.35177 -0.34455 -0.33803 -0.31788 -0.31433 -0.30924 -0.30011 -0.01074 0.02412 0.03004 0.04569 0.06643 0.09139 0.09930 0.10356 0.11266 0.11564 0.13274 0.14259 0.15615 0.16234 0.16562 0.17298 0.17766 0.18132 0.18971 0.20329 0.21070 0.22059 0.22715 0.23353 0.24127 0.24531 0.25076 0.25342 0.25783 0.26494 0.26850 0.28587 0.28852 0.29245 0.30189 0.30640 0.36570 0.36780 0.40237 0.43760 0.44346 0.48692 0.50192 0.50871 0.52094 0.52346 0.53904 0.54983 0.56165 0.57470 0.58294 0.59099 0.61331 0.63244 0.63560 0.66582 0.90038 0.90333 0.94822 0.96493 0.97302 0.98079 0.98423 0.99281 0.99404 1.01132 1.02403 1.03500 1.04291 1.04688 1.05286 1.06441 1.07578 1.09290 1.09497 1.12005 1.13557 1.20907 1.22594 1.25748 1.25991 1.27700 1.28633 1.31615 1.32001 1.33846 1.35011 1.37081 1.38609 1.40509 1.42158 1.43842 1.44457 1.45074 1.48128 1.49364 1.50589 1.54538 1.57211 1.59932 1.61320 1.63299 1.65544 1.67328 1.70556 1.73369 1.74225 1.77427 1.79161 1.80518 1.83580 1.84455 2.00460 2.01725 2.02743 2.03947 2.08290 2.15096 2.19066 2.20499 2.27210 2.29516 2.31315 2.31838 2.38699 2.42250 2.45381 2.46385 2.47263 2.50297 2.57659 2.62880 2.63454 2.66853 2.69970 2.74336 2.74850 2.79253 2.80414 2.82900 3.04463 3.06944 3.07497 3.09589 3.11689 3.12389 3.13106 3.13193 3.13921 3.15031 3.16071 3.17273 3.18931 3.24525 3.28444 3.29751 3.30823 3.31544 3.33541 3.36547 3.38916 3.66086 3.67293 3.69382 3.69685 3.71594 3.75499 3.76807 3.87675 3.89738 3.90592 3.91580 3.92495 3.93700 3.95384 4.96336 4.97258 4.98421 5.00050 5.02153 5.03321 5.05848 5.35065 5.38199 5.39453 5.41344 5.42609 5.43933 5.50461 5.61829 5.63019 5.63788 5.66123 5.68248 5.68781 5.70115 49.87196 49.88103 49.89207 49.90516 49.91540 49.94538 49.96374 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 -0.732560 0.324932 0.387449 0.306391 -0.740157 0.296949 -0.582656 0.303513 0.396539 0.293359 -0.656006 0.381735 -0.700692 0.285408 0.391539 -0.683988 0.303433 0.356448 -0.667191 0.381296 0.354258 -0.00000 3.9771 -2.0400 -0.8808 4.5558 -36.9889 -57.5475 -36.2147 -3.4376 -6.1503 -4.7762 6.5948 -13.9638 7.3690 -3.4376 -6.1503 -4.7762 33.2913 -12.6439 -23.0154 18.3938 -6.2186 12.2385 0.9867 -15.6134 3.8935 -14.0224 -689.3538 -564.4047 -308.5858 -18.2408 -105.6424 -14.5773 -36.4323 -5.4375 -10.3616 -232.0462 -147.3006 -148.9294 -26.5089 1.0826 -18.4612 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GARGANTA LAMSABHI 24-Apr-2023 0 Wavefunction 7H2O-solo/ CONF57 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3226937 RMSD=9.951e-10 Dipole=-1.3289177,-0.142314,1.1942956 Quadrupole=3.3426944,5.0255326,-8.368227,-3.2081719,-7.3097424,2.0036153 PG=C01 [X(H14O7)] 0 -2.4439787687 0.4577577047 0.5413263337 0 -3.260533314 0.8886642704 0.8089385613 0 -1.708995826 1.1024157079 0.6850631412 0 0.5358171559 1.5422383349 -1.0862996036 0 -0.1361110001 1.8217471522 0.8125182062 0 0.0731059096 2.615094149 1.3142952194 0 -1.2419599429 -0.8581580611 -1.754283578 0 -1.9080450351 -0.3536306883 -1.2629856539 0 0.4279901713 1.0784859298 1.1862006382 0 -0.979971837 -1.5397222467 -1.118926474 0 0.8639092521 1.0089534393 -1.8274840961 0 0.1586680678 0.3455480118 -1.9667270929 0 2.8952426023 -0.2190134792 -0.5322071137 0 3.4942757423 -0.75185097 -1.0601545703 0 2.2539934207 0.210868254 -1.1478955775 0 -1.0773172959 -1.8958446878 1.0118813847 0 -1.440762651 -2.6362764027 1.5061959106 0 -1.7351913325 -1.1733616805 1.0499493195 0 1.2065831131 -0.2886437603 1.6049096776 0 1.9189953104 -0.4182796055 0.9433770346 0 0.5720470083 -1.0124643158 1.4684945418 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:-2.444,.4578,.5413;-3.2605,.8887,.8089;-1.709,1.1024,.6851;.5358,1.5422,-1.0863;-.1361,1.8217,.8125;.0731,2.6151,1.3143;-1.242,-.8582,-1.7543;-1.908,-.3536,-1.263;.428,1.0785,1.1862;-.98,-1.5397,-1.1189;.8639,1.009,-1.8275;.1587,.3455,-1.9667;2.8952,-.219,-.5322;3.4943,-.7519,-1.0602;2.254,.2109,-1.1479;-1.0773,-1.8958,1.0119;-1.4408,-2.6363,1.5062;-1.7352,-1.1734,1.0499;1.2066,-.2886,1.6049;1.919,-.4183,.9434;.572,-1.0125,1.4685; 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/ CONF57 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 245 A 238 A 238 364 245 35 35 394.0534051248 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) -0.0185444112 0.000000 0.961279 0.000000 0.988152 1.571084 0.000000 3.564330 4.293176 2.893157 0.000000 2.694488 3.260778 1.734258 2.033500 0.000000 3.404012 3.788020 2.420747 2.669827 0.961744 0.000000 2.906253 3.700829 3.164235 3.060816 3.872114 4.817578 0.000000 2.049663 2.768644 2.440202 3.098064 3.489948 4.402347 0.969325 0.000000 3.008217 3.712622 2.195090 2.321842 1.005130 1.582250 3.896892 3.675123 0.000000 2.981557 3.848985 3.281272 3.434700 3.967626 4.928696 0.967908 1.512907 3.761779 0.000000 4.105752 4.896552 3.597425 0.970253 2.937735 3.616052 2.815342 3.139908 3.045842 3.224546 0.000000 3.616171 4.437368 3.330617 1.532795 3.160738 3.990397 1.858978 2.292467 3.248182 2.359981 0.978192 0.000000 5.487967 6.396812 4.942361 2.995983 3.893853 4.405246 4.361012 4.860425 3.274716 4.135916 2.704064 3.140926 0.000000 6.268234 7.198072 5.792937 3.743796 4.828045 5.355253 4.788011 5.420774 4.218809 4.543466 3.257001 3.626629 0.959940 0.000000 4.998537 5.890553 4.456442 2.174505 3.485793 4.074182 3.705700 4.201722 3.087888 3.677491 1.741010 2.253666 0.987457 1.572523 0.000000 2.761997 3.544165 3.081460 4.338776 3.840066 4.665136 2.958981 2.871159 3.338110 2.162554 4.502023 3.927290 4.580088 5.147962 4.494497 0.000000 3.392707 4.027771 3.837190 5.299801 4.696518 5.468594 3.719133 3.619004 4.170623 2.882018 5.450930 4.848778 5.366488 5.872974 5.366718 0.961602 0.000000 1.849764 2.576180 2.304993 4.134673 3.403544 4.206212 2.864673 2.459981 3.125498 2.325639 4.449432 3.872225 4.985471 5.654868 4.760274 0.977870 1.560439 0.000000 3.874910 4.687724 3.358834 3.323351 2.623826 3.130642 4.195699 4.234378 1.628056 3.710189 3.685446 3.775833 2.724644 3.542692 2.987393 2.854992 3.539712 3.121657 0.000000 4.468180 5.343566 3.942279 3.142674 3.042746 3.570188 4.178816 4.417969 2.126586 3.730247 3.290573 3.485813 1.780481 2.570392 2.209405 3.341524 4.065003 3.732906 0.980797 0.000000 3.481035 4.328738 3.207747 3.613141 2.994085 3.664956 3.701450 3.747786 2.114832 3.062925 3.877472 3.716965 3.166956 3.873165 3.342302 1.925944 2.586424 2.350408 0.972194 1.563033 0.000000 H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:2.3979,.261,-.7611;3.1836,.3547,-1.307;1.6284,.1409,-1.3693;-.9892,1.3321,-1.0534;.0359,-.1538,-1.9897;-.1687,-.4235,-2.8898;.9212,1.6585,1.3157;1.6003,1.5314,.6357;-.3213,-.8676,-1.3789;.9043,.8,1.7624;-1.3926,1.7652,-.2846;-.6482,1.868,.3416;-2.8954,-.3146,.5684;-3.5138,-.1456,1.283;-2.4723,.5446,.3281;1.5157,-1.2394,1.3834;2.0799,-1.8281,1.8931;2.0566,-.8859,.6495;-.7872,-1.8687,-.1825;-1.6014,-1.4821,.2042;-.1018,-1.805,.5041; 1.4064159 0.9579234 0.8996140 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 238 RedAO= T EigKep= 3.18D-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 -535.322693655880 -535.322693656 1 5.336053867928e+02 -2.054464828137e+03 5.915018869751e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495726 LenY= 11324435260 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 7.1543 173.30 0.0132 0.000 35 36 0.68916 -535.059778385 2 Singlet-A 7.4022 167.50 0.0407 0.000 32 36 0.10908 33 36 0.40065 34 36 0.55982 3 Singlet-A 7.4438 166.56 0.0268 0.000 32 36 -0.27081 33 36 0.53688 34 36 -0.32955 4 Singlet-A 7.5955 163.23 0.0143 0.000 32 36 0.62767 33 36 0.16073 34 36 -0.22443 5 Singlet-A 7.9039 156.87 0.0193 0.000 29 36 0.18617 30 36 -0.14242 31 36 0.63184 31 37 -0.13535 6 Singlet-A 8.0147 154.70 0.0538 0.000 30 36 0.64114 30 37 0.19487 31 36 0.15582 7 Singlet-A 8.0950 153.16 0.0225 0.000 34 38 -0.23926 34 39 -0.20571 35 36 -0.10262 35 37 -0.27055 35 38 0.47902 35 39 0.17935 8 Singlet-A 8.1690 151.77 0.0537 0.000 29 36 -0.35757 34 38 -0.15040 35 37 0.51081 35 39 0.16421 9 Singlet-A 8.1882 151.42 0.0376 0.000 29 36 0.51977 31 36 -0.16667 34 38 -0.15352 35 37 0.31615 10 Singlet-A 8.3158 149.10 0.0544 0.000 34 38 0.40245 34 39 0.20833 35 37 0.17772 35 38 0.45150 11 Singlet-A 8.3580 148.34 0.0062 0.000 32 37 0.26376 33 37 0.25739 34 37 0.58009 12 Singlet-A 8.4895 146.04 0.0049 0.000 32 37 -0.16921 33 37 0.60573 33 38 0.15957 34 37 -0.18752 35 39 0.12999 13 Singlet-A 8.5775 144.55 0.0246 0.000 32 37 -0.23737 32 38 0.29467 33 37 -0.16814 33 38 0.39917 34 37 0.21322 34 38 0.27842 35 39 0.13859 14 Singlet-A 8.6098 144.00 0.0043 0.000 28 36 0.15284 32 37 0.54639 33 38 0.24937 34 37 -0.24567 34 38 0.10077 15 Singlet-A 8.6528 143.29 0.0094 0.000 32 38 -0.32560 33 37 -0.11520 34 39 0.12755 35 38 -0.14278 35 39 0.54740 16 Singlet-A 8.6808 142.83 0.0081 0.000 28 36 -0.17953 32 38 0.41740 33 38 -0.39821 34 38 0.13739 35 39 0.25330 17 Singlet-A 8.7916 141.03 0.0085 0.000 28 36 0.58693 29 36 -0.11281 31 37 0.18411 32 37 -0.11264 33 38 -0.20707 18 Singlet-A 8.8505 140.09 0.0210 0.000 28 36 -0.19854 31 36 0.15881 31 37 0.48920 31 38 -0.30001 31 39 0.21243 35 39 0.11989 19 Singlet-A 8.8891 139.48 0.0012 0.000 32 38 0.25391 34 38 -0.28519 34 39 0.55053 20 Singlet-A 8.9496 138.54 0.0077 0.000 30 36 -0.20737 30 37 0.58393 30 39 -0.12637 33 39 -0.15429 PT1527.300S Mon Apr 24 10:27:16 2023 -19.15393 -19.15114 -19.14093 -19.12123 -19.11355 -19.11286 -19.10452 -1.04878 -1.03642 -1.02769 -1.01354 -1.00709 -0.99758 -0.98713 -0.57834 -0.56284 -0.55011 -0.53878 -0.52743 -0.52107 -0.51326 -0.44960 -0.42778 -0.42178 -0.40663 -0.38863 -0.38445 -0.36372 -0.35177 -0.34455 -0.33803 -0.31788 -0.31433 -0.30924 -0.30011 -0.01074 0.02412 0.03004 0.04569 0.06643 0.09139 0.09930 0.10356 0.11266 0.11564 0.13274 0.14259 0.15615 0.16234 0.16562 0.17298 0.17766 0.18132 0.18971 0.20329 0.21070 0.22059 0.22715 0.23353 0.24127 0.24531 0.25076 0.25342 0.25783 0.26494 0.26850 0.28587 0.28852 0.29245 0.30189 0.30640 0.36570 0.36780 0.40237 0.43760 0.44346 0.48692 0.50192 0.50871 0.52094 0.52346 0.53904 0.54983 0.56165 0.57470 0.58294 0.59099 0.61331 0.63244 0.63560 0.66582 0.90038 0.90333 0.94822 0.96493 0.97302 0.98079 0.98423 0.99281 0.99404 1.01132 1.02403 1.03500 1.04291 1.04688 1.05286 1.06441 1.07578 1.09290 1.09497 1.12005 1.13557 1.20907 1.22594 1.25748 1.25991 1.27700 1.28633 1.31615 1.32001 1.33846 1.35011 1.37081 1.38609 1.40509 1.42158 1.43842 1.44457 1.45074 1.48128 1.49364 1.50589 1.54538 1.57211 1.59932 1.61320 1.63299 1.65544 1.67328 1.70556 1.73369 1.74225 1.77427 1.79161 1.80518 1.83580 1.84455 2.00460 2.01725 2.02743 2.03947 2.08290 2.15096 2.19066 2.20499 2.27210 2.29516 2.31315 2.31838 2.38699 2.42250 2.45381 2.46385 2.47263 2.50297 2.57659 2.62880 2.63454 2.66853 2.69970 2.74336 2.74850 2.79253 2.80414 2.82900 3.04463 3.06944 3.07497 3.09589 3.11689 3.12389 3.13106 3.13193 3.13921 3.15031 3.16071 3.17273 3.18931 3.24525 3.28444 3.29751 3.30823 3.31544 3.33541 3.36547 3.38916 3.66086 3.67293 3.69382 3.69685 3.71594 3.75499 3.76807 3.87675 3.89738 3.90592 3.91580 3.92495 3.93700 3.95384 4.96336 4.97258 4.98421 5.00050 5.02153 5.03321 5.05848 5.35065 5.38199 5.39453 5.41344 5.42609 5.43933 5.50461 5.61829 5.63019 5.63788 5.66123 5.68248 5.68781 5.70115 49.87196 49.88103 49.89207 49.90516 49.91540 49.94538 49.96374 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 -0.732560 0.324932 0.387449 0.306391 -0.740157 0.296949 -0.582656 0.303513 0.396539 0.293359 -0.656006 0.381735 -0.700692 0.285408 0.391539 -0.683988 0.303433 0.356448 -0.667191 0.381296 0.354258 -0.00000 3.9771 -2.0400 -0.8808 4.5558 -36.9889 -57.5475 -36.2147 -3.4376 -6.1503 -4.7762 6.5948 -13.9638 7.3690 -3.4376 -6.1503 -4.7762 33.2913 -12.6439 -23.0154 18.3938 -6.2186 12.2385 0.9867 -15.6134 3.8935 -14.0224 -689.3538 -564.4047 -308.5858 -18.2408 -105.6424 -14.5773 -36.4323 -5.4375 -10.3616 -232.0462 -147.3006 -148.9294 -26.5089 1.0826 -18.4612 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GARGANTA LAMSABHI 24-Apr-2023 0 Electronic spectrum 7H2O-solo/ CONF57gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3226937 RMSD=9.951e-10 PG=C01 [X(H14O7)] 0 -2.4439787687 0.4577577047 0.5413263337 0 -3.260533314 0.8886642704 0.8089385613 0 -1.708995826 1.1024157079 0.6850631412 0 0.5358171559 1.5422383349 -1.0862996036 0 -0.1361110001 1.8217471522 0.8125182062 0 0.0731059096 2.615094149 1.3142952194 0 -1.2419599429 -0.8581580611 -1.754283578 0 -1.9080450351 -0.3536306883 -1.2629856539 0 0.4279901713 1.0784859298 1.1862006382 0 -0.979971837 -1.5397222467 -1.118926474 0 0.8639092521 1.0089534393 -1.8274840961 0 0.1586680678 0.3455480118 -1.9667270929 0 2.8952426023 -0.2190134792 -0.5322071137 0 3.4942757423 -0.75185097 -1.0601545703 0 2.2539934207 0.210868254 -1.1478955775 0 -1.0773172959 -1.8958446878 1.0118813847 0 -1.440762651 -2.6362764027 1.5061959106 0 -1.7351913325 -1.1733616805 1.0499493195 0 1.2065831131 -0.2886437603 1.6049096776 0 1.9189953104 -0.4182796055 0.9433770346 0 0.5720470083 -1.0124643158 1.4684945418 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:-2.444,.4578,.5413;-3.2605,.8887,.8089;-1.709,1.1024,.6851;.5358,1.5422,-1.0863;-.1361,1.8217,.8125;.0731,2.6151,1.3143;-1.242,-.8582,-1.7543;-1.908,-.3536,-1.263;.428,1.0785,1.1862;-.98,-1.5397,-1.1189;.8639,1.009,-1.8275;.1587,.3455,-1.9667;2.8952,-.219,-.5322;3.4943,-.7519,-1.0602;2.254,.2109,-1.1479;-1.0773,-1.8958,1.0119;-1.4408,-2.6363,1.5062;-1.7352,-1.1734,1.0499;1.2066,-.2886,1.6049;1.919,-.4183,.9434;.572,-1.0125,1.4685; 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/ CONF57 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 441 A 399 A 399 560 441 35 35 394.0534051248 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) -0.0185444112 0.000000 0.961279 0.000000 0.988152 1.571084 0.000000 3.564330 4.293176 2.893157 0.000000 2.694488 3.260778 1.734258 2.033500 0.000000 3.404012 3.788020 2.420747 2.669827 0.961744 0.000000 2.906253 3.700829 3.164235 3.060816 3.872114 4.817578 0.000000 2.049663 2.768644 2.440202 3.098064 3.489948 4.402347 0.969325 0.000000 3.008217 3.712622 2.195090 2.321842 1.005130 1.582250 3.896892 3.675123 0.000000 2.981557 3.848985 3.281272 3.434700 3.967626 4.928696 0.967908 1.512907 3.761779 0.000000 4.105752 4.896552 3.597425 0.970253 2.937735 3.616052 2.815342 3.139908 3.045842 3.224546 0.000000 3.616171 4.437368 3.330617 1.532795 3.160738 3.990397 1.858978 2.292467 3.248182 2.359981 0.978192 0.000000 5.487967 6.396812 4.942361 2.995983 3.893853 4.405246 4.361012 4.860425 3.274716 4.135916 2.704064 3.140926 0.000000 6.268234 7.198072 5.792937 3.743796 4.828045 5.355253 4.788011 5.420774 4.218809 4.543466 3.257001 3.626629 0.959940 0.000000 4.998537 5.890553 4.456442 2.174505 3.485793 4.074182 3.705700 4.201722 3.087888 3.677491 1.741010 2.253666 0.987457 1.572523 0.000000 2.761997 3.544165 3.081460 4.338776 3.840066 4.665136 2.958981 2.871159 3.338110 2.162554 4.502023 3.927290 4.580088 5.147962 4.494497 0.000000 3.392707 4.027771 3.837190 5.299801 4.696518 5.468594 3.719133 3.619004 4.170623 2.882018 5.450930 4.848778 5.366488 5.872974 5.366718 0.961602 0.000000 1.849764 2.576180 2.304993 4.134673 3.403544 4.206212 2.864673 2.459981 3.125498 2.325639 4.449432 3.872225 4.985471 5.654868 4.760274 0.977870 1.560439 0.000000 3.874910 4.687724 3.358834 3.323351 2.623826 3.130642 4.195699 4.234378 1.628056 3.710189 3.685446 3.775833 2.724644 3.542692 2.987393 2.854992 3.539712 3.121657 0.000000 4.468180 5.343566 3.942279 3.142674 3.042746 3.570188 4.178816 4.417969 2.126586 3.730247 3.290573 3.485813 1.780481 2.570392 2.209405 3.341524 4.065003 3.732906 0.980797 0.000000 3.481035 4.328738 3.207747 3.613141 2.994085 3.664956 3.701450 3.747786 2.114832 3.062925 3.877472 3.716965 3.166956 3.873165 3.342302 1.925944 2.586424 2.350408 0.972194 1.563033 0.000000 H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:2.3979,.261,-.7611;3.1836,.3547,-1.307;1.6284,.1409,-1.3693;-.9892,1.3321,-1.0534;.0359,-.1538,-1.9897;-.1687,-.4235,-2.8898;.9212,1.6585,1.3157;1.6003,1.5314,.6357;-.3213,-.8676,-1.3789;.9043,.8,1.7624;-1.3926,1.7652,-.2846;-.6482,1.868,.3416;-2.8954,-.3146,.5684;-3.5138,-.1456,1.283;-2.4723,.5446,.3281;1.5157,-1.2394,1.3834;2.0799,-1.8281,1.8931;2.0566,-.8859,.6495;-.7872,-1.8687,-.1825;-1.6014,-1.4821,.2042;-.1018,-1.805,.5041; 1.4064159 0.9579234 0.8996140 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= 1.93D-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 -535.328345565583 -535.344316226470 -0.015970660887 -535.344425287368 -0.000109060898 -535.344487677772 -0.000062390403 -535.344499984871 -0.000012307100 -535.344500207017 -0.000000222146 -535.344500226655 -0.000000019638 -535.344500231255 -0.000000004600 -535.344500231291 -0.000000000036 -535.344500231 9 5.335449007305e+02 -2.054543494840e+03 5.916192331649e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324223874 LenY= 11324028952 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT522.700S Mon Apr 24 10:28:21 2023 -19.15162 -19.14915 -19.13893 -19.12117 -19.11299 -19.11221 -19.10430 -1.04567 -1.03329 -1.02492 -1.01177 -1.00511 -0.99571 -0.98529 -0.57508 -0.55966 -0.54707 -0.53681 -0.52584 -0.51922 -0.51172 -0.44805 -0.42702 -0.42056 -0.40640 -0.38852 -0.38463 -0.36384 -0.35033 -0.34334 -0.33665 -0.31757 -0.31457 -0.30931 -0.30045 -0.01078 0.02363 0.02935 0.04476 0.06542 0.09068 0.09934 0.10348 0.11289 0.11520 0.13265 0.14149 0.15504 0.16180 0.16374 0.17165 0.17567 0.18000 0.18782 0.20075 0.20641 0.21870 0.22341 0.23048 0.23801 0.24298 0.24729 0.25054 0.25394 0.26198 0.26360 0.28066 0.28356 0.28874 0.29710 0.30139 0.35097 0.35799 0.38558 0.41249 0.43111 0.45933 0.47343 0.47617 0.48971 0.49234 0.50632 0.51662 0.52439 0.53239 0.53743 0.54799 0.55908 0.56847 0.58962 0.59382 0.61417 0.62966 0.64175 0.65559 0.66455 0.67034 0.69218 0.71062 0.73186 0.75410 0.75849 0.77080 0.77658 0.78248 0.80161 0.81449 0.82483 0.83191 0.83804 0.85601 0.86460 0.87472 0.88387 0.89226 0.90664 0.91750 0.92522 0.93293 0.94152 0.94503 0.95635 0.96536 0.97801 0.97907 0.99482 1.01264 1.02390 1.03254 1.04294 1.04722 1.05766 1.06685 1.07237 1.07716 1.09304 1.10949 1.11708 1.12439 1.14040 1.15704 1.17155 1.18293 1.18590 1.19571 1.21166 1.23224 1.24116 1.24591 1.26313 1.26371 1.27651 1.29748 1.30852 1.32790 1.34080 1.34740 1.36396 1.37190 1.39953 1.41064 1.42366 1.44694 1.45864 1.47914 1.48138 1.49932 1.50912 1.53390 1.53605 1.55940 1.59430 1.62011 1.62910 1.63820 1.67647 1.69486 1.73383 1.75290 1.78327 1.80260 1.81651 1.84301 1.88200 1.89452 1.91973 1.99620 2.00769 2.05034 2.07352 2.14981 2.16693 2.18439 2.23461 2.27061 2.30040 2.64350 2.65294 2.69998 2.71601 2.72032 2.77062 2.77993 2.81916 2.82762 2.87333 2.89891 2.94942 2.96759 2.99435 3.06069 3.11158 3.14020 3.15063 3.17077 3.19014 3.20126 3.21143 3.24213 3.27688 3.28266 3.30224 3.32121 3.32796 3.36647 3.37654 3.38432 3.39402 3.40143 3.41422 3.42472 3.44485 3.45233 3.45379 3.46743 3.46790 3.47626 3.49521 3.51007 3.51393 3.52474 3.55137 3.56077 3.59097 3.59969 3.78375 3.80870 3.82577 3.83961 3.84825 3.90454 3.94331 3.98608 4.00991 4.03461 4.05837 4.08216 4.08798 4.12118 4.12765 4.14805 4.18140 4.19773 4.22625 4.27764 4.29156 4.32696 4.33304 4.34163 4.35329 4.38035 4.41102 4.41363 4.59990 4.62435 4.63996 4.65192 4.69292 4.69688 4.74522 4.80717 4.80817 4.82953 4.85346 4.85890 4.88791 4.89309 5.04046 5.05637 5.06353 5.07286 5.08698 5.09424 5.14918 5.16636 5.17203 5.18095 5.19431 5.20405 5.21034 5.23274 5.24913 5.26181 5.26937 5.27266 5.29990 5.30480 5.31528 5.32388 5.33985 5.35069 5.35895 5.37944 5.38223 5.41034 5.43575 5.43882 5.45311 5.46514 5.47583 5.48434 5.49900 5.50960 5.53736 5.56107 5.58667 5.58809 5.60392 5.60832 5.62339 5.63337 5.65103 5.67718 5.70901 5.72424 5.75044 5.76291 5.77193 5.78191 5.79984 5.83933 5.86113 5.88777 6.89573 6.94184 6.96182 6.97476 6.98028 6.99307 7.01750 7.03715 7.04376 7.05653 7.07650 7.08605 7.10031 7.14369 14.32877 14.33597 14.34887 14.35415 14.37989 14.38154 14.39776 14.40010 14.40547 14.42059 14.42443 14.42962 14.43119 14.44262 14.45382 14.46055 14.46597 14.47238 14.47972 14.49600 14.50244 14.65252 14.66159 14.67331 14.68100 14.68403 14.69905 14.71511 15.02343 15.04243 15.05155 15.07156 15.08467 15.10569 15.11010 49.97359 50.00497 50.01846 50.02350 50.05291 50.06575 50.08132 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 -0.670731 0.273118 0.414128 0.290006 -0.739346 0.255603 -0.559510 0.276305 0.482855 0.272199 -0.672829 0.384075 -0.685287 0.234297 0.436739 -0.626750 0.262585 0.349216 -0.704032 0.380653 0.346705 -0.00000 3.7600 -1.9223 -0.8346 4.3046 -37.0669 -56.5088 -36.1706 -3.1497 -5.8022 -4.5265 6.1819 -13.2600 7.0781 -3.1497 -5.8022 -4.5265 31.5905 -11.7872 -22.0655 17.1621 -6.0038 11.4384 0.9356 -14.9858 4.1107 -13.6477 -689.3744 -555.3635 -308.1457 -15.3938 -103.1695 -14.3400 -33.2214 -4.5388 -10.1385 -229.7296 -149.3196 -147.2747 -26.1349 2.1399 -18.0486 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GARGANTA LAMSABHI 24-Apr-2023 0 Single Point 7H2O-solo/ CONF57 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3445002 RMSD=6.737e-09 Dipole=-1.257029,-0.1330728,1.1270614 Quadrupole=3.1567039,4.8203869,-7.9770908,-3.0532459,-6.8495172,1.9406082 PG=C01 [X(H14O7)] 0 -2.4439787687 0.4577577047 0.5413263337 0 -3.260533314 0.8886642704 0.8089385613 0 -1.708995826 1.1024157079 0.6850631412 0 0.5358171559 1.5422383349 -1.0862996036 0 -0.1361110001 1.8217471522 0.8125182062 0 0.0731059096 2.615094149 1.3142952194 0 -1.2419599429 -0.8581580611 -1.754283578 0 -1.9080450351 -0.3536306883 -1.2629856539 0 0.4279901713 1.0784859298 1.1862006382 0 -0.979971837 -1.5397222467 -1.118926474 0 0.8639092521 1.0089534393 -1.8274840961 0 0.1586680678 0.3455480118 -1.9667270929 0 2.8952426023 -0.2190134792 -0.5322071137 0 3.4942757423 -0.75185097 -1.0601545703 0 2.2539934207 0.210868254 -1.1478955775 0 -1.0773172959 -1.8958446878 1.0118813847 0 -1.440762651 -2.6362764027 1.5061959106 0 -1.7351913325 -1.1733616805 1.0499493195 0 1.2065831131 -0.2886437603 1.6049096776 0 1.9189953104 -0.4182796055 0.9433770346 0 0.5720470083 -1.0124643158 1.4684945418